Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10023537/Gau-675791.inp" -scrdir="/home/rzepa/ax3-run/10023537/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 675792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 1-Dec-2016 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.69798.ax4-login/rwf ---------------------------------------------------------------------- # opt wb97xd/def2tzvpp geom=connectivity integral=(acc2e=12,grid=ultra fine) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,87=12/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/87=12/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,87=12/2; 7/87=12/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ FAZWIM ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe 3.31964 -0.17288 -0.0046 C 0.69328 0.3423 -0.00515 C 1.59283 -0.06209 1.17349 C 2.19481 -1.4525 1.20848 C 2.48363 -1.96685 0.04744 C 2.16853 -1.38415 -1.1637 C 1.57315 -0.0829 -1.16764 C 4.97788 0.26762 -1.14499 C 5.36348 -0.40348 0.04799 C 4.92775 0.44241 1.13824 C 4.29285 1.49973 0.64162 C 4.27481 1.266 -0.73193 C -0.69328 -0.3423 0.00515 C -1.59283 0.06209 -1.17349 C -1.57315 0.0829 1.16764 Fe -3.31964 0.17288 0.0046 C -2.19481 1.4525 -1.20848 C -2.16853 1.38415 1.1637 C -2.48363 1.96685 -0.04744 C -4.97788 -0.26762 1.14499 C -5.36348 0.40348 -0.04799 C -4.92775 -0.44241 -1.13824 C -4.29285 -1.49973 -0.64162 C -4.27481 -1.266 0.73193 H 1.1713 0.40605 2.03839 H 1.9919 -2.08763 2.04535 H 2.50088 -3.03668 0.05495 H 1.94912 -2.0123 -2.00166 H 1.13358 0.35925 -2.03722 H 5.5477 0.22076 -2.04943 H 6.21959 -1.04246 0.10871 H 5.45583 0.49056 2.0676 H 4.29946 2.44862 1.13605 H 4.24475 2.11495 -1.38254 H -1.1713 -0.40605 -2.03839 H -1.13358 -0.35925 2.03722 H -1.9919 2.08763 -2.04535 H -1.94912 2.0123 2.00166 H -2.50088 3.03668 -0.05495 H -5.5477 -0.22076 2.04943 H -6.21959 1.04246 -0.10871 H -5.45583 -0.49056 -2.0676 H -4.29946 -2.44862 -1.13605 H -4.24475 -2.11495 1.38254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0933 estimate D2E/DX2 ! ! R2 R(1,4) 2.0915 estimate D2E/DX2 ! ! R3 R(1,5) 1.9799 estimate D2E/DX2 ! ! R4 R(1,6) 2.0336 estimate D2E/DX2 ! ! R5 R(1,7) 2.1002 estimate D2E/DX2 ! ! R6 R(1,8) 2.0602 estimate D2E/DX2 ! ! R7 R(1,9) 2.0575 estimate D2E/DX2 ! ! R8 R(1,10) 2.0666 estimate D2E/DX2 ! ! R9 R(1,11) 2.0402 estimate D2E/DX2 ! ! R10 R(1,12) 1.874 estimate D2E/DX2 ! ! R11 R(2,3) 1.5369 estimate D2E/DX2 ! ! R12 R(2,7) 1.5187 estimate D2E/DX2 ! ! R13 R(2,13) 1.5464 estimate D2E/DX2 ! ! R14 R(3,4) 1.5155 estimate D2E/DX2 ! ! R15 R(3,25) 1.07 estimate D2E/DX2 ! ! R16 R(4,5) 1.3023 estimate D2E/DX2 ! ! R17 R(4,26) 1.07 estimate D2E/DX2 ! ! R18 R(5,6) 1.3805 estimate D2E/DX2 ! ! R19 R(5,27) 1.07 estimate D2E/DX2 ! ! R20 R(6,7) 1.431 estimate D2E/DX2 ! ! R21 R(6,28) 1.07 estimate D2E/DX2 ! ! R22 R(7,29) 1.07 estimate D2E/DX2 ! ! R23 R(8,9) 1.4221 estimate D2E/DX2 ! ! R24 R(8,12) 1.2891 estimate D2E/DX2 ! ! R25 R(8,30) 1.07 estimate D2E/DX2 ! ! R26 R(9,10) 1.4471 estimate D2E/DX2 ! ! R27 R(9,31) 1.07 estimate D2E/DX2 ! ! R28 R(10,11) 1.3295 estimate D2E/DX2 ! ! R29 R(10,32) 1.07 estimate D2E/DX2 ! ! R30 R(11,12) 1.3934 estimate D2E/DX2 ! ! R31 R(11,33) 1.07 estimate D2E/DX2 ! ! R32 R(12,34) 1.07 estimate D2E/DX2 ! ! R33 R(13,14) 1.5369 estimate D2E/DX2 ! ! R34 R(13,15) 1.5187 estimate D2E/DX2 ! ! R35 R(14,16) 2.0933 estimate D2E/DX2 ! ! R36 R(14,17) 1.5155 estimate D2E/DX2 ! ! R37 R(14,35) 1.07 estimate D2E/DX2 ! ! R38 R(15,16) 2.1002 estimate D2E/DX2 ! ! R39 R(15,18) 1.431 estimate D2E/DX2 ! ! R40 R(15,36) 1.07 estimate D2E/DX2 ! ! R41 R(16,17) 2.0915 estimate D2E/DX2 ! ! R42 R(16,18) 2.0336 estimate D2E/DX2 ! ! R43 R(16,19) 1.9799 estimate D2E/DX2 ! ! R44 R(16,20) 2.0602 estimate D2E/DX2 ! ! R45 R(16,21) 2.0575 estimate D2E/DX2 ! ! R46 R(16,22) 2.0666 estimate D2E/DX2 ! ! R47 R(16,23) 2.0402 estimate D2E/DX2 ! ! R48 R(16,24) 1.874 estimate D2E/DX2 ! ! R49 R(17,19) 1.3023 estimate D2E/DX2 ! ! R50 R(17,37) 1.07 estimate D2E/DX2 ! ! R51 R(18,19) 1.3805 estimate D2E/DX2 ! ! R52 R(18,38) 1.07 estimate D2E/DX2 ! ! R53 R(19,39) 1.07 estimate D2E/DX2 ! ! R54 R(20,21) 1.4221 estimate D2E/DX2 ! ! R55 R(20,24) 1.2891 estimate D2E/DX2 ! ! R56 R(20,40) 1.07 estimate D2E/DX2 ! ! R57 R(21,22) 1.4471 estimate D2E/DX2 ! ! R58 R(21,41) 1.07 estimate D2E/DX2 ! ! R59 R(22,23) 1.3295 estimate D2E/DX2 ! ! R60 R(22,42) 1.07 estimate D2E/DX2 ! ! R61 R(23,24) 1.3934 estimate D2E/DX2 ! ! R62 R(23,43) 1.07 estimate D2E/DX2 ! ! R63 R(24,44) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,5) 71.6296 estimate D2E/DX2 ! ! A2 A(3,1,6) 83.4171 estimate D2E/DX2 ! ! A3 A(3,1,7) 67.8775 estimate D2E/DX2 ! ! A4 A(3,1,8) 164.6187 estimate D2E/DX2 ! ! A5 A(3,1,9) 144.1926 estimate D2E/DX2 ! ! A6 A(3,1,10) 108.3563 estimate D2E/DX2 ! ! A7 A(3,1,11) 99.8956 estimate D2E/DX2 ! ! A8 A(3,1,12) 126.745 estimate D2E/DX2 ! ! A9 A(4,1,6) 70.2295 estimate D2E/DX2 ! ! A10 A(4,1,7) 84.2706 estimate D2E/DX2 ! ! A11 A(4,1,8) 152.2238 estimate D2E/DX2 ! ! A12 A(4,1,9) 116.7984 estimate D2E/DX2 ! ! A13 A(4,1,10) 106.2551 estimate D2E/DX2 ! ! A14 A(4,1,11) 125.0599 estimate D2E/DX2 ! ! A15 A(5,1,7) 72.6769 estimate D2E/DX2 ! ! A16 A(5,1,8) 123.2409 estimate D2E/DX2 ! ! A17 A(5,1,9) 108.4951 estimate D2E/DX2 ! ! A18 A(5,1,10) 125.7197 estimate D2E/DX2 ! ! A19 A(5,1,11) 159.3813 estimate D2E/DX2 ! ! A20 A(5,1,12) 157.0951 estimate D2E/DX2 ! ! A21 A(6,1,8) 105.513 estimate D2E/DX2 ! ! A22 A(6,1,9) 120.6697 estimate D2E/DX2 ! ! A23 A(6,1,10) 158.9062 estimate D2E/DX2 ! ! A24 A(6,1,11) 159.8582 estimate D2E/DX2 ! ! A25 A(6,1,12) 121.6428 estimate D2E/DX2 ! ! A26 A(7,1,8) 110.7102 estimate D2E/DX2 ! ! A27 A(7,1,9) 147.6731 estimate D2E/DX2 ! ! A28 A(7,1,10) 160.1487 estimate D2E/DX2 ! ! A29 A(7,1,11) 122.4767 estimate D2E/DX2 ! ! A30 A(7,1,12) 100.1386 estimate D2E/DX2 ! ! A31 A(8,1,10) 67.4254 estimate D2E/DX2 ! ! A32 A(8,1,11) 67.4234 estimate D2E/DX2 ! ! A33 A(9,1,11) 67.0414 estimate D2E/DX2 ! ! A34 A(9,1,12) 65.7735 estimate D2E/DX2 ! ! A35 A(10,1,12) 65.7574 estimate D2E/DX2 ! ! A36 A(3,2,7) 100.0352 estimate D2E/DX2 ! ! A37 A(3,2,13) 113.7796 estimate D2E/DX2 ! ! A38 A(7,2,13) 113.6177 estimate D2E/DX2 ! ! A39 A(1,3,2) 93.7358 estimate D2E/DX2 ! ! A40 A(1,3,25) 143.4208 estimate D2E/DX2 ! ! A41 A(2,3,4) 119.4465 estimate D2E/DX2 ! ! A42 A(2,3,25) 105.9145 estimate D2E/DX2 ! ! A43 A(4,3,25) 122.63 estimate D2E/DX2 ! ! A44 A(1,4,26) 156.7503 estimate D2E/DX2 ! ! A45 A(3,4,5) 115.458 estimate D2E/DX2 ! ! A46 A(3,4,26) 119.1634 estimate D2E/DX2 ! ! A47 A(5,4,26) 120.3254 estimate D2E/DX2 ! ! A48 A(1,5,27) 154.0708 estimate D2E/DX2 ! ! A49 A(4,5,6) 124.3916 estimate D2E/DX2 ! ! A50 A(4,5,27) 113.092 estimate D2E/DX2 ! ! A51 A(6,5,27) 115.5866 estimate D2E/DX2 ! ! A52 A(1,6,28) 155.7952 estimate D2E/DX2 ! ! A53 A(5,6,7) 118.765 estimate D2E/DX2 ! ! A54 A(5,6,28) 119.0842 estimate D2E/DX2 ! ! A55 A(7,6,28) 116.5102 estimate D2E/DX2 ! ! A56 A(1,7,2) 94.008 estimate D2E/DX2 ! ! A57 A(1,7,29) 144.0341 estimate D2E/DX2 ! ! A58 A(2,7,6) 119.5741 estimate D2E/DX2 ! ! A59 A(2,7,29) 105.5676 estimate D2E/DX2 ! ! A60 A(6,7,29) 123.2932 estimate D2E/DX2 ! ! A61 A(1,8,30) 152.5202 estimate D2E/DX2 ! ! A62 A(9,8,12) 104.1572 estimate D2E/DX2 ! ! A63 A(9,8,30) 122.9583 estimate D2E/DX2 ! ! A64 A(12,8,30) 126.529 estimate D2E/DX2 ! ! A65 A(1,9,31) 149.6753 estimate D2E/DX2 ! ! A66 A(8,9,10) 105.9342 estimate D2E/DX2 ! ! A67 A(8,9,31) 123.1192 estimate D2E/DX2 ! ! A68 A(10,9,31) 123.1779 estimate D2E/DX2 ! ! A69 A(1,10,32) 151.3747 estimate D2E/DX2 ! ! A70 A(9,10,11) 109.1008 estimate D2E/DX2 ! ! A71 A(9,10,32) 122.1464 estimate D2E/DX2 ! ! A72 A(11,10,32) 121.6235 estimate D2E/DX2 ! ! A73 A(1,11,33) 151.2053 estimate D2E/DX2 ! ! A74 A(10,11,12) 103.9456 estimate D2E/DX2 ! ! A75 A(10,11,33) 121.9842 estimate D2E/DX2 ! ! A76 A(12,11,33) 127.1805 estimate D2E/DX2 ! ! A77 A(1,12,34) 146.1896 estimate D2E/DX2 ! ! A78 A(8,12,11) 116.0219 estimate D2E/DX2 ! ! A79 A(8,12,34) 115.7837 estimate D2E/DX2 ! ! A80 A(11,12,34) 117.8174 estimate D2E/DX2 ! ! A81 A(2,13,14) 113.7796 estimate D2E/DX2 ! ! A82 A(2,13,15) 113.6177 estimate D2E/DX2 ! ! A83 A(14,13,15) 100.0352 estimate D2E/DX2 ! ! A84 A(13,14,16) 93.7358 estimate D2E/DX2 ! ! A85 A(13,14,17) 119.4465 estimate D2E/DX2 ! ! A86 A(13,14,35) 105.9145 estimate D2E/DX2 ! ! A87 A(16,14,35) 143.4208 estimate D2E/DX2 ! ! A88 A(17,14,35) 122.63 estimate D2E/DX2 ! ! A89 A(13,15,16) 94.008 estimate D2E/DX2 ! ! A90 A(13,15,18) 119.5741 estimate D2E/DX2 ! ! A91 A(13,15,36) 105.5676 estimate D2E/DX2 ! ! A92 A(16,15,36) 144.0341 estimate D2E/DX2 ! ! A93 A(18,15,36) 123.2932 estimate D2E/DX2 ! ! A94 A(14,16,15) 67.8775 estimate D2E/DX2 ! ! A95 A(14,16,18) 83.4171 estimate D2E/DX2 ! ! A96 A(14,16,19) 71.6296 estimate D2E/DX2 ! ! A97 A(14,16,20) 164.6187 estimate D2E/DX2 ! ! A98 A(14,16,21) 144.1926 estimate D2E/DX2 ! ! A99 A(14,16,22) 108.3563 estimate D2E/DX2 ! ! A100 A(14,16,23) 99.8956 estimate D2E/DX2 ! ! A101 A(14,16,24) 126.745 estimate D2E/DX2 ! ! A102 A(15,16,17) 84.2706 estimate D2E/DX2 ! ! A103 A(15,16,19) 72.6769 estimate D2E/DX2 ! ! A104 A(15,16,20) 110.7102 estimate D2E/DX2 ! ! A105 A(15,16,21) 147.6731 estimate D2E/DX2 ! ! A106 A(15,16,22) 160.1487 estimate D2E/DX2 ! ! A107 A(15,16,23) 122.4767 estimate D2E/DX2 ! ! A108 A(15,16,24) 100.1386 estimate D2E/DX2 ! ! A109 A(17,16,18) 70.2295 estimate D2E/DX2 ! ! A110 A(17,16,20) 152.2238 estimate D2E/DX2 ! ! A111 A(17,16,21) 116.7984 estimate D2E/DX2 ! ! A112 A(17,16,22) 106.2551 estimate D2E/DX2 ! ! A113 A(17,16,23) 125.0599 estimate D2E/DX2 ! ! A114 A(18,16,20) 105.513 estimate D2E/DX2 ! ! A115 A(18,16,21) 120.6697 estimate D2E/DX2 ! ! A116 A(18,16,22) 158.9062 estimate D2E/DX2 ! ! A117 A(18,16,23) 159.8582 estimate D2E/DX2 ! ! A118 A(18,16,24) 121.6428 estimate D2E/DX2 ! ! A119 A(19,16,20) 123.2409 estimate D2E/DX2 ! ! A120 A(19,16,21) 108.4951 estimate D2E/DX2 ! ! A121 A(19,16,22) 125.7197 estimate D2E/DX2 ! ! A122 A(19,16,23) 159.3813 estimate D2E/DX2 ! ! A123 A(19,16,24) 157.0951 estimate D2E/DX2 ! ! A124 A(20,16,22) 67.4254 estimate D2E/DX2 ! ! A125 A(20,16,23) 67.4234 estimate D2E/DX2 ! ! A126 A(21,16,23) 67.0414 estimate D2E/DX2 ! ! A127 A(21,16,24) 65.7735 estimate D2E/DX2 ! ! A128 A(22,16,24) 65.7574 estimate D2E/DX2 ! ! A129 A(14,17,19) 115.458 estimate D2E/DX2 ! ! A130 A(14,17,37) 119.1634 estimate D2E/DX2 ! ! A131 A(16,17,37) 156.7503 estimate D2E/DX2 ! ! A132 A(19,17,37) 120.3254 estimate D2E/DX2 ! ! A133 A(15,18,19) 118.765 estimate D2E/DX2 ! ! A134 A(15,18,38) 116.5102 estimate D2E/DX2 ! ! A135 A(16,18,38) 155.7952 estimate D2E/DX2 ! ! A136 A(19,18,38) 119.0842 estimate D2E/DX2 ! ! A137 A(16,19,39) 154.0708 estimate D2E/DX2 ! ! A138 A(17,19,18) 124.3916 estimate D2E/DX2 ! ! A139 A(17,19,39) 113.092 estimate D2E/DX2 ! ! A140 A(18,19,39) 115.5866 estimate D2E/DX2 ! ! A141 A(16,20,40) 152.5202 estimate D2E/DX2 ! ! A142 A(21,20,24) 104.1572 estimate D2E/DX2 ! ! A143 A(21,20,40) 122.9583 estimate D2E/DX2 ! ! A144 A(24,20,40) 126.529 estimate D2E/DX2 ! ! A145 A(16,21,41) 149.6753 estimate D2E/DX2 ! ! A146 A(20,21,22) 105.9342 estimate D2E/DX2 ! ! A147 A(20,21,41) 123.1192 estimate D2E/DX2 ! ! A148 A(22,21,41) 123.1779 estimate D2E/DX2 ! ! A149 A(16,22,42) 151.3747 estimate D2E/DX2 ! ! A150 A(21,22,23) 109.1008 estimate D2E/DX2 ! ! A151 A(21,22,42) 122.1464 estimate D2E/DX2 ! ! A152 A(23,22,42) 121.6235 estimate D2E/DX2 ! ! A153 A(16,23,43) 151.2053 estimate D2E/DX2 ! ! A154 A(22,23,24) 103.9456 estimate D2E/DX2 ! ! A155 A(22,23,43) 121.9842 estimate D2E/DX2 ! ! A156 A(24,23,43) 127.1805 estimate D2E/DX2 ! ! A157 A(16,24,44) 146.1896 estimate D2E/DX2 ! ! A158 A(20,24,23) 116.0219 estimate D2E/DX2 ! ! A159 A(20,24,44) 115.7837 estimate D2E/DX2 ! ! A160 A(23,24,44) 117.8174 estimate D2E/DX2 ! ! A161 L(4,1,12,6,-1) 191.8724 estimate D2E/DX2 ! ! A162 L(17,16,24,15,-1) 184.4092 estimate D2E/DX2 ! ! A163 L(4,1,12,6,-2) 171.1298 estimate D2E/DX2 ! ! A164 L(17,16,24,15,-2) 193.7363 estimate D2E/DX2 ! ! D1 D(5,1,3,2) -91.9343 estimate D2E/DX2 ! ! D2 D(5,1,3,25) 144.7612 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -52.4445 estimate D2E/DX2 ! ! D4 D(6,1,3,25) -175.749 estimate D2E/DX2 ! ! D5 D(7,1,3,2) -13.6868 estimate D2E/DX2 ! ! D6 D(7,1,3,25) -136.9913 estimate D2E/DX2 ! ! D7 D(8,1,3,2) 74.1072 estimate D2E/DX2 ! ! D8 D(8,1,3,25) -49.1973 estimate D2E/DX2 ! ! D9 D(9,1,3,2) 171.6927 estimate D2E/DX2 ! ! D10 D(9,1,3,25) 48.3882 estimate D2E/DX2 ! ! D11 D(10,1,3,2) 145.5207 estimate D2E/DX2 ! ! D12 D(10,1,3,25) 22.2162 estimate D2E/DX2 ! ! D13 D(11,1,3,2) 107.4756 estimate D2E/DX2 ! ! D14 D(11,1,3,25) -15.8289 estimate D2E/DX2 ! ! D15 D(12,1,3,2) 72.5078 estimate D2E/DX2 ! ! D16 D(12,1,3,25) -50.7967 estimate D2E/DX2 ! ! D17 D(6,1,4,26) 142.7476 estimate D2E/DX2 ! ! D18 D(7,1,4,26) -178.1892 estimate D2E/DX2 ! ! D19 D(8,1,4,26) 56.9086 estimate D2E/DX2 ! ! D20 D(9,1,4,26) 27.5523 estimate D2E/DX2 ! ! D21 D(10,1,4,26) -15.3641 estimate D2E/DX2 ! ! D22 D(11,1,4,26) -52.1125 estimate D2E/DX2 ! ! D23 D(26,4,12,34) -142.437 estimate D2E/DX2 ! ! D24 D(3,1,5,27) -146.4134 estimate D2E/DX2 ! ! D25 D(7,1,5,27) 141.7715 estimate D2E/DX2 ! ! D26 D(8,1,5,27) 37.974 estimate D2E/DX2 ! ! D27 D(9,1,5,27) -4.2283 estimate D2E/DX2 ! ! D28 D(10,1,5,27) -46.6299 estimate D2E/DX2 ! ! D29 D(11,1,5,27) -78.03 estimate D2E/DX2 ! ! D30 D(12,1,5,27) 67.1051 estimate D2E/DX2 ! ! D31 D(3,1,6,28) 178.9066 estimate D2E/DX2 ! ! D32 D(4,1,6,28) -139.4781 estimate D2E/DX2 ! ! D33 D(8,1,6,28) 11.682 estimate D2E/DX2 ! ! D34 D(9,1,6,28) -29.367 estimate D2E/DX2 ! ! D35 D(10,1,6,28) -55.5243 estimate D2E/DX2 ! ! D36 D(11,1,6,28) 78.0853 estimate D2E/DX2 ! ! D37 D(12,1,6,28) 49.3921 estimate D2E/DX2 ! ! D38 D(3,1,7,2) 13.8585 estimate D2E/DX2 ! ! D39 D(3,1,7,29) 137.5444 estimate D2E/DX2 ! ! D40 D(4,1,7,2) 54.4359 estimate D2E/DX2 ! ! D41 D(4,1,7,29) 178.1218 estimate D2E/DX2 ! ! D42 D(5,1,7,2) 90.5865 estimate D2E/DX2 ! ! D43 D(5,1,7,29) -145.7276 estimate D2E/DX2 ! ! D44 D(8,1,7,2) -149.681 estimate D2E/DX2 ! ! D45 D(8,1,7,29) -25.9951 estimate D2E/DX2 ! ! D46 D(9,1,7,2) -172.0289 estimate D2E/DX2 ! ! D47 D(9,1,7,29) -48.3429 estimate D2E/DX2 ! ! D48 D(10,1,7,2) -68.9678 estimate D2E/DX2 ! ! D49 D(10,1,7,29) 54.7182 estimate D2E/DX2 ! ! D50 D(11,1,7,2) -73.9153 estimate D2E/DX2 ! ! D51 D(11,1,7,29) 49.7707 estimate D2E/DX2 ! ! D52 D(12,1,7,2) -111.8279 estimate D2E/DX2 ! ! D53 D(12,1,7,29) 11.8581 estimate D2E/DX2 ! ! D54 D(3,1,8,30) -120.3934 estimate D2E/DX2 ! ! D55 D(4,1,8,30) 80.6141 estimate D2E/DX2 ! ! D56 D(5,1,8,30) 43.7212 estimate D2E/DX2 ! ! D57 D(6,1,8,30) 3.6928 estimate D2E/DX2 ! ! D58 D(7,1,8,30) -38.6463 estimate D2E/DX2 ! ! D59 D(10,1,8,30) 162.6343 estimate D2E/DX2 ! ! D60 D(11,1,8,30) -156.3241 estimate D2E/DX2 ! ! D61 D(3,1,9,31) 82.1487 estimate D2E/DX2 ! ! D62 D(4,1,9,31) 37.5828 estimate D2E/DX2 ! ! D63 D(5,1,9,31) -1.8619 estimate D2E/DX2 ! ! D64 D(6,1,9,31) -44.3095 estimate D2E/DX2 ! ! D65 D(7,1,9,31) -88.5043 estimate D2E/DX2 ! ! D66 D(11,1,9,31) 156.5914 estimate D2E/DX2 ! ! D67 D(12,1,9,31) -158.0122 estimate D2E/DX2 ! ! D68 D(3,1,10,32) 37.5487 estimate D2E/DX2 ! ! D69 D(4,1,10,32) -6.9832 estimate D2E/DX2 ! ! D70 D(5,1,10,32) -42.6407 estimate D2E/DX2 ! ! D71 D(6,1,10,32) -84.09 estimate D2E/DX2 ! ! D72 D(7,1,10,32) 113.1078 estimate D2E/DX2 ! ! D73 D(8,1,10,32) -158.2505 estimate D2E/DX2 ! ! D74 D(12,1,10,32) 160.3598 estimate D2E/DX2 ! ! D75 D(3,1,11,33) -17.523 estimate D2E/DX2 ! ! D76 D(4,1,11,33) -55.1123 estimate D2E/DX2 ! ! D77 D(5,1,11,33) -81.1109 estimate D2E/DX2 ! ! D78 D(6,1,11,33) 80.3903 estimate D2E/DX2 ! ! D79 D(7,1,11,33) 52.4718 estimate D2E/DX2 ! ! D80 D(8,1,11,33) 153.3864 estimate D2E/DX2 ! ! D81 D(9,1,11,33) -162.6235 estimate D2E/DX2 ! ! D82 D(3,1,12,34) -60.4295 estimate D2E/DX2 ! ! D83 D(5,1,12,34) 78.7256 estimate D2E/DX2 ! ! D84 D(6,1,12,34) 46.55 estimate D2E/DX2 ! ! D85 D(7,1,12,34) 9.455 estimate D2E/DX2 ! ! D86 D(9,1,12,34) 158.8674 estimate D2E/DX2 ! ! D87 D(10,1,12,34) -155.8706 estimate D2E/DX2 ! ! D88 D(7,2,3,1) 17.9293 estimate D2E/DX2 ! ! D89 D(7,2,3,4) -49.6671 estimate D2E/DX2 ! ! D90 D(7,2,3,25) 166.7371 estimate D2E/DX2 ! ! D91 D(13,2,3,1) 139.4344 estimate D2E/DX2 ! ! D92 D(13,2,3,4) 71.838 estimate D2E/DX2 ! ! D93 D(13,2,3,25) -71.7578 estimate D2E/DX2 ! ! D94 D(3,2,7,1) -17.8744 estimate D2E/DX2 ! ! D95 D(3,2,7,6) 48.1917 estimate D2E/DX2 ! ! D96 D(3,2,7,29) -167.3902 estimate D2E/DX2 ! ! D97 D(13,2,7,1) -139.4952 estimate D2E/DX2 ! ! D98 D(13,2,7,6) -73.4291 estimate D2E/DX2 ! ! D99 D(13,2,7,29) 70.989 estimate D2E/DX2 ! ! D100 D(3,2,13,14) 180.0 estimate D2E/DX2 ! ! D101 D(3,2,13,15) 66.391 estimate D2E/DX2 ! ! D102 D(7,2,13,14) -66.391 estimate D2E/DX2 ! ! D103 D(7,2,13,15) 180.0 estimate D2E/DX2 ! ! D104 D(2,3,4,5) 32.7449 estimate D2E/DX2 ! ! D105 D(2,3,4,26) -122.2213 estimate D2E/DX2 ! ! D106 D(25,3,4,5) 170.0814 estimate D2E/DX2 ! ! D107 D(25,3,4,26) 15.1152 estimate D2E/DX2 ! ! D108 D(3,4,5,6) -6.0104 estimate D2E/DX2 ! ! D109 D(3,4,5,27) -155.4164 estimate D2E/DX2 ! ! D110 D(26,4,5,6) 148.6435 estimate D2E/DX2 ! ! D111 D(26,4,5,27) -0.7625 estimate D2E/DX2 ! ! D112 D(4,5,6,7) 4.8558 estimate D2E/DX2 ! ! D113 D(4,5,6,28) -147.7682 estimate D2E/DX2 ! ! D114 D(27,5,6,7) 153.5855 estimate D2E/DX2 ! ! D115 D(27,5,6,28) 0.9615 estimate D2E/DX2 ! ! D116 D(5,6,7,2) -30.2408 estimate D2E/DX2 ! ! D117 D(5,6,7,29) -168.1289 estimate D2E/DX2 ! ! D118 D(28,6,7,2) 123.0756 estimate D2E/DX2 ! ! D119 D(28,6,7,29) -14.8125 estimate D2E/DX2 ! ! D120 D(12,8,9,10) -6.9474 estimate D2E/DX2 ! ! D121 D(12,8,9,31) -156.9163 estimate D2E/DX2 ! ! D122 D(30,8,9,10) 146.5822 estimate D2E/DX2 ! ! D123 D(30,8,9,31) -3.3867 estimate D2E/DX2 ! ! D124 D(9,8,12,11) 9.8061 estimate D2E/DX2 ! ! D125 D(9,8,12,34) 154.152 estimate D2E/DX2 ! ! D126 D(30,8,12,11) -142.4556 estimate D2E/DX2 ! ! D127 D(30,8,12,34) 1.8903 estimate D2E/DX2 ! ! D128 D(8,9,10,11) 2.1756 estimate D2E/DX2 ! ! D129 D(8,9,10,32) -148.631 estimate D2E/DX2 ! ! D130 D(31,9,10,11) 152.1223 estimate D2E/DX2 ! ! D131 D(31,9,10,32) 1.3157 estimate D2E/DX2 ! ! D132 D(9,10,11,12) 3.1677 estimate D2E/DX2 ! ! D133 D(9,10,11,33) -149.6052 estimate D2E/DX2 ! ! D134 D(32,10,11,12) 154.1553 estimate D2E/DX2 ! ! D135 D(32,10,11,33) 1.3825 estimate D2E/DX2 ! ! D136 D(10,11,12,8) -8.5632 estimate D2E/DX2 ! ! D137 D(10,11,12,34) -152.162 estimate D2E/DX2 ! ! D138 D(33,11,12,8) 142.2887 estimate D2E/DX2 ! ! D139 D(33,11,12,34) -1.3101 estimate D2E/DX2 ! ! D140 D(2,13,14,16) -139.4344 estimate D2E/DX2 ! ! D141 D(2,13,14,17) -71.838 estimate D2E/DX2 ! ! D142 D(2,13,14,35) 71.7578 estimate D2E/DX2 ! ! D143 D(15,13,14,16) -17.9293 estimate D2E/DX2 ! ! D144 D(15,13,14,17) 49.6671 estimate D2E/DX2 ! ! D145 D(15,13,14,35) -166.7371 estimate D2E/DX2 ! ! D146 D(2,13,15,16) 139.4952 estimate D2E/DX2 ! ! D147 D(2,13,15,18) 73.4291 estimate D2E/DX2 ! ! D148 D(2,13,15,36) -70.989 estimate D2E/DX2 ! ! D149 D(14,13,15,16) 17.8744 estimate D2E/DX2 ! ! D150 D(14,13,15,18) -48.1917 estimate D2E/DX2 ! ! D151 D(14,13,15,36) 167.3902 estimate D2E/DX2 ! ! D152 D(13,14,16,15) 13.6868 estimate D2E/DX2 ! ! D153 D(13,14,16,18) 52.4445 estimate D2E/DX2 ! ! D154 D(13,14,16,19) 91.9343 estimate D2E/DX2 ! ! D155 D(13,14,16,20) -74.1072 estimate D2E/DX2 ! ! D156 D(13,14,16,21) -171.6927 estimate D2E/DX2 ! ! D157 D(13,14,16,22) -145.5207 estimate D2E/DX2 ! ! D158 D(13,14,16,23) -107.4756 estimate D2E/DX2 ! ! D159 D(13,14,16,24) -72.5078 estimate D2E/DX2 ! ! D160 D(35,14,16,15) 136.9913 estimate D2E/DX2 ! ! D161 D(35,14,16,18) 175.749 estimate D2E/DX2 ! ! D162 D(35,14,16,19) -144.7612 estimate D2E/DX2 ! ! D163 D(35,14,16,20) 49.1973 estimate D2E/DX2 ! ! D164 D(35,14,16,21) -48.3882 estimate D2E/DX2 ! ! D165 D(35,14,16,22) -22.2162 estimate D2E/DX2 ! ! D166 D(35,14,16,23) 15.8289 estimate D2E/DX2 ! ! D167 D(35,14,16,24) 50.7967 estimate D2E/DX2 ! ! D168 D(13,14,17,19) -32.7449 estimate D2E/DX2 ! ! D169 D(13,14,17,37) 122.2213 estimate D2E/DX2 ! ! D170 D(35,14,17,19) -170.0814 estimate D2E/DX2 ! ! D171 D(35,14,17,37) -15.1152 estimate D2E/DX2 ! ! D172 D(13,15,16,14) -13.8585 estimate D2E/DX2 ! ! D173 D(13,15,16,17) -54.4359 estimate D2E/DX2 ! ! D174 D(13,15,16,19) -90.5865 estimate D2E/DX2 ! ! D175 D(13,15,16,20) 149.681 estimate D2E/DX2 ! ! D176 D(13,15,16,21) 172.0289 estimate D2E/DX2 ! ! D177 D(13,15,16,22) 68.9678 estimate D2E/DX2 ! ! D178 D(13,15,16,23) 73.9153 estimate D2E/DX2 ! ! D179 D(13,15,16,24) 111.8279 estimate D2E/DX2 ! ! D180 D(36,15,16,14) -137.5444 estimate D2E/DX2 ! ! D181 D(36,15,16,17) -178.1218 estimate D2E/DX2 ! ! D182 D(36,15,16,19) 145.7276 estimate D2E/DX2 ! ! D183 D(36,15,16,20) 25.9951 estimate D2E/DX2 ! ! D184 D(36,15,16,21) 48.3429 estimate D2E/DX2 ! ! D185 D(36,15,16,22) -54.7182 estimate D2E/DX2 ! ! D186 D(36,15,16,23) -49.7707 estimate D2E/DX2 ! ! D187 D(36,15,16,24) -11.8581 estimate D2E/DX2 ! ! D188 D(13,15,18,19) 30.2408 estimate D2E/DX2 ! ! D189 D(13,15,18,38) -123.0756 estimate D2E/DX2 ! ! D190 D(36,15,18,19) 168.1289 estimate D2E/DX2 ! ! D191 D(36,15,18,38) 14.8125 estimate D2E/DX2 ! ! D192 D(15,16,17,37) 178.1892 estimate D2E/DX2 ! ! D193 D(18,16,17,37) -142.7476 estimate D2E/DX2 ! ! D194 D(20,16,17,37) -56.9086 estimate D2E/DX2 ! ! D195 D(21,16,17,37) -27.5523 estimate D2E/DX2 ! ! D196 D(22,16,17,37) 15.3641 estimate D2E/DX2 ! ! D197 D(23,16,17,37) 52.1125 estimate D2E/DX2 ! ! D198 D(37,17,24,44) 142.437 estimate D2E/DX2 ! ! D199 D(14,16,18,38) -178.9066 estimate D2E/DX2 ! ! D200 D(17,16,18,38) 139.4781 estimate D2E/DX2 ! ! D201 D(20,16,18,38) -11.682 estimate D2E/DX2 ! ! D202 D(21,16,18,38) 29.367 estimate D2E/DX2 ! ! D203 D(22,16,18,38) 55.5243 estimate D2E/DX2 ! ! D204 D(23,16,18,38) -78.0853 estimate D2E/DX2 ! ! D205 D(24,16,18,38) -49.3921 estimate D2E/DX2 ! ! D206 D(14,16,19,39) 146.4134 estimate D2E/DX2 ! ! D207 D(15,16,19,39) -141.7715 estimate D2E/DX2 ! ! D208 D(20,16,19,39) -37.974 estimate D2E/DX2 ! ! D209 D(21,16,19,39) 4.2283 estimate D2E/DX2 ! ! D210 D(22,16,19,39) 46.6299 estimate D2E/DX2 ! ! D211 D(23,16,19,39) 78.03 estimate D2E/DX2 ! ! D212 D(24,16,19,39) -67.1051 estimate D2E/DX2 ! ! D213 D(14,16,20,40) 120.3934 estimate D2E/DX2 ! ! D214 D(15,16,20,40) 38.6463 estimate D2E/DX2 ! ! D215 D(17,16,20,40) -80.6141 estimate D2E/DX2 ! ! D216 D(18,16,20,40) -3.6928 estimate D2E/DX2 ! ! D217 D(19,16,20,40) -43.7212 estimate D2E/DX2 ! ! D218 D(22,16,20,40) -162.6343 estimate D2E/DX2 ! ! D219 D(23,16,20,40) 156.3241 estimate D2E/DX2 ! ! D220 D(14,16,21,41) -82.1487 estimate D2E/DX2 ! ! D221 D(15,16,21,41) 88.5043 estimate D2E/DX2 ! ! D222 D(17,16,21,41) -37.5828 estimate D2E/DX2 ! ! D223 D(18,16,21,41) 44.3095 estimate D2E/DX2 ! ! D224 D(19,16,21,41) 1.8619 estimate D2E/DX2 ! ! D225 D(23,16,21,41) -156.5914 estimate D2E/DX2 ! ! D226 D(24,16,21,41) 158.0122 estimate D2E/DX2 ! ! D227 D(14,16,22,42) -37.5487 estimate D2E/DX2 ! ! D228 D(15,16,22,42) -113.1078 estimate D2E/DX2 ! ! D229 D(17,16,22,42) 6.9832 estimate D2E/DX2 ! ! D230 D(18,16,22,42) 84.09 estimate D2E/DX2 ! ! D231 D(19,16,22,42) 42.6407 estimate D2E/DX2 ! ! D232 D(20,16,22,42) 158.2505 estimate D2E/DX2 ! ! D233 D(24,16,22,42) -160.3598 estimate D2E/DX2 ! ! D234 D(14,16,23,43) 17.523 estimate D2E/DX2 ! ! D235 D(15,16,23,43) -52.4718 estimate D2E/DX2 ! ! D236 D(17,16,23,43) 55.1123 estimate D2E/DX2 ! ! D237 D(18,16,23,43) -80.3903 estimate D2E/DX2 ! ! D238 D(19,16,23,43) 81.1109 estimate D2E/DX2 ! ! D239 D(20,16,23,43) -153.3864 estimate D2E/DX2 ! ! D240 D(21,16,23,43) 162.6235 estimate D2E/DX2 ! ! D241 D(14,16,24,44) 60.4295 estimate D2E/DX2 ! ! D242 D(15,16,24,44) -9.455 estimate D2E/DX2 ! ! D243 D(18,16,24,44) -46.55 estimate D2E/DX2 ! ! D244 D(19,16,24,44) -78.7256 estimate D2E/DX2 ! ! D245 D(21,16,24,44) -158.8674 estimate D2E/DX2 ! ! D246 D(22,16,24,44) 155.8706 estimate D2E/DX2 ! ! D247 D(14,17,19,18) 6.0104 estimate D2E/DX2 ! ! D248 D(14,17,19,39) 155.4164 estimate D2E/DX2 ! ! D249 D(37,17,19,18) -148.6435 estimate D2E/DX2 ! ! D250 D(37,17,19,39) 0.7625 estimate D2E/DX2 ! ! D251 D(15,18,19,17) -4.8558 estimate D2E/DX2 ! ! D252 D(15,18,19,39) -153.5855 estimate D2E/DX2 ! ! D253 D(38,18,19,17) 147.7682 estimate D2E/DX2 ! ! D254 D(38,18,19,39) -0.9615 estimate D2E/DX2 ! ! D255 D(24,20,21,22) 6.9474 estimate D2E/DX2 ! ! D256 D(24,20,21,41) 156.9163 estimate D2E/DX2 ! ! D257 D(40,20,21,22) -146.5822 estimate D2E/DX2 ! ! D258 D(40,20,21,41) 3.3867 estimate D2E/DX2 ! ! D259 D(21,20,24,23) -9.8061 estimate D2E/DX2 ! ! D260 D(21,20,24,44) -154.152 estimate D2E/DX2 ! ! D261 D(40,20,24,23) 142.4556 estimate D2E/DX2 ! ! D262 D(40,20,24,44) -1.8903 estimate D2E/DX2 ! ! D263 D(20,21,22,23) -2.1756 estimate D2E/DX2 ! ! D264 D(20,21,22,42) 148.631 estimate D2E/DX2 ! ! D265 D(41,21,22,23) -152.1223 estimate D2E/DX2 ! ! D266 D(41,21,22,42) -1.3157 estimate D2E/DX2 ! ! D267 D(21,22,23,24) -3.1677 estimate D2E/DX2 ! ! D268 D(21,22,23,43) 149.6052 estimate D2E/DX2 ! ! D269 D(42,22,23,24) -154.1553 estimate D2E/DX2 ! ! D270 D(42,22,23,43) -1.3825 estimate D2E/DX2 ! ! D271 D(22,23,24,20) 8.5632 estimate D2E/DX2 ! ! D272 D(22,23,24,44) 152.162 estimate D2E/DX2 ! ! D273 D(43,23,24,20) -142.2887 estimate D2E/DX2 ! ! D274 D(43,23,24,44) 1.3101 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 264 maximum allowed number of steps= 264. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.319640 -0.172878 -0.004600 2 6 0 0.693276 0.342304 -0.005149 3 6 0 1.592829 -0.062094 1.173489 4 6 0 2.194810 -1.452505 1.208482 5 6 0 2.483631 -1.966847 0.047440 6 6 0 2.168531 -1.384148 -1.163695 7 6 0 1.573154 -0.082905 -1.167636 8 6 0 4.977879 0.267622 -1.144992 9 6 0 5.363481 -0.403483 0.047986 10 6 0 4.927752 0.442414 1.138242 11 6 0 4.292848 1.499729 0.641617 12 6 0 4.274805 1.266004 -0.731932 13 6 0 -0.693276 -0.342304 0.005149 14 6 0 -1.592829 0.062094 -1.173489 15 6 0 -1.573154 0.082905 1.167636 16 26 0 -3.319640 0.172878 0.004600 17 6 0 -2.194810 1.452505 -1.208482 18 6 0 -2.168531 1.384148 1.163695 19 6 0 -2.483631 1.966847 -0.047440 20 6 0 -4.977879 -0.267622 1.144992 21 6 0 -5.363481 0.403483 -0.047986 22 6 0 -4.927752 -0.442414 -1.138242 23 6 0 -4.292848 -1.499729 -0.641617 24 6 0 -4.274805 -1.266004 0.731932 25 1 0 1.171304 0.406052 2.038392 26 1 0 1.991904 -2.087627 2.045350 27 1 0 2.500880 -3.036682 0.054948 28 1 0 1.949124 -2.012296 -2.001664 29 1 0 1.133583 0.359250 -2.037220 30 1 0 5.547699 0.220756 -2.049430 31 1 0 6.219587 -1.042463 0.108709 32 1 0 5.455833 0.490562 2.067603 33 1 0 4.299464 2.448620 1.136046 34 1 0 4.244754 2.114951 -1.382536 35 1 0 -1.171304 -0.406052 -2.038392 36 1 0 -1.133583 -0.359250 2.037220 37 1 0 -1.991904 2.087627 -2.045350 38 1 0 -1.949124 2.012296 2.001664 39 1 0 -2.500880 3.036682 -0.054948 40 1 0 -5.547699 -0.220756 2.049430 41 1 0 -6.219587 1.042463 -0.108709 42 1 0 -5.455833 -0.490562 -2.067603 43 1 0 -4.299464 -2.448620 -1.136046 44 1 0 -4.244754 -2.114951 1.382536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.676415 0.000000 3 C 2.093333 1.536855 0.000000 4 C 2.091472 2.636066 1.515536 0.000000 5 C 1.979885 2.922382 2.385288 1.302299 0.000000 6 C 2.033649 2.549361 2.746214 2.373307 1.380462 7 C 2.100229 1.518671 2.341300 2.812151 2.419631 8 C 2.060168 4.434258 4.116143 4.030278 3.554718 9 C 2.057481 4.729676 3.949825 3.533789 3.276834 10 C 2.066566 4.387272 3.373053 3.326352 3.601127 11 C 2.040182 3.835995 3.164219 3.665894 3.955182 12 C 1.873962 3.769454 3.547883 3.934701 3.777175 13 C 4.016502 1.546390 2.582597 3.319879 3.568426 14 C 5.055082 2.582597 3.958806 4.723770 4.714317 15 C 5.037756 2.565037 3.169306 4.068993 4.681220 16 Fe 6.648283 4.016502 5.055082 5.873700 6.185322 17 C 5.873700 3.319879 4.723770 5.792198 5.929344 18 C 5.823166 3.262142 4.029831 5.204551 5.841044 19 C 6.185322 3.568426 4.714317 5.929344 6.336926 20 C 8.377312 5.818662 6.573983 7.270175 7.730854 21 C 8.702336 6.057217 7.078065 7.883601 8.197849 22 C 8.329301 5.787541 6.928688 7.566921 7.658873 23 C 7.753470 5.353467 6.324761 6.746466 6.827420 24 C 7.707983 5.273687 6.006122 6.489823 6.829068 25 H 3.020649 2.099676 1.070000 2.278277 3.364036 26 H 3.103456 3.434465 2.241024 1.070000 2.061074 27 H 2.979142 3.832570 3.305127 1.983415 1.070000 28 H 3.041387 3.332772 3.743238 3.267837 2.118157 29 H 3.032087 2.079295 3.270641 3.865648 3.402817 30 H 3.049676 5.268708 5.109620 4.965446 4.309406 31 H 3.029639 5.698303 4.847863 4.192429 3.849105 32 H 3.049180 5.196175 4.003457 3.892026 4.353608 33 H 3.022149 4.329375 3.692013 4.433237 4.896802 34 H 2.826430 4.201484 4.278493 4.862343 4.669846 35 H 4.935510 2.858456 4.251461 4.792492 4.488355 36 H 4.902545 2.828579 2.875352 3.600029 4.430330 37 H 6.122666 3.797204 5.275655 6.375620 6.391318 38 H 6.046483 3.714626 4.187409 5.459503 6.269121 39 H 6.646973 4.179088 5.279196 6.618048 7.063365 40 H 9.102254 6.594551 7.195803 7.884849 8.459258 41 H 9.616898 6.949001 7.993617 8.874792 9.210121 42 H 9.020301 6.539031 7.769935 8.377972 8.347928 43 H 8.031807 5.830578 6.763769 6.976006 6.902400 44 H 7.931951 5.687523 6.191550 6.475888 6.861165 6 7 8 9 10 6 C 0.000000 7 C 1.430987 0.000000 8 C 3.259007 3.422796 0.000000 9 C 3.554937 3.993380 1.422065 0.000000 10 C 4.030948 4.104432 2.290464 1.447087 0.000000 11 C 4.011062 3.629719 2.275813 2.262933 1.329531 12 C 3.412640 3.050953 1.289068 2.140251 2.145272 13 C 3.262142 2.565037 5.818662 6.057217 5.787541 14 C 4.029831 3.169306 6.573983 7.078065 6.928688 15 C 4.646240 3.921764 6.949704 7.043229 6.510905 16 Fe 5.823166 5.037756 8.377312 8.702336 8.329301 17 C 5.204551 4.068993 7.270175 7.883601 7.566921 18 C 5.647151 4.646240 7.592617 7.821229 7.158543 19 C 5.841044 4.681220 7.730854 8.197849 7.658873 20 C 7.592617 6.949704 10.229742 10.400269 9.931048 21 C 7.821229 7.043229 10.400269 10.757700 10.359446 22 C 7.158543 6.510905 9.931048 10.359446 10.153632 23 C 6.483467 6.057563 9.451100 9.742792 9.589540 24 C 6.717435 6.261525 9.564884 9.700942 9.368609 25 H 3.801663 3.267901 4.964182 4.710775 3.862964 26 H 3.289993 3.810189 4.964023 4.265364 3.980346 27 H 2.080004 3.328691 4.300442 3.889507 4.378052 28 H 1.070000 2.135300 3.886549 4.295017 4.975624 29 H 2.207623 1.070000 3.947541 4.777225 4.948353 30 H 3.844349 4.082497 1.070000 2.196080 3.254954 31 H 4.259908 4.913161 2.197710 1.070000 2.221179 32 H 4.976161 5.086338 3.255597 2.210588 1.070000 33 H 4.951747 4.375882 3.228024 3.232723 2.102288 34 H 4.074591 3.466151 2.001630 3.104908 3.101321 35 H 3.588351 2.897359 6.250156 6.859766 6.928881 36 H 4.711712 4.204032 6.918771 6.794913 6.179854 37 H 5.489969 4.265118 7.259541 8.042970 7.792536 38 H 6.205676 5.180807 7.805684 7.945252 7.106437 39 H 6.525063 5.250490 8.049082 8.584492 7.958549 40 H 8.439067 7.815053 11.010478 11.094729 10.535897 41 H 8.795564 7.944468 11.271978 11.674021 11.232903 42 H 7.729584 7.098083 10.501828 11.024557 10.907187 43 H 6.555061 6.331291 9.666806 9.947714 9.933377 44 H 6.938847 6.669381 9.855050 9.850296 9.525474 11 12 13 14 15 11 C 0.000000 12 C 1.393409 0.000000 13 C 5.353467 5.273687 0.000000 14 C 6.324761 6.006122 1.536855 0.000000 15 C 6.057563 6.261525 1.518671 2.341300 0.000000 16 Fe 7.753470 7.707983 2.676415 2.093333 2.100229 17 C 6.746466 6.489823 2.636066 1.515536 2.812151 18 C 6.483467 6.717435 2.549361 2.746214 1.430987 19 C 6.827420 6.829068 2.922382 2.385288 2.419631 20 C 9.451100 9.564884 4.434258 4.116143 3.422796 21 C 9.742792 9.700942 4.729676 3.949825 3.993380 22 C 9.589540 9.368609 4.387272 3.373053 4.104432 23 C 9.184640 9.003450 3.835995 3.164219 3.629719 24 C 9.003450 9.036028 3.769454 3.547883 3.050953 25 H 3.590424 4.248050 2.858456 4.251461 2.897359 26 H 4.487085 4.916480 3.797204 5.275655 4.265118 27 H 4.912672 4.720073 4.179088 5.279196 5.250490 28 H 4.981394 4.215241 3.714626 4.187409 5.180807 29 H 4.296256 3.520406 2.828579 2.875352 4.204032 30 H 3.232979 2.109171 6.594551 7.195803 7.815053 31 H 3.234045 3.133348 6.949001 7.993617 7.944468 32 H 2.098664 3.135847 6.539031 7.769935 7.098083 33 H 1.070000 2.211003 5.830578 6.763769 6.331291 34 H 2.116130 1.070000 5.687523 6.191550 6.669381 35 H 6.377414 5.844888 2.099676 1.070000 3.267901 36 H 5.903360 6.289699 2.079295 3.270641 1.070000 37 H 6.860286 6.455368 3.434465 2.241024 3.810189 38 H 6.408953 6.838625 3.332772 3.743238 2.135300 39 H 7.000155 7.035873 3.832570 3.305127 3.328691 40 H 10.088527 10.316395 5.268708 5.109620 4.082497 41 H 10.549093 10.515257 5.698303 4.847863 4.913161 42 H 10.312028 9.977718 5.196175 4.003457 5.086338 43 H 9.621714 9.353066 4.329375 3.692013 4.375882 44 H 9.300835 9.406632 4.201484 4.278493 3.466151 16 17 18 19 20 16 Fe 0.000000 17 C 2.091472 0.000000 18 C 2.033649 2.373307 0.000000 19 C 1.979885 1.302299 1.380462 0.000000 20 C 2.060168 4.030278 3.259007 3.554718 0.000000 21 C 2.057481 3.533789 3.554937 3.276834 1.422065 22 C 2.066566 3.326352 4.030948 3.601127 2.290464 23 C 2.040182 3.665894 4.011062 3.955182 2.275813 24 C 1.873962 3.934701 3.412640 3.777175 1.289068 25 H 4.935510 4.792492 3.588351 4.488355 6.250156 26 H 6.122666 6.375620 5.489969 6.391318 7.259541 27 H 6.646973 6.618048 6.525063 7.063365 8.049082 28 H 6.046483 5.459503 6.205676 6.269121 7.805684 29 H 4.902545 3.600029 4.711712 4.430330 6.918771 30 H 9.102254 7.884849 8.439067 8.459258 11.010478 31 H 9.616898 8.874792 8.795564 9.210121 11.271978 32 H 9.020301 8.377972 7.729584 8.347928 10.501828 33 H 8.031807 6.976006 6.555061 6.902400 9.666806 34 H 7.931951 6.475888 6.938847 6.861165 9.855050 35 H 3.020649 2.278277 3.801663 3.364036 4.964182 36 H 3.032087 3.865648 2.207623 3.402817 3.947541 37 H 3.103456 1.070000 3.289993 2.061074 4.964023 38 H 3.041387 3.267837 1.070000 2.118157 3.886549 39 H 2.979142 1.983415 2.080004 1.070000 4.300442 40 H 3.049676 4.965446 3.844349 4.309406 1.070000 41 H 3.029639 4.192429 4.259908 3.849105 2.197710 42 H 3.049180 3.892026 4.976161 4.353608 3.255597 43 H 3.022149 4.433237 4.951747 4.896802 3.228024 44 H 2.826430 4.862343 4.074591 4.669846 2.001630 21 22 23 24 25 21 C 0.000000 22 C 1.447087 0.000000 23 C 2.262933 1.329531 0.000000 24 C 2.140251 2.145272 1.393409 0.000000 25 H 6.859766 6.928881 6.377414 5.844888 0.000000 26 H 8.042970 7.792536 6.860286 6.455368 2.625237 27 H 8.584492 7.958549 7.000155 7.035873 4.189778 28 H 7.945252 7.106437 6.408953 6.838625 4.772364 29 H 6.794913 6.179854 5.903360 6.289699 4.076055 30 H 11.094729 10.535897 10.088527 10.316395 5.991448 31 H 11.674021 11.232903 10.549093 10.515257 5.595268 32 H 11.024557 10.907187 10.312028 9.977718 4.285462 33 H 9.947714 9.933377 9.621714 9.353066 3.843397 34 H 9.850296 9.525474 9.300835 9.406632 4.906035 35 H 4.710775 3.862964 3.590424 4.248050 4.771530 36 H 4.777225 4.948353 4.296256 3.520406 2.428619 37 H 4.265364 3.980346 4.487085 4.916480 5.432360 38 H 4.295017 4.975624 4.981394 4.215241 3.509764 39 H 3.889507 4.378052 4.912672 4.720073 4.978677 40 H 2.196080 3.254954 3.232979 2.109171 6.748186 41 H 1.070000 2.221179 3.234045 3.133348 7.722716 42 H 2.210588 1.070000 2.098664 3.135847 7.847424 43 H 3.232723 2.102288 1.070000 2.211003 6.939418 44 H 3.104908 3.101321 2.116130 1.070000 6.009933 26 27 28 29 30 26 H 0.000000 27 H 2.263064 0.000000 28 H 4.047941 2.362933 0.000000 29 H 4.836455 4.216518 2.508107 0.000000 30 H 5.894025 4.931776 4.235391 4.416305 0.000000 31 H 4.766156 4.220021 4.861183 5.695371 2.589348 32 H 4.318143 5.022348 5.926233 5.962270 4.126887 33 H 5.170030 5.873007 5.938779 4.945492 4.082736 34 H 5.872597 5.625547 4.763129 3.631871 2.393823 35 H 5.432360 4.978677 3.509764 2.428619 6.748186 36 H 3.571557 4.930249 5.343054 4.717768 7.853447 37 H 7.073705 7.131262 5.687089 3.571557 7.767293 38 H 5.687089 7.006027 6.886241 5.343054 8.707660 39 H 7.131262 7.868635 7.006027 4.930249 8.757112 40 H 7.767293 8.757112 8.707660 7.853447 11.836530 41 H 9.047984 9.628746 8.924274 7.632498 11.954522 42 H 8.656546 8.619584 7.559988 6.644058 11.026514 43 H 7.059243 6.928850 6.323332 6.181767 10.243362 44 H 6.271840 6.936545 7.058858 6.836879 10.636073 31 32 33 34 35 31 H 0.000000 32 H 2.602066 0.000000 33 H 4.114603 2.457434 0.000000 34 H 4.011613 4.001102 2.541178 0.000000 35 H 7.722716 7.847424 6.939418 6.009933 0.000000 36 H 7.632498 6.644058 6.181767 6.836879 4.076055 37 H 9.047984 8.656546 7.059243 6.271840 2.625237 38 H 8.924274 7.559988 6.323332 7.058858 4.772364 39 H 9.628746 8.619584 6.928850 6.936545 4.189778 40 H 11.954522 11.026514 10.243362 10.636073 5.991448 41 H 12.614564 11.889338 10.685370 10.596004 5.595268 42 H 11.889338 11.710123 10.680261 10.067741 4.285462 43 H 10.685370 10.680261 10.153174 9.689717 3.843397 44 H 10.596004 10.067741 9.689717 9.879750 4.906035 36 37 38 39 40 36 H 0.000000 37 H 4.836455 0.000000 38 H 2.508107 4.047941 0.000000 39 H 4.216518 2.263064 2.362933 0.000000 40 H 4.416305 5.894025 4.235391 4.931776 0.000000 41 H 5.695371 4.766156 4.861183 4.220021 2.589348 42 H 5.962270 4.318143 5.926233 5.022348 4.126887 43 H 4.945492 5.170030 5.938779 5.873007 4.082736 44 H 3.631871 5.872597 4.763129 5.625547 2.393823 41 42 43 44 41 H 0.000000 42 H 2.602066 0.000000 43 H 4.114603 2.457434 0.000000 44 H 4.011613 4.001102 2.541178 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.319640 -0.172878 -0.004600 2 6 0 0.693276 0.342304 -0.005149 3 6 0 1.592829 -0.062094 1.173489 4 6 0 2.194810 -1.452505 1.208482 5 6 0 2.483631 -1.966847 0.047440 6 6 0 2.168531 -1.384148 -1.163695 7 6 0 1.573154 -0.082905 -1.167636 8 6 0 4.977879 0.267622 -1.144992 9 6 0 5.363481 -0.403483 0.047986 10 6 0 4.927752 0.442414 1.138242 11 6 0 4.292848 1.499729 0.641617 12 6 0 4.274805 1.266004 -0.731932 13 6 0 -0.693276 -0.342304 0.005149 14 6 0 -1.592829 0.062094 -1.173489 15 6 0 -1.573154 0.082905 1.167636 16 26 0 -3.319640 0.172878 0.004600 17 6 0 -2.194810 1.452505 -1.208482 18 6 0 -2.168531 1.384148 1.163695 19 6 0 -2.483631 1.966847 -0.047440 20 6 0 -4.977879 -0.267622 1.144992 21 6 0 -5.363481 0.403483 -0.047986 22 6 0 -4.927752 -0.442414 -1.138242 23 6 0 -4.292848 -1.499729 -0.641617 24 6 0 -4.274805 -1.266004 0.731932 25 1 0 1.171304 0.406052 2.038392 26 1 0 1.991904 -2.087627 2.045350 27 1 0 2.500880 -3.036682 0.054948 28 1 0 1.949124 -2.012296 -2.001664 29 1 0 1.133583 0.359250 -2.037220 30 1 0 5.547699 0.220756 -2.049430 31 1 0 6.219587 -1.042463 0.108709 32 1 0 5.455833 0.490562 2.067603 33 1 0 4.299464 2.448620 1.136046 34 1 0 4.244754 2.114951 -1.382536 35 1 0 -1.171304 -0.406052 -2.038392 36 1 0 -1.133583 -0.359250 2.037220 37 1 0 -1.991904 2.087627 -2.045350 38 1 0 -1.949124 2.012296 2.001664 39 1 0 -2.500880 3.036682 -0.054948 40 1 0 -5.547699 -0.220756 2.049430 41 1 0 -6.219587 1.042463 -0.108709 42 1 0 -5.455833 -0.490562 -2.067603 43 1 0 -4.299464 -2.448620 -1.136046 44 1 0 -4.244754 -2.114951 1.382536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7969111 0.0996280 0.0980225 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2944.6617729083 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2944.6173456285 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66360 LenP2D= 140132. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.78D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) 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(AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Restarting incremental Fock formation. SCF Done: E(RwB97XD) = -3377.41811817 A.U. after 22 cycles NFock= 22 Conv=0.60D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) 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(AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -256.28130-256.28130 -30.15082 -30.15082 -26.00092 Alpha occ. eigenvalues -- -26.00091 -25.99008 -25.99008 -25.98525 -25.98525 Alpha occ. eigenvalues -- -10.29243 -10.29243 -10.29102 -10.29102 -10.28480 Alpha occ. eigenvalues -- -10.28458 -10.28401 -10.28401 -10.27727 -10.27727 Alpha occ. eigenvalues -- -10.27625 -10.27624 -10.27397 -10.27397 -10.27350 Alpha occ. eigenvalues -- -10.27350 -10.27309 -10.27308 -10.27186 -10.27186 Alpha occ. eigenvalues -- -10.25963 -10.25963 -3.52305 -3.52305 -2.31221 Alpha occ. eigenvalues -- -2.31221 -2.28043 -2.28043 -2.27130 -2.27129 Alpha occ. eigenvalues -- -1.01576 -1.01565 -0.96605 -0.95933 -0.86409 Alpha occ. eigenvalues -- -0.83992 -0.83586 -0.83582 -0.82858 -0.80625 Alpha occ. eigenvalues -- -0.80051 -0.80051 -0.69912 -0.68823 -0.67844 Alpha occ. eigenvalues -- -0.64881 -0.64740 -0.64238 -0.63405 -0.63361 Alpha occ. eigenvalues -- -0.62168 -0.62081 -0.61771 -0.61024 -0.56270 Alpha occ. eigenvalues -- -0.53404 -0.52936 -0.52602 -0.51964 -0.51559 Alpha occ. eigenvalues -- -0.50971 -0.50509 -0.50126 -0.49778 -0.49501 Alpha occ. eigenvalues -- -0.48100 -0.47670 -0.46909 -0.46788 -0.46078 Alpha occ. eigenvalues -- -0.44222 -0.43959 -0.43906 -0.42445 -0.42007 Alpha occ. eigenvalues -- -0.41097 -0.37161 -0.34388 -0.34111 -0.33961 Alpha occ. eigenvalues -- -0.33103 -0.32975 -0.31852 -0.31772 -0.31760 Alpha occ. eigenvalues -- -0.31642 -0.30534 -0.30167 -0.29566 -0.29198 Alpha occ. eigenvalues -- -0.25468 -0.24755 Alpha virt. eigenvalues -- 0.00492 0.03748 0.04316 0.04938 0.06121 Alpha virt. eigenvalues -- 0.07034 0.08328 0.09411 0.10646 0.10940 Alpha virt. eigenvalues -- 0.11057 0.12307 0.12545 0.12973 0.13275 Alpha virt. eigenvalues -- 0.14567 0.14791 0.15033 0.16613 0.16808 Alpha virt. eigenvalues -- 0.16965 0.17078 0.17279 0.17599 0.17775 Alpha virt. eigenvalues -- 0.18484 0.19129 0.19319 0.20013 0.20283 Alpha virt. eigenvalues -- 0.21186 0.21506 0.21845 0.22339 0.22409 Alpha virt. eigenvalues -- 0.22751 0.23286 0.24479 0.24597 0.24720 Alpha virt. eigenvalues -- 0.25205 0.25633 0.26152 0.26451 0.26712 Alpha virt. eigenvalues -- 0.27078 0.28005 0.28280 0.28983 0.30128 Alpha virt. eigenvalues -- 0.30189 0.30575 0.30697 0.30884 0.31433 Alpha virt. eigenvalues -- 0.31497 0.31965 0.32046 0.33179 0.33430 Alpha virt. eigenvalues -- 0.33456 0.33710 0.34771 0.35027 0.35778 Alpha virt. eigenvalues -- 0.36447 0.37240 0.37624 0.37625 0.37972 Alpha virt. eigenvalues -- 0.38100 0.38238 0.39016 0.39135 0.39984 Alpha virt. eigenvalues -- 0.40304 0.41693 0.41698 0.41872 0.42529 Alpha virt. eigenvalues -- 0.42640 0.42733 0.43377 0.44216 0.44245 Alpha virt. eigenvalues -- 0.44920 0.45872 0.45940 0.46031 0.46438 Alpha virt. eigenvalues -- 0.46843 0.47149 0.47431 0.47839 0.47879 Alpha virt. eigenvalues -- 0.48235 0.48468 0.48530 0.49141 0.49893 Alpha virt. eigenvalues -- 0.50018 0.50272 0.50711 0.50978 0.51515 Alpha virt. eigenvalues -- 0.51687 0.51732 0.52135 0.52222 0.52669 Alpha virt. eigenvalues -- 0.53102 0.53412 0.53685 0.53899 0.54280 Alpha virt. eigenvalues -- 0.54305 0.54478 0.55162 0.55353 0.55747 Alpha virt. eigenvalues -- 0.55807 0.55814 0.56329 0.56788 0.57168 Alpha virt. eigenvalues -- 0.57830 0.57915 0.58268 0.58432 0.59133 Alpha virt. eigenvalues -- 0.60248 0.60696 0.60952 0.61141 0.61806 Alpha virt. eigenvalues -- 0.62245 0.63379 0.63498 0.63950 0.64294 Alpha virt. eigenvalues -- 0.64469 0.64740 0.64951 0.65486 0.66556 Alpha virt. eigenvalues -- 0.67332 0.67971 0.68259 0.69374 0.69844 Alpha virt. eigenvalues -- 0.69967 0.70877 0.70971 0.72235 0.72288 Alpha virt. eigenvalues -- 0.73009 0.73390 0.73945 0.74092 0.74460 Alpha virt. eigenvalues -- 0.75250 0.75589 0.77291 0.77306 0.78011 Alpha virt. eigenvalues -- 0.79756 0.80047 0.80526 0.80871 0.82526 Alpha virt. eigenvalues -- 0.82827 0.83036 0.83607 0.84251 0.84349 Alpha virt. eigenvalues -- 0.84469 0.85314 0.85536 0.86404 0.86656 Alpha virt. eigenvalues -- 0.86835 0.88246 0.89245 0.90504 0.90745 Alpha virt. eigenvalues -- 0.90752 0.91543 0.92584 0.92653 0.93679 Alpha virt. eigenvalues -- 0.94317 0.94574 0.95129 0.95398 0.96065 Alpha virt. eigenvalues -- 0.96265 0.96592 0.97168 0.97429 0.98636 Alpha virt. eigenvalues -- 0.99028 0.99166 0.99991 1.00105 1.00767 Alpha virt. eigenvalues -- 1.01249 1.01948 1.02656 1.03443 1.04167 Alpha virt. eigenvalues -- 1.04426 1.04501 1.05269 1.05971 1.06608 Alpha virt. eigenvalues -- 1.06701 1.07410 1.08103 1.08184 1.08585 Alpha virt. eigenvalues -- 1.08844 1.09644 1.09647 1.10715 1.11334 Alpha virt. eigenvalues -- 1.12067 1.12605 1.12997 1.13214 1.13413 Alpha virt. eigenvalues -- 1.14158 1.14666 1.15105 1.15458 1.16408 Alpha virt. eigenvalues -- 1.17530 1.17951 1.18153 1.18802 1.19463 Alpha virt. eigenvalues -- 1.19621 1.19652 1.20487 1.20934 1.21052 Alpha virt. eigenvalues -- 1.21461 1.21714 1.21873 1.22930 1.23512 Alpha virt. eigenvalues -- 1.23588 1.24140 1.24637 1.24833 1.25386 Alpha virt. eigenvalues -- 1.25901 1.26311 1.26666 1.27352 1.28213 Alpha virt. eigenvalues -- 1.28229 1.28801 1.29321 1.29743 1.29925 Alpha virt. eigenvalues -- 1.31364 1.31688 1.32015 1.32576 1.33044 Alpha virt. eigenvalues -- 1.33134 1.34039 1.35643 1.35726 1.37312 Alpha virt. eigenvalues -- 1.37561 1.38016 1.38372 1.38436 1.38947 Alpha virt. eigenvalues -- 1.39189 1.39395 1.39979 1.40052 1.40381 Alpha virt. eigenvalues -- 1.41191 1.41919 1.42721 1.42870 1.43190 Alpha virt. eigenvalues -- 1.43389 1.43457 1.44306 1.44439 1.44902 Alpha virt. eigenvalues -- 1.45171 1.45936 1.45960 1.46491 1.47121 Alpha virt. eigenvalues -- 1.47808 1.48124 1.48797 1.49160 1.49901 Alpha virt. eigenvalues -- 1.50044 1.50544 1.51124 1.51902 1.52268 Alpha virt. eigenvalues -- 1.52660 1.53452 1.54096 1.54223 1.54496 Alpha virt. eigenvalues -- 1.54975 1.55775 1.55836 1.57370 1.58392 Alpha virt. eigenvalues -- 1.58653 1.59478 1.59644 1.59719 1.60540 Alpha virt. eigenvalues -- 1.61554 1.62043 1.62774 1.63503 1.64114 Alpha virt. eigenvalues -- 1.64425 1.65728 1.65987 1.66988 1.68192 Alpha virt. eigenvalues -- 1.68321 1.69505 1.69909 1.70824 1.71048 Alpha virt. eigenvalues -- 1.71217 1.72374 1.72586 1.73277 1.73627 Alpha virt. eigenvalues -- 1.73705 1.74792 1.75091 1.76495 1.77082 Alpha virt. eigenvalues -- 1.77351 1.77451 1.78433 1.80843 1.81059 Alpha virt. eigenvalues -- 1.81491 1.82455 1.83117 1.84484 1.85463 Alpha virt. eigenvalues -- 1.85873 1.86308 1.86867 1.87743 1.87984 Alpha virt. eigenvalues -- 1.89046 1.89859 1.90236 1.90785 1.91794 Alpha virt. eigenvalues -- 1.92398 1.92889 1.94299 1.94449 1.95779 Alpha virt. eigenvalues -- 1.96792 1.96923 1.97810 1.97905 1.99662 Alpha virt. eigenvalues -- 2.00161 2.01756 2.02088 2.04287 2.04708 Alpha virt. eigenvalues -- 2.04924 2.05762 2.06205 2.06387 2.07114 Alpha virt. eigenvalues -- 2.07470 2.08942 2.09129 2.10177 2.11289 Alpha virt. eigenvalues -- 2.12567 2.12887 2.13782 2.13815 2.15925 Alpha virt. eigenvalues -- 2.16401 2.17093 2.17689 2.19181 2.19923 Alpha virt. eigenvalues -- 2.20180 2.20743 2.20797 2.21430 2.21724 Alpha virt. eigenvalues -- 2.23250 2.23582 2.24188 2.24820 2.25006 Alpha virt. eigenvalues -- 2.26220 2.27756 2.27790 2.29032 2.29824 Alpha virt. eigenvalues -- 2.30223 2.31319 2.32426 2.33298 2.34305 Alpha virt. eigenvalues -- 2.35625 2.35629 2.37613 2.38055 2.38940 Alpha virt. eigenvalues -- 2.39236 2.39377 2.39551 2.41470 2.41487 Alpha virt. eigenvalues -- 2.42275 2.45017 2.46159 2.47812 2.47952 Alpha virt. eigenvalues -- 2.48638 2.50267 2.51333 2.51620 2.52267 Alpha virt. eigenvalues -- 2.52358 2.56825 2.57701 2.59747 2.60045 Alpha virt. eigenvalues -- 2.60828 2.62651 2.62884 2.64682 2.65275 Alpha virt. eigenvalues -- 2.66165 2.68301 2.69337 2.70161 2.71346 Alpha virt. eigenvalues -- 2.73013 2.74159 2.75398 2.75531 2.75582 Alpha virt. eigenvalues -- 2.76323 2.76799 2.77848 2.79291 2.79594 Alpha virt. eigenvalues -- 2.79680 2.80708 2.80949 2.81714 2.83245 Alpha virt. eigenvalues -- 2.83311 2.83982 2.84488 2.84519 2.85427 Alpha virt. eigenvalues -- 2.85766 2.86273 2.87179 2.87786 2.88193 Alpha virt. eigenvalues -- 2.88448 2.89045 2.89543 2.89803 2.90611 Alpha virt. eigenvalues -- 2.91222 2.91631 2.92093 2.92301 2.93666 Alpha virt. eigenvalues -- 2.93783 2.94540 2.95044 2.95329 2.95395 Alpha virt. eigenvalues -- 2.96697 2.96786 2.97478 2.97593 2.98386 Alpha virt. eigenvalues -- 2.98428 2.98886 2.99050 2.99879 2.99937 Alpha virt. eigenvalues -- 3.01480 3.01564 3.01775 3.01804 3.02015 Alpha virt. eigenvalues -- 3.02908 3.03744 3.04163 3.05277 3.06689 Alpha virt. eigenvalues -- 3.06929 3.07201 3.07641 3.07869 3.08175 Alpha virt. eigenvalues -- 3.08346 3.09160 3.09491 3.09790 3.10879 Alpha virt. eigenvalues -- 3.11750 3.12892 3.13157 3.13478 3.13565 Alpha virt. eigenvalues -- 3.15614 3.15651 3.15963 3.16072 3.17159 Alpha virt. eigenvalues -- 3.17670 3.17930 3.18803 3.19654 3.20147 Alpha virt. eigenvalues -- 3.20514 3.21140 3.21530 3.21711 3.22552 Alpha virt. eigenvalues -- 3.22931 3.23771 3.24693 3.25217 3.26264 Alpha virt. eigenvalues -- 3.26443 3.27234 3.27243 3.27601 3.28297 Alpha virt. eigenvalues -- 3.29758 3.30540 3.30710 3.31466 3.31869 Alpha virt. eigenvalues -- 3.33053 3.33231 3.33577 3.34556 3.35355 Alpha virt. eigenvalues -- 3.36293 3.36473 3.36503 3.37945 3.38003 Alpha virt. eigenvalues -- 3.38175 3.38794 3.39095 3.39466 3.39575 Alpha virt. eigenvalues -- 3.39940 3.40189 3.41716 3.42025 3.43062 Alpha virt. eigenvalues -- 3.43321 3.43566 3.44014 3.44303 3.44338 Alpha virt. eigenvalues -- 3.44853 3.45023 3.45406 3.45652 3.46848 Alpha virt. eigenvalues -- 3.47533 3.47547 3.47963 3.48424 3.48963 Alpha virt. eigenvalues -- 3.49434 3.49755 3.49937 3.50454 3.50702 Alpha virt. eigenvalues -- 3.51871 3.52090 3.52516 3.53283 3.53441 Alpha virt. eigenvalues -- 3.53998 3.54540 3.54855 3.55137 3.55576 Alpha virt. eigenvalues -- 3.55781 3.56510 3.56658 3.57076 3.57406 Alpha virt. eigenvalues -- 3.58164 3.58512 3.58644 3.59654 3.60085 Alpha virt. eigenvalues -- 3.60581 3.61151 3.61242 3.61600 3.62108 Alpha virt. eigenvalues -- 3.62591 3.63213 3.63624 3.64035 3.64155 Alpha virt. eigenvalues -- 3.64621 3.65179 3.66323 3.66475 3.66897 Alpha virt. eigenvalues -- 3.67775 3.68224 3.68666 3.70463 3.71309 Alpha virt. eigenvalues -- 3.72362 3.72600 3.72876 3.73294 3.73743 Alpha virt. eigenvalues -- 3.75147 3.75509 3.75678 3.76766 3.78003 Alpha virt. eigenvalues -- 3.78157 3.78782 3.79918 3.79933 3.80038 Alpha virt. eigenvalues -- 3.80791 3.80888 3.81156 3.82266 3.82267 Alpha virt. eigenvalues -- 3.82556 3.82932 3.83551 3.83960 3.84007 Alpha virt. eigenvalues -- 3.84621 3.85196 3.85241 3.86492 3.86859 Alpha virt. eigenvalues -- 3.87531 3.88337 3.88563 3.89166 3.89518 Alpha virt. eigenvalues -- 3.90178 3.90480 3.91127 3.91575 3.92386 Alpha virt. eigenvalues -- 3.92477 3.92766 3.93629 3.94352 3.94660 Alpha virt. eigenvalues -- 3.95337 3.95508 3.96888 3.97323 3.97630 Alpha virt. eigenvalues -- 3.97948 3.98642 3.98779 3.99862 4.00074 Alpha virt. eigenvalues -- 4.00486 4.00780 4.02638 4.02840 4.04201 Alpha virt. eigenvalues -- 4.05224 4.05427 4.06228 4.06725 4.07198 Alpha virt. eigenvalues -- 4.08182 4.09205 4.09611 4.10881 4.10942 Alpha virt. eigenvalues -- 4.11461 4.11631 4.12159 4.12427 4.13392 Alpha virt. eigenvalues -- 4.13409 4.13988 4.14441 4.14570 4.15202 Alpha virt. eigenvalues -- 4.16192 4.17525 4.17561 4.18297 4.18982 Alpha virt. eigenvalues -- 4.19234 4.19744 4.21588 4.22063 4.22068 Alpha virt. eigenvalues -- 4.22301 4.23068 4.23398 4.23565 4.24585 Alpha virt. eigenvalues -- 4.24692 4.25422 4.26327 4.26678 4.27216 Alpha virt. eigenvalues -- 4.27661 4.28333 4.28733 4.29290 4.29771 Alpha virt. eigenvalues -- 4.29969 4.30811 4.30832 4.31342 4.31864 Alpha virt. eigenvalues -- 4.32084 4.32267 4.32443 4.33888 4.34888 Alpha virt. eigenvalues -- 4.35309 4.37032 4.37072 4.38207 4.38465 Alpha virt. eigenvalues -- 4.40469 4.41559 4.42534 4.42599 4.42922 Alpha virt. eigenvalues -- 4.43136 4.43416 4.44096 4.44309 4.46091 Alpha virt. eigenvalues -- 4.47316 4.47895 4.48268 4.48965 4.49633 Alpha virt. eigenvalues -- 4.50863 4.50952 4.52213 4.52807 4.54957 Alpha virt. eigenvalues -- 4.55015 4.58064 4.58338 4.59611 4.60501 Alpha virt. eigenvalues -- 4.60535 4.60784 4.60919 4.61804 4.63019 Alpha virt. eigenvalues -- 4.63798 4.64427 4.65290 4.66216 4.66541 Alpha virt. eigenvalues -- 4.68357 4.68947 4.69789 4.70600 4.70974 Alpha virt. eigenvalues -- 4.71655 4.72434 4.72821 4.73094 4.73604 Alpha virt. eigenvalues -- 4.74897 4.78489 4.78674 4.79487 4.80578 Alpha virt. eigenvalues -- 4.81070 4.81390 4.82230 4.84957 4.85179 Alpha virt. eigenvalues -- 4.86428 4.87122 4.87570 4.87943 4.88764 Alpha virt. eigenvalues -- 4.90406 4.92863 4.93878 4.94330 4.94943 Alpha virt. eigenvalues -- 4.95075 4.96715 4.97101 4.98521 4.98809 Alpha virt. eigenvalues -- 5.00563 5.01218 5.03205 5.03784 5.03866 Alpha virt. eigenvalues -- 5.04473 5.05037 5.07560 5.07579 5.11677 Alpha virt. eigenvalues -- 5.12262 5.13038 5.15687 5.15972 5.16286 Alpha virt. eigenvalues -- 5.16552 5.17554 5.18414 5.19344 5.20291 Alpha virt. eigenvalues -- 5.21112 5.21525 5.22164 5.22965 5.24472 Alpha virt. eigenvalues -- 5.24511 5.26348 5.26371 5.26768 5.27703 Alpha virt. eigenvalues -- 5.28077 5.28148 5.28318 5.29648 5.29785 Alpha virt. eigenvalues -- 5.31532 5.32332 5.32471 5.33333 5.33455 Alpha virt. eigenvalues -- 5.34137 5.34817 5.35529 5.36069 5.36518 Alpha virt. eigenvalues -- 5.38429 5.38530 5.40326 5.40464 5.41891 Alpha virt. eigenvalues -- 5.43336 5.44401 5.47470 5.48325 5.48426 Alpha virt. eigenvalues -- 5.52927 5.54029 5.54848 5.55067 5.57410 Alpha virt. eigenvalues -- 5.58092 5.60714 5.60883 5.61565 5.62209 Alpha virt. eigenvalues -- 5.62569 5.62698 5.65341 5.65436 5.73767 Alpha virt. eigenvalues -- 5.74604 5.77774 5.78608 5.81714 5.81950 Alpha virt. eigenvalues -- 5.84553 5.84888 5.87506 5.87698 5.88157 Alpha virt. eigenvalues -- 5.88981 5.92035 5.92423 5.94796 5.95022 Alpha virt. eigenvalues -- 5.97186 5.97332 6.06410 6.06636 6.07597 Alpha virt. eigenvalues -- 6.07958 6.12742 6.12749 6.26570 6.31335 Alpha virt. eigenvalues -- 6.35776 6.36531 6.48570 6.48576 8.70325 Alpha virt. eigenvalues -- 8.70339 8.70443 8.70684 8.73470 8.73546 Alpha virt. eigenvalues -- 8.75133 8.75231 8.79709 8.79819 8.81044 Alpha virt. eigenvalues -- 8.81185 8.83261 8.83397 8.88203 8.88208 Alpha virt. eigenvalues -- 8.92968 8.93071 9.54617 9.54727 9.62817 Alpha virt. eigenvalues -- 9.62907 9.65268 9.65363 9.86336 9.86407 Alpha virt. eigenvalues -- 9.88321 9.88367 9.94179 9.94415 10.04453 Alpha virt. eigenvalues -- 10.04643 22.68135 22.96975 23.22215 23.25553 Alpha virt. eigenvalues -- 23.29855 23.30761 23.40738 23.42027 23.45957 Alpha virt. eigenvalues -- 23.47619 23.53145 23.53679 23.57871 23.59584 Alpha virt. eigenvalues -- 23.70965 23.71600 23.97210 23.97215 24.00563 Alpha virt. eigenvalues -- 24.00840 24.14160 24.14230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 25.320646 0.060365 0.035993 0.091249 -0.015697 0.100985 2 C 0.060365 5.811441 0.143417 0.039255 -0.040379 0.023198 3 C 0.035993 0.143417 5.400025 0.371600 -0.089867 -0.070607 4 C 0.091249 0.039255 0.371600 5.251369 0.337470 -0.038677 5 C -0.015697 -0.040379 -0.089867 0.337470 5.295861 0.314903 6 C 0.100985 0.023198 -0.070607 -0.038677 0.314903 5.269831 7 C 0.006708 0.117870 0.022941 -0.061444 -0.074691 0.382550 8 C 0.046781 -0.000887 0.007437 -0.000434 -0.027822 -0.020682 9 C 0.102655 0.002234 -0.002191 -0.003604 -0.033801 -0.005820 10 C 0.098769 -0.001285 -0.013775 -0.020774 -0.014746 0.006441 11 C -0.064726 -0.002779 -0.058561 -0.027859 0.012959 -0.000612 12 C -0.009271 -0.003933 -0.026716 0.008741 0.030201 -0.033732 13 C -0.030491 0.090309 0.022700 -0.011729 0.012880 -0.012294 14 C 0.004537 0.022700 0.001555 -0.001836 -0.001420 -0.003728 15 C 0.004725 0.026159 -0.009576 -0.003252 -0.001304 -0.002925 16 Fe -0.000837 -0.030491 0.004537 0.000669 0.000233 0.000619 17 C 0.000669 -0.011729 -0.001836 -0.000197 0.000269 0.000069 18 C 0.000619 -0.012294 -0.003728 0.000069 0.000276 -0.000366 19 C 0.000233 0.012880 -0.001420 0.000269 -0.000266 0.000276 20 C -0.000001 -0.000674 0.000065 0.000001 0.000003 -0.000001 21 C 0.000000 0.000039 -0.000021 0.000000 -0.000001 0.000000 22 C 0.000001 -0.000670 0.000017 -0.000002 0.000003 0.000002 23 C -0.000003 -0.000054 0.000045 0.000015 -0.000013 0.000011 24 C -0.000002 -0.000297 0.000016 0.000007 -0.000018 0.000007 25 H 0.011828 -0.091560 0.413678 -0.065933 0.016830 -0.002059 26 H -0.008121 0.001050 -0.039400 0.405849 -0.051448 0.002306 27 H -0.010561 -0.006419 0.018307 -0.064936 0.402651 -0.059276 28 H -0.006762 -0.000201 0.000876 0.001887 -0.052328 0.403339 29 H 0.008104 -0.096946 0.017952 -0.003171 0.016485 -0.069357 30 H -0.010394 -0.000128 0.000110 -0.000103 -0.000415 -0.000308 31 H -0.013152 -0.000039 0.000334 -0.000955 0.000171 -0.000779 32 H -0.012801 -0.000147 -0.000961 -0.000734 -0.000064 0.000120 33 H -0.016143 -0.000538 -0.004487 -0.000933 0.000483 0.000179 34 H -0.011664 -0.001447 0.000602 0.000066 0.001076 -0.002549 35 H 0.000067 0.002922 -0.000689 -0.000008 -0.000653 0.001056 36 H 0.000332 0.004662 0.003991 0.001568 -0.000913 0.000072 37 H -0.000059 0.003455 -0.000018 0.000006 -0.000006 0.000062 38 H -0.000073 0.003936 -0.000099 0.000044 -0.000009 0.000009 39 H 0.000024 -0.000338 -0.000075 -0.000001 -0.000002 -0.000004 40 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000008 0.000000 0.000000 -0.000001 -0.000001 44 H 0.000000 0.000073 -0.000006 0.000000 -0.000002 0.000000 7 8 9 10 11 12 1 Fe 0.006708 0.046781 0.102655 0.098769 -0.064726 -0.009271 2 C 0.117870 -0.000887 0.002234 -0.001285 -0.002779 -0.003933 3 C 0.022941 0.007437 -0.002191 -0.013775 -0.058561 -0.026716 4 C -0.061444 -0.000434 -0.003604 -0.020774 -0.027859 0.008741 5 C -0.074691 -0.027822 -0.033801 -0.014746 0.012959 0.030201 6 C 0.382550 -0.020682 -0.005820 0.006441 -0.000612 -0.033732 7 C 5.420718 -0.011430 -0.000874 0.006061 -0.020426 -0.092378 8 C -0.011430 5.367506 0.293719 -0.052926 -0.037826 0.190235 9 C -0.000874 0.293719 5.271985 0.323172 -0.111679 -0.093607 10 C 0.006061 -0.052926 0.323172 5.313546 0.310772 -0.136432 11 C -0.020426 -0.037826 -0.111679 0.310772 5.299811 0.385265 12 C -0.092378 0.190235 -0.093607 -0.136432 0.385265 5.459397 13 C 0.026159 -0.000674 0.000039 -0.000670 -0.000054 -0.000297 14 C -0.009576 0.000065 -0.000021 0.000017 0.000045 0.000016 15 C -0.001877 0.000022 -0.000024 0.000055 -0.000009 0.000060 16 Fe 0.004725 -0.000001 0.000000 0.000001 -0.000003 -0.000002 17 C -0.003252 0.000001 0.000000 -0.000002 0.000015 0.000007 18 C -0.002925 -0.000001 0.000000 0.000002 0.000011 0.000007 19 C -0.001304 0.000003 -0.000001 0.000003 -0.000013 -0.000018 20 C 0.000022 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.000024 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000055 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000060 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.018124 -0.000009 0.000074 -0.000904 0.002001 -0.001324 26 H 0.000066 -0.000424 0.000311 -0.001382 -0.001089 0.000557 27 H 0.017446 -0.001230 -0.000371 -0.000650 -0.000349 -0.000069 28 H -0.044158 -0.001197 0.000313 -0.000284 0.000274 -0.001296 29 H 0.427575 -0.001697 0.000022 -0.000154 -0.001232 0.003613 30 H -0.000069 0.409279 -0.040363 0.003348 0.006263 -0.047352 31 H 0.000190 -0.041610 0.408675 -0.048876 0.008865 0.006358 32 H 0.000076 0.004112 -0.041284 0.400706 -0.041834 0.009623 33 H -0.000171 0.001123 0.009788 -0.058791 0.414712 -0.037365 34 H -0.001676 -0.069491 0.013129 0.009132 -0.064090 0.409868 35 H 0.003540 0.000014 0.000001 0.000001 -0.000001 -0.000027 36 H -0.000779 0.000001 0.000001 0.000015 -0.000018 -0.000002 37 H -0.000043 0.000000 0.000000 0.000000 -0.000001 -0.000002 38 H -0.000012 0.000000 0.000000 0.000000 -0.000003 -0.000001 39 H -0.000100 0.000000 0.000000 0.000000 0.000000 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0.102655 0.098769 -0.064726 -0.009271 17 C 0.337470 -0.000434 -0.003604 -0.020774 -0.027859 0.008741 18 C 0.314903 -0.020682 -0.005820 0.006441 -0.000612 -0.033732 19 C 5.295861 -0.027822 -0.033801 -0.014746 0.012959 0.030201 20 C -0.027822 5.367506 0.293719 -0.052926 -0.037826 0.190235 21 C -0.033801 0.293719 5.271985 0.323172 -0.111679 -0.093607 22 C -0.014746 -0.052926 0.323172 5.313546 0.310772 -0.136432 23 C 0.012959 -0.037826 -0.111679 0.310772 5.299811 0.385265 24 C 0.030201 0.190235 -0.093607 -0.136432 0.385265 5.459397 25 H -0.000653 0.000014 0.000001 0.000001 -0.000001 -0.000027 26 H -0.000006 0.000000 0.000000 0.000000 -0.000001 -0.000002 27 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000001 28 H -0.000009 0.000000 0.000000 0.000000 -0.000003 -0.000001 29 H -0.000913 0.000001 0.000001 0.000015 -0.000018 -0.000002 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 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0.001887 -0.003171 -0.000103 5 C 0.016830 -0.051448 0.402651 -0.052328 0.016485 -0.000415 6 C -0.002059 0.002306 -0.059276 0.403339 -0.069357 -0.000308 7 C 0.018124 0.000066 0.017446 -0.044158 0.427575 -0.000069 8 C -0.000009 -0.000424 -0.001230 -0.001197 -0.001697 0.409279 9 C 0.000074 0.000311 -0.000371 0.000313 0.000022 -0.040363 10 C -0.000904 -0.001382 -0.000650 -0.000284 -0.000154 0.003348 11 C 0.002001 -0.001089 -0.000349 0.000274 -0.001232 0.006263 12 C -0.001324 0.000557 -0.000069 -0.001296 0.003613 -0.047352 13 C 0.002922 0.003455 -0.000338 0.003936 0.004662 0.000002 14 C -0.000689 -0.000018 -0.000075 -0.000099 0.003991 0.000000 15 C 0.003540 -0.000043 -0.000100 -0.000012 -0.000779 0.000000 16 Fe 0.000067 -0.000059 0.000024 -0.000073 0.000332 0.000000 17 C -0.000008 0.000006 -0.000001 0.000044 0.001568 0.000000 18 C 0.001056 0.000062 -0.000004 0.000009 0.000072 0.000000 19 C -0.000653 -0.000006 -0.000002 -0.000009 -0.000913 0.000000 20 C 0.000014 0.000000 0.000000 0.000000 0.000001 0.000000 21 C 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000015 0.000000 23 C -0.000001 -0.000001 0.000000 -0.000003 -0.000018 0.000000 24 C -0.000027 -0.000002 0.000001 -0.000001 -0.000002 0.000000 25 H 0.628264 -0.003974 -0.000070 0.000158 -0.000306 0.000001 26 H -0.003974 0.616713 -0.010477 -0.000332 0.000153 0.000004 27 H -0.000070 -0.010477 0.665139 -0.006705 -0.000026 0.000006 28 H 0.000158 -0.000332 -0.006705 0.625738 -0.005827 0.000191 29 H -0.000306 0.000153 -0.000026 -0.005827 0.626551 0.000036 30 H 0.000001 0.000004 0.000006 0.000191 0.000036 0.602558 31 H 0.000011 0.000020 0.000214 0.000031 0.000008 -0.002026 32 H 0.000103 0.000074 0.000002 0.000004 -0.000001 -0.000125 33 H 0.000455 -0.000017 0.000007 0.000007 -0.000017 -0.000110 34 H -0.000010 0.000009 0.000023 -0.000023 0.000917 -0.008928 35 H 0.000016 -0.000005 -0.000019 -0.000030 -0.005982 0.000000 36 H -0.005982 -0.000135 -0.000016 -0.000005 -0.000017 0.000000 37 H -0.000005 0.000000 0.000000 -0.000003 -0.000135 0.000000 38 H -0.000030 -0.000003 0.000000 0.000000 -0.000005 0.000000 39 H -0.000019 0.000000 0.000000 0.000000 -0.000016 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 44 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 Fe -0.013152 -0.012801 -0.016143 -0.011664 0.000067 0.000332 2 C -0.000039 -0.000147 -0.000538 -0.001447 0.002922 0.004662 3 C 0.000334 -0.000961 -0.004487 0.000602 -0.000689 0.003991 4 C -0.000955 -0.000734 -0.000933 0.000066 -0.000008 0.001568 5 C 0.000171 -0.000064 0.000483 0.001076 -0.000653 -0.000913 6 C -0.000779 0.000120 0.000179 -0.002549 0.001056 0.000072 7 C 0.000190 0.000076 -0.000171 -0.001676 0.003540 -0.000779 8 C -0.041610 0.004112 0.001123 -0.069491 0.000014 0.000001 9 C 0.408675 -0.041284 0.009788 0.013129 0.000001 0.000001 10 C -0.048876 0.400706 -0.058791 0.009132 0.000001 0.000015 11 C 0.008865 -0.041834 0.414712 -0.064090 -0.000001 -0.000018 12 C 0.006358 0.009623 -0.037365 0.409868 -0.000027 -0.000002 13 C 0.000002 -0.000001 0.000008 0.000073 -0.091560 -0.096946 14 C 0.000000 0.000000 0.000000 -0.000006 0.413678 0.017952 15 C 0.000000 0.000000 -0.000002 -0.000003 0.018124 0.427575 16 Fe 0.000000 0.000000 0.000000 0.000000 0.011828 0.008104 17 C 0.000000 0.000000 0.000000 0.000000 -0.065933 -0.003171 18 C 0.000000 0.000000 -0.000001 0.000000 -0.002059 -0.069357 19 C 0.000000 0.000000 -0.000001 -0.000002 0.016830 0.016485 20 C 0.000000 0.000000 0.000000 0.000000 -0.000009 -0.001697 21 C 0.000000 0.000000 0.000000 0.000000 0.000074 0.000022 22 C 0.000000 0.000000 0.000000 0.000000 -0.000904 -0.000154 23 C 0.000000 0.000000 0.000000 0.000000 0.002001 -0.001232 24 C 0.000000 0.000000 0.000000 0.000000 -0.001324 0.003613 25 H 0.000011 0.000103 0.000455 -0.000010 0.000016 -0.005982 26 H 0.000020 0.000074 -0.000017 0.000009 -0.000005 -0.000135 27 H 0.000214 0.000002 0.000007 0.000023 -0.000019 -0.000016 28 H 0.000031 0.000004 0.000007 -0.000023 -0.000030 -0.000005 29 H 0.000008 -0.000001 -0.000017 0.000917 -0.005982 -0.000017 30 H -0.002026 -0.000125 -0.000110 -0.008928 0.000000 0.000000 31 H 0.610162 -0.001576 -0.000144 -0.000425 0.000000 0.000000 32 H -0.001576 0.619734 -0.006212 -0.000446 0.000000 0.000000 33 H -0.000144 -0.006212 0.614328 -0.003835 0.000000 -0.000001 34 H -0.000425 -0.000446 -0.003835 0.695174 -0.000001 0.000000 35 H 0.000000 0.000000 0.000000 -0.000001 0.628264 -0.000306 36 H 0.000000 0.000000 -0.000001 0.000000 -0.000306 0.626551 37 H 0.000000 0.000000 0.000000 0.000000 -0.003974 0.000153 38 H 0.000000 0.000000 0.000000 0.000000 0.000158 -0.005827 39 H 0.000000 0.000000 0.000000 0.000000 -0.000070 -0.000026 40 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000036 41 H 0.000000 0.000000 0.000000 0.000000 0.000011 0.000008 42 H 0.000000 0.000000 0.000000 0.000000 0.000103 -0.000001 43 H 0.000000 0.000000 0.000000 0.000000 0.000455 -0.000017 44 H 0.000000 0.000000 0.000000 0.000000 -0.000010 0.000917 37 38 39 40 41 42 1 Fe -0.000059 -0.000073 0.000024 0.000000 0.000000 0.000000 2 C 0.003455 0.003936 -0.000338 0.000002 0.000002 -0.000001 3 C -0.000018 -0.000099 -0.000075 0.000000 0.000000 0.000000 4 C 0.000006 0.000044 -0.000001 0.000000 0.000000 0.000000 5 C -0.000006 -0.000009 -0.000002 0.000000 0.000000 0.000000 6 C 0.000062 0.000009 -0.000004 0.000000 0.000000 0.000000 7 C -0.000043 -0.000012 -0.000100 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000001 -0.000003 0.000000 0.000000 0.000000 0.000000 12 C -0.000002 -0.000001 0.000001 0.000000 0.000000 0.000000 13 C 0.001050 -0.000201 -0.006419 -0.000128 -0.000039 -0.000147 14 C -0.039400 0.000876 0.018307 0.000110 0.000334 -0.000961 15 C 0.000066 -0.044158 0.017446 -0.000069 0.000190 0.000076 16 Fe -0.008121 -0.006762 -0.010561 -0.010394 -0.013152 -0.012801 17 C 0.405849 0.001887 -0.064936 -0.000103 -0.000955 -0.000734 18 C 0.002306 0.403339 -0.059276 -0.000308 -0.000779 0.000120 19 C -0.051448 -0.052328 0.402651 -0.000415 0.000171 -0.000064 20 C -0.000424 -0.001197 -0.001230 0.409279 -0.041610 0.004112 21 C 0.000311 0.000313 -0.000371 -0.040363 0.408675 -0.041284 22 C -0.001382 -0.000284 -0.000650 0.003348 -0.048876 0.400706 23 C -0.001089 0.000274 -0.000349 0.006263 0.008865 -0.041834 24 C 0.000557 -0.001296 -0.000069 -0.047352 0.006358 0.009623 25 H -0.000005 -0.000030 -0.000019 0.000000 0.000000 0.000000 26 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000135 -0.000005 -0.000016 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.003974 0.000158 -0.000070 0.000001 0.000011 0.000103 36 H 0.000153 -0.005827 -0.000026 0.000036 0.000008 -0.000001 37 H 0.616713 -0.000332 -0.010477 0.000004 0.000020 0.000074 38 H -0.000332 0.625738 -0.006705 0.000191 0.000031 0.000004 39 H -0.010477 -0.006705 0.665139 0.000006 0.000214 0.000002 40 H 0.000004 0.000191 0.000006 0.602558 -0.002026 -0.000125 41 H 0.000020 0.000031 0.000214 -0.002026 0.610162 -0.001576 42 H 0.000074 0.000004 0.000002 -0.000125 -0.001576 0.619734 43 H -0.000017 0.000007 0.000007 -0.000110 -0.000144 -0.006212 44 H 0.000009 -0.000023 0.000023 -0.008928 -0.000425 -0.000446 43 44 1 Fe 0.000000 0.000000 2 C 0.000008 0.000073 3 C 0.000000 -0.000006 4 C 0.000000 0.000000 5 C -0.000001 -0.000002 6 C -0.000001 0.000000 7 C -0.000002 -0.000003 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 C -0.000538 -0.001447 14 C -0.004487 0.000602 15 C -0.000171 -0.001676 16 Fe -0.016143 -0.011664 17 C -0.000933 0.000066 18 C 0.000179 -0.002549 19 C 0.000483 0.001076 20 C 0.001123 -0.069491 21 C 0.009788 0.013129 22 C -0.058791 0.009132 23 C 0.414712 -0.064090 24 C -0.037365 0.409868 25 H 0.000000 -0.000001 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000000 0.000000 29 H -0.000001 0.000000 30 H 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000455 -0.000010 36 H -0.000017 0.000917 37 H -0.000017 0.000009 38 H 0.000007 -0.000023 39 H 0.000007 0.000023 40 H -0.000110 -0.008928 41 H -0.000144 -0.000425 42 H -0.006212 -0.000446 43 H 0.614328 -0.003835 44 H -0.003835 0.695174 Mulliken charges: 1 1 Fe 0.315468 2 C -0.062741 3 C -0.142162 4 C -0.203550 5 C -0.036890 6 C -0.182258 7 C -0.127666 8 C -0.051956 9 C -0.092480 10 C -0.120390 11 C -0.007829 12 C -0.020126 13 C -0.062741 14 C -0.142162 15 C -0.127666 16 Fe 0.315468 17 C -0.203550 18 C -0.182258 19 C -0.036890 20 C -0.051956 21 C -0.092480 22 C -0.120390 23 C -0.007829 24 C -0.020126 25 H 0.074420 26 H 0.086301 27 H 0.057874 28 H 0.082539 29 H 0.074547 30 H 0.088525 31 H 0.074539 32 H 0.071630 33 H 0.087679 34 H 0.034527 35 H 0.074420 36 H 0.074547 37 H 0.086301 38 H 0.082539 39 H 0.057874 40 H 0.088525 41 H 0.074539 42 H 0.071630 43 H 0.087679 44 H 0.034527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe 0.315468 2 C -0.062741 3 C -0.067742 4 C -0.117248 5 C 0.020983 6 C -0.099719 7 C -0.053119 8 C 0.036570 9 C -0.017941 10 C -0.048760 11 C 0.079850 12 C 0.014401 13 C -0.062741 14 C -0.067742 15 C -0.053119 16 Fe 0.315468 17 C -0.117248 18 C -0.099719 19 C 0.020983 20 C 0.036570 21 C -0.017941 22 C -0.048760 23 C 0.079850 24 C 0.014401 Electronic spatial extent (au): = 10610.0544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.7065 YY= -146.5688 ZZ= -149.1538 XY= 2.5784 XZ= -0.1073 YZ= 0.3906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7699 YY= -2.0924 ZZ= -4.6775 XY= 2.5784 XZ= -0.1073 YZ= 0.3906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10721.1194 YYYY= -1077.9170 ZZZZ= -952.0251 XXXY= 73.0761 XXXZ= -31.6383 YYYX= 4.6973 YYYZ= 3.3119 ZZZX= -12.2735 ZZZY= -1.0155 XXYY= -2070.6802 XXZZ= -1965.2972 YYZZ= -326.3413 XXYZ= 20.5655 YYXZ= 20.2854 ZZXY= 22.7155 N-N= 2.944617345629D+03 E-N=-1.387941322902D+04 KE= 3.370949514491D+03 Symmetry AG KE= 1.685997339102D+03 Symmetry AU KE= 1.684952175389D+03 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66360 LenP2D= 140132. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.011634906 -0.019979857 0.023108228 2 6 0.015347551 -0.135782300 0.010518964 3 6 -0.007210492 -0.019119108 -0.025876777 4 6 -0.070973529 0.107001116 0.063548960 5 6 -0.019256379 -0.083203668 -0.058988230 6 6 -0.043348830 0.038551888 -0.014299206 7 6 -0.020599448 0.007154837 0.026933292 8 6 0.081928958 -0.098149668 0.001444483 9 6 0.015215031 0.016800293 0.007960865 10 6 0.062086914 -0.056534100 0.016714820 11 6 -0.007086558 0.040566081 -0.010119820 12 6 -0.035496291 0.174907768 -0.031530093 13 6 -0.015347551 0.135782300 -0.010518964 14 6 0.007210492 0.019119108 0.025876777 15 6 0.020599448 -0.007154837 -0.026933292 16 26 0.011634906 0.019979857 -0.023108228 17 6 0.070973529 -0.107001116 -0.063548960 18 6 0.043348830 -0.038551888 0.014299206 19 6 0.019256379 0.083203668 0.058988230 20 6 -0.081928958 0.098149668 -0.001444483 21 6 -0.015215031 -0.016800293 -0.007960865 22 6 -0.062086914 0.056534100 -0.016714820 23 6 0.007086558 -0.040566081 0.010119820 24 6 0.035496291 -0.174907768 0.031530093 25 1 0.017972699 -0.000511825 0.022284991 26 1 0.022551965 0.003255650 0.017993204 27 1 0.026155592 -0.011501152 -0.006052541 28 1 0.025709308 -0.001197109 -0.016797756 29 1 0.017852954 -0.001095077 -0.023546340 30 1 -0.014028543 -0.013516767 -0.014676381 31 1 -0.006868978 -0.020176170 0.003305510 32 1 -0.011740527 -0.016101919 0.016806143 33 1 -0.024271728 0.004811139 0.002590180 34 1 -0.027460432 0.007440562 -0.009807419 35 1 -0.017972699 0.000511825 -0.022284991 36 1 -0.017852954 0.001095077 0.023546340 37 1 -0.022551965 -0.003255650 -0.017993204 38 1 -0.025709308 0.001197109 0.016797756 39 1 -0.026155592 0.011501152 0.006052541 40 1 0.014028543 0.013516767 0.014676381 41 1 0.006868978 0.020176170 -0.003305510 42 1 0.011740527 0.016101919 -0.016806143 43 1 0.024271728 -0.004811139 -0.002590180 44 1 0.027460432 -0.007440562 0.009807419 ------------------------------------------------------------------- Cartesian Forces: Max 0.174907768 RMS 0.043258742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090856683 RMS 0.013737334 Search for a local minimum. Step number 1 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01290 0.01290 0.01710 0.01710 Eigenvalues --- 0.01993 0.01993 0.02088 0.02088 0.02339 Eigenvalues --- 0.02339 0.02364 0.02364 0.02523 0.02523 Eigenvalues --- 0.02564 0.02564 0.02672 0.02672 0.03110 Eigenvalues --- 0.03110 0.03202 0.03202 0.03387 0.03387 Eigenvalues --- 0.03527 0.03527 0.03609 0.03609 0.03693 Eigenvalues --- 0.03693 0.04033 0.04033 0.04065 0.04065 Eigenvalues --- 0.04240 0.04240 0.04356 0.04356 0.04482 Eigenvalues --- 0.04482 0.04599 0.04599 0.05020 0.05020 Eigenvalues --- 0.05032 0.05032 0.05181 0.05182 0.05312 Eigenvalues --- 0.05312 0.05647 0.05650 0.05861 0.05866 Eigenvalues --- 0.06476 0.06477 0.06965 0.06965 0.09198 Eigenvalues --- 0.09204 0.10368 0.10368 0.10390 0.10393 Eigenvalues --- 0.11246 0.11253 0.11475 0.11477 0.12078 Eigenvalues --- 0.12085 0.13287 0.13300 0.14026 0.14027 Eigenvalues --- 0.15195 0.15197 0.15502 0.15505 0.16419 Eigenvalues --- 0.16420 0.18009 0.18045 0.22698 0.22698 Eigenvalues --- 0.24308 0.24309 0.25687 0.25695 0.27531 Eigenvalues --- 0.27541 0.27960 0.29456 0.29477 0.32074 Eigenvalues --- 0.32075 0.32654 0.32675 0.35931 0.35939 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.43509 0.43515 0.46972 0.46973 0.48855 Eigenvalues --- 0.48909 RFO step: Lambda=-2.01838114D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.01909284 RMS(Int)= 0.00040508 Iteration 2 RMS(Cart)= 0.00052293 RMS(Int)= 0.00018537 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00018537 ClnCor: largest displacement from symmetrization is 8.37D-04 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95583 -0.00683 0.00000 -0.01166 -0.01160 3.94423 R2 3.95231 0.00629 0.00000 0.00333 0.00299 3.95530 R3 3.74144 0.01944 0.00000 0.02622 0.02640 3.76784 R4 3.84304 0.01087 0.00000 0.01365 0.01343 3.85647 R5 3.96886 -0.00732 0.00000 -0.01007 -0.01014 3.95872 R6 3.89315 0.02494 0.00000 0.01850 0.01775 3.91090 R7 3.88808 0.01245 0.00000 0.01242 0.01245 3.90053 R8 3.90524 0.01278 0.00000 0.01184 0.01180 3.91704 R9 3.85539 0.01925 0.00000 0.01816 0.01785 3.87324 R10 3.54127 0.04369 0.00000 0.06011 0.06079 3.60207 R11 2.90423 -0.01568 0.00000 -0.02235 -0.02213 2.88210 R12 2.86987 -0.00848 0.00000 -0.01274 -0.01251 2.85736 R13 2.92225 -0.04742 0.00000 -0.05616 -0.05622 2.86603 R14 2.86395 -0.04071 0.00000 -0.05281 -0.05294 2.81100 R15 2.02201 0.01071 0.00000 0.01063 0.01063 2.03264 R16 2.46099 0.07209 0.00000 0.06340 0.06354 2.52453 R17 2.02201 0.00786 0.00000 0.00781 0.00781 2.02982 R18 2.60869 0.02096 0.00000 0.02369 0.02375 2.63245 R19 2.02201 0.01188 0.00000 0.01180 0.01180 2.03380 R20 2.70417 -0.01277 0.00000 -0.01565 -0.01558 2.68859 R21 2.02201 0.00859 0.00000 0.00853 0.00853 2.03053 R22 2.02201 0.01135 0.00000 0.01127 0.01127 2.03328 R23 2.68731 0.00419 0.00000 0.00712 0.00700 2.69432 R24 2.43599 0.09056 0.00000 0.07713 0.07777 2.51375 R25 2.02201 0.00553 0.00000 0.00549 0.00549 2.02750 R26 2.73460 -0.00623 0.00000 -0.00690 -0.00708 2.72752 R27 2.02201 0.00674 0.00000 0.00669 0.00669 2.02870 R28 2.51245 0.06275 0.00000 0.05509 0.05515 2.56760 R29 2.02201 0.00808 0.00000 0.00802 0.00802 2.03003 R30 2.63316 0.01617 0.00000 0.02026 0.02052 2.65369 R31 2.02201 0.00531 0.00000 0.00528 0.00528 2.02728 R32 2.02201 0.01264 0.00000 0.01255 0.01255 2.03456 R33 2.90423 -0.01562 0.00000 -0.02230 -0.02213 2.88210 R34 2.86987 -0.00840 0.00000 -0.01268 -0.01251 2.85736 R35 3.95583 -0.00677 0.00000 -0.01162 -0.01160 3.94423 R36 2.86395 -0.04094 0.00000 -0.05296 -0.05294 2.81100 R37 2.02201 0.01071 0.00000 0.01063 0.01063 2.03264 R38 3.96886 -0.00721 0.00000 -0.00995 -0.01014 3.95872 R39 2.70417 -0.01322 0.00000 -0.01592 -0.01558 2.68859 R40 2.02201 0.01135 0.00000 0.01127 0.01127 2.03328 R41 3.95231 0.00630 0.00000 0.00335 0.00299 3.95530 R42 3.84304 0.01091 0.00000 0.01374 0.01343 3.85647 R43 3.74144 0.01953 0.00000 0.02627 0.02640 3.76784 R44 3.89315 0.02482 0.00000 0.01837 0.01775 3.91090 R45 3.88808 0.01244 0.00000 0.01239 0.01245 3.90053 R46 3.90524 0.01285 0.00000 0.01188 0.01180 3.91704 R47 3.85539 0.01929 0.00000 0.01820 0.01785 3.87324 R48 3.54127 0.04368 0.00000 0.06007 0.06079 3.60207 R49 2.46099 0.07212 0.00000 0.06342 0.06354 2.52453 R50 2.02201 0.00786 0.00000 0.00781 0.00781 2.02982 R51 2.60869 0.02106 0.00000 0.02373 0.02375 2.63245 R52 2.02201 0.00859 0.00000 0.00853 0.00853 2.03053 R53 2.02201 0.01188 0.00000 0.01180 0.01180 2.03380 R54 2.68731 0.00420 0.00000 0.00714 0.00700 2.69432 R55 2.43599 0.09086 0.00000 0.07727 0.07777 2.51375 R56 2.02201 0.00553 0.00000 0.00549 0.00549 2.02750 R57 2.73460 -0.00625 0.00000 -0.00692 -0.00708 2.72752 R58 2.02201 0.00674 0.00000 0.00669 0.00669 2.02870 R59 2.51245 0.06269 0.00000 0.05507 0.05515 2.56760 R60 2.02201 0.00808 0.00000 0.00802 0.00802 2.03003 R61 2.63316 0.01601 0.00000 0.02018 0.02052 2.65369 R62 2.02201 0.00531 0.00000 0.00528 0.00528 2.02728 R63 2.02201 0.01264 0.00000 0.01255 0.01255 2.03456 A1 1.25017 0.00646 0.00000 0.00273 0.00268 1.25285 A2 1.45590 0.00294 0.00000 0.00220 0.00216 1.45806 A3 1.18469 0.00068 0.00000 0.00109 0.00101 1.18569 A4 2.87314 0.01189 0.00000 0.00860 0.00851 2.88165 A5 2.51664 -0.00230 0.00000 -0.00295 -0.00291 2.51373 A6 1.89117 0.00141 0.00000 0.00145 0.00151 1.89268 A7 1.74351 -0.00145 0.00000 0.00051 0.00053 1.74404 A8 2.21212 -0.00841 0.00000 -0.00772 -0.00771 2.20441 A9 1.22574 0.01354 0.00000 0.01172 0.01166 1.23740 A10 1.47080 0.00057 0.00000 -0.00209 -0.00216 1.46864 A11 2.65681 -0.00140 0.00000 0.00402 0.00414 2.66095 A12 2.03852 0.00056 0.00000 0.00265 0.00272 2.04124 A13 1.85450 -0.00963 0.00000 -0.00747 -0.00729 1.84721 A14 2.18271 -0.00868 0.00000 -0.00758 -0.00759 2.17512 A15 1.26845 0.00059 0.00000 -0.00137 -0.00139 1.26706 A16 2.15096 -0.01770 0.00000 -0.01057 -0.01045 2.14051 A17 1.89360 -0.00873 0.00000 -0.00627 -0.00621 1.88739 A18 2.19422 -0.00897 0.00000 -0.00786 -0.00784 2.18638 A19 2.78173 0.00691 0.00000 0.00560 0.00562 2.78735 A20 2.74183 -0.00390 0.00000 -0.00176 -0.00183 2.74000 A21 1.84155 -0.00979 0.00000 -0.00633 -0.00627 1.83528 A22 2.10608 -0.00227 0.00000 -0.00188 -0.00186 2.10423 A23 2.77344 -0.00656 0.00000 -0.00629 -0.00628 2.76716 A24 2.79005 -0.00958 0.00000 -0.00817 -0.00819 2.78186 A25 2.12307 -0.00930 0.00000 -0.00917 -0.00916 2.11391 A26 1.93226 0.00214 0.00000 0.00244 0.00242 1.93467 A27 2.57738 0.00087 0.00000 0.00095 0.00095 2.57833 A28 2.79512 0.01002 0.00000 0.01053 0.01050 2.80562 A29 2.13762 -0.00428 0.00000 -0.00184 -0.00187 2.13575 A30 1.74775 -0.00898 0.00000 -0.00887 -0.00879 1.73896 A31 1.17680 0.00294 0.00000 0.00115 0.00106 1.17786 A32 1.17676 0.00977 0.00000 0.00478 0.00475 1.18151 A33 1.17009 0.00717 0.00000 0.00527 0.00528 1.17538 A34 1.14796 0.01534 0.00000 0.01591 0.01583 1.16380 A35 1.14768 0.01438 0.00000 0.01456 0.01454 1.16223 A36 1.74594 0.00695 0.00000 0.00990 0.00965 1.75559 A37 1.98583 0.00821 0.00000 0.02279 0.02213 2.00796 A38 1.98300 0.00868 0.00000 0.02264 0.02194 2.00494 A39 1.63600 -0.00267 0.00000 -0.00281 -0.00267 1.63333 A40 2.50317 -0.01352 0.00000 -0.02833 -0.02847 2.47469 A41 2.08473 0.00718 0.00000 0.00214 0.00225 2.08699 A42 1.84856 0.01126 0.00000 0.02206 0.02209 1.87064 A43 2.14030 -0.01260 0.00000 -0.01239 -0.01269 2.12760 A44 2.73581 -0.01482 0.00000 -0.03157 -0.03161 2.70420 A45 2.01512 0.00217 0.00000 0.00698 0.00673 2.02185 A46 2.07979 0.00455 0.00000 0.00624 0.00602 2.08581 A47 2.10007 0.00097 0.00000 0.00129 0.00110 2.10118 A48 2.68904 -0.01212 0.00000 -0.02906 -0.02891 2.66014 A49 2.17104 -0.02454 0.00000 -0.02523 -0.02509 2.14596 A50 1.97383 0.02433 0.00000 0.03168 0.03143 2.00526 A51 2.01737 0.00750 0.00000 0.01081 0.01053 2.02789 A52 2.71914 -0.01242 0.00000 -0.03060 -0.03061 2.68853 A53 2.07284 0.00095 0.00000 -0.00189 -0.00194 2.07090 A54 2.07841 -0.00274 0.00000 0.00094 0.00058 2.07899 A55 2.03349 0.00927 0.00000 0.01552 0.01539 2.04887 A56 1.64075 -0.00451 0.00000 -0.00608 -0.00589 1.63486 A57 2.51387 -0.01278 0.00000 -0.02748 -0.02765 2.48621 A58 2.08696 0.00428 0.00000 0.00019 0.00036 2.08732 A59 1.84250 0.01309 0.00000 0.02499 0.02498 1.86748 A60 2.15187 -0.01089 0.00000 -0.01202 -0.01235 2.13952 A61 2.66198 -0.00757 0.00000 -0.02236 -0.02264 2.63934 A62 1.81789 0.00221 0.00000 0.01339 0.01328 1.83117 A63 2.14603 0.00746 0.00000 0.00918 0.00889 2.15492 A64 2.20835 -0.00444 0.00000 -0.01082 -0.01074 2.19761 A65 2.61233 -0.01027 0.00000 -0.02531 -0.02530 2.58703 A66 1.84890 0.01967 0.00000 0.01252 0.01227 1.86117 A67 2.14883 -0.00670 0.00000 0.00349 0.00352 2.15236 A68 2.14986 -0.00310 0.00000 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0.00000 -0.00844 -0.00858 0.25958 D197 0.90953 0.00916 0.00000 0.00533 0.00522 0.91476 D198 2.48599 -0.02075 0.00000 -0.01237 -0.01162 2.47438 D199 -3.12251 -0.00054 0.00000 -0.00127 -0.00129 -3.12380 D200 2.43435 0.00954 0.00000 0.01165 0.01158 2.44594 D201 -0.20389 0.00958 0.00000 0.00660 0.00657 -0.19732 D202 0.51255 0.00165 0.00000 0.00228 0.00227 0.51482 D203 0.96908 -0.00298 0.00000 -0.00201 -0.00216 0.96692 D204 -1.36285 -0.00083 0.00000 0.00272 0.00282 -1.36002 D205 -0.86205 -0.01241 0.00000 -0.01272 -0.01242 -0.87447 D206 2.55540 0.00367 0.00000 0.00324 0.00320 2.55859 D207 -2.47438 0.00289 0.00000 0.00418 0.00403 -2.47035 D208 -0.66277 0.00857 0.00000 0.00789 0.00781 -0.65496 D209 0.07380 0.00436 0.00000 0.00532 0.00527 0.07907 D210 0.81384 -0.00436 0.00000 -0.00210 -0.00212 0.81172 D211 1.36188 -0.00126 0.00000 0.00144 0.00137 1.36325 D212 -1.17121 -0.01692 0.00000 -0.02235 -0.02187 -1.19308 D213 2.10126 0.00639 0.00000 0.01039 0.01043 2.11169 D214 0.67451 -0.00217 0.00000 -0.00118 -0.00120 0.67330 D215 -1.40698 -0.00659 0.00000 -0.00751 -0.00759 -1.41458 D216 -0.06445 0.00434 0.00000 0.00518 0.00509 -0.05936 D217 -0.76308 0.00106 0.00000 0.00217 0.00213 -0.76095 D218 -2.83850 0.00830 0.00000 0.00982 0.00974 -2.82877 D219 2.72837 -0.00535 0.00000 -0.00281 -0.00291 2.72546 D220 -1.43377 0.00762 0.00000 0.00932 0.00932 -1.42445 D221 1.54469 -0.00589 0.00000 -0.00714 -0.00713 1.53756 D222 -0.65594 -0.01020 0.00000 -0.00960 -0.00959 -0.66553 D223 0.77335 0.00593 0.00000 0.00552 0.00550 0.77885 D224 0.03250 0.00646 0.00000 0.00500 0.00497 0.03747 D225 -2.73304 -0.00261 0.00000 -0.00218 -0.00223 -2.73526 D226 2.75783 0.00241 0.00000 0.00233 0.00226 2.76009 D227 -0.65535 0.00134 0.00000 0.00188 0.00193 -0.65342 D228 -1.97410 -0.00102 0.00000 -0.00158 -0.00140 -1.97550 D229 0.12188 -0.01192 0.00000 -0.01363 -0.01357 0.10832 D230 1.46765 0.00287 0.00000 0.00155 0.00172 1.46937 D231 0.74422 0.00845 0.00000 0.00461 0.00459 0.74881 D232 2.76199 -0.01055 0.00000 -0.00676 -0.00672 2.75527 D233 -2.79881 0.00976 0.00000 0.00952 0.00924 -2.78957 D234 0.30583 0.00102 0.00000 0.00188 0.00189 0.30773 D235 -0.91581 0.00087 0.00000 0.00018 0.00029 -0.91551 D236 0.96189 -0.01007 0.00000 -0.01151 -0.01138 0.95051 D237 -1.40307 0.00196 0.00000 -0.00122 -0.00134 -1.40441 D238 1.41565 0.00875 0.00000 0.00531 0.00534 1.42099 D239 -2.67710 -0.00849 0.00000 -0.00596 -0.00591 -2.68300 D240 2.83832 -0.00299 0.00000 -0.00323 -0.00320 2.83512 D241 1.05469 -0.00612 0.00000 -0.00897 -0.00891 1.04579 D242 -0.16502 -0.00112 0.00000 -0.00448 -0.00446 -0.16948 D243 -0.81245 0.00601 0.00000 0.00351 0.00319 -0.80926 D244 -1.37402 0.01706 0.00000 0.02012 0.01958 -1.35444 D245 -2.77276 -0.00100 0.00000 -0.00417 -0.00421 -2.77697 D246 2.72046 0.00922 0.00000 0.00628 0.00606 2.72651 D247 0.10490 -0.00336 0.00000 -0.00797 -0.00809 0.09681 D248 2.71253 0.01533 0.00000 0.03225 0.03233 2.74485 D249 -2.59432 -0.02279 0.00000 -0.04398 -0.04391 -2.63823 D250 0.01331 -0.00410 0.00000 -0.00376 -0.00349 0.00982 D251 -0.08475 0.00395 0.00000 0.00991 0.01000 -0.07475 D252 -2.68057 -0.01938 0.00000 -0.03648 -0.03636 -2.71694 D253 2.57904 0.02350 0.00000 0.04726 0.04716 2.62620 D254 -0.01678 0.00017 0.00000 0.00088 0.00080 -0.01598 D255 0.12125 -0.00584 0.00000 -0.00953 -0.00971 0.11154 D256 2.73871 0.01167 0.00000 0.02264 0.02271 2.76142 D257 -2.55834 -0.01430 0.00000 -0.02903 -0.02948 -2.58782 D258 0.05911 0.00320 0.00000 0.00315 0.00294 0.06205 D259 -0.17115 0.01027 0.00000 0.01756 0.01740 -0.15374 D260 -2.69046 -0.01501 0.00000 -0.02985 -0.02987 -2.72033 D261 2.48632 0.02348 0.00000 0.04550 0.04505 2.53137 D262 -0.03299 -0.00180 0.00000 -0.00191 -0.00223 -0.03522 D263 -0.03797 0.00145 0.00000 0.00226 0.00232 -0.03565 D264 2.59410 0.01604 0.00000 0.03382 0.03412 2.62822 D265 -2.65504 -0.01475 0.00000 -0.03061 -0.03084 -2.68588 D266 -0.02296 -0.00016 0.00000 0.00095 0.00095 -0.02201 D267 -0.05529 0.00052 0.00000 0.00380 0.00403 -0.05125 D268 2.61110 0.00902 0.00000 0.02398 0.02456 2.63566 D269 -2.69052 -0.01192 0.00000 -0.02514 -0.02520 -2.71572 D270 -0.02413 -0.00342 0.00000 -0.00496 -0.00468 -0.02880 D271 0.14946 -0.00946 0.00000 -0.01673 -0.01648 0.13297 D272 2.65573 0.02173 0.00000 0.03788 0.03762 2.69335 D273 -2.48341 -0.02868 0.00000 -0.05169 -0.05098 -2.53439 D274 0.02287 0.00251 0.00000 0.00292 0.00312 0.02598 Item Value Threshold Converged? Maximum Force 0.090857 0.000450 NO RMS Force 0.013737 0.000300 NO Maximum Displacement 0.110963 0.001800 NO RMS Displacement 0.019156 0.001200 NO Predicted change in Energy=-9.880083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.306829 -0.177626 -0.005278 2 6 0 0.691311 0.311627 -0.004958 3 6 0 1.583871 -0.078477 1.168589 4 6 0 2.175164 -1.442471 1.219620 5 6 0 2.477926 -1.990462 0.039480 6 6 0 2.160054 -1.392138 -1.177689 7 6 0 1.565933 -0.099423 -1.167872 8 6 0 4.976050 0.258681 -1.148266 9 6 0 5.357278 -0.406946 0.053577 10 6 0 4.920295 0.429481 1.145672 11 6 0 4.271939 1.511350 0.640404 12 6 0 4.253084 1.301040 -0.747900 13 6 0 -0.691311 -0.311627 0.004958 14 6 0 -1.583871 0.078477 -1.168589 15 6 0 -1.565933 0.099423 1.167872 16 26 0 -3.306829 0.177626 0.005278 17 6 0 -2.175164 1.442471 -1.219620 18 6 0 -2.160054 1.392138 1.177689 19 6 0 -2.477926 1.990462 -0.039480 20 6 0 -4.976050 -0.258681 1.148266 21 6 0 -5.357278 0.406946 -0.053577 22 6 0 -4.920295 -0.429481 -1.145672 23 6 0 -4.271939 -1.511350 -0.640404 24 6 0 -4.253084 -1.301040 0.747900 25 1 0 1.184501 0.401096 2.044653 26 1 0 1.998969 -2.063713 2.077975 27 1 0 2.534019 -3.065241 0.040126 28 1 0 1.975339 -2.014606 -2.033838 29 1 0 1.149159 0.353486 -2.050409 30 1 0 5.532718 0.193040 -2.063108 31 1 0 6.200103 -1.068618 0.119377 32 1 0 5.428855 0.454449 2.091582 33 1 0 4.247698 2.461710 1.137506 34 1 0 4.186035 2.151916 -1.404154 35 1 0 -1.184501 -0.401096 -2.044653 36 1 0 -1.149159 -0.353486 2.050409 37 1 0 -1.998969 2.063713 -2.077975 38 1 0 -1.975339 2.014606 2.033838 39 1 0 -2.534019 3.065241 -0.040126 40 1 0 -5.532718 -0.193040 2.063108 41 1 0 -6.200103 1.068618 -0.119377 42 1 0 -5.428855 -0.454449 -2.091582 43 1 0 -4.247698 -2.461710 -1.137506 44 1 0 -4.186035 -2.151916 1.404154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.660884 0.000000 3 C 2.087195 1.525141 0.000000 4 C 2.093054 2.603511 1.487519 0.000000 5 C 1.993855 2.914375 2.393723 1.335922 0.000000 6 C 2.040755 2.536794 2.750039 2.397884 1.393030 7 C 2.094865 1.512049 2.336623 2.806253 2.421871 8 C 2.069561 4.434968 4.121695 4.042989 3.565110 9 C 2.064072 4.721337 3.948386 3.543702 3.286091 10 C 2.072809 4.384306 3.374948 3.323464 3.611779 11 C 2.049630 3.831021 3.167371 3.668380 3.980236 12 C 1.906132 3.770561 3.563804 3.964308 3.821667 13 C 4.000398 1.516637 2.566096 3.312233 3.586606 14 C 5.033669 2.566096 3.939749 4.706077 4.715732 15 C 5.019646 2.552589 3.154823 4.046717 4.689742 16 Fe 6.623201 4.000398 5.033669 5.843936 6.177796 17 C 5.843936 3.312233 4.706077 5.761781 5.917905 18 C 5.809509 3.270542 4.022408 5.179854 5.852210 19 C 6.177796 3.586606 4.715732 5.917905 6.357236 20 C 8.363212 5.811554 6.562427 7.248883 7.732414 21 C 8.683940 6.049536 7.064621 7.859965 8.194306 22 C 8.309603 5.774131 6.912538 7.547601 7.653425 23 C 7.721394 5.325494 6.294131 6.710407 6.800916 24 C 7.679950 5.254954 5.978435 6.447084 6.803209 25 H 3.006895 2.110011 1.075627 2.249629 3.378345 26 H 3.099640 3.419184 2.222713 1.074132 2.095287 27 H 2.989585 3.847186 3.331212 2.037981 1.076242 28 H 3.043422 3.343118 3.762630 3.309419 2.133500 29 H 3.019964 2.096484 3.276814 3.869267 3.409890 30 H 3.053954 5.262059 5.109891 4.972360 4.303523 31 H 3.029924 5.680434 4.836407 4.189324 3.835464 32 H 3.049481 5.182683 3.989967 3.865894 4.347033 33 H 3.026100 4.309985 3.680963 4.420947 4.915240 34 H 2.855981 4.190168 4.285431 4.883381 4.707549 35 H 4.937715 2.861293 4.253573 4.798675 4.503672 36 H 4.910459 2.837999 2.884907 3.595444 4.458617 37 H 6.121370 3.821624 5.288279 6.371094 6.400198 38 H 6.071670 3.764020 4.218723 5.462692 6.312654 39 H 6.680787 4.241035 5.319865 6.639490 7.119414 40 H 9.078329 6.578003 7.173501 7.853916 8.455543 41 H 9.588947 6.933810 7.972762 8.845540 9.202793 42 H 8.985626 6.511322 7.742635 8.352326 8.331744 43 H 7.973071 5.776493 6.708581 6.917228 6.844077 44 H 7.875744 5.642973 6.135671 6.403297 6.804173 6 7 8 9 10 6 C 0.000000 7 C 1.422740 0.000000 8 C 3.264338 3.428924 0.000000 9 C 3.564949 3.995098 1.425770 0.000000 10 C 4.041687 4.109011 2.300964 1.443342 0.000000 11 C 4.024396 3.631380 2.294405 2.280830 1.358714 12 C 3.437834 3.059160 1.330220 2.186053 2.188699 13 C 3.270542 2.552589 5.811554 6.049536 5.774131 14 C 4.022408 3.154823 6.562427 7.064621 6.912538 15 C 4.648590 3.912009 6.941714 7.030570 6.494658 16 Fe 5.809509 5.019646 8.363212 8.683940 8.309603 17 C 5.179854 4.046717 7.248883 7.859965 7.547601 18 C 5.653613 4.648590 7.590703 7.810930 7.145564 19 C 5.852210 4.689742 7.732414 8.194306 7.653425 20 C 7.590703 6.941714 10.226730 10.392209 9.920243 21 C 7.810930 7.030570 10.392209 10.745959 10.347329 22 C 7.145564 6.494658 9.920243 10.347329 10.140280 23 C 6.455495 6.029303 9.429540 9.717157 9.563161 24 C 6.696607 6.242998 9.550136 9.676805 9.343651 25 H 3.814562 3.273579 4.958917 4.693548 3.842542 26 H 3.328109 3.818570 4.966403 4.256913 3.952132 27 H 2.102902 3.345523 4.292348 3.877823 4.373743 28 H 1.074512 2.141363 3.867342 4.287119 4.975501 29 H 2.197898 1.075964 3.932931 4.765845 4.943903 30 H 3.830355 4.077054 1.072904 2.207061 3.275246 31 H 4.255472 4.906311 2.206116 1.073542 2.221596 32 H 4.978260 5.084583 3.277190 2.213727 1.074245 33 H 4.956867 4.366467 3.257082 3.261174 2.140656 34 H 4.088546 3.462556 2.067352 3.169316 3.163469 35 H 3.594418 2.902522 6.260287 6.870042 6.938052 36 H 4.738175 4.218246 6.937179 6.806168 6.186263 37 H 5.481870 4.268017 7.264529 8.047487 7.806332 38 H 6.246702 5.221175 7.844161 7.971990 7.131004 39 H 6.572413 5.300614 8.093571 8.621916 7.995007 40 H 8.433229 7.799925 10.997780 11.075919 10.511646 41 H 8.778814 7.923066 11.252600 11.652479 11.210357 42 H 7.701040 7.064442 10.471889 10.997484 10.879617 43 H 6.496529 6.275318 9.616557 9.894256 9.880485 44 H 6.893187 6.626702 9.811709 9.795091 9.468668 11 12 13 14 15 11 C 0.000000 12 C 1.404270 0.000000 13 C 5.325494 5.254954 0.000000 14 C 6.294131 5.978435 1.525141 0.000000 15 C 6.029303 6.242998 1.512049 2.336623 0.000000 16 Fe 7.721394 7.679950 2.660884 2.087195 2.094865 17 C 6.710407 6.447084 2.603511 1.487519 2.806253 18 C 6.455495 6.696607 2.536794 2.750039 1.422740 19 C 6.800916 6.803209 2.914375 2.393723 2.421871 20 C 9.429540 9.550136 4.434968 4.121695 3.428924 21 C 9.717157 9.676805 4.721337 3.948386 3.995098 22 C 9.563161 9.343651 4.384306 3.374948 4.109011 23 C 9.152869 8.977589 3.831021 3.167371 3.631380 24 C 8.977589 9.020152 3.770561 3.563804 3.059160 25 H 3.568872 4.245522 2.861293 4.253573 2.902522 26 H 4.473709 4.938438 3.821624 5.288279 4.268017 27 H 4.932128 4.758212 4.241035 5.319865 5.300614 28 H 4.985810 4.223183 3.764020 4.218723 5.221175 29 H 4.281691 3.496962 2.837999 2.884907 4.218246 30 H 3.261362 2.143571 6.578003 7.173501 7.799925 31 H 3.262747 3.187214 6.933810 7.972762 7.923066 32 H 2.135746 3.187760 6.511322 7.742635 7.064442 33 H 1.072792 2.214032 5.776493 6.708581 6.275318 34 H 2.144277 1.076641 5.642973 6.135671 6.626702 35 H 6.374928 5.843472 2.110011 1.075627 3.273579 36 H 5.903730 6.304936 2.096484 3.276814 1.075964 37 H 6.857038 6.437308 3.419184 2.222713 3.818570 38 H 6.420545 6.858607 3.343118 3.762630 2.141363 39 H 7.014182 7.048271 3.847186 3.331212 3.345523 40 H 10.052876 10.290577 5.262059 5.109891 4.077054 41 H 10.508898 10.474645 5.680434 4.836407 4.906311 42 H 10.268082 9.931122 5.182683 3.989967 5.084583 43 H 9.567151 9.304482 4.309985 3.680963 4.366467 44 H 9.248792 9.368724 4.190168 4.285431 3.462556 16 17 18 19 20 16 Fe 0.000000 17 C 2.093054 0.000000 18 C 2.040755 2.397884 0.000000 19 C 1.993855 1.335922 1.393030 0.000000 20 C 2.069561 4.042989 3.264338 3.565110 0.000000 21 C 2.064072 3.543702 3.564949 3.286091 1.425770 22 C 2.072809 3.323464 4.041687 3.611779 2.300964 23 C 2.049630 3.668380 4.024396 3.980236 2.294405 24 C 1.906132 3.964308 3.437834 3.821667 1.330220 25 H 4.937715 4.798675 3.594418 4.503672 6.260287 26 H 6.121370 6.371094 5.481870 6.400198 7.264529 27 H 6.680787 6.639490 6.572413 7.119414 8.093571 28 H 6.071670 5.462692 6.246702 6.312654 7.844161 29 H 4.910459 3.595444 4.738175 4.458617 6.937179 30 H 9.078329 7.853916 8.433229 8.455543 10.997780 31 H 9.588947 8.845540 8.778814 9.202793 11.252600 32 H 8.985626 8.352326 7.701040 8.331744 10.471889 33 H 7.973071 6.917228 6.496529 6.844077 9.616557 34 H 7.875744 6.403297 6.893187 6.804173 9.811709 35 H 3.006895 2.249629 3.814562 3.378345 4.958917 36 H 3.019964 3.869267 2.197898 3.409890 3.932931 37 H 3.099640 1.074132 3.328109 2.095287 4.966403 38 H 3.043422 3.309419 1.074512 2.133500 3.867342 39 H 2.989585 2.037981 2.102902 1.076242 4.292348 40 H 3.053954 4.972360 3.830355 4.303523 1.072904 41 H 3.029924 4.189324 4.255472 3.835464 2.206116 42 H 3.049481 3.865894 4.978260 4.347033 3.277190 43 H 3.026100 4.420947 4.956867 4.915240 3.257082 44 H 2.855981 4.883381 4.088546 4.707549 2.067352 21 22 23 24 25 21 C 0.000000 22 C 1.443342 0.000000 23 C 2.280830 1.358714 0.000000 24 C 2.186053 2.188699 1.404270 0.000000 25 H 6.870042 6.938052 6.374928 5.843472 0.000000 26 H 8.047487 7.806332 6.857038 6.437308 2.596103 27 H 8.621916 7.995007 7.014182 7.048271 4.225497 28 H 7.971990 7.131004 6.420545 6.858607 4.805739 29 H 6.806168 6.186263 5.903730 6.304936 4.095491 30 H 11.075919 10.511646 10.052876 10.290577 5.985314 31 H 11.652479 11.210357 10.508898 10.474645 5.569831 32 H 10.997484 10.879617 10.268082 9.931122 4.244949 33 H 9.894256 9.880485 9.567151 9.304482 3.801608 34 H 9.795091 9.468668 9.248792 9.368724 4.895799 35 H 4.693548 3.842542 3.568872 4.245522 4.793548 36 H 4.765845 4.943903 4.281691 3.496962 2.452630 37 H 4.256913 3.952132 4.473709 4.938438 5.467617 38 H 4.287119 4.975501 4.985810 4.223183 3.547974 39 H 3.877823 4.373743 4.932128 4.758212 5.027063 40 H 2.207061 3.275246 3.261362 2.143571 6.743468 41 H 1.073542 2.221596 3.262747 3.187214 7.724052 42 H 2.213727 1.074245 2.135746 3.187760 7.847093 43 H 3.261174 2.140656 1.072792 2.214032 6.915965 44 H 3.169316 3.163469 2.144277 1.076641 5.980867 26 27 28 29 30 26 H 0.000000 27 H 2.332845 0.000000 28 H 4.112174 2.391084 0.000000 29 H 4.858866 4.239795 2.508128 0.000000 30 H 5.893122 4.902263 4.186825 4.386513 0.000000 31 H 4.740870 4.175280 4.835273 5.678238 2.607763 32 H 4.255050 4.997677 5.919637 5.956684 4.164201 33 H 5.140109 5.889663 5.937882 4.920198 4.128204 34 H 5.888974 5.659844 4.758528 3.588121 2.466773 35 H 5.467617 5.027063 3.547974 2.452630 6.743468 36 H 3.582784 4.996064 5.403968 4.753817 7.865570 37 H 7.091619 7.165228 5.694713 3.582784 7.760537 38 H 5.694713 7.079127 6.956176 5.403968 8.744940 39 H 7.165228 7.954512 7.079127 4.996064 8.798536 40 H 7.760537 8.798536 8.744940 7.865570 11.816031 41 H 9.047908 9.664322 8.944791 7.632297 11.924924 42 H 8.668766 8.646836 7.567002 6.627573 10.980717 43 H 7.036943 6.909613 6.303134 6.155062 10.176491 44 H 6.222225 6.917648 7.056994 6.831935 10.581819 31 32 33 34 35 31 H 0.000000 32 H 2.608476 0.000000 33 H 4.160731 2.516841 0.000000 34 H 4.092610 4.079972 2.561212 0.000000 35 H 7.724052 7.847093 6.915965 5.980867 0.000000 36 H 7.632297 6.627573 6.155062 6.831935 4.095491 37 H 9.047908 8.668766 7.036943 6.222225 2.596103 38 H 8.944791 7.567002 6.303134 7.056994 4.805739 39 H 9.664322 8.646836 6.909613 6.917648 4.225497 40 H 11.924924 10.980717 10.176491 10.581819 5.985314 41 H 12.585305 11.853195 10.614943 10.521219 5.569831 42 H 11.853195 11.671111 10.609744 9.985580 4.244949 43 H 10.614943 10.609744 10.079062 9.616886 3.801608 44 H 10.521219 9.985580 9.616886 9.823499 4.895799 36 37 38 39 40 36 H 0.000000 37 H 4.858866 0.000000 38 H 2.508128 4.112174 0.000000 39 H 4.239795 2.332845 2.391084 0.000000 40 H 4.386513 5.893122 4.186825 4.902263 0.000000 41 H 5.678238 4.740870 4.835273 4.175280 2.607763 42 H 5.956684 4.255050 5.919637 4.997677 4.164201 43 H 4.920198 5.140109 5.937882 5.889663 4.128204 44 H 3.588121 5.888974 4.758528 5.659844 2.466773 41 42 43 44 41 H 0.000000 42 H 2.608476 0.000000 43 H 4.160731 2.516841 0.000000 44 H 4.092610 4.079972 2.561212 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.306829 -0.177626 -0.005278 2 6 0 0.691311 0.311627 -0.004958 3 6 0 1.583871 -0.078477 1.168589 4 6 0 2.175164 -1.442471 1.219620 5 6 0 2.477926 -1.990462 0.039480 6 6 0 2.160054 -1.392138 -1.177689 7 6 0 1.565933 -0.099423 -1.167872 8 6 0 4.976050 0.258681 -1.148266 9 6 0 5.357278 -0.406946 0.053577 10 6 0 4.920295 0.429481 1.145672 11 6 0 4.271939 1.511350 0.640404 12 6 0 4.253084 1.301040 -0.747900 13 6 0 -0.691311 -0.311627 0.004958 14 6 0 -1.583871 0.078477 -1.168589 15 6 0 -1.565933 0.099423 1.167872 16 26 0 -3.306829 0.177626 0.005278 17 6 0 -2.175164 1.442471 -1.219620 18 6 0 -2.160054 1.392138 1.177689 19 6 0 -2.477926 1.990462 -0.039480 20 6 0 -4.976050 -0.258681 1.148266 21 6 0 -5.357278 0.406946 -0.053577 22 6 0 -4.920295 -0.429481 -1.145672 23 6 0 -4.271939 -1.511350 -0.640404 24 6 0 -4.253084 -1.301040 0.747900 25 1 0 1.184501 0.401096 2.044653 26 1 0 1.998969 -2.063713 2.077975 27 1 0 2.534019 -3.065241 0.040126 28 1 0 1.975339 -2.014606 -2.033838 29 1 0 1.149159 0.353486 -2.050409 30 1 0 5.532718 0.193040 -2.063108 31 1 0 6.200103 -1.068618 0.119377 32 1 0 5.428855 0.454449 2.091582 33 1 0 4.247698 2.461710 1.137506 34 1 0 4.186035 2.151916 -1.404154 35 1 0 -1.184501 -0.401096 -2.044653 36 1 0 -1.149159 -0.353486 2.050409 37 1 0 -1.998969 2.063713 -2.077975 38 1 0 -1.975339 2.014606 2.033838 39 1 0 -2.534019 3.065241 -0.040126 40 1 0 -5.532718 -0.193040 2.063108 41 1 0 -6.200103 1.068618 -0.119377 42 1 0 -5.428855 -0.454449 -2.091582 43 1 0 -4.247698 -2.461710 -1.137506 44 1 0 -4.186035 -2.151916 1.404154 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7862307 0.1001426 0.0984868 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2939.4911293933 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2939.4468184048 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66404 LenP2D= 140168. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.21D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000090 0.000252 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.51909917 A.U. after 17 cycles NFock= 17 Conv=0.77D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66404 LenP2D= 140168. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.004903292 -0.016588828 0.019253281 2 6 0.006489193 -0.128860281 0.007746670 3 6 -0.010129928 -0.012210193 -0.016927685 4 6 -0.057653623 0.078947268 0.030594710 5 6 -0.024667050 -0.061889468 -0.035785045 6 6 -0.038285113 0.025768593 -0.004930322 7 6 -0.021478512 0.011276764 0.018806322 8 6 0.053514515 -0.058106284 0.013652409 9 6 0.013844260 0.021340221 0.003773942 10 6 0.045539172 -0.032920648 0.004940062 11 6 0.003913694 0.020995697 -0.010065755 12 6 -0.010075888 0.122614784 -0.026527891 13 6 -0.006489193 0.128860281 -0.007746670 14 6 0.010129928 0.012210193 0.016927685 15 6 0.021478512 -0.011276764 -0.018806322 16 26 0.004903292 0.016588828 -0.019253281 17 6 0.057653623 -0.078947268 -0.030594710 18 6 0.038285113 -0.025768593 0.004930322 19 6 0.024667050 0.061889468 0.035785045 20 6 -0.053514515 0.058106284 -0.013652409 21 6 -0.013844260 -0.021340221 -0.003773942 22 6 -0.045539172 0.032920648 -0.004940062 23 6 -0.003913694 -0.020995697 0.010065755 24 6 0.010075888 -0.122614784 0.026527891 25 1 0.017841430 -0.001411665 0.017269447 26 1 0.023000451 0.004352363 0.014025703 27 1 0.023463007 -0.004808499 -0.003641436 28 1 0.025444795 0.001401149 -0.013140066 29 1 0.017939754 -0.001886832 -0.017999510 30 1 -0.014451986 -0.013116664 -0.011845585 31 1 -0.008754429 -0.017269311 0.002469941 32 1 -0.013150484 -0.014205907 0.012365680 33 1 -0.022497703 0.001433487 0.003071348 34 1 -0.023027873 0.000715206 -0.005936025 35 1 -0.017841430 0.001411665 -0.017269447 36 1 -0.017939754 0.001886832 0.017999510 37 1 -0.023000451 -0.004352363 -0.014025703 38 1 -0.025444795 -0.001401149 0.013140066 39 1 -0.023463007 0.004808499 0.003641436 40 1 0.014451986 0.013116664 0.011845585 41 1 0.008754429 0.017269311 -0.002469941 42 1 0.013150484 0.014205907 -0.012365680 43 1 0.022497703 -0.001433487 -0.003071348 44 1 0.023027873 -0.000715206 0.005936025 ------------------------------------------------------------------- Cartesian Forces: Max 0.128860281 RMS 0.032526329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056696221 RMS 0.009942397 Search for a local minimum. Step number 2 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-01 DEPred=-9.88D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 5.0454D-01 1.2180D+00 Trust test= 1.02D+00 RLast= 4.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03832926 RMS(Int)= 0.00178092 Iteration 2 RMS(Cart)= 0.00197242 RMS(Int)= 0.00109464 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00109464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109464 ClnCor: largest displacement from symmetrization is 1.59D-04 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94423 -0.00548 -0.02320 0.00000 -0.02280 3.92143 R2 3.95530 0.00171 0.00598 0.00000 0.00400 3.95930 R3 3.76784 0.01423 0.05280 0.00000 0.05382 3.82166 R4 3.85647 0.00722 0.02685 0.00000 0.02557 3.88203 R5 3.95872 -0.00530 -0.02027 0.00000 -0.02064 3.93808 R6 3.91090 0.01424 0.03550 0.00000 0.03118 3.94209 R7 3.90053 0.00661 0.02491 0.00000 0.02532 3.92585 R8 3.91704 0.00667 0.02359 0.00000 0.02351 3.94055 R9 3.87324 0.01142 0.03571 0.00000 0.03376 3.90700 R10 3.60207 0.03296 0.12159 0.00000 0.12516 3.72723 R11 2.88210 -0.01177 -0.04427 0.00000 -0.04304 2.83905 R12 2.85736 -0.00676 -0.02503 0.00000 -0.02374 2.83362 R13 2.86603 -0.04709 -0.11245 0.00000 -0.11245 2.75358 R14 2.81100 -0.03361 -0.10589 0.00000 -0.10663 2.70438 R15 2.03264 0.00681 0.02127 0.00000 0.02127 2.05391 R16 2.52453 0.04612 0.12708 0.00000 0.12779 2.65232 R17 2.02982 0.00492 0.01562 0.00000 0.01562 2.04543 R18 2.63245 0.01393 0.04750 0.00000 0.04778 2.68023 R19 2.03380 0.00602 0.02359 0.00000 0.02359 2.05740 R20 2.68859 -0.01020 -0.03117 0.00000 -0.03080 2.65779 R21 2.03053 0.00528 0.01705 0.00000 0.01705 2.04759 R22 2.03328 0.00702 0.02254 0.00000 0.02254 2.05582 R23 2.69432 0.00021 0.01401 0.00000 0.01334 2.70766 R24 2.51375 0.05650 0.15553 0.00000 0.15907 2.67282 R25 2.02750 0.00340 0.01098 0.00000 0.01098 2.03847 R26 2.72752 -0.00688 -0.01415 0.00000 -0.01516 2.71236 R27 2.02870 0.00392 0.01339 0.00000 0.01339 2.04209 R28 2.56760 0.03889 0.11029 0.00000 0.11064 2.67823 R29 2.03003 0.00433 0.01604 0.00000 0.01604 2.04607 R30 2.65369 0.01030 0.04105 0.00000 0.04261 2.69630 R31 2.02728 0.00320 0.01055 0.00000 0.01055 2.03783 R32 2.03456 0.00562 0.02510 0.00000 0.02510 2.05965 R33 2.88210 -0.01173 -0.04427 0.00000 -0.04304 2.83905 R34 2.85736 -0.00671 -0.02503 0.00000 -0.02374 2.83362 R35 3.94423 -0.00545 -0.02320 0.00000 -0.02280 3.92143 R36 2.81100 -0.03376 -0.10589 0.00000 -0.10663 2.70438 R37 2.03264 0.00681 0.02127 0.00000 0.02127 2.05391 R38 3.95872 -0.00522 -0.02027 0.00000 -0.02064 3.93808 R39 2.68859 -0.01051 -0.03117 0.00000 -0.03080 2.65779 R40 2.03328 0.00702 0.02254 0.00000 0.02254 2.05582 R41 3.95530 0.00171 0.00598 0.00000 0.00400 3.95930 R42 3.85647 0.00726 0.02685 0.00000 0.02557 3.88203 R43 3.76784 0.01429 0.05280 0.00000 0.05382 3.82166 R44 3.91090 0.01416 0.03550 0.00000 0.03118 3.94209 R45 3.90053 0.00660 0.02491 0.00000 0.02532 3.92585 R46 3.91704 0.00672 0.02359 0.00000 0.02351 3.94055 R47 3.87324 0.01144 0.03571 0.00000 0.03376 3.90700 R48 3.60207 0.03295 0.12159 0.00000 0.12516 3.72723 R49 2.52453 0.04613 0.12708 0.00000 0.12779 2.65232 R50 2.02982 0.00492 0.01562 0.00000 0.01562 2.04543 R51 2.63245 0.01398 0.04750 0.00000 0.04778 2.68023 R52 2.03053 0.00528 0.01705 0.00000 0.01705 2.04759 R53 2.03380 0.00602 0.02359 0.00000 0.02359 2.05740 R54 2.69432 0.00021 0.01401 0.00000 0.01334 2.70766 R55 2.51375 0.05670 0.15553 0.00000 0.15907 2.67282 R56 2.02750 0.00340 0.01098 0.00000 0.01098 2.03847 R57 2.72752 -0.00689 -0.01415 0.00000 -0.01516 2.71236 R58 2.02870 0.00392 0.01339 0.00000 0.01339 2.04209 R59 2.56760 0.03885 0.11029 0.00000 0.11064 2.67823 R60 2.03003 0.00433 0.01604 0.00000 0.01604 2.04607 R61 2.65369 0.01019 0.04105 0.00000 0.04261 2.69630 R62 2.02728 0.00320 0.01055 0.00000 0.01055 2.03783 R63 2.03456 0.00562 0.02510 0.00000 0.02510 2.05965 A1 1.25285 0.00285 0.00536 0.00000 0.00504 1.25789 A2 1.45806 0.00096 0.00432 0.00000 0.00405 1.46212 A3 1.18569 -0.00005 0.00201 0.00000 0.00152 1.18721 A4 2.88165 0.00752 0.01701 0.00000 0.01646 2.89811 A5 2.51373 -0.00109 -0.00582 0.00000 -0.00558 2.50815 A6 1.89268 0.00167 0.00302 0.00000 0.00337 1.89606 A7 1.74404 0.00028 0.00107 0.00000 0.00124 1.74529 A8 2.20441 -0.00461 -0.01542 0.00000 -0.01529 2.18911 A9 1.23740 0.00822 0.02332 0.00000 0.02293 1.26032 A10 1.46864 -0.00104 -0.00432 0.00000 -0.00474 1.46390 A11 2.66095 0.00087 0.00828 0.00000 0.00895 2.66990 A12 2.04124 0.00209 0.00545 0.00000 0.00590 2.04714 A13 1.84721 -0.00519 -0.01458 0.00000 -0.01346 1.83375 A14 2.17512 -0.00541 -0.01518 0.00000 -0.01518 2.15993 A15 1.26706 -0.00041 -0.00278 0.00000 -0.00293 1.26413 A16 2.14051 -0.00995 -0.02091 0.00000 -0.02019 2.12032 A17 1.88739 -0.00449 -0.01241 0.00000 -0.01202 1.87537 A18 2.18638 -0.00555 -0.01568 0.00000 -0.01552 2.17086 A19 2.78735 0.00444 0.01124 0.00000 0.01137 2.79872 A20 2.74000 -0.00219 -0.00366 0.00000 -0.00412 2.73587 A21 1.83528 -0.00524 -0.01253 0.00000 -0.01215 1.82313 A22 2.10423 -0.00083 -0.00371 0.00000 -0.00353 2.10069 A23 2.76716 -0.00418 -0.01256 0.00000 -0.01251 2.75464 A24 2.78186 -0.00607 -0.01639 0.00000 -0.01656 2.76529 A25 2.11391 -0.00570 -0.01832 0.00000 -0.01825 2.09566 A26 1.93467 0.00192 0.00483 0.00000 0.00472 1.93940 A27 2.57833 0.00059 0.00190 0.00000 0.00189 2.58022 A28 2.80562 0.00695 0.02100 0.00000 0.02085 2.82648 A29 2.13575 -0.00202 -0.00375 0.00000 -0.00397 2.13178 A30 1.73896 -0.00501 -0.01758 0.00000 -0.01707 1.72189 A31 1.17786 0.00102 0.00212 0.00000 0.00158 1.17944 A32 1.18151 0.00503 0.00951 0.00000 0.00928 1.19080 A33 1.17538 0.00366 0.01057 0.00000 0.01066 1.18604 A34 1.16380 0.00900 0.03167 0.00000 0.03114 1.19494 A35 1.16223 0.00896 0.02909 0.00000 0.02892 1.19115 A36 1.75559 0.00440 0.01929 0.00000 0.01781 1.77340 A37 2.00796 0.00792 0.04427 0.00000 0.04048 2.04844 A38 2.00494 0.00824 0.04388 0.00000 0.03999 2.04493 A39 1.63333 -0.00119 -0.00534 0.00000 -0.00452 1.62881 A40 2.47469 -0.01291 -0.05694 0.00000 -0.05772 2.41698 A41 2.08699 0.00427 0.00450 0.00000 0.00514 2.09213 A42 1.87064 0.00964 0.04418 0.00000 0.04430 1.91495 A43 2.12760 -0.00862 -0.02539 0.00000 -0.02713 2.10047 A44 2.70420 -0.01442 -0.06322 0.00000 -0.06352 2.64068 A45 2.02185 0.00308 0.01346 0.00000 0.01200 2.03385 A46 2.08581 0.00284 0.01204 0.00000 0.01072 2.09653 A47 2.10118 0.00017 0.00220 0.00000 0.00113 2.10231 A48 2.66014 -0.01212 -0.05781 0.00000 -0.05673 2.60341 A49 2.14596 -0.01733 -0.05017 0.00000 -0.04932 2.09663 A50 2.00526 0.01827 0.06286 0.00000 0.06104 2.06630 A51 2.02789 0.00580 0.02105 0.00000 0.01920 2.04709 A52 2.68853 -0.01298 -0.06123 0.00000 -0.06122 2.62731 A53 2.07090 0.00025 -0.00388 0.00000 -0.00416 2.06674 A54 2.07899 -0.00144 0.00116 0.00000 -0.00091 2.07808 A55 2.04887 0.00741 0.03077 0.00000 0.02983 2.07871 A56 1.63486 -0.00265 -0.01179 0.00000 -0.01068 1.62418 A57 2.48621 -0.01244 -0.05531 0.00000 -0.05633 2.42989 A58 2.08732 0.00218 0.00072 0.00000 0.00169 2.08901 A59 1.86748 0.01119 0.04996 0.00000 0.04984 1.91732 A60 2.13952 -0.00766 -0.02471 0.00000 -0.02667 2.11285 A61 2.63934 -0.00876 -0.04528 0.00000 -0.04689 2.59244 A62 1.83117 0.00282 0.02657 0.00000 0.02587 1.85704 A63 2.15492 0.00563 0.01778 0.00000 0.01597 2.17089 A64 2.19761 -0.00392 -0.02148 0.00000 -0.02087 2.17674 A65 2.58703 -0.01062 -0.05060 0.00000 -0.05043 2.53660 A66 1.86117 0.01253 0.02454 0.00000 0.02307 1.88424 A67 2.15236 -0.00302 0.00705 0.00000 0.00713 2.15949 A68 2.15135 -0.00154 0.00299 0.00000 0.00102 2.15237 A69 2.61443 -0.01160 -0.05512 0.00000 -0.05484 2.55959 A70 1.90131 -0.00238 -0.00572 0.00000 -0.00595 1.89536 A71 2.13695 0.00222 0.01019 0.00000 0.00887 2.14582 A72 2.13512 0.00593 0.02478 0.00000 0.02408 2.15920 A73 2.61661 -0.00875 -0.04485 0.00000 -0.04629 2.57031 A74 1.82844 0.00605 0.02849 0.00000 0.02956 1.85800 A75 2.14580 0.00949 0.03356 0.00000 0.03205 2.17786 A76 2.20244 -0.00969 -0.03456 0.00000 -0.03669 2.16575 A77 2.53156 -0.00701 -0.03985 0.00000 -0.03812 2.49345 A78 1.99064 -0.01782 -0.06866 0.00000 -0.06816 1.92248 A79 2.05972 0.01937 0.07782 0.00000 0.07369 2.13340 A80 2.07726 0.00957 0.04191 0.00000 0.04046 2.11772 A81 2.00796 0.00791 0.04427 0.00000 0.04048 2.04844 A82 2.00494 0.00822 0.04388 0.00000 0.03999 2.04493 A83 1.75559 0.00443 0.01929 0.00000 0.01781 1.77340 A84 1.63333 -0.00121 -0.00534 0.00000 -0.00452 1.62881 A85 2.08699 0.00420 0.00450 0.00000 0.00514 2.09213 A86 1.87064 0.00966 0.04418 0.00000 0.04430 1.91495 A87 2.47469 -0.01292 -0.05694 0.00000 -0.05772 2.41698 A88 2.12760 -0.00859 -0.02539 0.00000 -0.02713 2.10047 A89 1.63486 -0.00269 -0.01179 0.00000 -0.01068 1.62418 A90 2.08732 0.00212 0.00072 0.00000 0.00169 2.08901 A91 1.86748 0.01122 0.04996 0.00000 0.04984 1.91732 A92 2.48621 -0.01244 -0.05531 0.00000 -0.05633 2.42989 A93 2.13952 -0.00764 -0.02471 0.00000 -0.02667 2.11285 A94 1.18569 -0.00003 0.00201 0.00000 0.00152 1.18721 A95 1.45806 0.00089 0.00432 0.00000 0.00405 1.46212 A96 1.25285 0.00284 0.00536 0.00000 0.00504 1.25789 A97 2.88165 0.00747 0.01701 0.00000 0.01646 2.89811 A98 2.51373 -0.00107 -0.00582 0.00000 -0.00558 2.50815 A99 1.89268 0.00168 0.00302 0.00000 0.00337 1.89606 A100 1.74404 0.00028 0.00107 0.00000 0.00124 1.74529 A101 2.20441 -0.00473 -0.01542 0.00000 -0.01529 2.18911 A102 1.46864 -0.00109 -0.00432 0.00000 -0.00474 1.46390 A103 1.26706 -0.00045 -0.00278 0.00000 -0.00293 1.26413 A104 1.93467 0.00189 0.00483 0.00000 0.00472 1.93940 A105 2.57833 0.00055 0.00190 0.00000 0.00189 2.58022 A106 2.80562 0.00699 0.02100 0.00000 0.02085 2.82648 A107 2.13575 -0.00197 -0.00375 0.00000 -0.00397 2.13178 A108 1.73896 -0.00505 -0.01758 0.00000 -0.01707 1.72189 A109 1.23740 0.00818 0.02332 0.00000 0.02293 1.26032 A110 2.66095 0.00097 0.00828 0.00000 0.00895 2.66990 A111 2.04124 0.00217 0.00545 0.00000 0.00590 2.04714 A112 1.84721 -0.00514 -0.01458 0.00000 -0.01346 1.83375 A113 2.17512 -0.00541 -0.01518 0.00000 -0.01518 2.15993 A114 1.83528 -0.00517 -0.01253 0.00000 -0.01215 1.82313 A115 2.10423 -0.00076 -0.00371 0.00000 -0.00353 2.10069 A116 2.76716 -0.00412 -0.01256 0.00000 -0.01251 2.75464 A117 2.78186 -0.00607 -0.01639 0.00000 -0.01656 2.76529 A118 2.11391 -0.00567 -0.01832 0.00000 -0.01825 2.09566 A119 2.14051 -0.00990 -0.02091 0.00000 -0.02019 2.12032 A120 1.88739 -0.00446 -0.01241 0.00000 -0.01202 1.87537 A121 2.18638 -0.00553 -0.01568 0.00000 -0.01552 2.17086 A122 2.78735 0.00443 0.01124 0.00000 0.01137 2.79872 A123 2.74000 -0.00211 -0.00366 0.00000 -0.00412 2.73587 A124 1.17786 0.00101 0.00212 0.00000 0.00158 1.17944 A125 1.18151 0.00500 0.00951 0.00000 0.00928 1.19080 A126 1.17538 0.00364 0.01057 0.00000 0.01066 1.18604 A127 1.16380 0.00908 0.03167 0.00000 0.03114 1.19494 A128 1.16223 0.00898 0.02909 0.00000 0.02892 1.19115 A129 2.02185 0.00318 0.01346 0.00000 0.01200 2.03385 A130 2.08581 0.00282 0.01204 0.00000 0.01072 2.09653 A131 2.70420 -0.01446 -0.06322 0.00000 -0.06352 2.64068 A132 2.10118 0.00012 0.00220 0.00000 0.00113 2.10231 A133 2.07090 0.00039 -0.00388 0.00000 -0.00416 2.06674 A134 2.04887 0.00731 0.03077 0.00000 0.02983 2.07871 A135 2.68853 -0.01300 -0.06123 0.00000 -0.06122 2.62731 A136 2.07899 -0.00145 0.00116 0.00000 -0.00091 2.07808 A137 2.66014 -0.01213 -0.05781 0.00000 -0.05673 2.60341 A138 2.14596 -0.01748 -0.05017 0.00000 -0.04932 2.09663 A139 2.00526 0.01834 0.06286 0.00000 0.06104 2.06630 A140 2.02789 0.00584 0.02105 0.00000 0.01920 2.04709 A141 2.63934 -0.00878 -0.04528 0.00000 -0.04689 2.59244 A142 1.83117 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0.00959 0.04912 0.00000 0.05247 2.68814 D269 -2.71572 -0.01087 -0.05041 0.00000 -0.05129 -2.76701 D270 -0.02880 -0.00232 -0.00935 0.00000 -0.00770 -0.03650 D271 0.13297 -0.00753 -0.03297 0.00000 -0.03082 0.10215 D272 2.69335 0.01722 0.07524 0.00000 0.07392 2.76727 D273 -2.53439 -0.02333 -0.10196 0.00000 -0.09757 -2.63196 D274 0.02598 0.00142 0.00624 0.00000 0.00718 0.03316 Item Value Threshold Converged? Maximum Force 0.056696 0.000450 NO RMS Force 0.009942 0.000300 NO Maximum Displacement 0.227295 0.001800 NO RMS Displacement 0.038663 0.001200 NO Predicted change in Energy=-1.199555D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.277519 -0.186573 -0.006433 2 6 0 0.683066 0.253393 -0.004535 3 6 0 1.562021 -0.109469 1.158591 4 6 0 2.131156 -1.419981 1.240278 5 6 0 2.461790 -2.036851 0.023688 6 6 0 2.139161 -1.406210 -1.205061 7 6 0 1.548008 -0.130586 -1.167674 8 6 0 4.966938 0.240775 -1.153123 9 6 0 5.341235 -0.414306 0.064980 10 6 0 4.902260 0.403147 1.160066 11 6 0 4.226267 1.533853 0.637418 12 6 0 4.205176 1.372627 -0.780105 13 6 0 -0.683066 -0.253393 0.004535 14 6 0 -1.562021 0.109469 -1.158591 15 6 0 -1.548008 0.130586 1.167674 16 26 0 -3.277519 0.186573 0.006433 17 6 0 -2.131156 1.419981 -1.240278 18 6 0 -2.139161 1.406210 1.205061 19 6 0 -2.461790 2.036851 -0.023688 20 6 0 -4.966938 -0.240775 1.153123 21 6 0 -5.341235 0.414306 -0.064980 22 6 0 -4.902260 -0.403147 -1.160066 23 6 0 -4.226267 -1.533853 -0.637418 24 6 0 -4.205176 -1.372627 0.780105 25 1 0 1.209316 0.392944 2.055527 26 1 0 2.008722 -2.010303 2.139230 27 1 0 2.594586 -3.117368 0.010440 28 1 0 2.024789 -2.014162 -2.094648 29 1 0 1.179679 0.344101 -2.074600 30 1 0 5.494908 0.136482 -2.087998 31 1 0 6.155400 -1.120820 0.140672 32 1 0 5.370399 0.380931 2.136112 33 1 0 4.138872 2.484494 1.138953 34 1 0 4.065755 2.224556 -1.445468 35 1 0 -1.209316 -0.392944 -2.055527 36 1 0 -1.179679 -0.344101 2.074600 37 1 0 -2.008722 2.010303 -2.139230 38 1 0 -2.024789 2.014162 2.094648 39 1 0 -2.594586 3.117368 -0.010440 40 1 0 -5.494908 -0.136482 2.087998 41 1 0 -6.155400 1.120820 -0.140672 42 1 0 -5.370399 -0.380931 -2.136112 43 1 0 -4.138872 -2.484494 -1.138953 44 1 0 -4.065755 -2.224556 1.445468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.631494 0.000000 3 C 2.075129 1.502363 0.000000 4 C 2.095169 2.539037 1.431095 0.000000 5 C 2.022338 2.899978 2.410890 1.403545 0.000000 6 C 2.054284 2.513117 2.757078 2.445391 1.418316 7 C 2.083944 1.499486 2.326404 2.792998 2.426558 8 C 2.086063 4.435197 4.130394 4.065481 3.584443 9 C 2.077471 4.706293 3.946058 3.563329 3.305384 10 C 2.085251 4.379534 3.379345 3.318019 3.633296 11 C 2.067495 3.821774 3.173380 3.671249 4.029885 12 C 1.972364 3.776169 3.597418 4.022706 3.912802 13 C 3.961164 1.457131 2.528433 3.287527 3.615412 14 C 4.983599 2.528433 3.895755 4.661904 4.711213 15 C 4.976428 2.523262 3.119293 3.993217 4.699465 16 Fe 6.565664 3.961164 4.983599 5.775566 6.154964 17 C 5.775566 3.287527 4.661904 5.690857 5.885784 18 C 5.774521 3.279798 3.999773 5.120957 5.866775 19 C 6.154964 3.615412 4.711213 5.885784 6.390534 20 C 8.325778 5.788516 6.530281 7.195906 7.725769 21 C 8.639873 6.026753 7.030392 7.804162 8.179439 22 C 8.263569 5.741268 6.873816 7.500970 7.635410 23 C 7.649844 5.262732 6.225657 6.629898 6.739449 24 C 7.616830 5.210999 5.916027 6.353196 6.742536 25 H 2.977413 2.130791 1.086882 2.191145 3.406019 26 H 3.088642 3.387833 2.185032 1.082397 2.163676 27 H 3.009358 3.875069 3.381109 2.146716 1.088727 28 H 3.044677 3.363124 3.798102 3.389115 2.163060 29 H 2.993303 2.130732 3.287162 3.873721 3.422799 30 H 3.058446 5.244837 5.105726 4.981449 4.287470 31 H 3.029299 5.644110 4.812288 4.182483 3.807302 32 H 3.048394 5.154583 3.962295 3.812938 4.332207 33 H 3.031243 4.269423 3.656390 4.391596 4.949644 34 H 2.916451 4.171853 4.300871 4.923268 4.784425 35 H 4.936908 2.864512 4.253377 4.803737 4.527977 36 H 4.921598 2.854754 2.900179 3.579838 4.509095 37 H 6.108964 3.858676 5.302760 6.350317 6.406493 38 H 6.113285 3.852189 4.272144 5.458496 6.389756 39 H 6.737779 4.352630 5.390407 6.669668 7.220393 40 H 9.019126 6.534376 7.117919 7.779644 8.436932 41 H 9.524036 6.894605 7.922138 8.776657 9.178990 42 H 8.908412 6.449064 7.680313 8.291741 8.291561 43 H 7.846395 5.659860 6.589358 6.790227 6.717206 44 H 7.757904 5.549239 6.018950 6.252292 6.683228 6 7 8 9 10 6 C 0.000000 7 C 1.406440 0.000000 8 C 3.272855 3.439070 0.000000 9 C 3.584712 3.998562 1.432831 0.000000 10 C 4.062304 4.117554 2.319782 1.435319 0.000000 11 C 4.049039 3.633427 2.329524 2.316498 1.417259 12 C 3.488688 3.077401 1.414395 2.279896 2.278175 13 C 3.279798 2.523262 5.788516 6.026753 5.741268 14 C 3.999773 3.119293 6.530281 7.030392 6.873816 15 C 4.646163 3.886822 6.916846 6.998179 6.456029 16 Fe 5.774521 4.976428 8.325778 8.639873 8.263569 17 C 5.120957 3.993217 7.195906 7.804162 7.500970 18 C 5.658836 4.646163 7.577328 7.782697 7.112648 19 C 5.866775 4.699465 7.725769 8.179439 7.635410 20 C 7.577328 6.916846 10.209434 10.366899 9.890185 21 C 7.782697 6.998179 10.366899 10.715347 10.316494 22 C 7.112648 6.456029 9.890185 10.316494 10.107509 23 C 6.391962 5.965952 9.377115 9.658356 9.503311 24 C 6.647753 6.199648 9.511472 9.621005 9.286718 25 H 3.838359 3.282959 4.943512 4.656897 3.799973 26 H 3.400916 3.831607 4.965680 4.237377 3.893079 27 H 2.147770 3.377002 4.273061 3.854036 4.363602 28 H 1.083537 2.152779 3.824585 4.268764 4.971557 29 H 2.177221 1.087892 3.899119 4.740415 4.931953 30 H 3.797436 4.061569 1.078713 2.227622 3.312440 31 H 4.245306 4.890847 2.222676 1.080627 2.220810 32 H 4.979781 5.078122 3.316850 2.218748 1.082735 33 H 4.962945 4.344163 3.312639 3.316946 2.217027 34 H 4.117284 3.458745 2.198405 3.297256 3.287260 35 H 3.600318 2.908599 6.273917 6.885254 6.951629 36 H 4.785284 4.242429 6.967149 6.823915 6.195541 37 H 5.454371 4.263527 7.263847 8.047307 7.824959 38 H 6.318663 5.292218 7.910573 8.017189 7.173063 39 H 6.655692 5.389757 8.170505 8.686522 8.058522 40 H 8.410437 7.759002 10.958897 11.026867 10.452434 41 H 8.736048 7.871674 11.202943 11.600496 11.157007 42 H 7.636199 6.990344 10.402563 10.935494 10.816982 43 H 6.370303 6.154861 9.504897 9.777912 9.765553 44 H 6.796762 6.536633 9.717000 9.678545 9.349416 11 12 13 14 15 11 C 0.000000 12 C 1.426818 0.000000 13 C 5.262732 5.210999 0.000000 14 C 6.225657 5.916027 1.502363 0.000000 15 C 5.965952 6.199648 1.499486 2.326404 0.000000 16 Fe 7.649844 7.616830 2.631494 2.075129 2.083944 17 C 6.629898 6.353196 2.539037 1.431095 2.792998 18 C 6.391962 6.647753 2.513117 2.757078 1.406440 19 C 6.739449 6.742536 2.899978 2.410890 2.426558 20 C 9.377115 9.511472 4.435197 4.130394 3.439070 21 C 9.658356 9.621005 4.706293 3.946058 3.998562 22 C 9.503311 9.286718 4.379534 3.379345 4.117554 23 C 9.081925 8.919485 3.821774 3.173380 3.633427 24 C 8.919485 8.983579 3.776169 3.597418 3.077401 25 H 3.523451 4.239784 2.864512 4.253377 2.908599 26 H 4.442295 4.979070 3.858676 5.302760 4.263527 27 H 4.968837 4.835185 4.352630 5.390407 5.389757 28 H 4.989900 4.237033 3.852189 4.272144 5.292218 29 H 4.248794 3.447784 2.854754 2.900179 4.242429 30 H 3.315116 2.214058 6.534376 7.117919 7.759002 31 H 3.318975 3.296738 6.894605 7.922138 7.871674 32 H 2.210057 3.293255 6.449064 7.680313 6.990344 33 H 1.078375 2.218880 5.659860 6.589358 6.154861 34 H 2.200284 1.089922 5.549239 6.018950 6.536633 35 H 6.364751 5.836151 2.130791 1.086882 3.282959 36 H 5.900547 6.331915 2.130732 3.287162 1.087892 37 H 6.841920 6.392682 3.387833 2.185032 3.831607 38 H 6.436608 6.891171 3.363124 3.798102 2.152779 39 H 7.032160 7.062101 3.875069 3.381109 3.377002 40 H 9.969727 10.227172 5.244837 5.105726 4.061569 41 H 10.418974 10.383343 5.644110 4.812288 4.890847 42 H 10.171277 9.828802 5.154583 3.962295 5.078122 43 H 9.448712 9.199418 4.269423 3.656390 4.344163 44 H 9.139816 9.289844 4.171853 4.300871 3.458745 16 17 18 19 20 16 Fe 0.000000 17 C 2.095169 0.000000 18 C 2.054284 2.445391 0.000000 19 C 2.022338 1.403545 1.418316 0.000000 20 C 2.086063 4.065481 3.272855 3.584443 0.000000 21 C 2.077471 3.563329 3.584712 3.305384 1.432831 22 C 2.085251 3.318019 4.062304 3.633296 2.319782 23 C 2.067495 3.671249 4.049039 4.029885 2.329524 24 C 1.972364 4.022706 3.488688 3.912802 1.414395 25 H 4.936908 4.803737 3.600318 4.527977 6.273917 26 H 6.108964 6.350317 5.454371 6.406493 7.263847 27 H 6.737779 6.669668 6.655692 7.220393 8.170505 28 H 6.113285 5.458496 6.318663 6.389756 7.910573 29 H 4.921598 3.579838 4.785284 4.509095 6.967149 30 H 9.019126 7.779644 8.410437 8.436932 10.958897 31 H 9.524036 8.776657 8.736048 9.178990 11.202943 32 H 8.908412 8.291741 7.636199 8.291561 10.402563 33 H 7.846395 6.790227 6.370303 6.717206 9.504897 34 H 7.757904 6.252292 6.796762 6.683228 9.717000 35 H 2.977413 2.191145 3.838359 3.406019 4.943512 36 H 2.993303 3.873721 2.177221 3.422799 3.899119 37 H 3.088642 1.082397 3.400916 2.163676 4.965680 38 H 3.044677 3.389115 1.083537 2.163060 3.824585 39 H 3.009358 2.146716 2.147770 1.088727 4.273061 40 H 3.058446 4.981449 3.797436 4.287470 1.078713 41 H 3.029299 4.182483 4.245306 3.807302 2.222676 42 H 3.048394 3.812938 4.979781 4.332207 3.316850 43 H 3.031243 4.391596 4.962945 4.949644 3.312639 44 H 2.916451 4.923268 4.117284 4.784425 2.198405 21 22 23 24 25 21 C 0.000000 22 C 1.435319 0.000000 23 C 2.316498 1.417259 0.000000 24 C 2.279896 2.278175 1.426818 0.000000 25 H 6.885254 6.951629 6.364751 5.836151 0.000000 26 H 8.047307 7.824959 6.841920 6.392682 2.534098 27 H 8.686522 8.058522 7.032160 7.062101 4.292277 28 H 8.017189 7.173063 6.436608 6.891171 4.866529 29 H 6.823915 6.195541 5.900547 6.331915 4.130522 30 H 11.026867 10.452434 9.969727 10.227172 5.966647 31 H 11.600496 11.157007 10.418974 10.383343 5.515605 32 H 10.935494 10.816982 10.171277 9.828802 4.161881 33 H 9.777912 9.765553 9.448712 9.199418 3.714430 34 H 9.678545 9.349416 9.139816 9.289844 4.875553 35 H 4.656897 3.799973 3.523451 4.239784 4.834062 36 H 4.740415 4.931953 4.248794 3.447784 2.500179 37 H 4.237377 3.893079 4.442295 4.979070 5.528798 38 H 4.268764 4.971557 4.989900 4.237033 3.617916 39 H 3.854036 4.363602 4.968837 4.835185 5.114721 40 H 2.227622 3.312440 3.315116 2.214058 6.725174 41 H 1.080627 2.220810 3.318975 3.296738 7.719593 42 H 2.218748 1.082735 2.210057 3.293255 7.839730 43 H 3.316946 2.217027 1.078375 2.218880 6.862031 44 H 3.297256 3.287260 2.200284 1.089922 5.920292 26 27 28 29 30 26 H 0.000000 27 H 2.469935 0.000000 28 H 4.233910 2.443998 0.000000 29 H 4.897642 4.281486 2.505199 0.000000 30 H 5.884865 4.837649 4.082529 4.320242 0.000000 31 H 4.688320 4.084428 4.780864 5.640144 2.642731 32 H 4.125394 4.945878 5.901602 5.940841 4.233010 33 H 5.073587 5.919393 5.929876 4.864671 4.214880 34 H 5.917388 5.728888 4.749075 3.501622 2.610628 35 H 5.528798 5.114721 3.617916 2.500179 6.725174 36 H 3.598097 5.118284 5.517277 4.822452 7.880882 37 H 7.114096 7.218347 5.698028 3.598097 7.734229 38 H 5.698028 7.212153 7.083550 5.517277 8.807160 39 H 7.218347 8.111712 7.212153 5.118284 8.868024 40 H 7.734229 8.868024 8.807160 7.880882 11.759657 41 H 9.036303 9.723545 8.975613 7.625401 11.852876 42 H 8.682444 8.691189 7.573505 6.590370 10.877726 43 H 6.983141 6.860109 6.255021 6.096177 10.028954 44 H 6.117719 6.871431 7.047796 6.819345 10.462609 31 32 33 34 35 31 H 0.000000 32 H 2.617874 0.000000 33 H 4.249851 2.633621 0.000000 34 H 4.251352 4.234238 2.598490 0.000000 35 H 7.719593 7.839730 6.862031 5.920292 0.000000 36 H 7.625401 6.590370 6.096177 6.819345 4.130522 37 H 9.036303 8.682444 6.983141 6.117719 2.534098 38 H 8.975613 7.573505 6.255021 7.047796 4.866529 39 H 9.723545 8.691189 6.860109 6.871431 4.292277 40 H 11.852876 10.877726 10.028954 10.462609 5.966647 41 H 12.516384 11.771797 10.462747 10.363047 5.515605 42 H 11.771797 11.584346 10.457674 9.813591 4.161881 43 H 10.462747 10.457674 9.919715 9.464936 3.714430 44 H 10.363047 9.813591 9.464936 9.709459 4.875553 36 37 38 39 40 36 H 0.000000 37 H 4.897642 0.000000 38 H 2.505199 4.233910 0.000000 39 H 4.281486 2.469935 2.443998 0.000000 40 H 4.320242 5.884865 4.082529 4.837649 0.000000 41 H 5.640144 4.688320 4.780864 4.084428 2.642731 42 H 5.940841 4.125394 5.901602 4.945878 4.233010 43 H 4.864671 5.073587 5.929876 5.919393 4.214880 44 H 3.501622 5.917388 4.749075 5.728888 2.610628 41 42 43 44 41 H 0.000000 42 H 2.617874 0.000000 43 H 4.249851 2.633621 0.000000 44 H 4.251352 4.234238 2.598490 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.277519 -0.186573 -0.006433 2 6 0 0.683066 0.253393 -0.004535 3 6 0 1.562021 -0.109469 1.158591 4 6 0 2.131156 -1.419981 1.240278 5 6 0 2.461790 -2.036851 0.023688 6 6 0 2.139161 -1.406210 -1.205061 7 6 0 1.548008 -0.130586 -1.167674 8 6 0 4.966938 0.240775 -1.153123 9 6 0 5.341235 -0.414306 0.064980 10 6 0 4.902260 0.403147 1.160066 11 6 0 4.226267 1.533853 0.637418 12 6 0 4.205176 1.372627 -0.780105 13 6 0 -0.683066 -0.253393 0.004535 14 6 0 -1.562021 0.109469 -1.158591 15 6 0 -1.548008 0.130586 1.167674 16 26 0 -3.277519 0.186573 0.006433 17 6 0 -2.131156 1.419981 -1.240278 18 6 0 -2.139161 1.406210 1.205061 19 6 0 -2.461790 2.036851 -0.023688 20 6 0 -4.966938 -0.240775 1.153123 21 6 0 -5.341235 0.414306 -0.064980 22 6 0 -4.902260 -0.403147 -1.160066 23 6 0 -4.226267 -1.533853 -0.637418 24 6 0 -4.205176 -1.372627 0.780105 25 1 0 1.209316 0.392944 2.055527 26 1 0 2.008722 -2.010303 2.139230 27 1 0 2.594586 -3.117368 0.010440 28 1 0 2.024789 -2.014162 -2.094648 29 1 0 1.179679 0.344101 -2.074600 30 1 0 5.494908 0.136482 -2.087998 31 1 0 6.155400 -1.120820 0.140672 32 1 0 5.370399 0.380931 2.136112 33 1 0 4.138872 2.484494 1.138953 34 1 0 4.065755 2.224556 -1.445468 35 1 0 -1.209316 -0.392944 -2.055527 36 1 0 -1.179679 -0.344101 2.074600 37 1 0 -2.008722 2.010303 -2.139230 38 1 0 -2.024789 2.014162 2.094648 39 1 0 -2.594586 3.117368 -0.010440 40 1 0 -5.494908 -0.136482 2.087998 41 1 0 -6.155400 1.120820 -0.140672 42 1 0 -5.370399 -0.380931 -2.136112 43 1 0 -4.138872 -2.484494 -1.138953 44 1 0 -4.065755 -2.224556 1.445468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7659802 0.1013913 0.0996168 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2931.5267145808 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2931.4825840553 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66492 LenP2D= 140350. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 4.02D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000173 0.000478 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.64508177 A.U. after 18 cycles NFock= 18 Conv=0.67D-08 -V/T= 2.0026 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66492 LenP2D= 140350. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.007645831 -0.010732312 0.011177386 2 6 -0.002810012 -0.111675462 0.001688612 3 6 -0.017970759 0.008199035 0.000705760 4 6 -0.030266321 0.022121661 -0.014800947 5 6 -0.031684279 -0.024908812 -0.005562711 6 6 -0.027022246 0.000605216 0.011135098 7 6 -0.022630665 0.020142557 0.002691194 8 6 0.012662301 -0.000344274 0.025541436 9 6 0.011170577 0.027977608 -0.004071826 10 6 0.018799638 0.004058678 -0.011845150 11 6 0.019184176 -0.007136149 -0.013626813 12 6 0.025052015 0.040049979 -0.007481548 13 6 0.002810012 0.111675462 -0.001688612 14 6 0.017970759 -0.008199035 -0.000705760 15 6 0.022630665 -0.020142557 -0.002691194 16 26 -0.007645831 0.010732312 -0.011177386 17 6 0.030266321 -0.022121661 0.014800947 18 6 0.027022246 -0.000605216 -0.011135098 19 6 0.031684279 0.024908812 0.005562711 20 6 -0.012662301 0.000344274 -0.025541436 21 6 -0.011170577 -0.027977608 0.004071826 22 6 -0.018799638 -0.004058678 0.011845150 23 6 -0.019184176 0.007136149 0.013626813 24 6 -0.025052015 -0.040049979 0.007481548 25 1 0.016558479 -0.002975836 0.007596392 26 1 0.023264762 0.006239591 0.006386203 27 1 0.017338892 0.007030416 0.000569991 28 1 0.024011688 0.006151380 -0.005980589 29 1 0.017124402 -0.003452570 -0.007322753 30 1 -0.014911568 -0.012027154 -0.006225703 31 1 -0.011934021 -0.011488112 0.000711807 32 1 -0.015236764 -0.010162938 0.004058852 33 1 -0.018665198 -0.004691328 0.004015301 34 1 -0.014600905 -0.010386384 0.001076994 35 1 -0.016558479 0.002975836 -0.007596392 36 1 -0.017124402 0.003452570 0.007322753 37 1 -0.023264762 -0.006239591 -0.006386203 38 1 -0.024011688 -0.006151380 0.005980589 39 1 -0.017338892 -0.007030416 -0.000569991 40 1 0.014911568 0.012027154 0.006225703 41 1 0.011934021 0.011488112 -0.000711807 42 1 0.015236764 0.010162938 -0.004058852 43 1 0.018665198 0.004691328 -0.004015301 44 1 0.014600905 0.010386384 -0.001076994 ------------------------------------------------------------------- Cartesian Forces: Max 0.111675462 RMS 0.020387381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037438979 RMS 0.005386611 Search for a local minimum. Step number 3 out of a maximum of 264 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. Linear search step of 0.623 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.03901. Iteration 1 RMS(Cart)= 0.04028856 RMS(Int)= 0.00210232 Iteration 2 RMS(Cart)= 0.00194826 RMS(Int)= 0.00150651 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00150651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150651 ClnCor: largest displacement from symmetrization is 2.16D-04 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92143 -0.00133 -0.02369 0.00000 -0.02301 3.89841 R2 3.95930 -0.00337 0.00415 0.00000 0.00143 3.96073 R3 3.82166 0.00478 0.05592 0.00000 0.05730 3.87896 R4 3.88203 0.00130 0.02656 0.00000 0.02484 3.90688 R5 3.93808 -0.00064 -0.02144 0.00000 -0.02187 3.91621 R6 3.94209 -0.00087 0.03240 0.00000 0.02670 3.96879 R7 3.92585 -0.00233 0.02631 0.00000 0.02711 3.95297 R8 3.94055 -0.00295 0.02443 0.00000 0.02455 3.96510 R9 3.90700 -0.00102 0.03508 0.00000 0.03218 3.93918 R10 3.72723 0.01123 0.13004 0.00000 0.13427 3.86150 R11 2.83905 -0.00357 -0.04472 0.00000 -0.04314 2.79592 R12 2.83362 -0.00276 -0.02467 0.00000 -0.02297 2.81064 R13 2.75358 -0.03744 -0.11684 0.00000 -0.11684 2.63674 R14 2.70438 -0.01402 -0.11079 0.00000 -0.11174 2.59264 R15 2.05391 -0.00048 0.02210 0.00000 0.02210 2.07601 R16 2.65232 0.00495 0.13277 0.00000 0.13358 2.78589 R17 2.04543 -0.00073 0.01623 0.00000 0.01623 2.06166 R18 2.68023 0.00007 0.04965 0.00000 0.04998 2.73021 R19 2.05740 -0.00487 0.02451 0.00000 0.02451 2.08191 R20 2.65779 -0.00358 -0.03200 0.00000 -0.03153 2.62626 R21 2.04759 -0.00107 0.01772 0.00000 0.01772 2.06531 R22 2.05582 -0.00120 0.02342 0.00000 0.02342 2.07924 R23 2.70766 -0.00727 0.01386 0.00000 0.01301 2.72067 R24 2.67282 0.00491 0.16527 0.00000 0.16984 2.84266 R25 2.03847 -0.00074 0.01141 0.00000 0.01141 2.04988 R26 2.71236 -0.00661 -0.01575 0.00000 -0.01712 2.69524 R27 2.04209 -0.00143 0.01391 0.00000 0.01391 2.05600 R28 2.67823 0.00102 0.11495 0.00000 0.11539 2.79362 R29 2.04607 -0.00272 0.01667 0.00000 0.01667 2.06274 R30 2.69630 -0.00318 0.04427 0.00000 0.04642 2.74272 R31 2.03783 -0.00076 0.01096 0.00000 0.01096 2.04880 R32 2.05965 -0.00691 0.02608 0.00000 0.02608 2.08573 R33 2.83905 -0.00357 -0.04472 0.00000 -0.04314 2.79592 R34 2.83362 -0.00275 -0.02467 0.00000 -0.02297 2.81064 R35 3.92143 -0.00132 -0.02369 0.00000 -0.02301 3.89841 R36 2.70438 -0.01405 -0.11079 0.00000 -0.11174 2.59264 R37 2.05391 -0.00048 0.02210 0.00000 0.02210 2.07601 R38 3.93808 -0.00063 -0.02144 0.00000 -0.02187 3.91621 R39 2.65779 -0.00364 -0.03200 0.00000 -0.03153 2.62626 R40 2.05582 -0.00120 0.02342 0.00000 0.02342 2.07924 R41 3.95930 -0.00337 0.00415 0.00000 0.00143 3.96073 R42 3.88203 0.00130 0.02656 0.00000 0.02484 3.90688 R43 3.82166 0.00479 0.05592 0.00000 0.05730 3.87896 R44 3.94209 -0.00089 0.03240 0.00000 0.02670 3.96879 R45 3.92585 -0.00232 0.02631 0.00000 0.02711 3.95297 R46 3.94055 -0.00294 0.02443 0.00000 0.02455 3.96510 R47 3.90700 -0.00102 0.03508 0.00000 0.03218 3.93918 R48 3.72723 0.01123 0.13004 0.00000 0.13427 3.86150 R49 2.65232 0.00495 0.13277 0.00000 0.13358 2.78589 R50 2.04543 -0.00073 0.01623 0.00000 0.01623 2.06166 R51 2.68023 0.00008 0.04965 0.00000 0.04998 2.73021 R52 2.04759 -0.00107 0.01772 0.00000 0.01772 2.06531 R53 2.05740 -0.00487 0.02451 0.00000 0.02451 2.08191 R54 2.70766 -0.00727 0.01386 0.00000 0.01301 2.72067 R55 2.67282 0.00496 0.16527 0.00000 0.16984 2.84266 R56 2.03847 -0.00074 0.01141 0.00000 0.01141 2.04988 R57 2.71236 -0.00661 -0.01575 0.00000 -0.01712 2.69524 R58 2.04209 -0.00143 0.01391 0.00000 0.01391 2.05600 R59 2.67823 0.00101 0.11495 0.00000 0.11539 2.79362 R60 2.04607 -0.00272 0.01667 0.00000 0.01667 2.06274 R61 2.69630 -0.00320 0.04427 0.00000 0.04642 2.74272 R62 2.03783 -0.00076 0.01096 0.00000 0.01096 2.04880 R63 2.05965 -0.00691 0.02608 0.00000 0.02608 2.08573 A1 1.25789 -0.00174 0.00524 0.00000 0.00477 1.26266 A2 1.46212 -0.00174 0.00421 0.00000 0.00380 1.46592 A3 1.18721 -0.00133 0.00158 0.00000 0.00091 1.18812 A4 2.89811 0.00106 0.01710 0.00000 0.01638 2.91449 A5 2.50815 0.00104 -0.00579 0.00000 -0.00547 2.50268 A6 1.89606 0.00187 0.00350 0.00000 0.00401 1.90007 A7 1.74529 0.00236 0.00129 0.00000 0.00161 1.74689 A8 2.18911 0.00047 -0.01589 0.00000 -0.01562 2.17349 A9 1.26032 -0.00010 0.02382 0.00000 0.02318 1.28350 A10 1.46390 -0.00247 -0.00493 0.00000 -0.00557 1.45832 A11 2.66990 0.00216 0.00930 0.00000 0.01022 2.68011 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2.15222 D214 0.67059 -0.00015 -0.00282 0.00000 -0.00326 0.66733 D215 -1.43016 -0.00135 -0.01619 0.00000 -0.01678 -1.44694 D216 -0.04938 0.00068 0.01037 0.00000 0.01006 -0.03932 D217 -0.75679 0.00075 0.00432 0.00000 0.00416 -0.75264 D218 -2.80967 0.00136 0.01984 0.00000 0.01932 -2.79035 D219 2.71922 0.00013 -0.00649 0.00000 -0.00713 2.71209 D220 -1.40632 0.00063 0.01883 0.00000 0.01821 -1.38811 D221 1.52322 -0.00013 -0.01490 0.00000 -0.01498 1.50824 D222 -0.68480 -0.00165 -0.02002 0.00000 -0.02008 -0.70488 D223 0.78968 0.00042 0.01125 0.00000 0.01102 0.80070 D224 0.04712 0.00029 0.01002 0.00000 0.00967 0.05678 D225 -2.73993 -0.00060 -0.00485 0.00000 -0.00518 -2.74511 D226 2.76453 0.00085 0.00461 0.00000 0.00448 2.76902 D227 -0.64940 0.00098 0.00417 0.00000 0.00439 -0.64501 D228 -1.97803 0.00018 -0.00263 0.00000 -0.00233 -1.98036 D229 0.08121 -0.00230 -0.02816 0.00000 -0.02813 0.05308 D230 1.47323 0.00001 0.00401 0.00000 0.00449 1.47772 D231 0.75779 0.00009 0.00933 0.00000 0.00904 0.76683 D232 2.74257 0.00006 -0.01320 0.00000 -0.01220 2.73037 D233 -2.77183 0.00106 0.01843 0.00000 0.01736 -2.75448 D234 0.31133 -0.00025 0.00374 0.00000 0.00355 0.31488 D235 -0.91463 -0.00007 0.00092 0.00000 0.00135 -0.91328 D236 0.92784 -0.00275 -0.02355 0.00000 -0.02337 0.90447 D237 -1.40642 -0.00124 -0.00208 0.00000 -0.00121 -1.40763 D238 1.43109 0.00009 0.01050 0.00000 0.00977 1.44086 D239 -2.69420 -0.00104 -0.01163 0.00000 -0.01076 -2.70496 D240 2.82900 0.00026 -0.00636 0.00000 -0.00595 2.82306 D241 1.02783 -0.00149 -0.01866 0.00000 -0.01882 1.00901 D242 -0.17870 -0.00082 -0.00958 0.00000 -0.00995 -0.18864 D243 -0.80401 -0.00010 0.00545 0.00000 0.00397 -0.80004 D244 -1.31689 0.00116 0.03902 0.00000 0.03673 -1.28017 D245 -2.78567 -0.00071 -0.00904 0.00000 -0.00944 -2.79511 D246 2.73746 0.00048 0.01137 0.00000 0.00987 2.74733 D247 0.08082 -0.00400 -0.01661 0.00000 -0.01637 0.06445 D248 2.81020 0.01097 0.06790 0.00000 0.06921 2.87941 D249 -2.72522 -0.01597 -0.09039 0.00000 -0.08936 -2.81458 D250 0.00416 -0.00100 -0.00588 0.00000 -0.00377 0.00038 D251 -0.05527 0.00375 0.02024 0.00000 0.01944 -0.03584 D252 -2.78906 -0.01217 -0.07494 0.00000 -0.07373 -2.86279 D253 2.71918 0.01731 0.09660 0.00000 0.09437 2.81355 D254 -0.01461 0.00139 0.00142 0.00000 0.00121 -0.01341 D255 0.09156 -0.00400 -0.02077 0.00000 -0.02137 0.07019 D256 2.80751 0.00808 0.04789 0.00000 0.04905 2.85656 D257 -2.64931 -0.01160 -0.06389 0.00000 -0.06721 -2.71652 D258 0.06664 0.00048 0.00476 0.00000 0.00321 0.06984 D259 -0.12055 0.00546 0.03449 0.00000 0.03232 -0.08824 D260 -2.78063 -0.00882 -0.06264 0.00000 -0.06378 -2.84441 D261 2.61861 0.01440 0.09064 0.00000 0.08709 2.70570 D262 -0.04147 0.00011 -0.00649 0.00000 -0.00901 -0.05048 D263 -0.03058 0.00148 0.00526 0.00000 0.00587 -0.02471 D264 2.69793 0.01201 0.07243 0.00000 0.07417 2.77210 D265 -2.74867 -0.01060 -0.06524 0.00000 -0.06637 -2.81504 D266 -0.02015 -0.00006 0.00193 0.00000 0.00193 -0.01822 D267 -0.04237 0.00146 0.00923 0.00000 0.01016 -0.03221 D268 2.68814 0.00989 0.05452 0.00000 0.05900 2.74713 D269 -2.76701 -0.00915 -0.05329 0.00000 -0.05468 -2.82169 D270 -0.03650 -0.00072 -0.00800 0.00000 -0.00584 -0.04235 D271 0.10215 -0.00458 -0.03203 0.00000 -0.02915 0.07300 D272 2.76727 0.01038 0.07681 0.00000 0.07481 2.84208 D273 -2.63196 -0.01509 -0.10137 0.00000 -0.09523 -2.72719 D274 0.03316 -0.00012 0.00746 0.00000 0.00872 0.04189 Item Value Threshold Converged? Maximum Force 0.037439 0.000450 NO RMS Force 0.005387 0.000300 NO Maximum Displacement 0.241026 0.001800 NO RMS Displacement 0.040712 0.001200 NO Predicted change in Energy=-3.257402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.242613 -0.195010 -0.007293 2 6 0 0.669146 0.197350 -0.004011 3 6 0 1.534430 -0.139020 1.148016 4 6 0 2.079516 -1.393113 1.259460 5 6 0 2.438933 -2.083736 0.007575 6 6 0 2.112493 -1.418122 -1.232485 7 6 0 1.525157 -0.160301 -1.166541 8 6 0 4.950727 0.222123 -1.155837 9 6 0 5.320297 -0.422575 0.077275 10 6 0 4.879957 0.375239 1.174458 11 6 0 4.174317 1.556210 0.633333 12 6 0 4.149893 1.448721 -0.813860 13 6 0 -0.669146 -0.197350 0.004011 14 6 0 -1.534430 0.139020 -1.148016 15 6 0 -1.525157 0.160301 1.166541 16 26 0 -3.242613 0.195010 0.007293 17 6 0 -2.079516 1.393113 -1.259460 18 6 0 -2.112493 1.418122 1.232485 19 6 0 -2.438933 2.083736 -0.007575 20 6 0 -4.950727 -0.222123 1.155837 21 6 0 -5.320297 0.422575 -0.077275 22 6 0 -4.879957 -0.375239 -1.174458 23 6 0 -4.174317 -1.556210 -0.633333 24 6 0 -4.149893 -1.448721 0.813860 25 1 0 1.233467 0.386915 2.064358 26 1 0 2.013415 -1.947112 2.196990 27 1 0 2.649299 -3.164809 -0.020143 28 1 0 2.072091 -2.006865 -2.152381 29 1 0 1.211145 0.337076 -2.096401 30 1 0 5.445503 0.076327 -2.110101 31 1 0 6.101752 -1.174718 0.162879 32 1 0 5.304280 0.303277 2.177586 33 1 0 4.019808 2.503308 1.137881 34 1 0 3.938210 2.298309 -1.485867 35 1 0 -1.233467 -0.386915 -2.064358 36 1 0 -1.211145 -0.337076 2.096401 37 1 0 -2.013415 1.947112 -2.196990 38 1 0 -2.072091 2.006865 2.152381 39 1 0 -2.649299 3.164809 0.020143 40 1 0 -5.445503 -0.076327 2.110101 41 1 0 -6.101752 1.174718 -0.162879 42 1 0 -5.304280 -0.303277 -2.177586 43 1 0 -4.019808 -2.503308 -1.137881 44 1 0 -3.938210 -2.298309 1.485867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.603208 0.000000 3 C 2.062951 1.479536 0.000000 4 C 2.095926 2.472868 1.371965 0.000000 5 C 2.052659 2.887151 2.429127 1.474232 0.000000 6 C 2.067431 2.490412 2.763520 2.492288 1.444767 7 C 2.072370 1.487329 2.314673 2.777161 2.431695 8 C 2.100192 4.433876 4.136333 4.084911 3.602724 9 C 2.091819 4.692987 3.944576 3.583597 3.326646 10 C 2.098240 4.376227 3.384924 3.313119 3.656059 11 C 2.084525 3.812996 3.179262 3.671339 4.080728 12 C 2.043418 3.786474 3.634629 4.081805 4.010036 13 C 3.911776 1.395305 2.483525 3.249791 3.635742 14 C 4.922699 2.483525 3.842781 4.604778 4.697196 15 C 4.922984 2.487273 3.074249 3.926245 4.700310 16 Fe 6.496960 3.911776 4.922699 5.693428 6.121491 17 C 5.693428 3.249791 4.604778 5.604067 5.840397 18 C 5.728561 3.279744 3.966342 5.047446 5.871874 19 C 6.121491 3.635742 4.697196 5.840397 6.415734 20 C 8.275532 5.753622 6.485694 7.127852 7.706568 21 C 8.585438 5.994123 6.985986 7.735685 8.154413 22 C 8.207978 5.700030 6.825982 7.442734 7.608043 23 C 7.566747 5.189427 6.145846 6.536031 6.665143 24 C 7.542893 5.157673 5.842816 6.245573 6.668281 25 H 2.943985 2.152334 1.098576 2.128887 3.433311 26 H 3.072402 3.354130 2.144522 1.090985 2.234563 27 H 3.028513 3.901972 3.429713 2.258527 1.101699 28 H 3.042095 3.382649 3.830215 3.466613 2.192234 29 H 2.962154 2.165961 3.295061 3.874200 3.434314 30 H 3.057474 5.221480 5.094918 4.984281 4.264960 31 H 3.027121 5.605679 4.785770 4.174753 3.777125 32 H 3.045071 5.123969 3.932863 3.757631 4.314742 33 H 3.032553 4.224724 3.627548 4.354493 4.981740 34 H 2.981053 4.158931 4.319267 4.961669 4.866263 35 H 4.929872 2.864669 4.247593 4.799589 4.545176 36 H 4.927644 2.869292 2.911501 3.555859 4.553800 37 H 6.083527 3.881618 5.303604 6.313180 6.397754 38 H 6.144797 3.929217 4.315155 5.439945 6.456203 39 H 6.782608 4.451794 5.448942 6.683731 7.310095 40 H 8.943199 6.475592 7.046204 7.686574 8.403252 41 H 9.445503 6.842919 7.858474 8.691948 9.142750 42 H 8.818802 6.376274 7.606218 8.217145 8.240286 43 H 7.703845 5.528607 6.454823 6.646919 6.572933 44 H 7.630047 5.447548 5.892916 6.089637 6.549759 6 7 8 9 10 6 C 0.000000 7 C 1.389758 0.000000 8 C 3.279001 3.446866 0.000000 9 C 3.605078 4.002368 1.439716 0.000000 10 C 4.082692 4.125743 2.336392 1.426260 0.000000 11 C 4.071738 3.633732 2.362991 2.353309 1.478322 12 C 3.541897 3.098801 1.504269 2.380277 2.374609 13 C 3.279744 2.487273 5.753622 5.994123 5.700030 14 C 3.966342 3.074249 6.485694 6.985986 6.825982 15 C 4.634570 3.853632 6.879995 6.956040 6.408724 16 Fe 5.728561 4.922984 8.275532 8.585438 8.207978 17 C 5.047446 3.926245 7.127852 7.735685 7.442734 18 C 5.654278 4.634570 7.551395 7.743968 7.070030 19 C 5.871874 4.700310 7.706568 8.154413 7.608043 20 C 7.551395 6.879995 10.177424 10.329444 9.848834 21 C 7.743968 6.956040 10.329444 10.675224 10.276879 22 C 7.070030 6.408724 9.848834 10.276879 10.066605 23 C 6.316806 5.892104 9.311386 9.588420 9.432841 24 C 6.588318 6.147211 9.460058 9.554058 9.219275 25 H 3.860054 3.289869 4.920857 4.615838 3.753525 26 H 3.471447 3.839848 4.957301 4.213416 3.828309 27 H 2.192909 3.406610 4.249433 3.829304 4.351419 28 H 1.092913 2.163519 3.774656 4.246431 4.962498 29 H 2.153950 1.100285 3.857765 4.710315 4.915298 30 H 3.756666 4.039233 1.084748 2.247040 3.346269 31 H 4.233258 4.872537 2.239428 1.087988 2.217756 32 H 4.977881 5.067530 3.353102 2.222257 1.091556 33 H 4.963275 4.316069 3.366238 3.372974 2.295620 34 H 4.148410 3.459704 2.333379 3.428817 3.415027 35 H 3.598729 2.909886 6.280174 6.894902 6.960226 36 H 4.826667 4.262088 6.989880 6.836952 6.201523 37 H 5.410933 4.245528 7.249749 8.035611 7.833009 38 H 6.379545 5.352761 7.965524 8.053301 7.207601 39 H 6.726589 5.467235 8.234241 8.739969 8.111956 40 H 8.372371 7.702826 10.901239 10.961510 10.377594 41 H 8.679902 7.807647 11.137804 11.535693 11.091689 42 H 7.559406 6.905350 10.319165 10.861872 10.743149 43 H 6.228297 6.019729 9.375435 9.645911 9.635287 44 H 6.691425 6.438535 9.609598 9.551045 9.219810 11 12 13 14 15 11 C 0.000000 12 C 1.451385 0.000000 13 C 5.189427 5.157673 0.000000 14 C 6.145846 5.842816 1.479536 0.000000 15 C 5.892104 6.147211 1.487329 2.314673 0.000000 16 Fe 7.566747 7.542893 2.603208 2.062951 2.072370 17 C 6.536031 6.245573 2.472868 1.371965 2.777161 18 C 6.316806 6.588318 2.490412 2.763520 1.389758 19 C 6.665143 6.668281 2.887151 2.429127 2.431695 20 C 9.311386 9.460058 4.433876 4.136333 3.446866 21 C 9.588420 9.554058 4.692987 3.944576 4.002368 22 C 9.432841 9.219275 4.376227 3.384924 4.125743 23 C 8.999517 8.851817 3.812996 3.179262 3.633732 24 C 8.851817 8.940418 3.786474 3.634629 3.098801 25 H 3.473282 4.232861 2.864669 4.247593 2.909886 26 H 4.403157 5.016118 3.881618 5.303604 4.245528 27 H 5.004072 4.915936 4.451794 5.448942 5.467235 28 H 4.987490 4.248525 3.929217 4.315155 5.352761 29 H 4.209291 3.393657 2.869292 2.911501 4.262088 30 H 3.366362 2.289609 6.475592 7.046204 7.702826 31 H 3.375544 3.412654 6.842919 7.858474 7.807647 32 H 2.287220 3.404909 6.376274 7.606218 6.905350 33 H 1.084176 2.222245 5.528607 6.454823 6.019729 34 H 2.257756 1.103722 5.447548 5.892916 6.438535 35 H 6.348023 5.823561 2.152334 1.098576 3.289869 36 H 5.893073 6.356053 2.165961 3.295061 1.100285 37 H 6.815539 6.336230 3.354130 2.144522 3.839848 38 H 6.444239 6.915432 3.382649 3.830215 2.163519 39 H 7.037424 7.061836 3.901972 3.429713 3.406610 40 H 9.868483 10.146277 5.221480 5.094918 4.039233 41 H 10.313927 10.275946 5.605679 4.785770 4.872537 42 H 10.059959 9.711366 5.123969 3.932863 5.067530 43 H 9.314536 9.081163 4.224724 3.627548 4.316069 44 H 9.022042 9.205780 4.158931 4.319267 3.459704 16 17 18 19 20 16 Fe 0.000000 17 C 2.095926 0.000000 18 C 2.067431 2.492288 0.000000 19 C 2.052659 1.474232 1.444767 0.000000 20 C 2.100192 4.084911 3.279001 3.602724 0.000000 21 C 2.091819 3.583597 3.605078 3.326646 1.439716 22 C 2.098240 3.313119 4.082692 3.656059 2.336392 23 C 2.084525 3.671339 4.071738 4.080728 2.362991 24 C 2.043418 4.081805 3.541897 4.010036 1.504269 25 H 4.929872 4.799589 3.598729 4.545176 6.280174 26 H 6.083527 6.313180 5.410933 6.397754 7.249749 27 H 6.782608 6.683731 6.726589 7.310095 8.234241 28 H 6.144797 5.439945 6.379545 6.456203 7.965524 29 H 4.927644 3.555859 4.826667 4.553800 6.989880 30 H 8.943199 7.686574 8.372371 8.403252 10.901239 31 H 9.445503 8.691948 8.679902 9.142750 11.137804 32 H 8.818802 8.217145 7.559406 8.240286 10.319165 33 H 7.703845 6.646919 6.228297 6.572933 9.375435 34 H 7.630047 6.089637 6.691425 6.549759 9.609598 35 H 2.943985 2.128887 3.860054 3.433311 4.920857 36 H 2.962154 3.874200 2.153950 3.434314 3.857765 37 H 3.072402 1.090985 3.471447 2.234563 4.957301 38 H 3.042095 3.466613 1.092913 2.192234 3.774656 39 H 3.028513 2.258527 2.192909 1.101699 4.249433 40 H 3.057474 4.984281 3.756666 4.264960 1.084748 41 H 3.027121 4.174753 4.233258 3.777125 2.239428 42 H 3.045071 3.757631 4.977881 4.314742 3.353102 43 H 3.032553 4.354493 4.963275 4.981740 3.366238 44 H 2.981053 4.961669 4.148410 4.866263 2.333379 21 22 23 24 25 21 C 0.000000 22 C 1.426260 0.000000 23 C 2.353309 1.478322 0.000000 24 C 2.380277 2.374609 1.451385 0.000000 25 H 6.894902 6.960226 6.348023 5.823561 0.000000 26 H 8.035611 7.833009 6.815539 6.336230 2.464467 27 H 8.739969 8.111956 7.037424 7.061836 4.354822 28 H 8.053301 7.207601 6.444239 6.915432 4.920809 29 H 6.836952 6.201523 5.893073 6.356053 4.161118 30 H 10.961510 10.377594 9.868483 10.146277 5.938335 31 H 11.535693 11.091689 10.313927 10.275946 5.454771 32 H 10.861872 10.743149 10.059959 9.711366 4.073246 33 H 9.645911 9.635287 9.314536 9.081163 3.619554 34 H 9.551045 9.219810 9.022042 9.205780 4.855220 35 H 4.615838 3.753525 3.473282 4.232861 4.871434 36 H 4.710315 4.915298 4.209291 3.393657 2.549768 37 H 4.213416 3.828309 4.403157 5.016118 5.579923 38 H 4.246431 4.962498 4.987490 4.248525 3.682214 39 H 3.829304 4.351419 5.004072 4.915936 5.193398 40 H 2.247040 3.346269 3.366362 2.289609 6.695171 41 H 1.087988 2.217756 3.375544 3.412654 7.706273 42 H 2.222257 1.091556 2.287220 3.404909 7.823847 43 H 3.372974 2.295620 1.084176 2.222245 6.797398 44 H 3.428817 3.415027 2.257756 1.103722 5.855879 26 27 28 29 30 26 H 0.000000 27 H 2.608220 0.000000 28 H 4.350177 2.494082 0.000000 29 H 4.928931 4.317677 2.497683 0.000000 30 H 5.867245 4.763574 3.965019 4.242401 0.000000 31 H 4.631273 3.989159 4.721341 5.595347 2.676231 32 H 3.986781 4.889433 5.876429 5.917927 4.296011 33 H 4.995354 5.945323 5.912790 4.800181 4.297933 34 H 5.940696 5.801318 4.739321 3.414099 2.756593 35 H 5.579923 5.193398 3.682214 2.549768 6.695171 36 H 3.605569 5.232482 5.623165 4.888923 7.885209 37 H 7.119509 7.253366 5.685709 3.605569 7.690439 38 H 5.685709 7.331957 7.198281 5.623165 8.854939 39 H 7.253366 8.254746 7.331957 5.232482 8.922022 40 H 7.690439 8.922022 8.854939 7.885209 11.681070 41 H 9.009481 9.768969 8.994015 7.610428 11.761684 42 H 8.682613 8.723666 7.570581 6.547320 10.756694 43 H 6.915960 6.794403 6.195716 6.029047 9.858591 44 H 6.004239 6.812794 7.031750 6.803951 10.325887 31 32 33 34 35 31 H 0.000000 32 H 2.622876 0.000000 33 H 4.337396 2.751543 0.000000 34 H 4.411484 4.389440 2.633009 0.000000 35 H 7.706273 7.823847 6.797398 5.855879 0.000000 36 H 7.610428 6.547320 6.029047 6.803951 4.161118 37 H 9.009481 8.682613 6.915960 6.004239 2.464467 38 H 8.994015 7.570581 6.195716 7.031750 4.920809 39 H 9.768969 8.723666 6.794403 6.812794 4.354822 40 H 11.761684 10.756694 9.858591 10.325887 5.938335 41 H 12.431873 11.676247 10.290923 10.188895 5.454771 42 H 11.676247 11.483770 10.286294 9.626544 4.073246 43 H 10.290923 10.286294 9.740673 9.300896 3.619554 44 H 10.188895 9.626544 9.300896 9.591564 4.855220 36 37 38 39 40 36 H 0.000000 37 H 4.928931 0.000000 38 H 2.497683 4.350177 0.000000 39 H 4.317677 2.608220 2.494082 0.000000 40 H 4.242401 5.867245 3.965019 4.763574 0.000000 41 H 5.595347 4.631273 4.721341 3.989159 2.676231 42 H 5.917927 3.986781 5.876429 4.889433 4.296011 43 H 4.800181 4.995354 5.912790 5.945323 4.297933 44 H 3.414099 5.940696 4.739321 5.801318 2.756593 41 42 43 44 41 H 0.000000 42 H 2.622876 0.000000 43 H 4.337396 2.751543 0.000000 44 H 4.411484 4.389440 2.633009 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.242613 -0.195010 -0.007293 2 6 0 0.669146 0.197350 -0.004011 3 6 0 1.534430 -0.139020 1.148016 4 6 0 2.079516 -1.393113 1.259460 5 6 0 2.438933 -2.083736 0.007575 6 6 0 2.112493 -1.418122 -1.232485 7 6 0 1.525157 -0.160301 -1.166541 8 6 0 4.950727 0.222123 -1.155837 9 6 0 5.320297 -0.422575 0.077275 10 6 0 4.879957 0.375239 1.174458 11 6 0 4.174317 1.556210 0.633333 12 6 0 4.149893 1.448721 -0.813860 13 6 0 -0.669146 -0.197350 0.004011 14 6 0 -1.534430 0.139020 -1.148016 15 6 0 -1.525157 0.160301 1.166541 16 26 0 -3.242613 0.195010 0.007293 17 6 0 -2.079516 1.393113 -1.259460 18 6 0 -2.112493 1.418122 1.232485 19 6 0 -2.438933 2.083736 -0.007575 20 6 0 -4.950727 -0.222123 1.155837 21 6 0 -5.320297 0.422575 -0.077275 22 6 0 -4.879957 -0.375239 -1.174458 23 6 0 -4.174317 -1.556210 -0.633333 24 6 0 -4.149893 -1.448721 0.813860 25 1 0 1.233467 0.386915 2.064358 26 1 0 2.013415 -1.947112 2.196990 27 1 0 2.649299 -3.164809 -0.020143 28 1 0 2.072091 -2.006865 -2.152381 29 1 0 1.211145 0.337076 -2.096401 30 1 0 5.445503 0.076327 -2.110101 31 1 0 6.101752 -1.174718 0.162879 32 1 0 5.304280 0.303277 2.177586 33 1 0 4.019808 2.503308 1.137881 34 1 0 3.938210 2.298309 -1.485867 35 1 0 -1.233467 -0.386915 -2.064358 36 1 0 -1.211145 -0.337076 2.096401 37 1 0 -2.013415 1.947112 -2.196990 38 1 0 -2.072091 2.006865 2.152381 39 1 0 -2.649299 3.164809 0.020143 40 1 0 -5.445503 -0.076327 2.110101 41 1 0 -6.101752 1.174718 -0.162879 42 1 0 -5.304280 -0.303277 -2.177586 43 1 0 -4.019808 -2.503308 -1.137881 44 1 0 -3.938210 -2.298309 1.485867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7464956 0.1029711 0.1010475 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2926.4064265177 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2926.3623514432 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66634 LenP2D= 140618. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 3.20D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000168 0.000460 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.68487285 A.U. after 18 cycles NFock= 18 Conv=0.57D-08 -V/T= 2.0029 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66634 LenP2D= 140618. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.018442696 -0.008495637 0.003583546 2 6 0.002502051 -0.090557278 -0.005405320 3 6 -0.029836614 0.041387360 0.017671196 4 6 0.000907784 -0.041543826 -0.038897311 5 6 -0.034557885 0.006855248 0.009617869 6 6 -0.013976572 -0.024726287 0.024189612 7 6 -0.022874266 0.030203059 -0.013774426 8 6 -0.012954221 0.035137537 0.026750938 9 6 0.008341012 0.031965698 -0.011572517 10 6 -0.002061721 0.030909070 -0.021943859 11 6 0.027550647 -0.023931588 -0.020774004 12 6 0.046567647 -0.019204873 0.017912789 13 6 -0.002502051 0.090557278 0.005405320 14 6 0.029836614 -0.041387360 -0.017671196 15 6 0.022874266 -0.030203059 0.013774426 16 26 -0.018442696 0.008495637 -0.003583546 17 6 -0.000907784 0.041543826 0.038897311 18 6 0.013976572 0.024726287 -0.024189612 19 6 0.034557885 -0.006855248 -0.009617869 20 6 0.012954221 -0.035137537 -0.026750938 21 6 -0.008341012 -0.031965698 0.011572517 22 6 0.002061721 -0.030909070 0.021943859 23 6 -0.027550647 0.023931588 0.020774004 24 6 -0.046567647 0.019204873 -0.017912789 25 1 0.013830779 -0.004179043 -0.001812663 26 1 0.022704767 0.007518576 -0.001283134 27 1 0.010361363 0.017186303 0.004215152 28 1 0.021345362 0.010397662 0.001172438 29 1 0.014898235 -0.005010922 0.003070660 30 1 -0.014911670 -0.010392095 -0.000517898 31 1 -0.014416250 -0.005541745 -0.001211819 32 1 -0.016465794 -0.005644873 -0.003735452 33 1 -0.014327738 -0.010166628 0.005046428 34 1 -0.006644282 -0.019253893 0.007357759 35 1 -0.013830779 0.004179043 0.001812663 36 1 -0.014898235 0.005010922 -0.003070660 37 1 -0.022704767 -0.007518576 0.001283134 38 1 -0.021345362 -0.010397662 -0.001172438 39 1 -0.010361363 -0.017186303 -0.004215152 40 1 0.014911670 0.010392095 0.000517898 41 1 0.014416250 0.005541745 0.001211819 42 1 0.016465794 0.005644873 0.003735452 43 1 0.014327738 0.010166628 -0.005046428 44 1 0.006644282 0.019253893 -0.007357759 ------------------------------------------------------------------- Cartesian Forces: Max 0.090557278 RMS 0.022119430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030225297 RMS 0.006487136 Search for a local minimum. Step number 4 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01094 0.01098 0.02122 0.02124 Eigenvalues --- 0.02169 0.02173 0.02236 0.02243 0.02607 Eigenvalues --- 0.02610 0.02629 0.02648 0.02746 0.02748 Eigenvalues --- 0.02871 0.02872 0.02945 0.02945 0.03011 Eigenvalues --- 0.03015 0.03106 0.03107 0.03391 0.03392 Eigenvalues --- 0.03545 0.03552 0.03639 0.03642 0.03657 Eigenvalues --- 0.03669 0.03715 0.03715 0.03977 0.03977 Eigenvalues --- 0.04153 0.04167 0.04309 0.04313 0.04394 Eigenvalues --- 0.04399 0.04643 0.04693 0.04711 0.04715 Eigenvalues --- 0.04803 0.04835 0.04875 0.04959 0.05250 Eigenvalues --- 0.05250 0.05297 0.05345 0.05472 0.05723 Eigenvalues --- 0.05775 0.06091 0.06442 0.06448 0.09376 Eigenvalues --- 0.09384 0.10183 0.10241 0.11113 0.11131 Eigenvalues --- 0.11599 0.11620 0.12079 0.12083 0.12866 Eigenvalues --- 0.12874 0.14057 0.14065 0.14273 0.14288 Eigenvalues --- 0.15170 0.15239 0.15787 0.15797 0.16095 Eigenvalues --- 0.16368 0.17556 0.18394 0.22853 0.23815 Eigenvalues --- 0.24140 0.24570 0.26130 0.26140 0.26889 Eigenvalues --- 0.27832 0.27875 0.28713 0.29742 0.32429 Eigenvalues --- 0.32433 0.32929 0.33590 0.33721 0.36771 Eigenvalues --- 0.37184 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37328 Eigenvalues --- 0.39614 0.43841 0.44084 0.47153 0.47916 Eigenvalues --- 0.50184 RFO step: Lambda=-8.55352956D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01718. Iteration 1 RMS(Cart)= 0.03722655 RMS(Int)= 0.00133718 Iteration 2 RMS(Cart)= 0.00162373 RMS(Int)= 0.00063062 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00063062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063062 ClnCor: largest displacement from symmetrization is 6.17D-04 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89841 0.00497 0.00040 0.01834 0.01869 3.91710 R2 3.96073 -0.00347 -0.00002 -0.02162 -0.02234 3.93839 R3 3.87896 -0.00351 -0.00098 -0.00874 -0.00963 3.86934 R4 3.90688 -0.00331 -0.00043 -0.01249 -0.01290 3.89398 R5 3.91621 0.00510 0.00038 0.01459 0.01486 3.93107 R6 3.96879 -0.00985 -0.00046 -0.03180 -0.03226 3.93652 R7 3.95297 -0.00904 -0.00047 -0.02088 -0.02119 3.93178 R8 3.96510 -0.01049 -0.00042 -0.03266 -0.03320 3.93190 R9 3.93918 -0.00936 -0.00055 -0.03023 -0.03093 3.90825 R10 3.86150 -0.00885 -0.00231 -0.01737 -0.01971 3.84179 R11 2.79592 0.00551 0.00074 0.01531 0.01681 2.81273 R12 2.81064 0.00220 0.00039 0.00441 0.00552 2.81616 R13 2.63674 -0.01191 0.00201 -0.03292 -0.03083 2.60591 R14 2.59264 0.01549 0.00192 0.04680 0.04913 2.64176 R15 2.07601 -0.00730 -0.00038 -0.01579 -0.01617 2.05984 R16 2.78589 -0.02642 -0.00230 -0.05338 -0.05636 2.72954 R17 2.06166 -0.00630 -0.00028 -0.01332 -0.01359 2.04807 R18 2.73021 -0.01333 -0.00086 -0.02719 -0.02832 2.70190 R19 2.08191 -0.01499 -0.00042 -0.03114 -0.03157 2.05034 R20 2.62626 0.00515 0.00054 0.01726 0.01790 2.64416 R21 2.06531 -0.00738 -0.00030 -0.01551 -0.01582 2.04949 R22 2.07924 -0.00911 -0.00040 -0.01935 -0.01975 2.05949 R23 2.72067 -0.01436 -0.00022 -0.03287 -0.03322 2.68745 R24 2.84266 -0.03016 -0.00292 -0.06713 -0.07017 2.77249 R25 2.04988 -0.00495 -0.00020 -0.01034 -0.01053 2.03935 R26 2.69524 -0.00455 0.00029 -0.01072 -0.01070 2.68455 R27 2.05600 -0.00662 -0.00024 -0.01385 -0.01409 2.04191 R28 2.79362 -0.02684 -0.00198 -0.05638 -0.05820 2.73542 R29 2.06274 -0.00946 -0.00029 -0.01965 -0.01993 2.04281 R30 2.74272 -0.01839 -0.00080 -0.04059 -0.04084 2.70188 R31 2.04880 -0.00449 -0.00019 -0.00953 -0.00972 2.03907 R32 2.08573 -0.01803 -0.00045 -0.03750 -0.03794 2.04779 R33 2.79592 0.00549 0.00074 0.01527 0.01681 2.81273 R34 2.81064 0.00217 0.00039 0.00437 0.00552 2.81616 R35 3.89841 0.00497 0.00040 0.01836 0.01869 3.91710 R36 2.59264 0.01553 0.00192 0.04685 0.04913 2.64176 R37 2.07601 -0.00730 -0.00038 -0.01579 -0.01617 2.05984 R38 3.91621 0.00504 0.00038 0.01446 0.01486 3.93107 R39 2.62626 0.00536 0.00054 0.01752 0.01790 2.64416 R40 2.07924 -0.00911 -0.00040 -0.01935 -0.01975 2.05949 R41 3.96073 -0.00346 -0.00002 -0.02163 -0.02234 3.93839 R42 3.90688 -0.00335 -0.00043 -0.01267 -0.01290 3.89398 R43 3.87896 -0.00355 -0.00098 -0.00880 -0.00963 3.86934 R44 3.96879 -0.00982 -0.00046 -0.03173 -0.03226 3.93652 R45 3.95297 -0.00904 -0.00047 -0.02086 -0.02119 3.93178 R46 3.96510 -0.01051 -0.00042 -0.03269 -0.03320 3.93190 R47 3.93918 -0.00937 -0.00055 -0.03026 -0.03093 3.90825 R48 3.86150 -0.00885 -0.00231 -0.01732 -0.01971 3.84179 R49 2.78589 -0.02640 -0.00230 -0.05338 -0.05636 2.72954 R50 2.06166 -0.00630 -0.00028 -0.01332 -0.01359 2.04807 R51 2.73021 -0.01335 -0.00086 -0.02719 -0.02832 2.70190 R52 2.06531 -0.00738 -0.00030 -0.01551 -0.01582 2.04949 R53 2.08191 -0.01499 -0.00042 -0.03114 -0.03157 2.05034 R54 2.72067 -0.01436 -0.00022 -0.03288 -0.03322 2.68745 R55 2.84266 -0.03023 -0.00292 -0.06720 -0.07017 2.77249 R56 2.04988 -0.00495 -0.00020 -0.01034 -0.01053 2.03935 R57 2.69524 -0.00455 0.00029 -0.01071 -0.01070 2.68455 R58 2.05600 -0.00662 -0.00024 -0.01385 -0.01409 2.04191 R59 2.79362 -0.02681 -0.00198 -0.05638 -0.05820 2.73542 R60 2.06274 -0.00946 -0.00029 -0.01965 -0.01993 2.04281 R61 2.74272 -0.01834 -0.00080 -0.04055 -0.04084 2.70188 R62 2.04880 -0.00449 -0.00019 -0.00953 -0.00972 2.03907 R63 2.08573 -0.01803 -0.00045 -0.03750 -0.03794 2.04779 A1 1.26266 -0.00317 -0.00008 -0.00245 -0.00256 1.26010 A2 1.46592 -0.00296 -0.00007 -0.00106 -0.00134 1.46457 A3 1.18812 -0.00247 -0.00002 -0.00114 -0.00142 1.18670 A4 2.91449 -0.00388 -0.00028 -0.00814 -0.00841 2.90608 A5 2.50268 0.00313 0.00009 0.00568 0.00582 2.50850 A6 1.90007 0.00172 -0.00007 -0.00097 -0.00084 1.89923 A7 1.74689 0.00268 -0.00003 -0.00048 -0.00025 1.74664 A8 2.17349 0.00239 0.00027 0.00470 0.00512 2.17861 A9 1.28350 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-0.00271 -0.00065 0.00176 0.00073 -0.85698 D174 -1.57459 0.00409 -0.00005 0.01592 0.01563 -1.55896 D175 2.67751 -0.00243 -0.00045 0.00543 0.00475 2.68226 D176 3.07846 -0.00344 -0.00053 -0.00623 -0.00678 3.07168 D177 1.22373 0.00223 -0.00014 0.01308 0.01277 1.23650 D178 1.32293 0.00276 -0.00023 0.01211 0.01184 1.33478 D179 1.94812 0.00239 0.00003 0.01414 0.01415 1.96227 D180 -2.43598 -0.00047 0.00025 -0.00407 -0.00373 -2.43972 D181 -3.07385 -0.00511 -0.00025 -0.01635 -0.01671 -3.09056 D182 2.49245 0.00169 0.00035 -0.00219 -0.00181 2.49064 D183 0.46137 -0.00483 -0.00005 -0.01268 -0.01269 0.44868 D184 0.86232 -0.00584 -0.00013 -0.02434 -0.02422 0.83810 D185 -0.99241 -0.00017 0.00026 -0.00503 -0.00467 -0.99708 D186 -0.89321 0.00035 0.00017 -0.00600 -0.00560 -0.89881 D187 -0.26803 -0.00001 0.00043 -0.00397 -0.00329 -0.27132 D188 0.51637 0.00151 0.00008 0.00041 0.00124 0.51761 D189 -2.32714 -0.00969 0.00127 -0.07758 -0.07595 -2.40309 D190 3.07541 0.00854 -0.00097 0.05718 0.05652 3.13193 D191 0.23190 -0.00267 0.00022 -0.02082 -0.02067 0.21123 D192 3.10063 -0.00159 0.00007 -0.00521 -0.00438 3.09625 D193 -2.50558 -0.00081 0.00011 -0.00320 -0.00249 -2.50808 D194 -0.97160 -0.00081 -0.00015 -0.00459 -0.00436 -0.97596 D195 -0.48282 -0.00166 0.00002 -0.00315 -0.00255 -0.48537 D196 0.22273 0.00077 0.00033 0.00020 0.00122 0.22396 D197 0.93557 -0.00465 -0.00018 -0.01174 -0.01116 0.92441 D198 2.43582 0.01366 0.00031 0.06588 0.06196 2.49778 D199 -3.12831 0.00072 0.00004 0.00348 0.00353 -3.12478 D200 2.49376 -0.00337 -0.00042 -0.00927 -0.00982 2.48394 D201 -0.17194 -0.00244 -0.00022 -0.00359 -0.00388 -0.17582 D202 0.52389 -0.00222 -0.00008 -0.00604 -0.00614 0.51775 D203 0.95781 0.00076 0.00008 0.00398 0.00411 0.96192 D204 -1.35028 0.00218 -0.00008 0.00272 0.00252 -1.34776 D205 -0.92233 0.00372 0.00041 0.01267 0.01309 -0.90924 D206 2.57179 -0.00060 -0.00012 -0.00799 -0.00784 2.56394 D207 -2.45531 -0.00204 -0.00013 -0.00830 -0.00839 -2.46369 D208 -0.62525 -0.00208 -0.00025 -0.01226 -0.01238 -0.63763 D209 0.10001 -0.00286 -0.00018 -0.01205 -0.01212 0.08789 D210 0.80333 0.00017 0.00007 -0.00368 -0.00353 0.79980 D211 1.37007 -0.00054 -0.00006 -0.00156 -0.00181 1.36826 D212 -1.27856 0.00523 0.00073 0.01566 0.01661 -1.26195 D213 2.15222 -0.00129 -0.00035 -0.00405 -0.00462 2.14760 D214 0.66733 0.00143 0.00006 0.00640 0.00629 0.67363 D215 -1.44694 0.00143 0.00029 0.00566 0.00629 -1.44065 D216 -0.03932 -0.00151 -0.00017 -0.00030 -0.00057 -0.03989 D217 -0.75264 0.00086 -0.00007 0.00589 0.00573 -0.74690 D218 -2.79035 -0.00222 -0.00033 -0.00188 -0.00239 -2.79274 D219 2.71209 0.00208 0.00012 0.00701 0.00691 2.71900 D220 -1.38811 -0.00449 -0.00031 -0.01766 -0.01803 -1.40614 D221 1.50824 0.00322 0.00026 0.01265 0.01277 1.52101 D222 -0.70488 0.00326 0.00035 0.00331 0.00403 -0.70085 D223 0.80070 -0.00258 -0.00019 -0.00430 -0.00455 0.79614 D224 0.05678 -0.00180 -0.00017 -0.00420 -0.00424 0.05254 D225 -2.74511 -0.00012 0.00009 0.00037 0.00036 -2.74475 D226 2.76902 0.00128 -0.00008 0.00202 0.00176 2.77078 D227 -0.64501 -0.00095 -0.00008 -0.00169 -0.00181 -0.64682 D228 -1.98036 0.00061 0.00004 0.00217 0.00223 -1.97813 D229 0.05308 0.00434 0.00048 0.01274 0.01338 0.06646 D230 1.47772 -0.00146 -0.00008 -0.00156 -0.00180 1.47592 D231 0.76683 -0.00260 -0.00016 -0.00325 -0.00336 0.76347 D232 2.73037 0.00312 0.00021 0.00668 0.00691 2.73728 D233 -2.75448 -0.00170 -0.00030 -0.00379 -0.00432 -2.75880 D234 0.31488 -0.00207 -0.00006 -0.01005 -0.01013 0.30475 D235 -0.91328 -0.00067 -0.00002 -0.00836 -0.00826 -0.92153 D236 0.90447 0.00273 0.00040 0.00362 0.00412 0.90859 D237 -1.40763 -0.00296 0.00002 -0.01022 -0.00996 -1.41759 D238 1.44086 -0.00323 -0.00017 -0.01707 -0.01682 1.42404 D239 -2.70496 0.00069 0.00018 -0.00362 -0.00336 -2.70832 D240 2.82306 0.00136 0.00010 -0.00153 -0.00132 2.82173 D241 1.00901 0.00106 0.00032 0.00842 0.00908 1.01809 D242 -0.18864 0.00015 0.00017 0.00137 0.00219 -0.18645 D243 -0.80004 -0.00244 -0.00007 -0.00633 -0.00577 -0.80581 D244 -1.28017 -0.00596 -0.00063 -0.02026 -0.02036 -1.30053 D245 -2.79511 0.00024 0.00016 0.00226 0.00307 -2.79204 D246 2.74733 -0.00269 -0.00017 -0.00565 -0.00528 2.74206 D247 0.06445 -0.00476 0.00028 -0.02864 -0.02858 0.03586 D248 2.87941 0.00846 -0.00119 0.05460 0.05354 2.93296 D249 -2.81458 -0.01307 0.00154 -0.09077 -0.08999 -2.90458 D250 0.00038 0.00015 0.00006 -0.00753 -0.00787 -0.00748 D251 -0.03584 0.00362 -0.00033 0.01969 0.01955 -0.01629 D252 -2.86279 -0.00846 0.00127 -0.05894 -0.05812 -2.92091 D253 2.81355 0.01433 -0.00162 0.09593 0.09491 2.90847 D254 -0.01341 0.00226 -0.00002 0.01730 0.01725 0.00384 D255 0.07019 -0.00285 0.00037 -0.02745 -0.02691 0.04328 D256 2.85656 0.00654 -0.00084 0.04527 0.04470 2.90126 D257 -2.71652 -0.00974 0.00115 -0.07050 -0.06953 -2.78606 D258 0.06984 -0.00034 -0.00006 0.00222 0.00208 0.07192 D259 -0.08824 0.00340 -0.00056 0.02977 0.02932 -0.05891 D260 -2.84441 -0.00559 0.00110 -0.03852 -0.03788 -2.88229 D261 2.70570 0.00999 -0.00150 0.07222 0.07098 2.77668 D262 -0.05048 0.00100 0.00015 0.00393 0.00377 -0.04670 D263 -0.02471 0.00094 -0.00010 0.01351 0.01339 -0.01132 D264 2.77210 0.00916 -0.00127 0.06861 0.06759 2.83969 D265 -2.81504 -0.00819 0.00114 -0.05749 -0.05665 -2.87169 D266 -0.01822 0.00003 -0.00003 -0.00239 -0.00246 -0.02068 D267 -0.03221 0.00160 -0.00017 0.00649 0.00614 -0.02607 D268 2.74713 0.00927 -0.00101 0.05989 0.05901 2.80614 D269 -2.82169 -0.00745 0.00094 -0.05184 -0.05108 -2.87277 D270 -0.04235 0.00021 0.00010 0.00156 0.00179 -0.04056 D271 0.07300 -0.00282 0.00050 -0.02132 -0.02099 0.05201 D272 2.84208 0.00558 -0.00129 0.04379 0.04289 2.88497 D273 -2.72719 -0.00946 0.00164 -0.07049 -0.06920 -2.79639 D274 0.04189 -0.00106 -0.00015 -0.00538 -0.00532 0.03657 Item Value Threshold Converged? Maximum Force 0.030225 0.000450 NO RMS Force 0.006487 0.000300 NO Maximum Displacement 0.280398 0.001800 NO RMS Displacement 0.036667 0.001200 NO Predicted change in Energy=-6.374847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.271325 -0.213316 -0.006335 2 6 0 0.674618 0.142403 -0.003837 3 6 0 1.555346 -0.166828 1.155526 4 6 0 2.140634 -1.432868 1.249740 5 6 0 2.478000 -2.100836 0.014296 6 6 0 2.153994 -1.450782 -1.217260 7 6 0 1.544771 -0.192166 -1.166481 8 6 0 4.956965 0.227215 -1.148233 9 6 0 5.341919 -0.403638 0.066802 10 6 0 4.888177 0.381293 1.160469 11 6 0 4.185564 1.529720 0.628702 12 6 0 4.182685 1.422901 -0.797072 13 6 0 -0.674618 -0.142403 0.003837 14 6 0 -1.555346 0.166828 -1.155526 15 6 0 -1.544771 0.192166 1.166481 16 26 0 -3.271325 0.213316 0.006335 17 6 0 -2.140634 1.432868 -1.249740 18 6 0 -2.153994 1.450782 1.217260 19 6 0 -2.478000 2.100836 -0.014296 20 6 0 -4.956965 -0.227215 1.148233 21 6 0 -5.341919 0.403638 -0.066802 22 6 0 -4.888177 -0.381293 -1.160469 23 6 0 -4.185564 -1.529720 -0.628702 24 6 0 -4.182685 -1.422901 0.797072 25 1 0 1.304769 0.374734 2.067702 26 1 0 2.161796 -1.965457 2.193405 27 1 0 2.754250 -3.149822 -0.008694 28 1 0 2.194723 -2.016006 -2.141976 29 1 0 1.280158 0.318998 -2.091916 30 1 0 5.402668 0.056662 -2.116158 31 1 0 6.090091 -1.179021 0.147852 32 1 0 5.261571 0.288866 2.170722 33 1 0 3.969446 2.453071 1.143507 34 1 0 3.934175 2.241941 -1.461673 35 1 0 -1.304769 -0.374734 -2.067702 36 1 0 -1.280158 -0.318998 2.091916 37 1 0 -2.161796 1.965457 -2.193405 38 1 0 -2.194723 2.016006 2.141976 39 1 0 -2.754250 3.149822 0.008694 40 1 0 -5.402668 -0.056662 2.116158 41 1 0 -6.090091 1.179021 -0.147852 42 1 0 -5.261571 -0.288866 -2.170722 43 1 0 -3.969446 -2.453071 -1.143507 44 1 0 -3.934175 -2.241941 1.461673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.620960 0.000000 3 C 2.072840 1.488431 0.000000 4 C 2.084105 2.490409 1.397961 0.000000 5 C 2.047565 2.878304 2.427774 1.444410 0.000000 6 C 2.060605 2.489817 2.763518 2.467101 1.429783 7 C 2.080235 1.490250 2.322169 2.780740 2.430673 8 C 2.083118 4.433433 4.127177 4.054364 3.593962 9 C 2.080608 4.699665 3.947092 3.564672 3.329455 10 C 2.080673 4.377986 3.377606 3.293652 3.644671 11 C 2.068158 3.827728 3.173935 3.652993 4.058843 12 C 2.032989 3.817779 3.639064 4.063844 3.997623 13 C 3.946593 1.378988 2.509924 3.338145 3.711410 14 C 4.976133 2.509924 3.889561 4.690905 4.772699 15 C 4.973399 2.509543 3.120852 4.028632 4.771590 16 Fe 6.556558 3.946593 4.976133 5.791828 6.197588 17 C 5.791828 3.338145 4.690905 5.726176 5.951187 18 C 5.805213 3.347234 4.047181 5.173037 5.959570 19 C 6.197588 3.711410 4.772699 5.951187 6.497445 20 C 8.308909 5.760087 6.512594 7.199986 7.750804 21 C 8.635523 6.022534 7.027928 7.816305 8.211583 22 C 8.242434 5.705851 6.850460 7.504605 7.654897 23 C 7.597727 5.177626 6.164332 6.599901 6.718832 24 C 7.594131 5.165754 5.884828 6.339508 6.740701 25 H 2.918008 2.177692 1.090020 2.152941 3.423652 26 H 3.023228 3.388605 2.163340 1.083791 2.206089 27 H 2.981685 3.894052 3.419216 2.215426 1.084995 28 H 2.994950 3.397218 3.834290 3.441905 2.176453 29 H 2.932193 2.181270 3.295093 3.869899 3.424405 30 H 3.011124 5.179161 5.055270 4.918215 4.212756 31 H 2.983589 5.576426 4.754352 4.108140 3.730253 32 H 2.992130 5.078415 3.869675 3.681416 4.255481 33 H 2.986491 4.184673 3.562569 4.296087 4.923170 34 H 2.930131 4.142229 4.279104 4.906401 4.812343 35 H 5.021547 2.906018 4.314242 4.898558 4.650106 36 H 5.012966 2.902795 2.989994 3.694832 4.649215 37 H 6.248930 4.020320 5.438668 6.474160 6.552586 38 H 6.281942 4.043268 4.449816 5.611251 6.581014 39 H 6.900614 4.560906 5.557698 6.819173 7.412549 40 H 8.931275 6.439519 7.024877 7.716607 8.408412 41 H 9.465450 6.845188 7.871646 8.747574 9.175834 42 H 8.803442 6.334012 7.586117 8.234132 8.243694 43 H 7.664101 5.440833 6.405919 6.640898 6.560041 44 H 7.628211 5.392011 5.876620 6.132113 6.575013 6 7 8 9 10 6 C 0.000000 7 C 1.399230 0.000000 8 C 3.267581 3.437918 0.000000 9 C 3.592797 3.998005 1.422138 0.000000 10 C 4.060277 4.113626 2.314861 1.420601 0.000000 11 C 4.051944 3.627859 2.334326 2.321801 1.447524 12 C 3.542626 3.115043 1.467136 2.329451 2.326936 13 C 3.347234 2.509543 5.760087 6.022534 5.705851 14 C 4.047181 3.120852 6.512594 7.027928 6.850460 15 C 4.697059 3.890462 6.901572 6.999341 6.435730 16 Fe 5.805213 4.973399 8.308909 8.635523 8.242434 17 C 5.173037 4.028632 7.199986 7.816305 7.504605 18 C 5.736264 4.697059 7.593313 7.807121 7.123145 19 C 5.959570 4.771590 7.750804 8.211583 7.654897 20 C 7.593313 6.901572 10.186572 10.357008 9.863936 21 C 7.807121 6.999341 10.357008 10.715126 10.303473 22 C 7.123145 6.435730 9.863936 10.303473 10.076973 23 C 6.367309 5.908891 9.324299 9.618977 9.443827 24 C 6.649196 6.178511 9.488956 9.606783 9.255685 25 H 3.852878 3.292251 4.868525 4.572531 3.696474 26 H 3.449288 3.848911 4.877225 4.132179 3.742638 27 H 2.169718 3.398682 4.189855 3.774024 4.288282 28 H 1.084544 2.168045 3.694529 4.169326 4.889568 29 H 2.158874 1.089834 3.797087 4.656197 4.857952 30 H 3.692463 3.980851 1.079175 2.231789 3.332623 31 H 4.174955 4.833352 2.222907 1.080533 2.214627 32 H 4.915469 5.018259 3.333474 2.216415 1.081007 33 H 4.910108 4.267597 3.343906 3.347202 2.266411 34 H 4.106700 3.423634 2.281111 3.364085 3.353769 35 H 3.720776 2.994229 6.357442 6.981075 7.024617 36 H 4.901529 4.314332 7.049724 6.925327 6.277448 37 H 5.590133 4.410051 7.402069 8.186995 7.966189 38 H 6.497263 5.459462 8.072911 8.183031 7.335060 39 H 6.838083 5.570593 8.327241 8.841855 8.209630 40 H 8.376061 7.685115 10.865488 10.943784 10.344401 41 H 8.719199 7.823610 11.133020 11.543039 11.084694 42 H 7.566356 6.880708 10.282523 10.837605 10.703426 43 H 6.205364 5.959766 9.320127 9.610752 9.581201 44 H 6.698389 6.413082 9.589614 9.558815 9.209016 11 12 13 14 15 11 C 0.000000 12 C 1.429773 0.000000 13 C 5.177626 5.165754 0.000000 14 C 6.164332 5.884828 1.488431 0.000000 15 C 5.908891 6.178511 1.490250 2.322169 0.000000 16 Fe 7.597727 7.594131 2.620960 2.072840 2.080235 17 C 6.599901 6.339508 2.490409 1.397961 2.780740 18 C 6.367309 6.649196 2.489817 2.763518 1.399230 19 C 6.718832 6.740701 2.878304 2.427774 2.430673 20 C 9.324299 9.488956 4.433433 4.127177 3.437918 21 C 9.618977 9.606783 4.699665 3.947092 3.998005 22 C 9.443827 9.255685 4.377986 3.377606 4.113626 23 C 9.000946 8.875467 3.827728 3.173935 3.627859 24 C 8.875467 8.978825 3.817779 3.639064 3.115043 25 H 3.421066 4.193803 2.906018 4.314242 2.994229 26 H 4.331304 4.950546 4.020320 5.438668 4.410051 27 H 4.934881 4.855076 4.560906 5.557698 5.570593 28 H 4.920598 4.193667 4.043268 4.449816 5.459462 29 H 4.160408 3.364504 2.902795 2.989994 4.314332 30 H 3.344474 2.257201 6.439519 7.024877 7.685115 31 H 3.346001 3.361707 6.845188 7.871646 7.823610 32 H 2.252850 3.355269 6.334012 7.586117 6.880708 33 H 1.079031 2.207390 5.440833 6.405919 5.959766 34 H 2.222639 1.083642 5.392011 5.876620 6.413082 35 H 6.406348 5.912541 2.177692 1.090020 3.292251 36 H 5.952551 6.420523 2.181270 3.295093 1.089834 37 H 6.960110 6.518938 3.388605 2.163340 3.848911 38 H 6.575297 7.047064 3.397218 3.834290 2.168045 39 H 7.153332 7.193927 3.894052 3.419216 3.398682 40 H 9.831751 10.126944 5.179161 5.055270 3.980851 41 H 10.310922 10.296159 5.576426 4.754352 4.833352 42 H 10.019600 9.695928 5.078415 3.869675 5.018259 43 H 9.247029 9.033295 4.184673 3.562569 4.267597 44 H 8.991631 9.187840 4.142229 4.279104 3.423634 16 17 18 19 20 16 Fe 0.000000 17 C 2.084105 0.000000 18 C 2.060605 2.467101 0.000000 19 C 2.047565 1.444410 1.429783 0.000000 20 C 2.083118 4.054364 3.267581 3.593962 0.000000 21 C 2.080608 3.564672 3.592797 3.329455 1.422138 22 C 2.080673 3.293652 4.060277 3.644671 2.314861 23 C 2.068158 3.652993 4.051944 4.058843 2.334326 24 C 2.032989 4.063844 3.542626 3.997623 1.467136 25 H 5.021547 4.898558 3.720776 4.650106 6.357442 26 H 6.248930 6.474160 5.590133 6.552586 7.402069 27 H 6.900614 6.819173 6.838083 7.412549 8.327241 28 H 6.281942 5.611251 6.497263 6.581014 8.072911 29 H 5.012966 3.694832 4.901529 4.649215 7.049724 30 H 8.931275 7.716607 8.376061 8.408412 10.865488 31 H 9.465450 8.747574 8.719199 9.175834 11.133020 32 H 8.803442 8.234132 7.566356 8.243694 10.282523 33 H 7.664101 6.640898 6.205364 6.560041 9.320127 34 H 7.628211 6.132113 6.698389 6.575013 9.589614 35 H 2.918008 2.152941 3.852878 3.423652 4.868525 36 H 2.932193 3.869899 2.158874 3.424405 3.797087 37 H 3.023228 1.083791 3.449288 2.206089 4.877225 38 H 2.994950 3.441905 1.084544 2.176453 3.694529 39 H 2.981685 2.215426 2.169718 1.084995 4.189855 40 H 3.011124 4.918215 3.692463 4.212756 1.079175 41 H 2.983589 4.108140 4.174955 3.730253 2.222907 42 H 2.992130 3.681416 4.915469 4.255481 3.333474 43 H 2.986491 4.296087 4.910108 4.923170 3.343906 44 H 2.930131 4.906401 4.106700 4.812343 2.281111 21 22 23 24 25 21 C 0.000000 22 C 1.420601 0.000000 23 C 2.321801 1.447524 0.000000 24 C 2.329451 2.326936 1.429773 0.000000 25 H 6.981075 7.024617 6.406348 5.912541 0.000000 26 H 8.186995 7.966189 6.960110 6.518938 2.495353 27 H 8.841855 8.209630 7.153332 7.193927 4.339920 28 H 8.183031 7.335060 6.575297 7.047064 4.922301 29 H 6.925327 6.277448 5.952551 6.420523 4.160065 30 H 10.943784 10.344401 9.831751 10.126944 5.865035 31 H 11.543039 11.084694 10.310922 10.296159 5.385098 32 H 10.837605 10.703426 10.019600 9.695928 3.959074 33 H 9.610752 9.581201 9.247029 9.033295 3.503445 34 H 9.558815 9.209016 8.991631 9.187840 4.780871 35 H 4.572531 3.696474 3.421066 4.193803 4.947015 36 H 4.656197 4.857952 4.160408 3.364504 2.676509 37 H 4.132179 3.742638 4.331304 4.950546 5.718785 38 H 4.169326 4.889568 4.920598 4.193667 3.865972 39 H 3.774024 4.288282 4.934881 4.855076 5.330691 40 H 2.231789 3.332623 3.344474 2.257201 6.721470 41 H 1.080533 2.214627 3.346001 3.361707 7.761412 42 H 2.216415 1.081007 2.252850 3.355269 7.843559 43 H 3.347202 2.266411 1.079031 2.207390 6.791590 44 H 3.364085 3.353769 2.222639 1.083642 5.887342 26 27 28 29 30 26 H 0.000000 27 H 2.569623 0.000000 28 H 4.335800 2.479819 0.000000 29 H 4.935585 4.306446 2.508223 0.000000 30 H 5.758867 4.662302 3.819363 4.130920 0.000000 31 H 4.498252 3.877680 4.595405 5.513264 2.669308 32 H 3.832896 4.781327 5.772119 5.832893 4.295483 33 H 4.888075 5.847793 5.823804 4.717468 4.292124 34 H 5.848343 5.707406 4.649583 3.337473 2.712982 35 H 5.718785 5.330691 3.865972 2.676509 6.721470 36 H 3.816827 5.357478 5.734150 4.946384 7.906274 37 H 7.306820 7.423378 5.902029 3.816827 7.801960 38 H 5.902029 7.470174 7.340068 5.734150 8.926986 39 H 7.423378 8.368356 7.470174 5.357478 8.978750 40 H 7.801960 8.978750 8.926986 7.906274 11.605198 41 H 9.135801 9.847874 9.100708 7.670697 11.713984 42 H 8.772852 8.781390 7.653767 6.570382 10.669974 43 H 6.997491 6.854295 6.259788 6.011838 9.750966 44 H 6.145953 6.908057 7.113418 6.809969 10.259683 31 32 33 34 35 31 H 0.000000 32 H 2.633086 0.000000 33 H 4.322101 2.721863 0.000000 34 H 4.352187 4.332526 2.613960 0.000000 35 H 7.761412 7.843559 6.791590 5.887342 0.000000 36 H 7.670697 6.570382 6.011838 6.809969 4.160065 37 H 9.135801 8.772852 6.997491 6.145953 2.495353 38 H 9.100708 7.653767 6.259788 7.113418 4.922301 39 H 9.847874 8.781390 6.854295 6.908057 4.339920 40 H 11.713984 10.669974 9.750966 10.259683 5.865035 41 H 12.409861 11.620172 10.221796 10.165719 5.385098 42 H 11.620172 11.398176 10.184008 9.563967 3.959074 43 H 10.221796 10.184008 9.608678 9.198457 3.503445 44 H 10.165719 9.563967 9.198457 9.516411 4.780871 36 37 38 39 40 36 H 0.000000 37 H 4.935585 0.000000 38 H 2.508223 4.335800 0.000000 39 H 4.306446 2.569623 2.479819 0.000000 40 H 4.130920 5.758867 3.819363 4.662302 0.000000 41 H 5.513264 4.498252 4.595405 3.877680 2.669308 42 H 5.832893 3.832896 5.772119 4.781327 4.295483 43 H 4.717468 4.888075 5.823804 5.847793 4.292124 44 H 3.337473 5.848343 4.649583 5.707406 2.712982 41 42 43 44 41 H 0.000000 42 H 2.633086 0.000000 43 H 4.322101 2.721863 0.000000 44 H 4.352187 4.332526 2.613960 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.271325 -0.213316 -0.006335 2 6 0 0.674618 0.142403 -0.003837 3 6 0 1.555346 -0.166828 1.155526 4 6 0 2.140634 -1.432868 1.249740 5 6 0 2.478000 -2.100836 0.014296 6 6 0 2.153994 -1.450782 -1.217260 7 6 0 1.544771 -0.192166 -1.166481 8 6 0 4.956965 0.227215 -1.148233 9 6 0 5.341919 -0.403638 0.066802 10 6 0 4.888177 0.381293 1.160469 11 6 0 4.185564 1.529720 0.628702 12 6 0 4.182685 1.422901 -0.797072 13 6 0 -0.674618 -0.142403 0.003837 14 6 0 -1.555346 0.166828 -1.155526 15 6 0 -1.544771 0.192166 1.166481 16 26 0 -3.271325 0.213316 0.006335 17 6 0 -2.140634 1.432868 -1.249740 18 6 0 -2.153994 1.450782 1.217260 19 6 0 -2.478000 2.100836 -0.014296 20 6 0 -4.956965 -0.227215 1.148233 21 6 0 -5.341919 0.403638 -0.066802 22 6 0 -4.888177 -0.381293 -1.160469 23 6 0 -4.185564 -1.529720 -0.628702 24 6 0 -4.182685 -1.422901 0.797072 25 1 0 1.304769 0.374734 2.067702 26 1 0 2.161796 -1.965457 2.193405 27 1 0 2.754250 -3.149822 -0.008694 28 1 0 2.194723 -2.016006 -2.141976 29 1 0 1.280158 0.318998 -2.091916 30 1 0 5.402668 0.056662 -2.116158 31 1 0 6.090091 -1.179021 0.147852 32 1 0 5.261571 0.288866 2.170722 33 1 0 3.969446 2.453071 1.143507 34 1 0 3.934175 2.241941 -1.461673 35 1 0 -1.304769 -0.374734 -2.067702 36 1 0 -1.280158 -0.318998 2.091916 37 1 0 -2.161796 1.965457 -2.193405 38 1 0 -2.194723 2.016006 2.141976 39 1 0 -2.754250 3.149822 0.008694 40 1 0 -5.402668 -0.056662 2.116158 41 1 0 -6.090091 1.179021 -0.147852 42 1 0 -5.261571 -0.288866 -2.170722 43 1 0 -3.969446 -2.453071 -1.143507 44 1 0 -3.934175 -2.241941 1.461673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7479068 0.1018270 0.0998381 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2927.3986636346 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2927.3546541041 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66499 LenP2D= 140345. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 3.17D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 0.000016 0.000910 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.75745652 A.U. after 17 cycles NFock= 17 Conv=0.64D-08 -V/T= 2.0027 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66499 LenP2D= 140345. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.008386828 -0.009656192 0.004129009 2 6 0.004035759 -0.075918700 -0.001273142 3 6 -0.019845136 0.020311238 0.005802636 4 6 -0.008368680 -0.013895675 -0.027646125 5 6 -0.027708470 0.002668577 0.006097789 6 6 -0.014241273 -0.011212744 0.016449012 7 6 -0.017778331 0.019135549 -0.003343773 8 6 -0.006791710 0.027565706 0.015568090 9 6 0.009373068 0.018614054 -0.004446622 10 6 0.002077026 0.019590740 -0.013261111 11 6 0.020277490 -0.010626164 -0.012534204 12 6 0.033387567 -0.009824937 0.008501461 13 6 -0.004035759 0.075918700 0.001273142 14 6 0.019845136 -0.020311238 -0.005802636 15 6 0.017778331 -0.019135549 0.003343773 16 26 -0.008386828 0.009656192 -0.004129009 17 6 0.008368680 0.013895675 0.027646125 18 6 0.014241273 0.011212744 -0.016449012 19 6 0.027708470 -0.002668577 -0.006097789 20 6 0.006791710 -0.027565706 -0.015568090 21 6 -0.009373068 -0.018614054 0.004446622 22 6 -0.002077026 -0.019590740 0.013261111 23 6 -0.020277490 0.010626164 0.012534204 24 6 -0.033387567 0.009824937 -0.008501461 25 1 0.009803989 -0.003046222 0.000837366 26 1 0.019114103 0.005769616 0.000892831 27 1 0.010405190 0.006591520 0.003163731 28 1 0.017977640 0.007534426 -0.001536848 29 1 0.010387205 -0.003036158 -0.000842122 30 1 -0.011570778 -0.009449007 -0.002329230 31 1 -0.009605284 -0.007110447 -0.000345353 32 1 -0.011654791 -0.005841733 0.001251248 33 1 -0.012546478 -0.007032156 0.005104458 34 1 -0.008168607 -0.008810362 -0.000192820 35 1 -0.009803989 0.003046222 -0.000837366 36 1 -0.010387205 0.003036158 0.000842122 37 1 -0.019114103 -0.005769616 -0.000892831 38 1 -0.017977640 -0.007534426 0.001536848 39 1 -0.010405190 -0.006591520 -0.003163731 40 1 0.011570778 0.009449007 0.002329230 41 1 0.009605284 0.007110447 0.000345353 42 1 0.011654791 0.005841733 -0.001251248 43 1 0.012546478 0.007032156 -0.005104458 44 1 0.008168607 0.008810362 0.000192820 ------------------------------------------------------------------- Cartesian Forces: Max 0.075918700 RMS 0.015595841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018054336 RMS 0.004113565 Search for a local minimum. Step number 5 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.26D-02 DEPred=-6.37D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 8.4853D-01 2.0720D+00 Trust test= 1.14D+00 RLast= 6.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00942 0.01044 0.02098 0.02156 Eigenvalues --- 0.02215 0.02215 0.02363 0.02368 0.02515 Eigenvalues --- 0.02535 0.02721 0.02721 0.02892 0.02910 Eigenvalues --- 0.02932 0.03016 0.03041 0.03129 0.03131 Eigenvalues --- 0.03213 0.03257 0.03261 0.03287 0.03392 Eigenvalues --- 0.03437 0.03523 0.03527 0.03613 0.03627 Eigenvalues --- 0.03675 0.03802 0.03877 0.03880 0.03976 Eigenvalues --- 0.04033 0.04137 0.04162 0.04243 0.04248 Eigenvalues --- 0.04390 0.04431 0.04624 0.04625 0.04735 Eigenvalues --- 0.04742 0.04813 0.04820 0.04992 0.05097 Eigenvalues --- 0.05285 0.05285 0.05316 0.05342 0.05702 Eigenvalues --- 0.05722 0.06012 0.06395 0.06402 0.09440 Eigenvalues --- 0.09458 0.10220 0.10264 0.11173 0.11187 Eigenvalues --- 0.11626 0.11650 0.12199 0.12217 0.13106 Eigenvalues --- 0.13120 0.14087 0.14091 0.15139 0.15209 Eigenvalues --- 0.15405 0.15451 0.15821 0.15866 0.16229 Eigenvalues --- 0.16410 0.17585 0.18419 0.22881 0.23206 Eigenvalues --- 0.24032 0.24312 0.25273 0.26109 0.26280 Eigenvalues --- 0.27788 0.27849 0.28065 0.29665 0.30168 Eigenvalues --- 0.32359 0.32381 0.33434 0.33498 0.36674 Eigenvalues --- 0.37186 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37603 Eigenvalues --- 0.41116 0.43706 0.44185 0.47210 0.48084 Eigenvalues --- 0.50160 RFO step: Lambda=-4.10782747D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.99096. Iteration 1 RMS(Cart)= 0.07200070 RMS(Int)= 0.01198924 Iteration 2 RMS(Cart)= 0.01087165 RMS(Int)= 0.00475656 Iteration 3 RMS(Cart)= 0.00035118 RMS(Int)= 0.00475181 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00475181 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475181 ClnCor: largest displacement from symmetrization is 2.56D-04 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91710 0.00072 0.03721 -0.01756 0.01914 3.93624 R2 3.93839 -0.00451 -0.04448 -0.02767 -0.07588 3.86251 R3 3.86934 -0.00171 -0.01916 0.01349 -0.00564 3.86370 R4 3.89398 -0.00259 -0.02568 -0.00838 -0.03435 3.85963 R5 3.93107 0.00129 0.02959 -0.01485 0.01401 3.94508 R6 3.93652 -0.00441 -0.06424 0.01853 -0.04581 3.89072 R7 3.93178 -0.00330 -0.04218 0.02174 -0.01968 3.91210 R8 3.93190 -0.00446 -0.06609 0.01974 -0.04714 3.88477 R9 3.90825 -0.00388 -0.06158 0.02325 -0.03892 3.86933 R10 3.84179 -0.00176 -0.03924 0.05452 0.01537 3.85716 R11 2.81273 -0.00035 0.03347 -0.04275 -0.00455 2.80818 R12 2.81616 -0.00125 0.01099 -0.02900 -0.01348 2.80268 R13 2.60591 -0.01283 -0.06139 -0.04707 -0.10843 2.49748 R14 2.64176 0.00261 0.09781 -0.06417 0.03539 2.67716 R15 2.05984 -0.00307 -0.03219 0.01209 -0.02010 2.03974 R16 2.72954 -0.01468 -0.11220 0.03707 -0.07849 2.65105 R17 2.04807 -0.00168 -0.02707 0.01586 -0.01120 2.03686 R18 2.70190 -0.00639 -0.05638 0.01824 -0.03957 2.66233 R19 2.05034 -0.00379 -0.06285 0.03734 -0.02551 2.02483 R20 2.64416 0.00089 0.03564 -0.01728 0.01914 2.66330 R21 2.04949 -0.00194 -0.03149 0.01854 -0.01294 2.03655 R22 2.05949 -0.00323 -0.03932 0.01800 -0.02132 2.03817 R23 2.68745 -0.00534 -0.06614 0.03003 -0.03688 2.65057 R24 2.77249 -0.01802 -0.13971 0.04556 -0.09448 2.67801 R25 2.03935 -0.00120 -0.02097 0.01296 -0.00801 2.03133 R26 2.68455 -0.00228 -0.02129 0.00943 -0.01377 2.67077 R27 2.04191 -0.00157 -0.02805 0.01748 -0.01057 2.03134 R28 2.73542 -0.01370 -0.11587 0.04215 -0.07281 2.66262 R29 2.04281 -0.00235 -0.03969 0.02386 -0.01583 2.02698 R30 2.70188 -0.00760 -0.08131 0.02961 -0.04862 2.65326 R31 2.03907 -0.00107 -0.01936 0.01220 -0.00716 2.03191 R32 2.04779 -0.00467 -0.07555 0.04407 -0.03147 2.01631 R33 2.81273 -0.00036 0.03347 -0.04276 -0.00455 2.80818 R34 2.81616 -0.00126 0.01099 -0.02900 -0.01348 2.80268 R35 3.91710 0.00072 0.03721 -0.01757 0.01914 3.93624 R36 2.64176 0.00263 0.09781 -0.06416 0.03539 2.67716 R37 2.05984 -0.00307 -0.03219 0.01209 -0.02010 2.03974 R38 3.93107 0.00126 0.02959 -0.01488 0.01401 3.94508 R39 2.64416 0.00099 0.03564 -0.01724 0.01914 2.66330 R40 2.05949 -0.00323 -0.03932 0.01800 -0.02132 2.03817 R41 3.93839 -0.00451 -0.04448 -0.02767 -0.07588 3.86251 R42 3.89398 -0.00260 -0.02568 -0.00837 -0.03435 3.85963 R43 3.86934 -0.00172 -0.01916 0.01349 -0.00564 3.86370 R44 3.93652 -0.00439 -0.06424 0.01855 -0.04581 3.89072 R45 3.93178 -0.00330 -0.04218 0.02174 -0.01968 3.91210 R46 3.93190 -0.00447 -0.06609 0.01974 -0.04714 3.88477 R47 3.90825 -0.00388 -0.06158 0.02326 -0.03892 3.86933 R48 3.84179 -0.00176 -0.03924 0.05454 0.01537 3.85716 R49 2.72954 -0.01468 -0.11220 0.03707 -0.07849 2.65105 R50 2.04807 -0.00168 -0.02707 0.01586 -0.01120 2.03686 R51 2.70190 -0.00640 -0.05638 0.01822 -0.03957 2.66233 R52 2.04949 -0.00194 -0.03149 0.01854 -0.01294 2.03655 R53 2.05034 -0.00379 -0.06285 0.03734 -0.02551 2.02483 R54 2.68745 -0.00534 -0.06614 0.03002 -0.03688 2.65057 R55 2.77249 -0.01805 -0.13971 0.04555 -0.09448 2.67801 R56 2.03935 -0.00120 -0.02097 0.01296 -0.00801 2.03133 R57 2.68455 -0.00227 -0.02129 0.00944 -0.01377 2.67077 R58 2.04191 -0.00157 -0.02805 0.01748 -0.01057 2.03134 R59 2.73542 -0.01369 -0.11587 0.04214 -0.07281 2.66262 R60 2.04281 -0.00235 -0.03969 0.02386 -0.01583 2.02698 R61 2.70188 -0.00758 -0.08131 0.02960 -0.04862 2.65326 R62 2.03907 -0.00107 -0.01936 0.01220 -0.00716 2.03191 R63 2.04779 -0.00467 -0.07555 0.04407 -0.03147 2.01631 A1 1.26010 -0.00243 -0.00509 -0.00152 -0.00669 1.25342 A2 1.46457 -0.00209 -0.00268 -0.00073 -0.00454 1.46003 A3 1.18670 -0.00170 -0.00282 -0.00310 -0.00774 1.17896 A4 2.90608 -0.00221 -0.01674 0.00533 -0.01152 2.89456 A5 2.50850 0.00152 0.01159 -0.00244 0.00965 2.51815 A6 1.89923 0.00120 -0.00167 0.00165 0.00138 1.90061 A7 1.74664 0.00205 -0.00050 0.00297 0.00390 1.75054 A8 2.17861 0.00206 0.01019 -0.00042 0.01044 2.18905 A9 1.27509 -0.00334 -0.01676 0.01057 -0.00846 1.26663 A10 1.46236 -0.00172 0.00805 -0.00287 0.00300 1.46537 A11 2.67507 0.00117 -0.01004 0.00806 -0.00213 2.67294 A12 2.05466 0.00154 0.00145 0.00025 0.00242 2.05709 A13 1.82434 0.00269 0.00585 -0.00599 0.00235 1.82669 A14 2.15070 0.00254 0.01288 -0.00799 0.00746 2.15816 A15 1.25920 -0.00139 -0.00328 0.00000 -0.00371 1.25549 A16 2.11063 0.00451 0.02045 -0.00405 0.01640 2.12703 A17 1.87644 0.00324 0.02586 -0.00674 0.01893 1.89536 A18 2.16382 0.00254 0.01759 -0.00622 0.01177 2.17559 A19 2.80870 -0.00053 -0.00419 0.00193 -0.00113 2.80757 A20 2.73768 0.00179 0.01343 -0.00194 0.00928 2.74696 A21 1.81691 0.00336 0.01157 -0.00462 0.00802 1.82493 A22 2.10058 0.00131 0.00649 -0.00182 0.00498 2.10556 A23 2.74537 0.00126 0.00727 -0.00237 0.00489 2.75026 A24 2.75518 0.00186 0.01469 -0.00633 0.00789 2.76308 A25 2.09190 0.00341 0.03007 -0.00780 0.02102 2.11292 A26 1.94309 0.00126 -0.00222 0.00159 0.00081 1.94390 A27 2.58021 0.00041 -0.00396 0.00398 0.00070 2.58091 A28 2.83980 -0.00152 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0.00986 0.23271 0.06411 0.31874 -0.48837 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.56190 -0.00151 -0.04290 -0.02032 -0.05997 0.50193 D105 -2.37869 -0.00938 -0.16666 -0.08273 -0.24656 -2.62525 D106 -3.12159 0.00554 0.09446 0.01869 0.11133 -3.01026 D107 0.22101 -0.00233 -0.02930 -0.04371 -0.07527 0.14574 D108 -0.03586 0.00360 0.05691 0.02447 0.08313 0.04727 D109 -2.93296 -0.00739 -0.10660 -0.04776 -0.15373 -3.08669 D110 2.90458 0.01144 0.17918 0.08814 0.26988 -3.10873 D111 0.00748 0.00045 0.01566 0.01590 0.03301 0.04050 D112 0.01629 -0.00296 -0.03892 -0.02155 -0.06218 -0.04589 D113 -2.90847 -0.01202 -0.18897 -0.08138 -0.27217 3.10255 D114 2.92091 0.00752 0.11572 0.05007 0.16730 3.08822 D115 -0.00384 -0.00153 -0.03434 -0.00976 -0.04268 -0.04652 D116 -0.51761 -0.00017 -0.00247 0.01869 0.01289 -0.50472 D117 -3.13193 -0.00649 -0.11253 -0.02392 -0.13548 3.01578 D118 2.40309 0.00909 0.15121 0.07769 0.22677 2.62986 D119 -0.21123 0.00277 0.04115 0.03508 0.07840 -0.13283 D120 -0.04328 0.00191 0.05358 0.00616 0.05918 0.01590 D121 -2.90126 -0.00602 -0.08900 -0.04750 -0.13797 -3.03922 D122 2.78606 0.00842 0.13844 0.05985 0.19991 2.98597 D123 -0.07192 0.00049 -0.00414 0.00620 0.00277 -0.06915 D124 0.05891 -0.00249 -0.05838 -0.00936 -0.06856 -0.00965 D125 2.88229 0.00583 0.07543 0.05299 0.13054 3.01283 D126 -2.77668 -0.00892 -0.14132 -0.06378 -0.20629 -2.98297 D127 0.04670 -0.00060 -0.00751 -0.00143 -0.00720 0.03950 D128 0.01132 -0.00059 -0.02667 -0.00124 -0.02755 -0.01623 D129 -2.83969 -0.00807 -0.13457 -0.05577 -0.19204 -3.03173 D130 2.87169 0.00737 0.11279 0.05296 0.16773 3.03942 D131 0.02068 -0.00011 0.00489 -0.00157 0.00324 0.02392 D132 0.02607 -0.00116 -0.01222 -0.00429 -0.01597 0.01010 D133 -2.80614 -0.00814 -0.11748 -0.05936 -0.17777 -2.98391 D134 2.87277 0.00667 0.10170 0.04975 0.15218 3.02495 D135 0.04056 -0.00032 -0.00356 -0.00533 -0.00962 0.03094 D136 -0.05201 0.00214 0.04179 0.00874 0.05170 -0.00031 D137 -2.88497 -0.00574 -0.08540 -0.05274 -0.14038 -3.02535 D138 2.79639 0.00849 0.13778 0.06319 0.20299 2.99938 D139 -0.03657 0.00061 0.01059 0.00172 0.01091 -0.02566 D140 -2.73830 -0.00841 -0.19175 -0.05791 -0.24814 -2.98643 D141 -1.52010 -0.00967 -0.23344 -0.05834 -0.28808 -1.80818 D142 1.10523 -0.00331 -0.11481 -0.03192 -0.14345 0.96178 D143 -0.27515 0.00177 0.03893 -0.00512 0.03310 -0.24205 D144 0.94305 0.00051 -0.00277 -0.00555 -0.00684 0.93621 D145 -2.71481 0.00687 0.11587 0.02088 0.13778 -2.57702 D146 2.73864 0.00840 0.19073 0.05713 0.24681 2.98545 D147 1.54924 0.00864 0.20412 0.05896 0.26040 1.80965 D148 -1.09161 0.00311 0.11145 0.03024 0.13932 -0.95229 D149 0.27405 -0.00181 -0.03805 0.00484 -0.03258 0.24147 D150 -0.91535 -0.00157 -0.02465 0.00667 -0.01899 -0.93434 D151 2.72698 -0.00710 -0.11733 -0.02206 -0.14007 2.58691 D152 0.20646 -0.00125 -0.02922 0.00197 -0.02573 0.18073 D153 0.85999 -0.00033 -0.01837 -0.00161 -0.01830 0.84169 D154 1.55797 -0.00153 -0.03043 0.00323 -0.02564 1.53233 D155 -1.36145 -0.00052 -0.01424 0.01022 -0.00300 -1.36444 D156 -3.05763 0.00044 0.00431 -0.00982 -0.00401 -3.06164 D157 -2.61842 0.00048 -0.01237 -0.00404 -0.01463 -2.63306 D158 -1.89758 -0.00213 -0.03282 0.00456 -0.02607 -1.92364 D159 -1.27616 -0.00371 -0.05716 0.00885 -0.04486 -1.32102 D160 2.43266 0.00108 0.01157 0.00780 0.01818 2.45085 D161 3.08619 0.00200 0.02243 0.00422 0.02561 3.11180 D162 -2.49901 0.00080 0.01036 0.00907 0.01827 -2.48074 D163 0.86476 0.00181 0.02656 0.01605 0.04091 0.90567 D164 -0.83143 0.00277 0.04510 -0.00398 0.03990 -0.79153 D165 -0.39222 0.00281 0.02842 0.00180 0.02928 -0.36294 D166 0.32863 0.00020 0.00798 0.01039 0.01784 0.34647 D167 0.95005 -0.00138 -0.01637 0.01468 -0.00096 0.94909 D168 -0.56190 0.00152 0.04290 0.02035 0.05997 -0.50193 D169 2.37869 0.00938 0.16666 0.08274 0.24656 2.62525 D170 3.12159 -0.00554 -0.09446 -0.01868 -0.11133 3.01026 D171 -0.22101 0.00233 0.02930 0.04372 0.07527 -0.14574 D172 -0.20613 0.00118 0.02729 -0.00089 0.02506 -0.18107 D173 -0.85698 -0.00033 0.00145 0.01369 0.01276 -0.84422 D174 -1.55896 0.00298 0.03112 0.00004 0.02932 -1.52964 D175 2.68226 -0.00132 0.00946 0.00471 0.01264 2.69491 D176 3.07168 -0.00089 -0.01350 0.01355 -0.00047 3.07121 D177 1.23650 0.00096 0.02543 -0.00994 0.01382 1.25032 D178 1.33478 0.00205 0.02358 0.00148 0.02442 1.35919 D179 1.96227 0.00221 0.02817 0.00040 0.02829 1.99055 D180 -2.43972 -0.00095 -0.00743 -0.01007 -0.01675 -2.45647 D181 -3.09056 -0.00245 -0.03328 0.00450 -0.02905 -3.11961 D182 2.49064 0.00085 -0.00361 -0.00914 -0.01249 2.47815 D183 0.44868 -0.00345 -0.02527 -0.00447 -0.02917 0.41951 D184 0.83810 -0.00302 -0.04823 0.00437 -0.04228 0.79581 D185 -0.99708 -0.00117 -0.00929 -0.01912 -0.02800 -1.02508 D186 -0.89881 -0.00008 -0.01115 -0.00770 -0.01739 -0.91620 D187 -0.27132 0.00008 -0.00655 -0.00879 -0.01353 -0.28484 D188 0.51761 0.00016 0.00247 -0.01867 -0.01289 0.50472 D189 -2.40309 -0.00909 -0.15121 -0.07768 -0.22677 -2.62986 D190 3.13193 0.00648 0.11253 0.02392 0.13548 -3.01578 D191 0.21123 -0.00277 -0.04115 -0.03509 -0.07840 0.13283 D192 3.09625 -0.00096 -0.00871 -0.00129 -0.00588 3.09037 D193 -2.50808 -0.00064 -0.00496 -0.00082 -0.00146 -2.50954 D194 -0.97596 -0.00020 -0.00868 0.00683 0.00054 -0.97542 D195 -0.48537 -0.00077 -0.00507 0.00170 0.00029 -0.48508 D196 0.22396 0.00038 0.00243 -0.00285 0.00375 0.22771 D197 0.92441 -0.00235 -0.02221 0.00515 -0.01225 0.91216 D198 2.49778 0.00801 0.12336 0.02445 0.12159 2.61936 D199 -3.12478 0.00007 0.00703 -0.00068 0.00617 -3.11861 D200 2.48394 -0.00110 -0.01955 0.01093 -0.00930 2.47463 D201 -0.17582 -0.00185 -0.00772 0.00213 -0.00597 -0.18179 D202 0.51775 -0.00108 -0.01222 0.00514 -0.00737 0.51039 D203 0.96192 0.00040 0.00818 0.00024 0.00722 0.96914 D204 -1.34776 0.00119 0.00501 0.00290 0.00857 -1.33919 D205 -0.90924 0.00224 0.02607 -0.00394 0.02230 -0.88693 D206 2.56394 -0.00063 -0.01562 -0.00562 -0.01911 2.54484 D207 -2.46369 -0.00158 -0.01670 -0.00861 -0.02501 -2.48870 D208 -0.63763 -0.00161 -0.02464 -0.00600 -0.02898 -0.66660 D209 0.08789 -0.00161 -0.02412 -0.00368 -0.02647 0.06143 D210 0.79980 -0.00008 -0.00703 -0.00790 -0.01423 0.78557 D211 1.36826 -0.00055 -0.00360 -0.00796 -0.01244 1.35582 D212 -1.26195 0.00276 0.03307 -0.01658 0.01855 -1.24339 D213 2.14760 -0.00102 -0.00920 -0.00124 -0.01152 2.13609 D214 0.67363 0.00100 0.01253 0.00547 0.01693 0.69055 D215 -1.44065 0.00057 0.01253 -0.00401 0.01006 -1.43059 D216 -0.03989 -0.00035 -0.00114 0.00971 0.00722 -0.03267 D217 -0.74690 0.00059 0.01142 0.00583 0.01598 -0.73092 D218 -2.79274 -0.00082 -0.00475 0.01121 0.00505 -2.78769 D219 2.71900 0.00143 0.01375 0.00397 0.01584 2.73484 D220 -1.40614 -0.00166 -0.03589 0.01255 -0.02317 -1.42931 D221 1.52101 0.00134 0.02542 -0.00940 0.01551 1.53652 D222 -0.70085 0.00141 0.00802 -0.00983 0.00031 -0.70054 D223 0.79614 -0.00131 -0.00907 0.00269 -0.00659 0.78955 D224 0.05254 -0.00120 -0.00845 0.00055 -0.00730 0.04525 D225 -2.74475 -0.00014 0.00072 -0.00266 -0.00265 -2.74739 D226 2.77078 0.00033 0.00350 -0.00087 0.00140 2.77218 D227 -0.64682 -0.00010 -0.00360 0.00409 -0.00002 -0.64684 D228 -1.97813 0.00117 0.00443 0.01171 0.01661 -1.96153 D229 0.06646 0.00162 0.02664 -0.01119 0.01597 0.08243 D230 1.47592 -0.00079 -0.00357 0.00223 -0.00122 1.47471 D231 0.76347 -0.00173 -0.00669 0.00179 -0.00463 0.75883 D232 2.73728 0.00228 0.01376 -0.00056 0.01294 2.75023 D233 -2.75880 -0.00135 -0.00860 0.00333 -0.00686 -2.76566 D234 0.30475 -0.00119 -0.02016 -0.00822 -0.02752 0.27723 D235 -0.92153 -0.00036 -0.01644 -0.00639 -0.02068 -0.94221 D236 0.90859 0.00048 0.00820 -0.01835 -0.00893 0.89966 D237 -1.41759 -0.00178 -0.01983 -0.01018 -0.02947 -1.44706 D238 1.42404 -0.00211 -0.03349 -0.00624 -0.03593 1.38811 D239 -2.70832 0.00053 -0.00669 -0.00998 -0.01551 -2.72383 D240 2.82173 0.00030 -0.00264 -0.01360 -0.01497 2.80677 D241 1.01809 0.00048 0.01808 -0.00362 0.01663 1.03472 D242 -0.18645 0.00032 0.00436 0.00266 0.01143 -0.17503 D243 -0.80581 -0.00109 -0.01148 0.00448 -0.00372 -0.80953 D244 -1.30053 -0.00327 -0.04054 0.01004 -0.02752 -1.32805 D245 -2.79204 0.00005 0.00611 0.00025 0.01008 -2.78196 D246 2.74206 -0.00140 -0.01051 0.00478 -0.00222 2.73984 D247 0.03586 -0.00363 -0.05691 -0.02449 -0.08313 -0.04727 D248 2.93296 0.00738 0.10660 0.04775 0.15373 3.08669 D249 -2.90458 -0.01145 -0.17918 -0.08815 -0.26988 3.10873 D250 -0.00748 -0.00044 -0.01566 -0.01590 -0.03301 -0.04050 D251 -0.01629 0.00299 0.03892 0.02154 0.06218 0.04589 D252 -2.92091 -0.00751 -0.11572 -0.05008 -0.16730 -3.08822 D253 2.90847 0.01203 0.18897 0.08140 0.27217 -3.10255 D254 0.00384 0.00153 0.03434 0.00977 0.04268 0.04652 D255 0.04328 -0.00191 -0.05358 -0.00618 -0.05918 -0.01590 D256 2.90126 0.00602 0.08900 0.04748 0.13797 3.03922 D257 -2.78606 -0.00842 -0.13844 -0.05985 -0.19991 -2.98597 D258 0.07192 -0.00049 0.00414 -0.00619 -0.00277 0.06915 D259 -0.05891 0.00250 0.05838 0.00940 0.06856 0.00965 D260 -2.88229 -0.00583 -0.07543 -0.05298 -0.13054 -3.01283 D261 2.77668 0.00892 0.14132 0.06379 0.20629 2.98297 D262 -0.04670 0.00059 0.00751 0.00142 0.00720 -0.03950 D263 -0.01132 0.00059 0.02667 0.00124 0.02755 0.01623 D264 2.83969 0.00808 0.13457 0.05577 0.19204 3.03173 D265 -2.87169 -0.00738 -0.11279 -0.05296 -0.16773 -3.03942 D266 -0.02068 0.00011 -0.00489 0.00157 -0.00324 -0.02392 D267 -0.02607 0.00117 0.01222 0.00430 0.01597 -0.01010 D268 2.80614 0.00814 0.11748 0.05937 0.17777 2.98391 D269 -2.87277 -0.00666 -0.10170 -0.04973 -0.15218 -3.02495 D270 -0.04056 0.00032 0.00356 0.00533 0.00962 -0.03094 D271 0.05201 -0.00216 -0.04179 -0.00877 -0.05170 0.00031 D272 2.88497 0.00573 0.08540 0.05273 0.14038 3.02535 D273 -2.79639 -0.00849 -0.13778 -0.06320 -0.20299 -2.99938 D274 0.03657 -0.00061 -0.01059 -0.00171 -0.01091 0.02566 Item Value Threshold Converged? Maximum Force 0.018054 0.000450 NO RMS Force 0.004114 0.000300 NO Maximum Displacement 0.580767 0.001800 NO RMS Displacement 0.079390 0.001200 NO Predicted change in Energy=-9.336435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.281984 -0.252632 -0.005577 2 6 0 0.660601 0.016075 -0.003080 3 6 0 1.553787 -0.237723 1.157124 4 6 0 2.215078 -1.488830 1.223756 5 6 0 2.515282 -2.147814 0.022226 6 6 0 2.199138 -1.511785 -1.194477 7 6 0 1.543447 -0.264686 -1.161264 8 6 0 4.931540 0.236209 -1.136497 9 6 0 5.347651 -0.375187 0.055306 10 6 0 4.862798 0.385709 1.143151 11 6 0 4.159086 1.488596 0.619983 12 6 0 4.200823 1.397059 -0.780454 13 6 0 -0.660601 -0.016075 0.003080 14 6 0 -1.553787 0.237723 -1.157124 15 6 0 -1.543447 0.264686 1.161264 16 26 0 -3.281984 0.252632 0.005577 17 6 0 -2.215078 1.488830 -1.223756 18 6 0 -2.199138 1.511785 1.194477 19 6 0 -2.515282 2.147814 -0.022226 20 6 0 -4.931540 -0.236209 1.136497 21 6 0 -5.347651 0.375187 -0.055306 22 6 0 -4.862798 -0.385709 -1.143151 23 6 0 -4.159086 -1.488596 -0.619983 24 6 0 -4.200823 -1.397059 0.780454 25 1 0 1.425439 0.337993 2.061083 26 1 0 2.469125 -1.929778 2.173920 27 1 0 2.969242 -3.118338 0.011883 28 1 0 2.457209 -1.990606 -2.124830 29 1 0 1.403131 0.282130 -2.080276 30 1 0 5.245017 -0.017899 -2.132813 31 1 0 5.997593 -1.227896 0.132481 32 1 0 5.098931 0.220087 2.176276 33 1 0 3.777834 2.336131 1.160794 34 1 0 3.839370 2.146743 -1.448128 35 1 0 -1.425439 -0.337993 -2.061083 36 1 0 -1.403131 -0.282130 2.080276 37 1 0 -2.469125 1.929778 -2.173920 38 1 0 -2.457209 1.990606 2.124830 39 1 0 -2.969242 3.118338 -0.011883 40 1 0 -5.245017 0.017899 2.132813 41 1 0 -5.997593 1.227896 -0.132481 42 1 0 -5.098931 -0.220087 -2.176276 43 1 0 -3.777834 -2.336131 -1.160794 44 1 0 -3.839370 -2.146743 1.448128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.635120 0.000000 3 C 2.082969 1.486024 0.000000 4 C 2.043950 2.487221 1.416691 0.000000 5 C 2.044583 2.850070 2.420931 1.402874 0.000000 6 C 2.042426 2.474041 2.751315 2.418395 1.408846 7 C 2.087647 1.483116 2.318568 2.763682 2.427196 8 C 2.058878 4.424252 4.110294 3.990704 3.586713 9 C 2.070195 4.703715 3.953012 3.523988 3.341499 10 C 2.055730 4.371376 3.367256 3.245121 3.631259 11 C 2.047561 3.846547 3.171164 3.606768 4.035205 12 C 2.041122 3.878736 3.665176 4.035888 4.006428 13 C 3.949685 1.321608 2.506883 3.453779 3.825037 14 C 4.995117 2.506883 3.903692 4.780578 4.861994 15 C 4.991384 2.505061 3.137721 4.147919 4.857040 16 Fe 6.583395 3.949685 4.995117 5.893585 6.274609 17 C 5.893585 3.453779 4.780578 5.872228 6.095405 18 C 5.881836 3.442296 4.140848 5.337588 6.082153 19 C 6.274609 3.825037 4.861994 6.095405 6.615207 20 C 8.292562 5.712646 6.485360 7.256088 7.768590 21 C 8.652585 6.019201 7.033882 7.893379 8.258163 22 C 8.224917 5.654125 6.818044 7.544233 7.674580 23 C 7.568001 5.086649 6.112260 6.635461 6.737521 24 C 7.610517 5.122921 5.882302 6.431853 6.800339 25 H 2.840190 2.224719 1.079381 2.159149 3.394691 26 H 2.867711 3.434594 2.175952 1.077862 2.163205 27 H 2.882774 3.892890 3.407790 2.166264 1.071496 28 H 2.862174 3.428759 3.828836 3.394618 2.153587 29 H 2.849637 2.221908 3.282331 3.835646 3.400297 30 H 2.904088 5.055074 4.949462 4.755073 4.078257 31 H 2.888725 5.481726 4.666663 3.945426 3.603456 32 H 2.878409 4.948735 3.717029 3.484867 4.113651 33 H 2.882357 4.056403 3.401636 4.132372 4.795429 34 H 2.854581 4.090535 4.206769 4.795277 4.728463 35 H 5.137336 2.951661 4.386650 5.036661 4.810916 36 H 5.128543 2.947591 3.097991 3.909116 4.803156 37 H 6.522261 4.262627 5.654887 6.721075 6.803979 38 H 6.519899 4.259990 4.689350 5.894801 6.802435 39 H 7.102205 4.774922 5.752176 7.044855 7.603521 40 H 8.795205 6.279997 6.873212 7.664831 8.328693 41 H 9.397798 6.768811 7.799645 8.756023 9.159060 42 H 8.657524 6.160419 7.441137 8.164843 8.156334 43 H 7.450942 5.154890 6.180797 6.505306 6.406115 44 H 7.510965 5.199378 5.728454 6.094222 6.512665 6 7 8 9 10 6 C 0.000000 7 C 1.409358 0.000000 8 C 3.244205 3.425009 0.000000 9 C 3.573087 3.995526 1.402622 0.000000 10 C 4.019959 4.092852 2.285579 1.413313 0.000000 11 C 4.016957 3.617791 2.291370 2.281498 1.408997 12 C 3.555212 3.157224 1.417140 2.270366 2.271848 13 C 3.442296 2.505061 5.712646 6.019201 5.654125 14 C 4.140848 3.137721 6.485360 7.033882 6.818044 15 C 4.765743 3.899139 6.870660 7.008553 6.407413 16 Fe 5.881836 4.991384 8.292562 8.652585 8.224917 17 C 5.337588 4.147919 7.256088 7.893379 7.544233 18 C 5.847556 4.765743 7.609671 7.862086 7.151337 19 C 6.082153 4.857040 7.768590 8.258163 7.674580 20 C 7.609671 6.870660 10.132621 10.336830 9.814065 21 C 7.862086 7.008553 10.336830 10.722163 10.280548 22 C 7.151337 6.407413 9.814065 10.280548 10.020452 23 C 6.384168 5.857459 9.267212 9.595507 9.381687 24 C 6.698733 6.168401 9.473242 9.630339 9.244405 25 H 3.823474 3.280345 4.746327 4.462680 3.558133 26 H 3.404954 3.840946 4.659813 3.897589 3.486207 27 H 2.151599 3.398896 4.052453 3.630922 4.140491 28 H 1.077695 2.177664 3.472437 3.964496 4.702492 29 H 2.153229 1.078554 3.652738 4.533432 4.729746 30 H 3.519878 3.834896 1.074934 2.219471 3.322789 31 H 4.033568 4.737190 2.211420 1.074938 2.216514 32 H 4.771808 4.900576 3.317038 2.216918 1.072631 33 H 4.779753 4.141098 3.319375 3.322300 2.231951 34 H 4.017403 3.341938 2.222630 3.300811 3.295962 35 H 3.907218 3.103116 6.449476 7.096142 7.094560 36 H 5.021195 4.380663 7.123507 7.048562 6.370720 37 H 5.881866 4.684216 7.662523 8.448923 8.194156 38 H 6.705677 5.647123 8.264851 8.414021 7.557902 39 H 7.039085 5.755892 8.484915 9.021083 8.375095 40 H 8.296157 7.550763 10.691040 10.801628 10.162806 41 H 8.707473 7.755867 11.019865 11.459481 10.967433 42 H 7.476244 6.719629 10.094537 10.683402 10.517681 43 H 6.033646 5.710247 9.081339 9.412688 9.347572 44 H 6.621942 6.271027 9.449212 9.459372 9.068299 11 12 13 14 15 11 C 0.000000 12 C 1.404046 0.000000 13 C 5.086649 5.122921 0.000000 14 C 6.112260 5.882302 1.486024 0.000000 15 C 5.857459 6.168401 1.483116 2.318568 0.000000 16 Fe 7.568001 7.610517 2.635120 2.082969 2.087647 17 C 6.635461 6.431853 2.487221 1.416691 2.763682 18 C 6.384168 6.698733 2.474041 2.751315 1.409358 19 C 6.737521 6.800339 2.850070 2.420931 2.427196 20 C 9.267212 9.473242 4.424252 4.110294 3.425009 21 C 9.595507 9.630339 4.703715 3.953012 3.995526 22 C 9.381687 9.244405 4.371376 3.367256 4.092852 23 C 8.921501 8.845385 3.846547 3.171164 3.617791 24 C 8.845385 8.990617 3.878736 3.665176 3.157224 25 H 3.297497 4.110804 2.951661 4.386650 3.103116 26 H 4.117763 4.774406 4.262627 5.654887 4.684216 27 H 4.796807 4.746936 4.774922 5.752176 5.755892 28 H 4.747128 4.040273 4.259990 4.689350 5.647123 29 H 4.042554 3.280196 2.947591 3.097991 4.380663 30 H 3.320641 2.218405 6.279997 6.873212 7.550763 31 H 3.316186 3.309413 6.768811 7.799645 7.755867 32 H 2.216860 3.306677 6.160419 7.441137 6.719629 33 H 1.075242 2.197549 5.154890 6.180797 5.710247 34 H 2.193732 1.066988 5.199378 5.728454 6.271027 35 H 6.458441 6.025383 2.224719 1.079381 3.280345 36 H 6.017158 6.512123 2.221908 3.282331 1.078554 37 H 7.206506 6.834745 3.434594 2.175952 3.840946 38 H 6.803818 7.288509 3.428759 3.828836 2.177664 39 H 7.339508 7.413727 3.892890 3.407790 3.398896 40 H 9.637881 9.980636 5.055074 4.949462 3.834896 41 H 10.187851 10.220380 5.481726 4.666663 4.737190 42 H 9.820873 9.541955 4.948735 3.717029 4.900576 43 H 8.988571 8.817048 4.056403 3.401636 4.141098 44 H 8.824784 9.064757 4.090535 4.206769 3.341938 16 17 18 19 20 16 Fe 0.000000 17 C 2.043950 0.000000 18 C 2.042426 2.418395 0.000000 19 C 2.044583 1.402874 1.408846 0.000000 20 C 2.058878 3.990704 3.244205 3.586713 0.000000 21 C 2.070195 3.523988 3.573087 3.341499 1.402622 22 C 2.055730 3.245121 4.019959 3.631259 2.285579 23 C 2.047561 3.606768 4.016957 4.035205 2.291370 24 C 2.041122 4.035888 3.555212 4.006428 1.417140 25 H 5.137336 5.036661 3.907218 4.810916 6.449476 26 H 6.522261 6.721075 5.881866 6.803979 7.662523 27 H 7.102205 7.044855 7.039085 7.603521 8.484915 28 H 6.519899 5.894801 6.705677 6.802435 8.264851 29 H 5.128543 3.909116 5.021195 4.803156 7.123507 30 H 8.795205 7.664831 8.296157 8.328693 10.691040 31 H 9.397798 8.756023 8.707473 9.159060 11.019865 32 H 8.657524 8.164843 7.476244 8.156334 10.094537 33 H 7.450942 6.505306 6.033646 6.406115 9.081339 34 H 7.510965 6.094222 6.621942 6.512665 9.449212 35 H 2.840190 2.159149 3.823474 3.394691 4.746327 36 H 2.849637 3.835646 2.153229 3.400297 3.652738 37 H 2.867711 1.077862 3.404954 2.163205 4.659813 38 H 2.862174 3.394618 1.077695 2.153587 3.472437 39 H 2.882774 2.166264 2.151599 1.071496 4.052453 40 H 2.904088 4.755073 3.519878 4.078257 1.074934 41 H 2.888725 3.945426 4.033568 3.603456 2.211420 42 H 2.878409 3.484867 4.771808 4.113651 3.317038 43 H 2.882357 4.132372 4.779753 4.795429 3.319375 44 H 2.854581 4.795277 4.017403 4.728463 2.222630 21 22 23 24 25 21 C 0.000000 22 C 1.413313 0.000000 23 C 2.281498 1.408997 0.000000 24 C 2.270366 2.271848 1.404046 0.000000 25 H 7.096142 7.094560 6.458441 6.025383 0.000000 26 H 8.448923 8.194156 7.206506 6.834745 2.498960 27 H 9.021083 8.375095 7.339508 7.413727 4.304506 28 H 8.414021 7.557902 6.803818 7.288509 4.899876 29 H 7.048562 6.370720 6.017158 6.512123 4.141795 30 H 10.801628 10.162806 9.637881 9.980636 5.683713 31 H 11.459481 10.967433 10.187851 10.220380 5.203470 32 H 10.683402 10.517681 9.820873 9.541955 3.677188 33 H 9.412688 9.347572 8.988571 8.817048 3.215096 34 H 9.459372 9.068299 8.824784 9.064757 4.627440 35 H 4.462680 3.558133 3.297497 4.110804 5.057342 36 H 4.533432 4.729746 4.042554 3.280196 2.895812 37 H 3.897589 3.486207 4.117763 4.774406 5.969645 38 H 3.964496 4.702492 4.747128 4.040273 4.220207 39 H 3.630922 4.140491 4.796807 4.746936 5.598279 40 H 2.219471 3.322789 3.320641 2.218405 6.678516 41 H 1.074938 2.216514 3.316186 3.309413 7.791344 42 H 2.216918 1.072631 2.216860 3.306677 7.799619 43 H 3.322300 2.231951 1.075242 2.197549 6.678733 44 H 3.300811 3.295962 2.193732 1.066988 5.853874 26 27 28 29 30 26 H 0.000000 27 H 2.517379 0.000000 28 H 4.299197 2.469716 0.000000 29 H 4.911931 4.288707 2.505672 0.000000 30 H 5.468894 4.403588 3.415188 3.853941 0.000000 31 H 4.136448 3.572006 4.267493 5.318415 2.676195 32 H 3.396734 4.512788 5.510478 5.637465 4.318127 33 H 4.575711 5.632500 5.591067 4.512501 4.306034 34 H 5.622707 5.532615 4.414289 3.132356 2.670264 35 H 5.969645 5.598279 4.220207 2.895812 6.678516 36 H 4.209262 5.607136 5.958526 5.050117 7.875138 37 H 7.627988 7.735441 6.296077 4.209262 7.956325 38 H 6.296077 7.746756 7.619787 5.958526 9.026954 39 H 7.735441 8.611753 7.746756 5.607136 9.044798 40 H 7.956325 9.044798 9.026954 7.875138 11.324206 41 H 9.326076 9.965677 9.263470 7.710972 11.486932 42 H 8.895095 8.847786 7.760969 6.522135 10.346014 43 H 7.092950 6.892754 6.318585 5.877341 9.366475 44 H 6.353814 7.025952 7.241361 6.769998 9.994058 31 32 33 34 35 31 H 0.000000 32 H 2.661080 0.000000 33 H 4.322851 2.693352 0.000000 34 H 4.306325 4.293576 2.616510 0.000000 35 H 7.791344 7.799619 6.678733 5.853874 0.000000 36 H 7.710972 6.522135 5.877341 6.769998 4.141795 37 H 9.326076 8.895095 7.092950 6.353814 2.498960 38 H 9.263470 7.760969 6.318585 7.241361 4.899876 39 H 9.965677 8.847786 6.892754 7.025952 4.304506 40 H 11.486932 10.346014 9.366475 9.994058 5.683713 41 H 12.246861 11.378878 9.922687 9.966998 5.203470 42 H 11.378878 11.096614 9.821774 9.274983 3.677188 43 H 9.922687 9.821774 9.181936 8.843106 3.215096 44 H 9.966998 9.274983 8.843106 9.262039 4.627440 36 37 38 39 40 36 H 0.000000 37 H 4.911931 0.000000 38 H 2.505672 4.299197 0.000000 39 H 4.288707 2.517379 2.469716 0.000000 40 H 3.853941 5.468894 3.415188 4.403588 0.000000 41 H 5.318415 4.136448 4.267493 3.572006 2.676195 42 H 5.637465 3.396734 5.510478 4.512788 4.318127 43 H 4.512501 4.575711 5.591067 5.632500 4.306034 44 H 3.132356 5.622707 4.414289 5.532615 2.670264 41 42 43 44 41 H 0.000000 42 H 2.661080 0.000000 43 H 4.322851 2.693352 0.000000 44 H 4.306325 4.293576 2.616510 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.281984 -0.252632 -0.005577 2 6 0 0.660601 0.016075 -0.003080 3 6 0 1.553787 -0.237723 1.157124 4 6 0 2.215078 -1.488830 1.223756 5 6 0 2.515282 -2.147814 0.022226 6 6 0 2.199138 -1.511785 -1.194477 7 6 0 1.543447 -0.264686 -1.161264 8 6 0 4.931540 0.236209 -1.136497 9 6 0 5.347651 -0.375187 0.055306 10 6 0 4.862798 0.385709 1.143151 11 6 0 4.159086 1.488596 0.619983 12 6 0 4.200823 1.397059 -0.780454 13 6 0 -0.660601 -0.016075 0.003080 14 6 0 -1.553787 0.237723 -1.157124 15 6 0 -1.543447 0.264686 1.161264 16 26 0 -3.281984 0.252632 0.005577 17 6 0 -2.215078 1.488830 -1.223756 18 6 0 -2.199138 1.511785 1.194477 19 6 0 -2.515282 2.147814 -0.022226 20 6 0 -4.931540 -0.236209 1.136497 21 6 0 -5.347651 0.375187 -0.055306 22 6 0 -4.862798 -0.385709 -1.143151 23 6 0 -4.159086 -1.488596 -0.619983 24 6 0 -4.200823 -1.397059 0.780454 25 1 0 1.425439 0.337993 2.061083 26 1 0 2.469125 -1.929778 2.173920 27 1 0 2.969242 -3.118338 0.011883 28 1 0 2.457209 -1.990606 -2.124830 29 1 0 1.403131 0.282130 -2.080276 30 1 0 5.245017 -0.017899 -2.132813 31 1 0 5.997593 -1.227896 0.132481 32 1 0 5.098931 0.220087 2.176276 33 1 0 3.777834 2.336131 1.160794 34 1 0 3.839370 2.146743 -1.448128 35 1 0 -1.425439 -0.337993 -2.061083 36 1 0 -1.403131 -0.282130 2.080276 37 1 0 -2.469125 1.929778 -2.173920 38 1 0 -2.457209 1.990606 2.124830 39 1 0 -2.969242 3.118338 -0.011883 40 1 0 -5.245017 0.017899 2.132813 41 1 0 -5.997593 1.227896 -0.132481 42 1 0 -5.098931 -0.220087 -2.176276 43 1 0 -3.777834 -2.336131 -1.160794 44 1 0 -3.839370 -2.146743 1.448128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7471695 0.1017571 0.0995269 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2940.4557822455 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2940.4113428319 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66459 LenP2D= 140337. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 2.95D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000018 -0.000049 0.002035 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.85187238 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0024 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66459 LenP2D= 140337. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.002786105 -0.005700222 0.000852963 2 6 0.030120860 -0.042830550 0.001980840 3 6 -0.003252608 0.000336168 -0.004448313 4 6 -0.013555921 0.009109474 0.003659721 5 6 -0.008793373 -0.007398289 -0.003486915 6 6 -0.009577772 0.002974351 -0.001289417 7 6 -0.004507656 0.002506885 0.004050342 8 6 0.005505011 0.009188782 -0.006268126 9 6 0.008612677 -0.004386582 0.005837143 10 6 0.009132088 -0.000999747 0.004047174 11 6 0.003698075 0.012493700 0.000309817 12 6 0.006019675 0.006550445 -0.003945439 13 6 -0.030120860 0.042830550 -0.001980840 14 6 0.003252608 -0.000336168 0.004448313 15 6 0.004507656 -0.002506885 -0.004050342 16 26 0.002786105 0.005700222 -0.000852963 17 6 0.013555921 -0.009109474 -0.003659721 18 6 0.009577772 -0.002974351 0.001289417 19 6 0.008793373 0.007398289 0.003486915 20 6 -0.005505011 -0.009188782 0.006268126 21 6 -0.008612677 0.004386582 -0.005837143 22 6 -0.009132088 0.000999747 -0.004047174 23 6 -0.003698075 -0.012493700 -0.000309817 24 6 -0.006019675 -0.006550445 0.003945439 25 1 0.001280179 0.000008309 0.003200976 26 1 0.009520237 0.002572630 0.001491528 27 1 0.007271923 -0.003316375 0.001531712 28 1 0.008723200 0.003611817 -0.002646581 29 1 0.001414043 0.000411623 -0.003674892 30 1 -0.004856870 -0.005357021 -0.001921562 31 1 -0.002773515 -0.004851915 0.000199414 32 1 -0.003900017 -0.003735299 0.003890152 33 1 -0.006152865 -0.003095771 0.003149322 34 1 -0.007316358 0.001831739 -0.006144838 35 1 -0.001280179 -0.000008309 -0.003200976 36 1 -0.001414043 -0.000411623 0.003674892 37 1 -0.009520237 -0.002572630 -0.001491528 38 1 -0.008723200 -0.003611817 0.002646581 39 1 -0.007271923 0.003316375 -0.001531712 40 1 0.004856870 0.005357021 0.001921562 41 1 0.002773515 0.004851915 -0.000199414 42 1 0.003900017 0.003735299 -0.003890152 43 1 0.006152865 0.003095771 -0.003149322 44 1 0.007316358 -0.001831739 0.006144838 ------------------------------------------------------------------- Cartesian Forces: Max 0.042830550 RMS 0.008354407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023087371 RMS 0.002353022 Search for a local minimum. Step number 6 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.44D-02 DEPred=-9.34D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.75D+00 DXNew= 1.4270D+00 5.2628D+00 Trust test= 1.01D+00 RLast= 1.75D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00575 0.00679 0.01908 0.01961 Eigenvalues --- 0.02179 0.02180 0.02449 0.02455 0.02688 Eigenvalues --- 0.02693 0.02714 0.03128 0.03150 0.03269 Eigenvalues --- 0.03270 0.03373 0.03391 0.03404 0.03407 Eigenvalues --- 0.03489 0.03492 0.03521 0.03527 0.03641 Eigenvalues --- 0.03651 0.03709 0.03731 0.03739 0.03773 Eigenvalues --- 0.03832 0.03926 0.03999 0.04036 0.04070 Eigenvalues --- 0.04089 0.04150 0.04160 0.04227 0.04263 Eigenvalues --- 0.04410 0.04419 0.04609 0.04646 0.04691 Eigenvalues --- 0.04696 0.04803 0.04805 0.05263 0.05285 Eigenvalues --- 0.05294 0.05335 0.05498 0.05507 0.05740 Eigenvalues --- 0.05753 0.05893 0.06365 0.06384 0.09566 Eigenvalues --- 0.09607 0.10294 0.10305 0.11268 0.11275 Eigenvalues --- 0.11652 0.11671 0.12399 0.12413 0.13272 Eigenvalues --- 0.13292 0.14095 0.14127 0.15219 0.15279 Eigenvalues --- 0.15901 0.16006 0.16281 0.16356 0.17813 Eigenvalues --- 0.18493 0.20075 0.20078 0.22888 0.23779 Eigenvalues --- 0.24360 0.24558 0.25547 0.26073 0.26806 Eigenvalues --- 0.27718 0.27780 0.29162 0.29558 0.30825 Eigenvalues --- 0.32243 0.32288 0.33341 0.33379 0.36577 Eigenvalues --- 0.37180 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37654 Eigenvalues --- 0.41346 0.43553 0.44322 0.47209 0.48282 Eigenvalues --- 0.50375 RFO step: Lambda=-2.59689284D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.43786. Iteration 1 RMS(Cart)= 0.05169923 RMS(Int)= 0.00514553 Iteration 2 RMS(Cart)= 0.00519566 RMS(Int)= 0.00273224 Iteration 3 RMS(Cart)= 0.00007277 RMS(Int)= 0.00273204 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00273204 ClnCor: largest displacement from symmetrization is 8.09D-05 for atom 38. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93624 -0.00074 0.00838 0.00405 0.01178 3.94802 R2 3.86251 -0.00026 -0.03323 0.00939 -0.02547 3.83703 R3 3.86370 0.00175 -0.00247 0.01486 0.01232 3.87603 R4 3.85963 0.00001 -0.01504 0.00565 -0.01001 3.84962 R5 3.94508 -0.00106 0.00613 -0.00138 0.00406 3.94915 R6 3.89072 0.00332 -0.02006 0.02590 0.00581 3.89652 R7 3.91210 0.00379 -0.00862 0.01743 0.00904 3.92114 R8 3.88477 0.00393 -0.02064 0.02699 0.00608 3.89085 R9 3.86933 0.00405 -0.01704 0.03108 0.01395 3.88328 R10 3.85716 0.00554 0.00673 0.03570 0.04267 3.89983 R11 2.80818 -0.00191 -0.00199 -0.01408 -0.01302 2.79516 R12 2.80268 -0.00073 -0.00590 -0.00680 -0.00967 2.79302 R13 2.49748 0.02309 -0.04748 0.11726 0.06977 2.56725 R14 2.67716 -0.00430 0.01550 -0.01997 -0.00418 2.67298 R15 2.03974 0.00253 -0.00880 0.01339 0.00459 2.04433 R16 2.65105 0.00598 -0.03437 0.05201 0.01659 2.66764 R17 2.03686 0.00250 -0.00491 0.01047 0.00557 2.04243 R18 2.66233 0.00456 -0.01732 0.02773 0.00974 2.67207 R19 2.02483 0.00607 -0.01117 0.02336 0.01219 2.03703 R20 2.66330 -0.00160 0.00838 -0.00874 -0.00004 2.66326 R21 2.03655 0.00277 -0.00567 0.01148 0.00581 2.04236 R22 2.03817 0.00316 -0.00933 0.01502 0.00569 2.04386 R23 2.65057 0.00699 -0.01615 0.03330 0.01670 2.66727 R24 2.67801 0.00307 -0.04137 0.05686 0.01562 2.69363 R25 2.03133 0.00163 -0.00351 0.00665 0.00314 2.03447 R26 2.67077 0.00168 -0.00603 0.01115 0.00400 2.67478 R27 2.03134 0.00218 -0.00463 0.00884 0.00421 2.03555 R28 2.66262 0.00696 -0.03188 0.05134 0.01986 2.68247 R29 2.02698 0.00347 -0.00693 0.01356 0.00663 2.03361 R30 2.65326 0.00588 -0.02129 0.03209 0.01179 2.66505 R31 2.03191 0.00133 -0.00314 0.00575 0.00262 2.03453 R32 2.01631 0.00761 -0.01378 0.02915 0.01537 2.03168 R33 2.80818 -0.00191 -0.00199 -0.01407 -0.01302 2.79516 R34 2.80268 -0.00072 -0.00590 -0.00679 -0.00967 2.79302 R35 3.93624 -0.00074 0.00838 0.00406 0.01178 3.94802 R36 2.67716 -0.00430 0.01550 -0.01998 -0.00418 2.67298 R37 2.03974 0.00253 -0.00880 0.01339 0.00459 2.04433 R38 3.94508 -0.00105 0.00613 -0.00134 0.00406 3.94915 R39 2.66330 -0.00163 0.00838 -0.00877 -0.00004 2.66326 R40 2.03817 0.00316 -0.00933 0.01502 0.00569 2.04386 R41 3.86251 -0.00026 -0.03323 0.00938 -0.02547 3.83703 R42 3.85963 0.00001 -0.01504 0.00564 -0.01001 3.84962 R43 3.86370 0.00176 -0.00247 0.01485 0.01232 3.87603 R44 3.89072 0.00332 -0.02006 0.02588 0.00581 3.89652 R45 3.91210 0.00379 -0.00862 0.01743 0.00904 3.92114 R46 3.88477 0.00394 -0.02064 0.02700 0.00608 3.89085 R47 3.86933 0.00405 -0.01704 0.03107 0.01395 3.88328 R48 3.85716 0.00554 0.00673 0.03569 0.04267 3.89983 R49 2.65105 0.00597 -0.03437 0.05201 0.01659 2.66764 R50 2.03686 0.00250 -0.00491 0.01047 0.00557 2.04243 R51 2.66233 0.00456 -0.01732 0.02774 0.00974 2.67207 R52 2.03655 0.00277 -0.00567 0.01148 0.00581 2.04236 R53 2.02483 0.00607 -0.01117 0.02336 0.01219 2.03703 R54 2.65057 0.00699 -0.01615 0.03330 0.01670 2.66727 R55 2.67801 0.00309 -0.04137 0.05687 0.01562 2.69363 R56 2.03133 0.00163 -0.00351 0.00665 0.00314 2.03447 R57 2.67077 0.00168 -0.00603 0.01114 0.00400 2.67478 R58 2.03134 0.00218 -0.00463 0.00884 0.00421 2.03555 R59 2.66262 0.00696 -0.03188 0.05134 0.01986 2.68247 R60 2.02698 0.00347 -0.00693 0.01356 0.00663 2.03361 R61 2.65326 0.00587 -0.02129 0.03209 0.01179 2.66505 R62 2.03191 0.00133 -0.00314 0.00575 0.00262 2.03453 R63 2.01631 0.00761 -0.01378 0.02915 0.01537 2.03168 A1 1.25342 0.00049 -0.00293 0.00455 0.00155 1.25497 A2 1.46003 0.00055 -0.00199 0.00352 0.00117 1.46120 A3 1.17896 0.00007 -0.00339 0.00032 -0.00395 1.17501 A4 2.89456 -0.00016 -0.00504 0.00264 -0.00247 2.89210 A5 2.51815 -0.00077 0.00422 -0.00339 0.00112 2.51927 A6 1.90061 -0.00027 0.00060 -0.00030 0.00100 1.90161 A7 1.75054 -0.00048 0.00171 -0.00257 -0.00034 1.75020 A8 2.18905 -0.00017 0.00457 -0.00713 -0.00235 2.18670 A9 1.26663 0.00180 -0.00370 0.01255 0.00811 1.27474 A10 1.46537 0.00023 0.00132 0.00204 0.00237 1.46774 A11 2.67294 0.00120 -0.00093 0.00367 0.00276 2.67570 A12 2.05709 -0.00057 0.00106 -0.00460 -0.00320 2.05388 A13 1.82669 -0.00118 0.00103 -0.00850 -0.00652 1.82017 A14 2.15816 -0.00134 0.00327 -0.00911 -0.00497 2.15319 A15 1.25549 0.00055 -0.00162 0.00236 0.00051 1.25600 A16 2.12703 -0.00038 0.00718 -0.00724 -0.00001 2.12702 A17 1.89536 -0.00128 0.00829 -0.01049 -0.00226 1.89311 A18 2.17559 -0.00119 0.00515 -0.00802 -0.00272 2.17287 A19 2.80757 -0.00005 -0.00049 0.00124 0.00113 2.80869 A20 2.74696 -0.00063 0.00406 -0.00251 0.00092 2.74788 A21 1.82493 -0.00080 0.00351 -0.00661 -0.00277 1.82216 A22 2.10556 -0.00017 0.00218 -0.00363 -0.00144 2.10412 A23 2.75026 -0.00023 0.00214 -0.00338 -0.00141 2.74885 A24 2.76308 -0.00107 0.00346 -0.00673 -0.00341 2.75967 A25 2.11292 -0.00164 0.00920 -0.01021 -0.00140 2.11152 A26 1.94390 -0.00035 0.00036 -0.00082 0.00027 1.94417 A27 2.58091 0.00060 0.00031 0.00195 0.00272 2.58363 A28 2.82893 0.00058 -0.00476 0.00609 0.00133 2.83025 A29 2.13030 -0.00055 0.00062 -0.00247 -0.00188 2.12842 A30 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0.00000 3.14159 D104 0.50193 -0.00034 -0.02626 -0.00879 -0.03332 0.46862 D105 -2.62525 -0.00482 -0.10796 -0.03912 -0.14521 -2.77046 D106 -3.01026 0.00197 0.04875 0.00245 0.04914 -2.96111 D107 0.14574 -0.00250 -0.03296 -0.02789 -0.06275 0.08299 D108 0.04727 0.00087 0.03640 0.00287 0.03987 0.08714 D109 -3.08669 -0.00388 -0.06731 -0.02102 -0.08684 3.10966 D110 -3.10873 0.00535 0.11817 0.03327 0.15103 -2.95769 D111 0.04050 0.00060 0.01445 0.00939 0.02433 0.06482 D112 -0.04589 -0.00094 -0.02723 -0.00353 -0.03137 -0.07727 D113 3.10255 -0.00514 -0.11917 -0.03114 -0.15024 2.95231 D114 3.08822 0.00372 0.07326 0.01990 0.09361 -3.10135 D115 -0.04652 -0.00049 -0.01869 -0.00771 -0.02525 -0.07177 D116 -0.50472 0.00084 0.00564 0.01224 0.01632 -0.48840 D117 3.01578 -0.00194 -0.05932 -0.00375 -0.06136 2.95442 D118 2.62986 0.00514 0.09929 0.04049 0.13827 2.76813 D119 -0.13283 0.00236 0.03433 0.02449 0.06060 -0.07223 D120 0.01590 -0.00022 0.02591 -0.01197 0.01366 0.02956 D121 -3.03922 -0.00362 -0.06041 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-2.63306 -0.00079 -0.00641 0.00016 -0.00544 -2.63850 D158 -1.92364 0.00033 -0.01141 0.00857 -0.00188 -1.92552 D159 -1.32102 0.00099 -0.01964 0.01470 -0.00352 -1.32454 D160 2.45085 0.00006 0.00796 -0.00281 0.00480 2.45565 D161 3.11180 -0.00059 0.01121 -0.00767 0.00326 3.11506 D162 -2.48074 0.00048 0.00800 -0.00187 0.00578 -2.47496 D163 0.90567 0.00116 0.01791 0.00068 0.01799 0.92366 D164 -0.79153 -0.00092 0.01747 -0.01316 0.00383 -0.78770 D165 -0.36294 -0.00065 0.01282 -0.00949 0.00301 -0.35993 D166 0.34647 0.00046 0.00781 -0.00108 0.00658 0.35305 D167 0.94909 0.00112 -0.00042 0.00506 0.00494 0.95403 D168 -0.50193 0.00034 0.02626 0.00880 0.03332 -0.46862 D169 2.62525 0.00482 0.10796 0.03911 0.14521 2.77046 D170 3.01026 -0.00197 -0.04875 -0.00245 -0.04914 2.96111 D171 -0.14574 0.00251 0.03296 0.02786 0.06275 -0.08299 D172 -0.18107 0.00016 0.01097 -0.00638 0.00385 -0.17722 D173 -0.84422 0.00149 0.00559 0.00221 0.00676 -0.83746 D174 -1.52964 -0.00017 0.01284 -0.01052 0.00135 -1.52829 D175 2.69491 0.00002 0.00554 -0.00344 0.00128 2.69618 D176 3.07121 0.00146 -0.00021 0.00586 0.00523 3.07644 D177 1.25032 -0.00104 0.00605 -0.01152 -0.00655 1.24377 D178 1.35919 -0.00017 0.01069 -0.00834 0.00172 1.36091 D179 1.99055 0.00031 0.01238 -0.01082 0.00109 1.99164 D180 -2.45647 -0.00019 -0.00733 0.00341 -0.00365 -2.46012 D181 -3.11961 0.00114 -0.01272 0.01200 -0.00074 -3.12035 D182 2.47815 -0.00052 -0.00547 -0.00072 -0.00615 2.47200 D183 0.41951 -0.00033 -0.01277 0.00635 -0.00623 0.41328 D184 0.79581 0.00111 -0.01851 0.01566 -0.00227 0.79354 D185 -1.02508 -0.00139 -0.01226 -0.00173 -0.01405 -1.03913 D186 -0.91620 -0.00052 -0.00762 0.00145 -0.00579 -0.92199 D187 -0.28484 -0.00004 -0.00592 -0.00103 -0.00641 -0.29125 D188 0.50472 -0.00083 -0.00564 -0.01226 -0.01632 0.48840 D189 -2.62986 -0.00514 -0.09929 -0.04048 -0.13827 -2.76813 D190 -3.01578 0.00195 0.05932 0.00375 0.06136 -2.95442 D191 0.13283 -0.00236 -0.03433 -0.02447 -0.06060 0.07223 D192 3.09037 -0.00036 -0.00257 0.00244 0.00083 3.09120 D193 -2.50954 -0.00041 -0.00064 0.00149 0.00216 -2.50738 D194 -0.97542 0.00091 0.00024 0.01018 0.01106 -0.96436 D195 -0.48508 0.00023 0.00012 0.00326 0.00433 -0.48075 D196 0.22771 -0.00055 0.00164 -0.00132 0.00134 0.22905 D197 0.91216 0.00059 -0.00536 0.00706 0.00308 0.91524 D198 2.61936 0.00064 0.05324 0.00336 0.04820 2.66757 D199 -3.11861 0.00025 0.00270 0.00514 0.00779 -3.11082 D200 2.47463 0.00122 -0.00407 0.01096 0.00675 2.48139 D201 -0.18179 -0.00011 -0.00262 0.00638 0.00366 -0.17813 D202 0.51039 0.00095 -0.00323 0.00954 0.00620 0.51659 D203 0.96914 -0.00014 0.00316 0.00124 0.00361 0.97275 D204 -1.33919 -0.00014 0.00375 0.00422 0.00838 -1.33081 D205 -0.88693 -0.00014 0.00977 -0.00449 0.00527 -0.88166 D206 2.54484 -0.00031 -0.00837 -0.00113 -0.00846 2.53638 D207 -2.48870 -0.00048 -0.01095 -0.00240 -0.01320 -2.50190 D208 -0.66660 -0.00053 -0.01269 -0.00080 -0.01259 -0.67919 D209 0.06143 0.00032 -0.01159 0.00082 -0.01007 0.05136 D210 0.78557 -0.00052 -0.00623 -0.00530 -0.01123 0.77434 D211 1.35582 -0.00031 -0.00545 -0.00519 -0.01063 1.34520 D212 -1.24339 -0.00090 0.00812 -0.01806 -0.00923 -1.25263 D213 2.13609 -0.00048 -0.00504 0.00199 -0.00362 2.13247 D214 0.69055 0.00062 0.00741 0.00422 0.01107 0.70162 D215 -1.43059 -0.00113 0.00441 -0.00548 -0.00092 -1.43151 D216 -0.03267 0.00120 0.00316 0.00909 0.01145 -0.02121 D217 -0.73092 0.00027 0.00700 0.00402 0.01029 -0.72062 D218 -2.78769 0.00130 0.00221 0.01092 0.01247 -2.77521 D219 2.73484 0.00021 0.00694 0.00285 0.00890 2.74374 D220 -1.42931 0.00105 -0.01015 0.00808 -0.00188 -1.43119 D221 1.53652 -0.00084 0.00679 -0.01067 -0.00408 1.53244 D222 -0.70054 -0.00122 0.00013 -0.00872 -0.00789 -0.70843 D223 0.78955 0.00065 -0.00289 0.00280 -0.00015 0.78940 D224 0.04525 0.00000 -0.00319 0.00093 -0.00206 0.04319 D225 -2.74739 -0.00017 -0.00116 -0.00223 -0.00362 -2.75101 D226 2.77218 -0.00052 0.00061 -0.00090 -0.00064 2.77154 D227 -0.64684 0.00005 -0.00001 -0.00016 -0.00043 -0.64727 D228 -1.96153 0.00094 0.00727 0.00247 0.01008 -1.95145 D229 0.08243 -0.00135 0.00699 -0.00910 -0.00208 0.08035 D230 1.47471 0.00056 -0.00053 0.00395 0.00371 1.47842 D231 0.75883 0.00020 -0.00203 0.00342 0.00150 0.76033 D232 2.75023 0.00030 0.00567 -0.00240 0.00309 2.75332 D233 -2.76566 -0.00006 -0.00301 0.00569 0.00222 -2.76344 D234 0.27723 -0.00037 -0.01205 -0.00736 -0.01879 0.25843 D235 -0.94221 -0.00018 -0.00905 -0.00629 -0.01400 -0.95621 D236 0.89966 -0.00143 -0.00391 -0.01306 -0.01629 0.88337 D237 -1.44706 -0.00002 -0.01290 -0.00660 -0.01917 -1.46623 D238 1.38811 -0.00023 -0.01573 -0.00200 -0.01613 1.37198 D239 -2.72383 -0.00015 -0.00679 -0.00872 -0.01481 -2.73864 D240 2.80677 -0.00129 -0.00655 -0.01220 -0.01797 2.78880 D241 1.03472 -0.00022 0.00728 -0.00308 0.00460 1.03932 D242 -0.17503 0.00031 0.00500 0.00196 0.00835 -0.16667 D243 -0.80953 0.00060 -0.00163 0.00689 0.00607 -0.80346 D244 -1.32805 0.00059 -0.01205 0.01551 0.00446 -1.32358 D245 -2.78196 -0.00027 0.00441 0.00126 0.00662 -2.77534 D246 2.73984 0.00055 -0.00097 0.00737 0.00752 2.74736 D247 -0.04727 -0.00087 -0.03640 -0.00287 -0.03987 -0.08714 D248 3.08669 0.00388 0.06731 0.02102 0.08684 -3.10966 D249 3.10873 -0.00535 -0.11817 -0.03325 -0.15103 2.95769 D250 -0.04050 -0.00061 -0.01445 -0.00936 -0.02433 -0.06482 D251 0.04589 0.00093 0.02723 0.00354 0.03137 0.07727 D252 -3.08822 -0.00372 -0.07326 -0.01989 -0.09361 3.10135 D253 -3.10255 0.00514 0.11917 0.03112 0.15024 -2.95231 D254 0.04652 0.00049 0.01869 0.00769 0.02525 0.07177 D255 -0.01590 0.00022 -0.02591 0.01199 -0.01366 -0.02956 D256 3.03922 0.00362 0.06041 0.02540 0.08617 3.12539 D257 -2.98597 -0.00414 -0.08753 -0.02387 -0.11162 -3.09760 D258 0.06915 -0.00073 -0.00121 -0.01046 -0.01179 0.05736 D259 0.00965 -0.00006 0.03002 -0.01225 0.01783 0.02748 D260 -3.01283 -0.00414 -0.05716 -0.03152 -0.08908 -3.10191 D261 2.98297 0.00429 0.09033 0.02293 0.11362 3.09660 D262 -0.03950 0.00021 0.00315 0.00366 0.00671 -0.03280 D263 0.01623 -0.00033 0.01206 -0.00747 0.00429 0.02052 D264 3.03173 0.00372 0.08409 0.01715 0.10159 3.13332 D265 -3.03942 -0.00379 -0.07344 -0.02100 -0.09491 -3.13433 D266 -0.02392 0.00026 -0.00142 0.00363 0.00238 -0.02154 D267 -0.01010 0.00027 0.00699 -0.00018 0.00675 -0.00335 D268 2.98391 0.00443 0.07784 0.03113 0.10871 3.09262 D269 -3.02495 -0.00371 -0.06663 -0.02453 -0.09108 -3.11603 D270 -0.03094 0.00045 0.00421 0.00679 0.01088 -0.02006 D271 0.00031 -0.00015 -0.02264 0.00765 -0.01521 -0.01490 D272 3.02535 0.00386 0.06147 0.02665 0.08935 3.11470 D273 -2.99938 -0.00417 -0.08888 -0.02278 -0.11281 -3.11219 D274 0.02566 -0.00017 -0.00478 -0.00378 -0.00825 0.01741 Item Value Threshold Converged? Maximum Force 0.023087 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.344849 0.001800 NO RMS Displacement 0.052227 0.001200 NO Predicted change in Energy=-2.753265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.299589 -0.289549 -0.005542 2 6 0 0.674047 -0.084012 -0.001640 3 6 0 1.564223 -0.311361 1.157559 4 6 0 2.270803 -1.534873 1.224735 5 6 0 2.575158 -2.208266 0.021957 6 6 0 2.249817 -1.566970 -1.195534 7 6 0 1.557428 -0.339995 -1.158619 8 6 0 4.937710 0.239479 -1.140589 9 6 0 5.372125 -0.368546 0.056825 10 6 0 4.868582 0.381128 1.146723 11 6 0 4.138426 1.478839 0.620515 12 6 0 4.190111 1.400341 -0.786635 13 6 0 -0.674047 0.084012 0.001640 14 6 0 -1.564223 0.311361 -1.157559 15 6 0 -1.557428 0.339995 1.158619 16 26 0 -3.299589 0.289549 0.005542 17 6 0 -2.270803 1.534873 -1.224735 18 6 0 -2.249817 1.566970 1.195534 19 6 0 -2.575158 2.208266 -0.021957 20 6 0 -4.937710 -0.239479 1.140589 21 6 0 -5.372125 0.368546 -0.056825 22 6 0 -4.868582 -0.381128 -1.146723 23 6 0 -4.138426 -1.478839 -0.620515 24 6 0 -4.190111 -1.400341 0.786635 25 1 0 1.481938 0.283209 2.057575 26 1 0 2.651611 -1.905029 2.166073 27 1 0 3.136701 -3.128388 0.017927 28 1 0 2.628588 -1.975482 -2.121665 29 1 0 1.468119 0.227466 -2.075019 30 1 0 5.182210 -0.066278 -2.143481 31 1 0 5.973251 -1.259003 0.134428 32 1 0 5.035982 0.170054 2.188596 33 1 0 3.660745 2.268148 1.175438 34 1 0 3.747478 2.108246 -1.464006 35 1 0 -1.481938 -0.283209 -2.057575 36 1 0 -1.468119 -0.227466 2.075019 37 1 0 -2.651611 1.905029 -2.166073 38 1 0 -2.628588 1.975482 2.121665 39 1 0 -3.136701 3.128388 -0.017927 40 1 0 -5.182210 0.066278 2.143481 41 1 0 -5.973251 1.259003 -0.134428 42 1 0 -5.035982 -0.170054 -2.188596 43 1 0 -3.660745 -2.268148 -1.175438 44 1 0 -3.747478 -2.108246 1.464006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.633577 0.000000 3 C 2.089204 1.479135 0.000000 4 C 2.030471 2.481657 1.414479 0.000000 5 C 2.051105 2.850830 2.431014 1.411653 0.000000 6 C 2.037132 2.471355 2.753841 2.420573 1.413998 7 C 2.089798 1.478001 2.316364 2.759893 2.433098 8 C 2.061952 4.425006 4.118899 3.981894 3.595083 9 C 2.074979 4.707050 3.964216 3.513194 3.347956 10 C 2.058947 4.373696 3.376159 3.228870 3.637287 11 C 2.054943 3.851169 3.181156 3.596604 4.049298 12 C 2.063701 3.896438 3.688509 4.042874 4.035336 13 C 3.991163 1.358529 2.549964 3.576156 3.976466 14 C 5.034371 2.549964 3.941411 4.877635 4.987408 15 C 5.034104 2.550580 3.188881 4.263197 4.986371 16 Fe 6.624546 3.991163 5.034371 5.987003 6.383729 17 C 5.987003 3.576156 4.877635 6.004118 6.248893 18 C 5.973704 3.564821 4.251642 5.482543 6.237793 19 C 6.383729 3.976466 4.987408 6.248893 6.784794 20 C 8.316803 5.728933 6.502352 7.324465 7.846696 21 C 8.696800 6.063337 7.074597 7.979959 8.354967 22 C 8.248012 5.667471 6.833415 7.610897 7.753290 23 C 7.557557 5.048608 6.086440 6.669805 6.783586 24 C 7.612950 5.100405 5.868204 6.477148 6.856117 25 H 2.808622 2.242299 1.081810 2.149734 3.397987 26 H 2.783085 3.453381 2.176992 1.080809 2.166802 27 H 2.843605 3.915772 3.421563 2.178406 1.077948 28 H 2.787577 3.448535 3.828248 3.394192 2.156886 29 H 2.811462 2.241979 3.278586 3.826032 3.399358 30 H 2.857428 4.991125 4.903750 4.688064 4.009233 31 H 2.847438 5.429611 4.624322 3.869495 3.529984 32 H 2.835584 4.887552 3.653479 3.388513 4.050479 33 H 2.840240 3.979766 3.324093 4.049363 4.748399 34 H 2.842031 4.048516 4.182547 4.762584 4.713246 35 H 5.203256 2.985769 4.429105 5.140358 4.948769 36 H 5.202271 2.986966 3.169206 4.051152 4.948405 37 H 6.700809 4.438587 5.807940 6.896424 7.001841 38 H 6.693180 4.433660 4.872249 6.093530 6.999392 39 H 7.287542 4.984133 5.942417 7.247849 7.817083 40 H 8.757044 6.238580 6.828543 7.678228 8.357701 41 H 9.402137 6.782912 7.806970 8.810079 9.226142 42 H 8.617525 6.115113 7.401312 8.179405 8.183538 43 H 7.330059 4.993864 6.047494 6.440636 6.350105 44 H 7.424848 5.078929 5.615769 6.050265 6.485771 6 7 8 9 10 6 C 0.000000 7 C 1.409337 0.000000 8 C 3.238989 3.429639 0.000000 9 C 3.571195 4.003753 1.411458 0.000000 10 C 4.017361 4.098581 2.292737 1.415431 0.000000 11 C 4.017689 3.624228 2.297032 2.291853 1.419504 12 C 3.568875 3.177761 1.425408 2.288568 2.288447 13 C 3.564821 2.550580 5.728933 6.063337 5.667471 14 C 4.251642 3.188881 6.502352 7.074597 6.833415 15 C 4.865558 3.941357 6.890811 7.052282 6.426152 16 Fe 5.973704 5.034104 8.316803 8.696800 8.248012 17 C 5.482543 4.263197 7.324465 7.979959 7.610897 18 C 5.982097 4.865558 7.673347 7.945872 7.216662 19 C 6.237793 4.986371 7.846696 8.354967 7.753290 20 C 7.673347 6.890811 10.146778 10.367445 9.825913 21 C 7.945872 7.052282 10.367445 10.770104 10.311197 22 C 7.216662 6.426152 9.825913 10.311197 10.032612 23 C 6.414676 5.833461 9.251992 9.599069 9.365298 24 C 6.740136 6.159752 9.472081 9.645392 9.239222 25 H 3.820408 3.276886 4.708772 4.422821 3.508362 26 H 3.402371 3.834076 4.556224 3.769735 3.343733 27 H 2.167275 3.413722 3.991030 3.551811 4.073119 28 H 1.080772 2.179372 3.346731 3.854226 4.610157 29 H 2.145820 1.081563 3.593239 4.487901 4.686831 30 H 3.427770 3.766155 1.076597 2.229077 3.335263 31 H 3.965804 4.692125 2.223389 1.077166 2.221500 32 H 4.715114 4.854311 3.331359 2.224304 1.076139 33 H 4.724442 4.083403 3.333185 3.336506 2.240656 34 H 3.977722 3.299010 2.239094 3.329701 3.325014 35 H 4.039449 3.170030 6.505839 7.173294 7.144087 36 H 5.129701 4.429786 7.182814 7.133158 6.433188 37 H 6.084465 4.875562 7.837313 8.630803 8.357643 38 H 6.881251 5.800381 8.420504 8.588914 7.726580 39 H 7.242079 5.946907 8.648831 9.199688 8.543325 40 H 8.309726 7.516092 10.640860 10.767414 10.105003 41 H 8.759618 7.766394 11.004584 11.463117 10.952505 42 H 7.484678 6.675536 10.036960 10.649414 10.465589 43 H 5.952042 5.563037 8.956721 9.312342 9.228246 44 H 6.582832 6.176317 9.366334 9.390094 8.974081 11 12 13 14 15 11 C 0.000000 12 C 1.410285 0.000000 13 C 5.048608 5.100405 0.000000 14 C 6.086440 5.868204 1.479135 0.000000 15 C 5.833461 6.159752 1.478001 2.316364 0.000000 16 Fe 7.557557 7.612950 2.633577 2.089204 2.089798 17 C 6.669805 6.477148 2.481657 1.414479 2.759893 18 C 6.414676 6.740136 2.471355 2.753841 1.409337 19 C 6.783586 6.856117 2.850830 2.431014 2.433098 20 C 9.251992 9.472081 4.425006 4.118899 3.429639 21 C 9.599069 9.645392 4.707050 3.964216 4.003753 22 C 9.365298 9.239222 4.373696 3.376159 4.098581 23 C 8.876615 8.813728 3.851169 3.181156 3.624228 24 C 8.813728 8.974805 3.896438 3.688509 3.177761 25 H 3.248323 4.083101 2.985769 4.429105 3.170030 26 H 4.006237 4.691581 4.438587 5.807940 4.875562 27 H 4.753220 4.718726 4.984133 5.942417 5.946907 28 H 4.661705 3.951815 4.433660 4.872249 5.800381 29 H 3.995294 3.231843 2.986966 3.169206 4.429786 30 H 3.334148 2.230754 6.238580 6.828543 7.516092 31 H 3.331462 3.331674 6.782912 7.806970 7.766394 32 H 2.231010 3.328829 6.115113 7.401312 6.675536 33 H 1.076628 2.209762 4.993864 6.047494 5.563037 34 H 2.212288 1.075121 5.078929 5.615769 6.176317 35 H 6.470353 6.051592 2.242299 1.081810 3.276886 36 H 6.038246 6.546326 2.241979 3.278586 1.081563 37 H 7.351960 6.997623 3.453381 2.176992 3.834076 38 H 6.949287 7.435298 3.448535 3.828248 2.179372 39 H 7.487062 7.566983 3.915772 3.421563 3.413722 40 H 9.549294 9.909879 4.991125 4.903750 3.766155 41 H 10.142203 10.185248 5.429611 4.624322 4.692125 42 H 9.735488 9.463215 4.887552 3.653479 4.854311 43 H 8.836992 8.674383 3.979766 3.324093 4.083403 44 H 8.704374 8.965538 4.048516 4.182547 3.299010 16 17 18 19 20 16 Fe 0.000000 17 C 2.030471 0.000000 18 C 2.037132 2.420573 0.000000 19 C 2.051105 1.411653 1.413998 0.000000 20 C 2.061952 3.981894 3.238989 3.595083 0.000000 21 C 2.074979 3.513194 3.571195 3.347956 1.411458 22 C 2.058947 3.228870 4.017361 3.637287 2.292737 23 C 2.054943 3.596604 4.017689 4.049298 2.297032 24 C 2.063701 4.042874 3.568875 4.035336 1.425408 25 H 5.203256 5.140358 4.039449 4.948769 6.505839 26 H 6.700809 6.896424 6.084465 7.001841 7.837313 27 H 7.287542 7.247849 7.242079 7.817083 8.648831 28 H 6.693180 6.093530 6.881251 6.999392 8.420504 29 H 5.202271 4.051152 5.129701 4.948405 7.182814 30 H 8.757044 7.678228 8.309726 8.357701 10.640860 31 H 9.402137 8.810079 8.759618 9.226142 11.004584 32 H 8.617525 8.179405 7.484678 8.183538 10.036960 33 H 7.330059 6.440636 5.952042 6.350105 8.956721 34 H 7.424848 6.050265 6.582832 6.485771 9.366334 35 H 2.808622 2.149734 3.820408 3.397987 4.708772 36 H 2.811462 3.826032 2.145820 3.399358 3.593239 37 H 2.783085 1.080809 3.402371 2.166802 4.556224 38 H 2.787577 3.394192 1.080772 2.156886 3.346731 39 H 2.843605 2.178406 2.167275 1.077948 3.991030 40 H 2.857428 4.688064 3.427770 4.009233 1.076597 41 H 2.847438 3.869495 3.965804 3.529984 2.223389 42 H 2.835584 3.388513 4.715114 4.050479 3.331359 43 H 2.840240 4.049363 4.724442 4.748399 3.333185 44 H 2.842031 4.762584 3.977722 4.713246 2.239094 21 22 23 24 25 21 C 0.000000 22 C 1.415431 0.000000 23 C 2.291853 1.419504 0.000000 24 C 2.288568 2.288447 1.410285 0.000000 25 H 7.173294 7.144087 6.470353 6.051592 0.000000 26 H 8.630803 8.357643 7.351960 6.997623 2.483605 27 H 9.199688 8.543325 7.487062 7.566983 4.305508 28 H 8.588914 7.726580 6.949287 7.435298 4.886977 29 H 7.133158 6.433188 6.038246 6.546326 4.132993 30 H 10.767414 10.105003 9.549294 9.909879 5.609192 31 H 11.463117 10.952505 10.142203 10.185248 5.123359 32 H 10.649414 10.465589 9.735488 9.463215 3.558258 33 H 9.312342 9.228246 8.836992 8.674383 3.076581 34 H 9.390094 8.974081 8.704374 8.965538 4.567818 35 H 4.422821 3.508362 3.248323 4.083101 5.102925 36 H 4.487901 4.686831 3.995294 3.231843 2.993982 37 H 3.769735 3.343733 4.006237 4.691581 6.128273 38 H 3.854226 4.610157 4.661705 3.951815 4.445708 39 H 3.551811 4.073119 4.753220 4.718726 5.808147 40 H 2.229077 3.335263 3.334148 2.230754 6.668231 41 H 1.077166 2.221500 3.331462 3.331674 7.831787 42 H 2.224304 1.076139 2.231010 3.328829 7.792220 43 H 3.336506 2.240656 1.076628 2.209762 6.588550 44 H 3.329701 3.325014 2.212288 1.075121 5.780845 26 27 28 29 30 26 H 0.000000 27 H 2.519216 0.000000 28 H 4.288378 2.482987 0.000000 29 H 4.892346 4.292592 2.490351 0.000000 30 H 5.325147 4.269931 3.188498 3.726318 0.000000 31 H 3.946926 3.399145 4.097568 5.233303 2.690206 32 H 3.160965 4.381642 5.383049 5.559798 4.340982 33 H 4.406259 5.544101 5.472169 4.420120 4.333547 34 H 5.521301 5.476450 4.285004 3.017639 2.692341 35 H 6.128273 5.808147 4.445708 2.993982 6.668231 36 H 4.449121 5.818190 6.119700 5.104045 7.877093 37 H 7.836338 7.975569 6.552926 4.449121 8.078076 38 H 6.552926 7.982090 7.826485 6.119700 9.130653 39 H 7.975569 8.860254 7.982090 5.818190 9.161231 40 H 8.078076 9.161231 9.130653 7.877093 11.216810 41 H 9.470567 10.112548 9.402268 7.759120 11.412141 42 H 9.004019 8.967343 7.874623 6.517227 10.218819 43 H 7.151461 6.954812 6.366845 5.774304 9.164235 44 H 6.440693 7.108006 7.316343 6.721807 9.844944 31 32 33 34 35 31 H 0.000000 32 H 2.672131 0.000000 33 H 4.344212 2.705506 0.000000 34 H 4.341361 4.331089 2.645705 0.000000 35 H 7.831787 7.792220 6.588550 5.780845 0.000000 36 H 7.759120 6.517227 5.774304 6.721807 4.132993 37 H 9.470567 9.004019 7.151461 6.440693 2.483605 38 H 9.402268 7.874623 6.366845 7.316343 4.886977 39 H 10.112548 8.967343 6.954812 7.108006 4.305508 40 H 11.412141 10.218819 9.164235 9.844944 5.609192 41 H 12.211942 11.304223 9.774866 9.847921 5.123359 42 H 11.304223 10.987263 9.638186 9.103013 3.558258 43 H 9.774866 9.638186 8.927980 8.609173 3.076581 44 H 9.847921 9.103013 8.609173 9.084405 4.567818 36 37 38 39 40 36 H 0.000000 37 H 4.892346 0.000000 38 H 2.490351 4.288378 0.000000 39 H 4.292592 2.519216 2.482987 0.000000 40 H 3.726318 5.325147 3.188498 4.269931 0.000000 41 H 5.233303 3.946926 4.097568 3.399145 2.690206 42 H 5.559798 3.160965 5.383049 4.381642 4.340982 43 H 4.420120 4.406259 5.472169 5.544101 4.333547 44 H 3.017639 5.521301 4.285004 5.476450 2.692341 41 42 43 44 41 H 0.000000 42 H 2.672131 0.000000 43 H 4.344212 2.705506 0.000000 44 H 4.341361 4.331089 2.645705 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.299589 -0.289549 -0.005542 2 6 0 0.674047 -0.084012 -0.001640 3 6 0 1.564223 -0.311361 1.157559 4 6 0 2.270803 -1.534873 1.224735 5 6 0 2.575158 -2.208266 0.021957 6 6 0 2.249817 -1.566970 -1.195534 7 6 0 1.557428 -0.339995 -1.158619 8 6 0 4.937710 0.239479 -1.140589 9 6 0 5.372125 -0.368546 0.056825 10 6 0 4.868582 0.381128 1.146723 11 6 0 4.138426 1.478839 0.620515 12 6 0 4.190111 1.400341 -0.786635 13 6 0 -0.674047 0.084012 0.001640 14 6 0 -1.564223 0.311361 -1.157559 15 6 0 -1.557428 0.339995 1.158619 16 26 0 -3.299589 0.289549 0.005542 17 6 0 -2.270803 1.534873 -1.224735 18 6 0 -2.249817 1.566970 1.195534 19 6 0 -2.575158 2.208266 -0.021957 20 6 0 -4.937710 -0.239479 1.140589 21 6 0 -5.372125 0.368546 -0.056825 22 6 0 -4.868582 -0.381128 -1.146723 23 6 0 -4.138426 -1.478839 -0.620515 24 6 0 -4.190111 -1.400341 0.786635 25 1 0 1.481938 0.283209 2.057575 26 1 0 2.651611 -1.905029 2.166073 27 1 0 3.136701 -3.128388 0.017927 28 1 0 2.628588 -1.975482 -2.121665 29 1 0 1.468119 0.227466 -2.075019 30 1 0 5.182210 -0.066278 -2.143481 31 1 0 5.973251 -1.259003 0.134428 32 1 0 5.035982 0.170054 2.188596 33 1 0 3.660745 2.268148 1.175438 34 1 0 3.747478 2.108246 -1.464006 35 1 0 -1.481938 -0.283209 -2.057575 36 1 0 -1.468119 -0.227466 2.075019 37 1 0 -2.651611 1.905029 -2.166073 38 1 0 -2.628588 1.975482 2.121665 39 1 0 -3.136701 3.128388 -0.017927 40 1 0 -5.182210 0.066278 2.143481 41 1 0 -5.973251 1.259003 -0.134428 42 1 0 -5.035982 -0.170054 -2.188596 43 1 0 -3.660745 -2.268148 -1.175438 44 1 0 -3.747478 -2.108246 1.464006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7312043 0.1009402 0.0984938 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2930.7744204505 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2930.7300019635 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66344 LenP2D= 140022. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 4.01D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000017 -0.000027 0.001692 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.87845928 A.U. after 18 cycles NFock= 18 Conv=0.69D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66344 LenP2D= 140022. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.002938430 0.000434980 -0.001128615 2 6 -0.016892101 -0.015815205 0.001406794 3 6 -0.000827936 -0.003643061 -0.002418918 4 6 -0.006351417 0.003879765 0.003138814 5 6 -0.001735145 -0.002482154 -0.001411878 6 6 -0.001929334 0.000486626 -0.001453429 7 6 -0.003011306 -0.001842225 0.001917702 8 6 0.001844242 0.008122383 -0.002351398 9 6 0.001870825 -0.003694176 0.002640812 10 6 0.003057836 0.000667134 0.001574650 11 6 0.002764511 0.005839436 -0.000580593 12 6 0.002371617 -0.001050492 -0.001197000 13 6 0.016892101 0.015815205 -0.001406794 14 6 0.000827936 0.003643061 0.002418918 15 6 0.003011306 0.001842225 -0.001917702 16 26 0.002938430 -0.000434980 0.001128615 17 6 0.006351417 -0.003879765 -0.003138814 18 6 0.001929334 -0.000486626 0.001453429 19 6 0.001735145 0.002482154 0.001411878 20 6 -0.001844242 -0.008122383 0.002351398 21 6 -0.001870825 0.003694176 -0.002640812 22 6 -0.003057836 -0.000667134 -0.001574650 23 6 -0.002764511 -0.005839436 0.000580593 24 6 -0.002371617 0.001050492 0.001197000 25 1 -0.002257787 -0.000308294 0.000746682 26 1 0.003292590 0.001127514 -0.000307626 27 1 0.001826176 -0.000333321 0.001055187 28 1 0.002673099 0.002088436 -0.000638630 29 1 -0.002310081 -0.000144458 -0.000793242 30 1 -0.001730295 -0.002207141 -0.000120248 31 1 -0.000872615 -0.001111872 -0.000281918 32 1 -0.001281456 -0.000935070 0.000834270 33 1 -0.001895460 -0.002037172 0.001624033 34 1 -0.002278651 -0.000955967 -0.001667169 35 1 0.002257787 0.000308294 -0.000746682 36 1 0.002310081 0.000144458 0.000793242 37 1 -0.003292590 -0.001127514 0.000307626 38 1 -0.002673099 -0.002088436 0.000638630 39 1 -0.001826176 0.000333321 -0.001055187 40 1 0.001730295 0.002207141 0.000120248 41 1 0.000872615 0.001111872 0.000281918 42 1 0.001281456 0.000935070 -0.000834270 43 1 0.001895460 0.002037172 -0.001624033 44 1 0.002278651 0.000955967 0.001667169 ------------------------------------------------------------------- Cartesian Forces: Max 0.016892101 RMS 0.003693488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024687309 RMS 0.001438657 Search for a local minimum. Step number 7 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.66D-02 DEPred=-2.75D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 2.4000D+00 3.3863D+00 Trust test= 9.66D-01 RLast= 1.13D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00408 0.00580 0.01740 0.01826 Eigenvalues --- 0.02133 0.02150 0.02215 0.02454 0.02539 Eigenvalues --- 0.02747 0.02757 0.03258 0.03278 0.03285 Eigenvalues --- 0.03296 0.03489 0.03523 0.03543 0.03549 Eigenvalues --- 0.03577 0.03580 0.03708 0.03708 0.03800 Eigenvalues --- 0.03841 0.03879 0.03887 0.03898 0.03940 Eigenvalues --- 0.03942 0.03983 0.03986 0.04055 0.04133 Eigenvalues --- 0.04161 0.04217 0.04225 0.04313 0.04345 Eigenvalues --- 0.04443 0.04447 0.04658 0.04681 0.04776 Eigenvalues --- 0.04780 0.04870 0.04893 0.05292 0.05374 Eigenvalues --- 0.05377 0.05414 0.05616 0.05643 0.05829 Eigenvalues --- 0.05842 0.05892 0.06380 0.06420 0.09590 Eigenvalues --- 0.09631 0.10313 0.10323 0.11282 0.11286 Eigenvalues --- 0.11678 0.11696 0.12441 0.12459 0.13326 Eigenvalues --- 0.13350 0.14082 0.14107 0.15223 0.15273 Eigenvalues --- 0.15947 0.16067 0.16266 0.16350 0.17833 Eigenvalues --- 0.18526 0.22893 0.23695 0.23731 0.23757 Eigenvalues --- 0.24408 0.24652 0.25413 0.26124 0.26612 Eigenvalues --- 0.27720 0.27789 0.29581 0.30132 0.32275 Eigenvalues --- 0.32287 0.33411 0.33457 0.36569 0.36645 Eigenvalues --- 0.37194 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37256 0.38545 Eigenvalues --- 0.40981 0.43636 0.44200 0.47235 0.48069 Eigenvalues --- 0.50652 RFO step: Lambda=-1.22692314D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.50229. Iteration 1 RMS(Cart)= 0.05448137 RMS(Int)= 0.00385708 Iteration 2 RMS(Cart)= 0.00603932 RMS(Int)= 0.00135086 Iteration 3 RMS(Cart)= 0.00005588 RMS(Int)= 0.00135059 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135059 ClnCor: largest displacement from symmetrization is 3.17D-05 for atom 38. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94802 -0.00070 0.00592 0.00316 0.00792 3.95594 R2 3.83703 0.00080 -0.01279 0.01235 -0.00089 3.83614 R3 3.87603 0.00027 0.00619 -0.00197 0.00451 3.88054 R4 3.84962 0.00037 -0.00503 0.00189 -0.00352 3.84610 R5 3.94915 -0.00072 0.00204 0.00388 0.00480 3.95395 R6 3.89652 0.00111 0.00292 0.01073 0.01379 3.91031 R7 3.92114 0.00126 0.00454 -0.00421 0.00034 3.92148 R8 3.89085 0.00184 0.00305 0.00849 0.01157 3.90242 R9 3.88328 0.00163 0.00701 0.01134 0.01846 3.90173 R10 3.89983 0.00068 0.02143 -0.00554 0.01601 3.91584 R11 2.79516 -0.00372 -0.00654 -0.01731 -0.02170 2.77346 R12 2.79302 -0.00340 -0.00485 -0.01583 -0.01846 2.77456 R13 2.56725 -0.02469 0.03504 -0.13246 -0.09742 2.46983 R14 2.67298 -0.00290 -0.00210 -0.00849 -0.01064 2.66234 R15 2.04433 0.00062 0.00231 0.00037 0.00267 2.04700 R16 2.66764 0.00224 0.00833 0.00416 0.01233 2.67997 R17 2.04243 0.00050 0.00280 -0.00009 0.00271 2.04514 R18 2.67207 0.00189 0.00489 0.00298 0.00760 2.67967 R19 2.03703 0.00123 0.00612 -0.00013 0.00599 2.04302 R20 2.66326 -0.00098 -0.00002 -0.00223 -0.00217 2.66109 R21 2.04236 0.00070 0.00292 0.00038 0.00330 2.04567 R22 2.04386 0.00079 0.00286 0.00045 0.00331 2.04716 R23 2.66727 0.00270 0.00839 0.00543 0.01346 2.68073 R24 2.69363 -0.00144 0.00785 -0.00178 0.00623 2.69986 R25 2.03447 0.00034 0.00158 -0.00005 0.00153 2.03600 R26 2.67478 0.00067 0.00201 0.00266 0.00403 2.67880 R27 2.03555 0.00041 0.00211 -0.00019 0.00192 2.03747 R28 2.68247 0.00161 0.00997 0.00266 0.01277 2.69525 R29 2.03361 0.00080 0.00333 0.00021 0.00354 2.03715 R30 2.66505 0.00191 0.00592 0.00210 0.00814 2.67319 R31 2.03453 0.00019 0.00132 -0.00033 0.00099 2.03552 R32 2.03168 0.00136 0.00772 -0.00075 0.00697 2.03865 R33 2.79516 -0.00371 -0.00654 -0.01731 -0.02170 2.77346 R34 2.79302 -0.00340 -0.00485 -0.01583 -0.01846 2.77456 R35 3.94802 -0.00071 0.00592 0.00316 0.00792 3.95594 R36 2.67298 -0.00290 -0.00210 -0.00850 -0.01064 2.66234 R37 2.04433 0.00062 0.00231 0.00037 0.00267 2.04700 R38 3.94915 -0.00071 0.00204 0.00391 0.00480 3.95395 R39 2.66326 -0.00099 -0.00002 -0.00224 -0.00217 2.66109 R40 2.04386 0.00079 0.00286 0.00045 0.00331 2.04716 R41 3.83703 0.00080 -0.01279 0.01235 -0.00089 3.83614 R42 3.84962 0.00038 -0.00503 0.00189 -0.00352 3.84610 R43 3.87603 0.00028 0.00619 -0.00197 0.00451 3.88054 R44 3.89652 0.00110 0.00292 0.01072 0.01379 3.91031 R45 3.92114 0.00126 0.00454 -0.00422 0.00034 3.92148 R46 3.89085 0.00184 0.00305 0.00849 0.01157 3.90242 R47 3.88328 0.00163 0.00701 0.01133 0.01846 3.90173 R48 3.89983 0.00068 0.02143 -0.00555 0.01601 3.91584 R49 2.66764 0.00224 0.00833 0.00416 0.01233 2.67997 R50 2.04243 0.00050 0.00280 -0.00009 0.00271 2.04514 R51 2.67207 0.00189 0.00489 0.00298 0.00760 2.67967 R52 2.04236 0.00070 0.00292 0.00038 0.00330 2.04567 R53 2.03703 0.00123 0.00612 -0.00013 0.00599 2.04302 R54 2.66727 0.00270 0.00839 0.00543 0.01346 2.68073 R55 2.69363 -0.00143 0.00785 -0.00178 0.00623 2.69986 R56 2.03447 0.00034 0.00158 -0.00005 0.00153 2.03600 R57 2.67478 0.00067 0.00201 0.00266 0.00403 2.67880 R58 2.03555 0.00041 0.00211 -0.00019 0.00192 2.03747 R59 2.68247 0.00160 0.00997 0.00266 0.01277 2.69525 R60 2.03361 0.00080 0.00333 0.00021 0.00354 2.03715 R61 2.66505 0.00191 0.00592 0.00210 0.00814 2.67319 R62 2.03453 0.00019 0.00132 -0.00033 0.00099 2.03552 R63 2.03168 0.00136 0.00772 -0.00075 0.00697 2.03865 A1 1.25497 -0.00017 0.00078 -0.00142 -0.00069 1.25428 A2 1.46120 0.00001 0.00059 0.00007 0.00052 1.46171 A3 1.17501 -0.00012 -0.00198 0.00148 -0.00101 1.17400 A4 2.89210 -0.00019 -0.00124 0.00068 -0.00055 2.89155 A5 2.51927 -0.00025 0.00056 -0.00168 -0.00094 2.51833 A6 1.90161 0.00005 0.00050 0.00057 0.00143 1.90304 A7 1.75020 0.00012 -0.00017 0.00241 0.00237 1.75257 A8 2.18670 0.00037 -0.00118 0.00173 0.00058 2.18728 A9 1.27474 0.00063 0.00408 -0.00016 0.00382 1.27856 A10 1.46774 -0.00022 0.00119 -0.00186 -0.00098 1.46676 A11 2.67570 0.00094 0.00138 0.00230 0.00357 2.67927 A12 2.05388 0.00006 -0.00161 -0.00044 -0.00197 2.05191 A13 1.82017 -0.00017 -0.00328 0.00170 -0.00136 1.81881 A14 2.15319 -0.00052 -0.00250 0.00041 -0.00194 2.15125 A15 1.25600 0.00005 0.00026 -0.00038 -0.00023 1.25577 A16 2.12702 0.00034 -0.00001 0.00140 0.00140 2.12842 A17 1.89311 -0.00029 -0.00113 -0.00339 -0.00441 1.88870 A18 2.17287 -0.00024 -0.00136 -0.00079 -0.00204 2.17083 A19 2.80869 -0.00014 0.00057 -0.00102 -0.00036 2.80833 A20 2.74788 -0.00021 0.00046 0.00020 0.00058 2.74847 A21 1.82216 -0.00004 -0.00139 0.00132 -0.00002 1.82214 A22 2.10412 0.00003 -0.00073 -0.00226 -0.00296 2.10116 A23 2.74885 0.00009 -0.00071 -0.00088 -0.00170 2.74715 A24 2.75967 -0.00032 -0.00171 0.00078 -0.00095 2.75872 A25 2.11152 -0.00058 -0.00070 -0.00053 -0.00126 2.11026 A26 1.94417 0.00001 0.00014 0.00095 0.00150 1.94567 A27 2.58363 0.00031 0.00137 -0.00062 0.00105 2.58468 A28 2.83025 0.00014 0.00067 0.00174 0.00237 2.83262 A29 2.12842 0.00004 -0.00094 0.00276 0.00178 2.13020 A30 1.74230 -0.00002 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D121 -3.12539 -0.00142 -0.04328 -0.00984 -0.05309 3.10470 D122 3.09760 0.00126 0.05607 0.00421 0.05987 -3.12572 D123 -0.05736 0.00067 0.00592 0.01405 0.01977 -0.03759 D124 -0.02748 0.00084 -0.00896 0.02028 0.01149 -0.01599 D125 3.10191 0.00183 0.04475 0.01804 0.06283 -3.11845 D126 -3.09660 -0.00120 -0.05707 -0.00299 -0.06030 3.12629 D127 0.03280 -0.00021 -0.00337 -0.00523 -0.00896 0.02384 D128 -0.02052 0.00051 -0.00216 0.01167 0.00964 -0.01089 D129 -3.13332 -0.00083 -0.05103 0.00420 -0.04667 3.10320 D130 3.13433 0.00110 0.04767 0.00192 0.04951 -3.09934 D131 0.02154 -0.00025 -0.00120 -0.00554 -0.00679 0.01475 D132 0.00335 0.00004 -0.00339 0.00105 -0.00241 0.00093 D133 -3.09262 -0.00175 -0.05460 -0.01536 -0.06939 3.12118 D134 3.11603 0.00138 0.04575 0.00857 0.05407 -3.11308 D135 0.02006 -0.00041 -0.00546 -0.00785 -0.01291 0.00716 D136 0.01490 -0.00054 0.00764 -0.01316 -0.00560 0.00930 D137 -3.11470 -0.00151 -0.04488 -0.01092 -0.05636 3.11213 D138 3.11219 0.00117 0.05666 0.00243 0.05973 -3.11126 D139 -0.01741 0.00020 0.00414 0.00467 0.00898 -0.00843 D140 3.08381 -0.00265 -0.10696 -0.11313 -0.22035 2.86346 D141 -2.03769 -0.00245 -0.11528 -0.11950 -0.23475 -2.27245 D142 0.80620 -0.00197 -0.07815 -0.11073 -0.18866 0.61754 D143 -0.23824 -0.00107 0.00191 -0.03828 -0.03642 -0.27465 D144 0.92345 -0.00087 -0.00641 -0.04464 -0.05082 0.87262 D145 -2.51585 -0.00039 0.03073 -0.03587 -0.00473 -2.52057 D146 -3.08425 0.00270 0.10723 0.11345 0.22094 -2.86331 D147 2.02947 0.00296 0.11042 0.12574 0.23616 2.26563 D148 -0.80082 0.00200 0.07608 0.10722 0.18307 -0.61775 D149 0.23817 0.00107 -0.00165 0.03821 0.03663 0.27480 D150 -0.93129 0.00133 0.00153 0.05050 0.05184 -0.87944 D151 2.52161 0.00036 -0.03280 0.03198 -0.00124 2.52037 D152 0.17708 0.00051 -0.00183 0.02607 0.02422 0.20131 D153 0.83650 0.00020 -0.00261 0.02523 0.02268 0.85917 D154 1.52966 0.00065 -0.00134 0.02579 0.02445 1.55412 D155 -1.35491 0.00087 0.00479 0.01673 0.02176 -1.33316 D156 -3.06627 -0.00004 -0.00232 0.01831 0.01608 -3.05019 D157 -2.63850 0.00035 -0.00273 0.02457 0.02187 -2.61662 D158 -1.92552 0.00050 -0.00094 0.02404 0.02316 -1.90236 D159 -1.32454 0.00080 -0.00177 0.02527 0.02367 -1.30087 D160 2.45565 -0.00025 0.00241 0.00043 0.00278 2.45843 D161 3.11506 -0.00056 0.00164 -0.00041 0.00123 3.11630 D162 -2.47496 -0.00011 0.00291 0.00015 0.00301 -2.47195 D163 0.92366 0.00011 0.00903 -0.00891 0.00031 0.92397 D164 -0.78770 -0.00080 0.00192 -0.00733 -0.00536 -0.79306 D165 -0.35993 -0.00041 0.00151 -0.00107 0.00043 -0.35950 D166 0.35305 -0.00026 0.00330 -0.00160 0.00171 0.35476 D167 0.95403 0.00003 0.00248 -0.00037 0.00223 0.95626 D168 -0.46862 0.00075 0.01673 0.01756 0.03337 -0.43525 D169 2.77046 0.00232 0.07294 0.03353 0.10586 2.87633 D170 2.96111 0.00018 -0.02468 0.01237 -0.01206 2.94905 D171 -0.08299 0.00175 0.03152 0.02835 0.06043 -0.02256 D172 -0.17722 -0.00049 0.00193 -0.02599 -0.02401 -0.20123 D173 -0.83746 0.00034 0.00340 -0.02333 -0.01997 -0.85743 D174 -1.52829 -0.00031 0.00068 -0.02419 -0.02357 -1.55186 D175 2.69618 -0.00069 0.00064 -0.02546 -0.02479 2.67140 D176 3.07644 0.00021 0.00263 -0.01728 -0.01467 3.06178 D177 1.24377 -0.00083 -0.00329 -0.02085 -0.02454 1.21923 D178 1.36091 -0.00043 0.00086 -0.02323 -0.02245 1.33846 D179 1.99164 -0.00007 0.00055 -0.02438 -0.02376 1.96788 D180 -2.46012 0.00012 -0.00184 0.00099 -0.00080 -2.46092 D181 -3.12035 0.00095 -0.00037 0.00364 0.00324 -3.11712 D182 2.47200 0.00029 -0.00309 0.00278 -0.00036 2.47164 D183 0.41328 -0.00008 -0.00313 0.00151 -0.00157 0.41171 D184 0.79354 0.00082 -0.00114 0.00969 0.00854 0.80209 D185 -1.03913 -0.00023 -0.00706 0.00613 -0.00133 -1.04046 D186 -0.92199 0.00018 -0.00291 0.00375 0.00076 -0.92123 D187 -0.29125 0.00054 -0.00322 0.00259 -0.00055 -0.29181 D188 0.48840 -0.00150 -0.00820 -0.02859 -0.03605 0.45235 D189 -2.76813 -0.00264 -0.06945 -0.03465 -0.10324 -2.87138 D190 -2.95442 -0.00043 0.03082 -0.01429 0.01612 -2.93830 D191 0.07223 -0.00157 -0.03044 -0.02034 -0.05107 0.02116 D192 3.09120 -0.00016 0.00042 0.00402 0.00423 3.09542 D193 -2.50738 -0.00019 0.00109 0.00340 0.00452 -2.50286 D194 -0.96436 0.00064 0.00556 0.00522 0.01089 -0.95347 D195 -0.48075 0.00011 0.00218 0.00081 0.00299 -0.47776 D196 0.22905 -0.00011 0.00067 0.00219 0.00274 0.23179 D197 0.91524 0.00011 0.00155 0.00181 0.00336 0.91861 D198 2.66757 0.00029 0.02421 0.00803 0.03096 2.69853 D199 -3.11082 0.00010 0.00391 0.00119 0.00521 -3.10561 D200 2.48139 0.00082 0.00339 0.00517 0.00853 2.48992 D201 -0.17813 -0.00016 0.00184 0.00297 0.00490 -0.17324 D202 0.51659 0.00043 0.00312 0.00556 0.00863 0.52521 D203 0.97275 -0.00023 0.00181 0.00065 0.00209 0.97484 D204 -1.33081 0.00032 0.00421 0.00821 0.01255 -1.31826 D205 -0.88166 0.00036 0.00265 0.00315 0.00585 -0.87581 D206 2.53638 -0.00027 -0.00425 -0.00461 -0.00850 2.52788 D207 -2.50190 -0.00037 -0.00663 -0.00259 -0.00937 -2.51127 D208 -0.67919 -0.00040 -0.00632 -0.00192 -0.00796 -0.68715 D209 0.05136 -0.00001 -0.00506 -0.00300 -0.00789 0.04347 D210 0.77434 -0.00027 -0.00564 -0.00457 -0.01022 0.76412 D211 1.34520 -0.00034 -0.00534 -0.00974 -0.01488 1.33032 D212 -1.25263 -0.00006 -0.00464 -0.00272 -0.00725 -1.25988 D213 2.13247 -0.00013 -0.00182 0.01057 0.00830 2.14077 D214 0.70162 0.00032 0.00556 0.00096 0.00645 0.70806 D215 -1.43151 -0.00069 -0.00046 -0.00022 -0.00092 -1.43243 D216 -0.02121 0.00058 0.00575 0.00188 0.00739 -0.01383 D217 -0.72062 0.00016 0.00517 0.00046 0.00545 -0.71518 D218 -2.77521 0.00047 0.00627 0.00271 0.00880 -2.76641 D219 2.74374 0.00032 0.00447 0.00310 0.00733 2.75107 D220 -1.43119 0.00056 -0.00095 0.00462 0.00364 -1.42755 D221 1.53244 -0.00049 -0.00205 -0.00899 -0.01096 1.52148 D222 -0.70843 -0.00064 -0.00396 -0.00167 -0.00552 -0.71395 D223 0.78940 0.00020 -0.00007 -0.00320 -0.00324 0.78617 D224 0.04319 -0.00018 -0.00103 -0.00280 -0.00375 0.03943 D225 -2.75101 -0.00009 -0.00182 -0.00256 -0.00438 -2.75539 D226 2.77154 -0.00036 -0.00032 -0.00199 -0.00235 2.76918 D227 -0.64727 0.00016 -0.00022 0.00323 0.00286 -0.64441 D228 -1.95145 0.00047 0.00506 -0.00260 0.00291 -1.94854 D229 0.08035 -0.00072 -0.00105 -0.00028 -0.00133 0.07902 D230 1.47842 0.00051 0.00186 0.00354 0.00565 1.48406 D231 0.76033 -0.00008 0.00075 0.00166 0.00244 0.76277 D232 2.75332 0.00039 0.00155 0.00217 0.00359 2.75690 D233 -2.76344 -0.00027 0.00111 0.00150 0.00253 -2.76092 D234 0.25843 -0.00018 -0.00944 -0.00452 -0.01386 0.24458 D235 -0.95621 -0.00011 -0.00703 -0.00760 -0.01402 -0.97022 D236 0.88337 -0.00082 -0.00818 -0.00762 -0.01553 0.86784 D237 -1.46623 -0.00034 -0.00963 -0.01128 -0.02076 -1.48700 D238 1.37198 -0.00019 -0.00810 -0.00042 -0.00827 1.36370 D239 -2.73864 0.00002 -0.00744 -0.00640 -0.01368 -2.75232 D240 2.78880 -0.00056 -0.00903 -0.00776 -0.01650 2.77230 D241 1.03932 0.00011 0.00231 0.00379 0.00592 1.04523 D242 -0.16667 0.00031 0.00420 0.00185 0.00638 -0.16029 D243 -0.80346 0.00032 0.00305 0.00277 0.00581 -0.79765 D244 -1.32358 0.00005 0.00224 0.00208 0.00447 -1.31911 D245 -2.77534 0.00004 0.00333 0.00390 0.00723 -2.76811 D246 2.74736 0.00025 0.00378 0.00399 0.00795 2.75531 D247 -0.08714 0.00066 -0.02002 0.01147 -0.00878 -0.09592 D248 -3.10966 0.00126 0.04362 0.00708 0.05003 -3.05962 D249 2.95769 -0.00088 -0.07586 -0.00416 -0.07957 2.87812 D250 -0.06482 -0.00028 -0.01222 -0.00854 -0.02076 -0.08559 D251 0.07727 -0.00038 0.01576 -0.00634 0.00971 0.08698 D252 3.10135 -0.00097 -0.04702 -0.00233 -0.04952 3.05183 D253 -2.95231 0.00072 0.07546 -0.00002 0.07562 -2.87669 D254 0.07177 0.00013 0.01268 0.00398 0.01639 0.08816 D255 -0.02956 0.00082 -0.00686 0.01968 0.01299 -0.01657 D256 3.12539 0.00142 0.04328 0.00985 0.05309 -3.10470 D257 -3.09760 -0.00126 -0.05607 -0.00421 -0.05987 3.12572 D258 0.05736 -0.00067 -0.00592 -0.01405 -0.01977 0.03759 D259 0.02748 -0.00084 0.00896 -0.02029 -0.01149 0.01599 D260 -3.10191 -0.00183 -0.04475 -0.01805 -0.06283 3.11845 D261 3.09660 0.00120 0.05707 0.00299 0.06030 -3.12629 D262 -0.03280 0.00021 0.00337 0.00523 0.00896 -0.02384 D263 0.02052 -0.00051 0.00216 -0.01167 -0.00964 0.01089 D264 3.13332 0.00083 0.05103 -0.00421 0.04667 -3.10320 D265 -3.13433 -0.00110 -0.04767 -0.00192 -0.04951 3.09934 D266 -0.02154 0.00025 0.00120 0.00554 0.00679 -0.01475 D267 -0.00335 -0.00004 0.00339 -0.00105 0.00241 -0.00093 D268 3.09262 0.00175 0.05460 0.01536 0.06939 -3.12118 D269 -3.11603 -0.00138 -0.04575 -0.00857 -0.05407 3.11308 D270 -0.02006 0.00041 0.00546 0.00785 0.01291 -0.00716 D271 -0.01490 0.00054 -0.00764 0.01317 0.00560 -0.00930 D272 3.11470 0.00151 0.04488 0.01092 0.05636 -3.11213 D273 -3.11219 -0.00117 -0.05666 -0.00242 -0.05973 3.11126 D274 0.01741 -0.00021 -0.00414 -0.00467 -0.00898 0.00843 Item Value Threshold Converged? Maximum Force 0.024687 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.348883 0.001800 NO RMS Displacement 0.059589 0.001200 NO Predicted change in Energy=-1.034768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.234774 -0.327624 -0.005901 2 6 0 0.628318 -0.179625 0.000004 3 6 0 1.497820 -0.410376 1.159624 4 6 0 2.247098 -1.601491 1.228056 5 6 0 2.576390 -2.272497 0.022840 6 6 0 2.230863 -1.637460 -1.197042 7 6 0 1.492106 -0.439231 -1.158523 8 6 0 4.859411 0.261714 -1.143892 9 6 0 5.308897 -0.343959 0.057562 10 6 0 4.786849 0.395233 1.148682 11 6 0 4.019772 1.475987 0.621625 12 6 0 4.070324 1.398933 -0.789963 13 6 0 -0.628318 0.179625 -0.000004 14 6 0 -1.497820 0.410376 -1.159624 15 6 0 -1.492106 0.439231 1.158523 16 26 0 -3.234774 0.327624 0.005901 17 6 0 -2.247098 1.601491 -1.228056 18 6 0 -2.230863 1.637460 1.197042 19 6 0 -2.576390 2.272497 -0.022840 20 6 0 -4.859411 -0.261714 1.143892 21 6 0 -5.308897 0.343959 -0.057562 22 6 0 -4.786849 -0.395233 -1.148682 23 6 0 -4.019772 -1.475987 -0.621625 24 6 0 -4.070324 -1.398933 0.789963 25 1 0 1.409233 0.185342 2.059983 26 1 0 2.701186 -1.920338 2.157245 27 1 0 3.212350 -3.146776 0.025698 28 1 0 2.679383 -1.990805 -2.116731 29 1 0 1.400817 0.132773 -2.073971 30 1 0 5.072141 -0.071039 -2.146303 31 1 0 5.900403 -1.242206 0.133390 32 1 0 4.923751 0.163222 2.192493 33 1 0 3.476125 2.213798 1.187609 34 1 0 3.565492 2.064121 -1.472968 35 1 0 -1.409233 -0.185342 -2.059983 36 1 0 -1.400817 -0.132773 2.073971 37 1 0 -2.701186 1.920338 -2.157245 38 1 0 -2.679383 1.990805 2.116731 39 1 0 -3.212350 3.146776 -0.025698 40 1 0 -5.072141 0.071039 2.146303 41 1 0 -5.900403 1.242206 -0.133390 42 1 0 -4.923751 -0.163222 -2.192493 43 1 0 -3.476125 -2.213798 -1.187609 44 1 0 -3.565492 -2.064121 1.472968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.610661 0.000000 3 C 2.093396 1.467651 0.000000 4 C 2.029999 2.479973 1.408849 0.000000 5 C 2.053492 2.859305 2.433739 1.418177 0.000000 6 C 2.035270 2.475147 2.756258 2.425419 1.418018 7 C 2.092340 1.468234 2.318334 2.759823 2.435602 8 C 2.069248 4.405159 4.130156 3.990220 3.604952 9 C 2.075157 4.683816 3.967777 3.510848 3.344706 10 C 2.065071 4.352391 3.386271 3.231647 3.642860 11 C 2.064709 3.824844 3.195004 3.602917 4.061161 12 C 2.072171 3.868242 3.700306 4.049580 4.046219 13 C 3.896257 1.306979 2.492649 3.598405 4.035292 14 C 4.926781 2.492649 3.876391 4.875760 5.019485 15 C 4.928220 2.494263 3.108294 4.260402 5.019553 16 Fe 6.502657 3.896257 4.926781 5.938524 6.366361 17 C 5.938524 3.598405 4.875760 6.040644 6.311780 18 C 5.931426 3.592995 4.254188 5.526654 6.306838 19 C 6.366361 4.035292 5.019485 6.311780 6.870969 20 C 8.175708 5.606281 6.358989 7.232189 7.784032 21 C 8.570181 5.960534 6.955714 7.907632 8.308433 22 C 8.102898 5.539855 6.695190 7.521991 7.688555 23 C 7.370638 4.865359 5.895100 6.535345 6.675262 24 C 7.426006 4.918128 5.667286 6.335832 6.747622 25 H 2.804213 2.233057 1.083224 2.141703 3.398997 26 H 2.738733 3.461294 2.173320 1.082244 2.166857 27 H 2.819418 3.934700 3.422467 2.182952 1.081118 28 H 2.744126 3.459451 3.824702 3.395001 2.160491 29 H 2.802191 2.235110 3.280329 3.824558 3.400576 30 H 2.832503 4.936191 4.880581 4.659340 3.972452 31 H 2.821603 5.379754 4.596502 3.830668 3.481779 32 H 2.815406 4.834801 3.623926 3.347959 4.018735 33 H 2.818074 3.904982 3.286451 4.008563 4.721552 34 H 2.825262 3.978823 4.162805 4.740296 4.692763 35 H 5.079990 2.897445 4.343670 5.117170 4.957778 36 H 5.084539 2.901883 3.052080 4.022436 4.960215 37 H 6.702032 4.488782 5.836566 6.953348 7.084169 38 H 6.697606 4.486890 4.912306 6.161538 7.084015 39 H 7.323745 5.080977 6.020301 7.343263 7.929716 40 H 8.590445 6.096283 6.661057 7.563848 8.276550 41 H 9.269956 6.683083 7.690034 8.736242 9.177885 42 H 8.448062 5.969320 7.248059 8.074023 8.099930 43 H 7.070378 4.732307 5.788088 6.242245 6.172647 44 H 7.172593 4.827938 5.335746 5.836112 6.314191 6 7 8 9 10 6 C 0.000000 7 C 1.408190 0.000000 8 C 3.243293 3.439518 0.000000 9 C 3.566716 4.006973 1.418580 0.000000 10 C 4.020861 4.107901 2.297605 1.417561 0.000000 11 C 4.025083 3.636768 2.301413 2.300480 1.426263 12 C 3.573375 3.187772 1.428702 2.300007 2.297643 13 C 3.592995 2.494263 5.606281 5.960534 5.539855 14 C 4.254188 3.108294 6.358989 6.955714 6.695190 15 C 4.870507 3.878907 6.758284 6.933912 6.279117 16 Fe 5.931426 4.928220 8.175708 8.570181 8.102898 17 C 5.526654 4.260402 7.232189 7.907632 7.521991 18 C 6.030236 4.870507 7.592407 7.878605 7.126973 19 C 6.306838 5.019553 7.784032 8.308433 7.688555 20 C 7.592407 6.758284 9.998172 10.226503 9.668606 21 C 7.878605 6.933912 10.226503 10.640677 10.167681 22 C 7.126973 6.279117 9.668606 10.167681 9.877166 23 C 6.279142 5.634175 9.062686 9.421616 9.175621 24 C 6.611357 5.971453 9.286426 9.466740 9.044182 25 H 3.821766 3.279595 4.708968 4.415566 3.504685 26 H 3.398891 3.827515 4.507415 3.700513 3.275524 27 H 2.176337 3.419418 3.962141 3.500330 4.035587 28 H 1.082520 2.176044 3.282191 3.788666 4.560428 29 H 2.142827 1.083313 3.583789 4.477029 4.681836 30 H 3.380478 3.732013 1.077407 2.233285 3.340019 31 H 3.923238 4.663356 2.230895 1.078183 2.225315 32 H 4.688609 4.834092 3.338459 2.227891 1.078014 33 H 4.697810 4.059461 3.340660 3.343378 2.242028 34 H 3.944499 3.265666 2.243032 3.343775 3.339154 35 H 4.012931 3.048747 6.350983 7.045738 7.001716 36 H 5.113972 4.348786 7.049874 7.009334 6.278707 37 H 6.156706 4.914134 7.806443 8.613584 8.326209 38 H 6.946647 5.833839 8.393738 8.573442 7.695946 39 H 7.340948 6.022843 8.644493 9.208898 8.540336 40 H 8.211625 7.366925 10.464104 10.597217 9.914637 41 H 8.691451 7.650315 10.851548 11.322579 10.797149 42 H 7.372436 6.504499 9.848371 10.478669 10.284507 43 H 5.736023 5.275723 8.695472 9.067709 8.974521 44 H 6.395993 5.928264 9.123402 9.149705 8.712932 11 12 13 14 15 11 C 0.000000 12 C 1.414593 0.000000 13 C 4.865359 4.918128 0.000000 14 C 5.895100 5.667286 1.467651 0.000000 15 C 5.634175 5.971453 1.468234 2.318334 0.000000 16 Fe 7.370638 7.426006 2.610661 2.093396 2.092340 17 C 6.535345 6.335832 2.479973 1.408849 2.759823 18 C 6.279142 6.611357 2.475147 2.756258 1.408190 19 C 6.675262 6.747622 2.859305 2.433739 2.435602 20 C 9.062686 9.286426 4.405159 4.130156 3.439518 21 C 9.421616 9.466740 4.683816 3.967777 4.006973 22 C 9.175621 9.044182 4.352391 3.386271 4.107901 23 C 8.654138 8.587384 3.824844 3.195004 3.636768 24 C 8.587384 8.751821 3.868242 3.700306 3.187772 25 H 3.248008 4.083675 2.897445 4.343670 3.048747 26 H 3.953710 4.645227 4.488782 5.836566 4.914134 27 H 4.730433 4.697328 5.080977 6.020301 6.022843 28 H 4.616695 3.896838 4.486890 4.912306 5.833839 29 H 3.991163 3.221507 2.901883 3.052080 4.348786 30 H 3.340987 2.236988 6.096283 6.661057 7.366925 31 H 3.341215 3.343260 6.683083 7.690034 7.650315 32 H 2.237891 3.339216 5.969320 7.248059 6.504499 33 H 1.077151 2.219880 4.732307 5.788088 5.275723 34 H 2.222520 1.078809 4.827938 5.335746 5.928264 35 H 6.278943 5.843665 2.233057 1.083224 3.279595 36 H 5.837826 6.362517 2.235110 3.280329 1.083313 37 H 7.286346 6.927819 3.461294 2.173320 3.827515 38 H 6.883245 7.372769 3.459451 3.824702 2.176044 39 H 7.450782 7.528372 3.934700 3.422467 3.419418 40 H 9.325310 9.693793 4.936191 4.880581 3.732013 41 H 9.951612 9.993551 5.379754 4.596502 4.663356 42 H 9.518029 9.235844 4.834801 3.623926 4.834092 43 H 8.548468 8.376087 3.904982 3.286451 4.059461 44 H 8.413880 8.684428 3.978823 4.162805 3.265666 16 17 18 19 20 16 Fe 0.000000 17 C 2.029999 0.000000 18 C 2.035270 2.425419 0.000000 19 C 2.053492 1.418177 1.418018 0.000000 20 C 2.069248 3.990220 3.243293 3.604952 0.000000 21 C 2.075157 3.510848 3.566716 3.344706 1.418580 22 C 2.065071 3.231647 4.020861 3.642860 2.297605 23 C 2.064709 3.602917 4.025083 4.061161 2.301413 24 C 2.072171 4.049580 3.573375 4.046219 1.428702 25 H 5.079990 5.117170 4.012931 4.957778 6.350983 26 H 6.702032 6.953348 6.156706 7.084169 7.806443 27 H 7.323745 7.343263 7.340948 7.929716 8.644493 28 H 6.697606 6.161538 6.946647 7.084015 8.393738 29 H 5.084539 4.022436 5.113972 4.960215 7.049874 30 H 8.590445 7.563848 8.211625 8.276550 10.464104 31 H 9.269956 8.736242 8.691451 9.177885 10.851548 32 H 8.448062 8.074023 7.372436 8.099930 9.848371 33 H 7.070378 6.242245 5.736023 6.172647 8.695472 34 H 7.172593 5.836112 6.395993 6.314191 9.123402 35 H 2.804213 2.141703 3.821766 3.398997 4.708968 36 H 2.802191 3.824558 2.142827 3.400576 3.583789 37 H 2.738733 1.082244 3.398891 2.166857 4.507415 38 H 2.744126 3.395001 1.082520 2.160491 3.282191 39 H 2.819418 2.182952 2.176337 1.081118 3.962141 40 H 2.832503 4.659340 3.380478 3.972452 1.077407 41 H 2.821603 3.830668 3.923238 3.481779 2.230895 42 H 2.815406 3.347959 4.688609 4.018735 3.338459 43 H 2.818074 4.008563 4.697810 4.721552 3.340660 44 H 2.825262 4.740296 3.944499 4.692763 2.243032 21 22 23 24 25 21 C 0.000000 22 C 1.417561 0.000000 23 C 2.300480 1.426263 0.000000 24 C 2.300007 2.297643 1.414593 0.000000 25 H 7.045738 7.001716 6.278943 5.843665 0.000000 26 H 8.613584 8.326209 7.286346 6.927819 2.472345 27 H 9.208898 8.540336 7.450782 7.528372 4.300297 28 H 8.573442 7.695946 6.883245 7.372769 4.877892 29 H 7.009334 6.278707 5.837826 6.362517 4.134297 30 H 10.597217 9.914637 9.325310 9.693793 5.583500 31 H 11.322579 10.797149 9.951612 9.993551 5.091195 32 H 10.478669 10.284507 9.518029 9.235844 3.517085 33 H 9.067709 8.974521 8.548468 8.376087 3.024519 34 H 9.149705 8.712932 8.413880 8.684428 4.545438 35 H 4.415566 3.504685 3.248008 4.083675 5.005524 36 H 4.477029 4.681836 3.991163 3.221507 2.828033 37 H 3.700513 3.275524 3.953710 4.645227 6.139280 38 H 3.788666 4.560428 4.616695 3.896838 4.469865 39 H 3.500330 4.035587 4.730433 4.697328 5.871898 40 H 2.233285 3.340019 3.340987 2.236988 6.482956 41 H 1.078183 2.225315 3.341215 3.343260 7.704455 42 H 2.227891 1.078014 2.237891 3.339216 7.636212 43 H 3.343378 2.242028 1.077151 2.219880 6.337936 44 H 3.343775 3.339154 2.222520 1.078809 5.491134 26 27 28 29 30 26 H 0.000000 27 H 2.511758 0.000000 28 H 4.274612 2.492052 0.000000 29 H 4.879489 4.294846 2.479141 0.000000 30 H 5.249939 4.199592 3.067844 3.677688 0.000000 31 H 3.845886 3.296152 3.999802 5.197046 2.693446 32 H 3.046681 4.310451 5.314737 5.533056 4.347649 33 H 4.316457 5.491390 5.406675 4.390383 4.345425 34 H 5.459065 5.433614 4.200243 2.962621 2.698570 35 H 6.139280 5.871898 4.469865 2.828033 6.482956 36 H 4.475349 5.878855 6.136961 5.012493 7.727464 37 H 7.908934 8.087694 6.652007 4.475349 8.024358 38 H 6.652007 8.091950 7.905174 6.136961 9.083544 39 H 8.087694 8.993786 8.091950 5.878855 9.136962 40 H 8.024358 9.136962 9.083544 7.727464 11.016038 41 H 9.446483 10.115866 9.380764 7.635739 11.232683 42 H 8.952505 8.945284 7.820067 6.332600 9.996424 43 H 7.030884 6.861359 6.229227 5.484213 8.864725 44 H 6.305566 7.014689 7.203456 6.486243 9.574978 31 32 33 34 35 31 H 0.000000 32 H 2.677496 0.000000 33 H 4.351146 2.703752 0.000000 34 H 4.354768 4.346711 2.666282 0.000000 35 H 7.704455 7.636212 6.337936 5.491134 0.000000 36 H 7.635739 6.332600 5.484213 6.486243 4.134297 37 H 9.446483 8.952505 7.030884 6.305566 2.472345 38 H 9.380764 7.820067 6.229227 7.203456 4.877892 39 H 10.115866 8.945284 6.861359 7.014689 4.300297 40 H 11.232683 9.996424 8.864725 9.574978 5.583500 41 H 12.062442 11.123680 9.518839 9.595477 5.091195 42 H 11.123680 10.784618 9.361262 8.806022 3.517085 43 H 9.518839 9.361262 8.577822 8.244173 3.024519 44 H 9.595477 8.806022 8.244173 8.750534 4.545438 36 37 38 39 40 36 H 0.000000 37 H 4.879489 0.000000 38 H 2.479141 4.274612 0.000000 39 H 4.294846 2.511758 2.492052 0.000000 40 H 3.677688 5.249939 3.067844 4.199592 0.000000 41 H 5.197046 3.845886 3.999802 3.296152 2.693446 42 H 5.533056 3.046681 5.314737 4.310451 4.347649 43 H 4.390383 4.316457 5.406675 5.491390 4.345425 44 H 2.962621 5.459065 4.200243 5.433614 2.698570 41 42 43 44 41 H 0.000000 42 H 2.677496 0.000000 43 H 4.351146 2.703752 0.000000 44 H 4.354768 4.346711 2.666282 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.234774 -0.327624 -0.005901 2 6 0 0.628318 -0.179625 0.000004 3 6 0 1.497820 -0.410376 1.159624 4 6 0 2.247098 -1.601491 1.228056 5 6 0 2.576390 -2.272497 0.022840 6 6 0 2.230863 -1.637460 -1.197042 7 6 0 1.492106 -0.439231 -1.158523 8 6 0 4.859411 0.261714 -1.143892 9 6 0 5.308897 -0.343959 0.057562 10 6 0 4.786849 0.395233 1.148682 11 6 0 4.019772 1.475987 0.621625 12 6 0 4.070324 1.398933 -0.789963 13 6 0 -0.628318 0.179625 -0.000004 14 6 0 -1.497820 0.410376 -1.159624 15 6 0 -1.492106 0.439231 1.158523 16 26 0 -3.234774 0.327624 0.005901 17 6 0 -2.247098 1.601491 -1.228056 18 6 0 -2.230863 1.637460 1.197042 19 6 0 -2.576390 2.272497 -0.022840 20 6 0 -4.859411 -0.261714 1.143892 21 6 0 -5.308897 0.343959 -0.057562 22 6 0 -4.786849 -0.395233 -1.148682 23 6 0 -4.019772 -1.475987 -0.621625 24 6 0 -4.070324 -1.398933 0.789963 25 1 0 1.409233 0.185342 2.059983 26 1 0 2.701186 -1.920338 2.157245 27 1 0 3.212350 -3.146776 0.025698 28 1 0 2.679383 -1.990805 -2.116731 29 1 0 1.400817 0.132773 -2.073971 30 1 0 5.072141 -0.071039 -2.146303 31 1 0 5.900403 -1.242206 0.133390 32 1 0 4.923751 0.163222 2.192493 33 1 0 3.476125 2.213798 1.187609 34 1 0 3.565492 2.064121 -1.472968 35 1 0 -1.409233 -0.185342 -2.059983 36 1 0 -1.400817 -0.132773 2.073971 37 1 0 -2.701186 1.920338 -2.157245 38 1 0 -2.679383 1.990805 2.116731 39 1 0 -3.212350 3.146776 -0.025698 40 1 0 -5.072141 0.071039 2.146303 41 1 0 -5.900403 1.242206 -0.133390 42 1 0 -4.923751 -0.163222 -2.192493 43 1 0 -3.476125 -2.213798 -1.187609 44 1 0 -3.565492 -2.064121 1.472968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7093777 0.1044876 0.1014702 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2944.5492260423 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2944.5041705185 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66712 LenP2D= 140904. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 4.05D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000015 -0.000028 0.001919 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.88734423 A.U. after 18 cycles NFock= 18 Conv=0.43D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66712 LenP2D= 140904. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.000635648 0.003727757 -0.000928085 2 6 0.028697537 -0.016259209 0.000176210 3 6 0.004174790 -0.003685288 0.003524952 4 6 -0.001419900 0.000482080 0.000268309 5 6 0.002242211 0.000839339 -0.000066893 6 6 0.000727086 0.000348107 -0.000376405 7 6 0.003203888 -0.003777783 -0.003115127 8 6 -0.001267777 0.004325420 0.001718340 9 6 -0.001286135 -0.000659477 -0.000049066 10 6 -0.001112185 0.000886261 -0.000844761 11 6 0.002035103 -0.000662018 -0.001381605 12 6 0.001253597 -0.003671462 0.000641656 13 6 -0.028697537 0.016259209 -0.000176210 14 6 -0.004174790 0.003685288 -0.003524952 15 6 -0.003203888 0.003777783 0.003115127 16 26 0.000635648 -0.003727757 0.000928085 17 6 0.001419900 -0.000482080 -0.000268309 18 6 -0.000727086 -0.000348107 0.000376405 19 6 -0.002242211 -0.000839339 0.000066893 20 6 0.001267777 -0.004325420 -0.001718340 21 6 0.001286135 0.000659477 0.000049066 22 6 0.001112185 -0.000886261 0.000844761 23 6 -0.002035103 0.000662018 0.001381605 24 6 -0.001253597 0.003671462 -0.000641656 25 1 -0.002785173 -0.000452578 -0.000304407 26 1 -0.000504546 -0.000231758 -0.000391561 27 1 -0.001003056 0.000587256 0.000525548 28 1 -0.000862990 0.000372712 0.000099775 29 1 -0.002981022 -0.000693951 0.000389341 30 1 -0.000062038 -0.000286276 0.000312019 31 1 0.000437423 0.000787138 -0.000422190 32 1 0.000156835 0.000573416 -0.000443840 33 1 0.000227699 -0.000634758 0.000551204 34 1 0.000662068 -0.001242301 0.000447519 35 1 0.002785173 0.000452578 0.000304407 36 1 0.002981022 0.000693951 -0.000389341 37 1 0.000504546 0.000231758 0.000391561 38 1 0.000862990 -0.000372712 -0.000099775 39 1 0.001003056 -0.000587256 -0.000525548 40 1 0.000062038 0.000286276 -0.000312019 41 1 -0.000437423 -0.000787138 0.000422190 42 1 -0.000156835 -0.000573416 0.000443840 43 1 -0.000227699 0.000634758 -0.000551204 44 1 -0.000662068 0.001242301 -0.000447519 ------------------------------------------------------------------- Cartesian Forces: Max 0.028697537 RMS 0.004377795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034068635 RMS 0.001620596 Search for a local minimum. Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.88D-03 DEPred=-1.03D-02 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-01 DXNew= 4.0363D+00 2.8936D+00 Trust test= 8.59D-01 RLast= 9.65D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00364 0.00425 0.01540 0.01754 Eigenvalues --- 0.02162 0.02170 0.02326 0.02474 0.02616 Eigenvalues --- 0.02756 0.02786 0.03275 0.03287 0.03292 Eigenvalues --- 0.03317 0.03550 0.03567 0.03569 0.03597 Eigenvalues --- 0.03650 0.03652 0.03789 0.03799 0.03865 Eigenvalues --- 0.03898 0.03936 0.03942 0.03943 0.03981 Eigenvalues --- 0.03988 0.04016 0.04020 0.04114 0.04163 Eigenvalues --- 0.04204 0.04276 0.04286 0.04363 0.04381 Eigenvalues --- 0.04500 0.04510 0.04668 0.04690 0.04818 Eigenvalues --- 0.04823 0.04931 0.04959 0.05292 0.05346 Eigenvalues --- 0.05347 0.05365 0.05647 0.05715 0.05883 Eigenvalues --- 0.05901 0.05916 0.06394 0.06433 0.09581 Eigenvalues --- 0.09612 0.10305 0.10323 0.11255 0.11261 Eigenvalues --- 0.11690 0.11708 0.12436 0.12468 0.13413 Eigenvalues --- 0.13440 0.14076 0.14096 0.15223 0.15259 Eigenvalues --- 0.15972 0.16108 0.16336 0.16368 0.17950 Eigenvalues --- 0.18512 0.22890 0.24112 0.24605 0.24707 Eigenvalues --- 0.25000 0.25027 0.25225 0.26135 0.26718 Eigenvalues --- 0.27745 0.27919 0.29609 0.30603 0.32279 Eigenvalues --- 0.32302 0.33478 0.33521 0.36691 0.37193 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37817 0.40942 Eigenvalues --- 0.43711 0.44223 0.47240 0.47837 0.50786 Eigenvalues --- 0.54658 RFO step: Lambda=-7.06243462D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.05744. Iteration 1 RMS(Cart)= 0.03694589 RMS(Int)= 0.00108503 Iteration 2 RMS(Cart)= 0.00230315 RMS(Int)= 0.00027764 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00027763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027763 ClnCor: largest displacement from symmetrization is 1.50D-04 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95594 0.00089 0.00045 0.00270 0.00272 3.95866 R2 3.83614 0.00106 -0.00005 0.01561 0.01543 3.85157 R3 3.88054 -0.00043 0.00026 -0.00583 -0.00539 3.87515 R4 3.84610 0.00061 -0.00020 0.00527 0.00502 3.85112 R5 3.95395 0.00091 0.00028 0.00588 0.00562 3.95956 R6 3.91031 -0.00056 0.00079 0.00545 0.00626 3.91657 R7 3.92148 -0.00033 0.00002 -0.00058 -0.00049 3.92099 R8 3.90242 -0.00009 0.00066 0.00536 0.00605 3.90847 R9 3.90173 -0.00057 0.00106 0.00433 0.00541 3.90715 R10 3.91584 -0.00151 0.00092 -0.01118 -0.01024 3.90559 R11 2.77346 0.00123 -0.00125 -0.00058 -0.00116 2.77230 R12 2.77456 0.00092 -0.00106 -0.00041 -0.00082 2.77374 R13 2.46983 0.03407 -0.00560 0.07131 0.06567 2.53551 R14 2.66234 -0.00131 -0.00061 -0.01143 -0.01197 2.65037 R15 2.04700 -0.00028 0.00015 0.00017 0.00032 2.04732 R16 2.67997 -0.00023 0.00071 -0.00268 -0.00200 2.67797 R17 2.04514 -0.00048 0.00016 -0.00015 0.00000 2.04515 R18 2.67967 0.00023 0.00044 0.00106 0.00146 2.68112 R19 2.04302 -0.00106 0.00034 0.00050 0.00085 2.04386 R20 2.66109 -0.00117 -0.00012 -0.00495 -0.00501 2.65608 R21 2.04567 -0.00056 0.00019 0.00003 0.00022 2.04589 R22 2.04716 -0.00044 0.00019 0.00034 0.00053 2.04770 R23 2.68073 -0.00033 0.00077 0.00318 0.00386 2.68459 R24 2.69986 -0.00318 0.00036 -0.00998 -0.00961 2.69024 R25 2.03600 -0.00021 0.00009 0.00039 0.00048 2.03648 R26 2.67880 -0.00004 0.00023 0.00199 0.00213 2.68094 R27 2.03747 -0.00044 0.00011 0.00018 0.00029 2.03776 R28 2.69525 -0.00167 0.00073 -0.00346 -0.00275 2.69250 R29 2.03715 -0.00053 0.00020 0.00071 0.00092 2.03807 R30 2.67319 -0.00059 0.00047 0.00117 0.00160 2.67479 R31 2.03552 -0.00026 0.00006 0.00009 0.00014 2.03567 R32 2.03865 -0.00136 0.00040 0.00032 0.00072 2.03938 R33 2.77346 0.00123 -0.00125 -0.00058 -0.00116 2.77230 R34 2.77456 0.00092 -0.00106 -0.00041 -0.00082 2.77374 R35 3.95594 0.00089 0.00045 0.00271 0.00272 3.95866 R36 2.66234 -0.00132 -0.00061 -0.01144 -0.01197 2.65037 R37 2.04700 -0.00028 0.00015 0.00017 0.00032 2.04732 R38 3.95395 0.00091 0.00028 0.00588 0.00562 3.95956 R39 2.66109 -0.00117 -0.00012 -0.00496 -0.00501 2.65608 R40 2.04716 -0.00044 0.00019 0.00034 0.00053 2.04770 R41 3.83614 0.00106 -0.00005 0.01563 0.01543 3.85157 R42 3.84610 0.00061 -0.00020 0.00529 0.00502 3.85112 R43 3.88054 -0.00043 0.00026 -0.00583 -0.00539 3.87515 R44 3.91031 -0.00056 0.00079 0.00544 0.00626 3.91657 R45 3.92148 -0.00033 0.00002 -0.00058 -0.00049 3.92099 R46 3.90242 -0.00009 0.00066 0.00535 0.00605 3.90847 R47 3.90173 -0.00058 0.00106 0.00434 0.00541 3.90715 R48 3.91584 -0.00152 0.00092 -0.01120 -0.01024 3.90559 R49 2.67997 -0.00023 0.00071 -0.00268 -0.00200 2.67797 R50 2.04514 -0.00048 0.00016 -0.00015 0.00000 2.04515 R51 2.67967 0.00023 0.00044 0.00105 0.00146 2.68112 R52 2.04567 -0.00056 0.00019 0.00003 0.00022 2.04589 R53 2.04302 -0.00106 0.00034 0.00050 0.00085 2.04386 R54 2.68073 -0.00033 0.00077 0.00318 0.00386 2.68459 R55 2.69986 -0.00318 0.00036 -0.00997 -0.00961 2.69024 R56 2.03600 -0.00021 0.00009 0.00039 0.00048 2.03648 R57 2.67880 -0.00004 0.00023 0.00199 0.00213 2.68094 R58 2.03747 -0.00044 0.00011 0.00018 0.00029 2.03776 R59 2.69525 -0.00166 0.00073 -0.00346 -0.00275 2.69250 R60 2.03715 -0.00053 0.00020 0.00071 0.00092 2.03807 R61 2.67319 -0.00059 0.00047 0.00117 0.00160 2.67479 R62 2.03552 -0.00026 0.00006 0.00009 0.00014 2.03567 R63 2.03865 -0.00136 0.00040 0.00032 0.00072 2.03938 A1 1.25428 -0.00045 -0.00004 -0.00238 -0.00243 1.25185 A2 1.46171 -0.00019 0.00003 -0.00035 -0.00041 1.46130 A3 1.17400 0.00027 -0.00006 0.00370 0.00341 1.17741 A4 2.89155 -0.00007 -0.00003 0.00165 0.00155 2.89310 A5 2.51833 -0.00005 -0.00005 -0.00274 -0.00270 2.51563 A6 1.90304 -0.00002 0.00008 -0.00047 -0.00026 1.90278 A7 1.75257 0.00037 0.00014 0.00264 0.00281 1.75538 A8 2.18728 0.00060 0.00003 0.00393 0.00393 2.19121 A9 1.27856 -0.00013 0.00022 -0.00275 -0.00259 1.27597 A10 1.46676 -0.00031 -0.00006 -0.00297 -0.00313 1.46364 A11 2.67927 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-0.00034 -0.00135 -0.02275 -0.02398 -1.57584 D175 2.67140 -0.00085 -0.00142 -0.02428 -0.02558 2.64581 D176 3.06178 -0.00050 -0.00084 -0.01791 -0.01869 3.04309 D177 1.21923 -0.00012 -0.00141 -0.01761 -0.01906 1.20017 D178 1.33846 -0.00038 -0.00129 -0.02196 -0.02315 1.31531 D179 1.96788 -0.00030 -0.00136 -0.02224 -0.02347 1.94441 D180 -2.46092 -0.00003 -0.00005 -0.00178 -0.00169 -2.46261 D181 -3.11712 0.00031 0.00019 0.00058 0.00086 -3.11626 D182 2.47164 0.00040 -0.00002 0.00139 0.00146 2.47310 D183 0.41171 -0.00010 -0.00009 -0.00015 -0.00015 0.41156 D184 0.80209 0.00024 0.00049 0.00622 0.00675 0.80884 D185 -1.04046 0.00062 -0.00008 0.00652 0.00638 -1.03408 D186 -0.92123 0.00037 0.00004 0.00217 0.00229 -0.91894 D187 -0.29181 0.00044 -0.00003 0.00189 0.00197 -0.28984 D188 0.45235 -0.00034 -0.00207 -0.02102 -0.02307 0.42928 D189 -2.87138 0.00006 -0.00593 -0.01014 -0.01609 -2.88747 D190 -2.93830 -0.00076 0.00093 -0.02012 -0.01909 -2.95738 D191 0.02116 -0.00036 -0.00293 -0.00924 -0.01210 0.00906 D192 3.09542 0.00032 0.00024 0.00453 0.00466 3.10008 D193 -2.50286 -0.00009 0.00026 0.00246 0.00271 -2.50015 D194 -0.95347 0.00010 0.00063 0.00052 0.00117 -0.95230 D195 -0.47776 0.00006 0.00017 0.00022 0.00038 -0.47738 D196 0.23179 0.00015 0.00016 0.00178 0.00192 0.23370 D197 0.91861 -0.00014 0.00019 0.00118 0.00136 0.91997 D198 2.69853 0.00016 0.00178 0.00253 0.00432 2.70284 D199 -3.10561 -0.00020 0.00030 -0.00175 -0.00136 -3.10697 D200 2.48992 0.00033 0.00049 0.00365 0.00413 2.49405 D201 -0.17324 -0.00022 0.00028 0.00135 0.00167 -0.17157 D202 0.52521 -0.00012 0.00050 0.00329 0.00379 0.52901 D203 0.97484 -0.00005 0.00012 0.00108 0.00115 0.97599 D204 -1.31826 0.00036 0.00072 0.00515 0.00590 -1.31236 D205 -0.87581 0.00041 0.00034 0.00266 0.00303 -0.87277 D206 2.52788 -0.00036 -0.00049 -0.00521 -0.00558 2.52230 D207 -2.51127 0.00012 -0.00054 -0.00043 -0.00110 -2.51237 D208 -0.68715 -0.00030 -0.00046 -0.00136 -0.00177 -0.68892 D209 0.04347 -0.00021 -0.00045 -0.00225 -0.00270 0.04077 D210 0.76412 0.00000 -0.00059 -0.00322 -0.00384 0.76028 D211 1.33032 -0.00032 -0.00085 -0.00862 -0.00943 1.32089 D212 -1.25988 0.00030 -0.00042 -0.00035 -0.00073 -1.26061 D213 2.14077 0.00041 0.00048 0.01313 0.01345 2.15422 D214 0.70806 -0.00028 0.00037 -0.00137 -0.00090 0.70716 D215 -1.43243 -0.00013 -0.00005 0.00301 0.00296 -1.42947 D216 -0.01383 0.00012 0.00042 0.00061 0.00104 -0.01279 D217 -0.71518 0.00005 0.00031 -0.00059 -0.00027 -0.71545 D218 -2.76641 -0.00010 0.00051 0.00112 0.00164 -2.76477 D219 2.75107 0.00023 0.00042 0.00237 0.00279 2.75386 D220 -1.42755 0.00011 0.00021 0.00436 0.00449 -1.42306 D221 1.52148 -0.00034 -0.00063 -0.00799 -0.00852 1.51295 D222 -0.71395 -0.00017 -0.00032 -0.00009 -0.00038 -0.71433 D223 0.78617 0.00002 -0.00019 -0.00315 -0.00335 0.78282 D224 0.03943 -0.00019 -0.00022 -0.00277 -0.00298 0.03645 D225 -2.75539 -0.00002 -0.00025 -0.00184 -0.00211 -2.75750 D226 2.76918 -0.00021 -0.00014 -0.00285 -0.00299 2.76619 D227 -0.64441 0.00039 0.00016 0.00483 0.00491 -0.63950 D228 -1.94854 -0.00036 0.00017 -0.00486 -0.00450 -1.95303 D229 0.07902 -0.00011 -0.00008 0.00068 0.00062 0.07963 D230 1.48406 0.00025 0.00032 0.00183 0.00218 1.48624 D231 0.76277 -0.00013 0.00014 0.00150 0.00163 0.76440 D232 2.75690 0.00043 0.00021 0.00246 0.00264 2.75954 D233 -2.76092 -0.00023 0.00015 0.00046 0.00058 -2.76034 D234 0.24458 0.00015 -0.00080 -0.00074 -0.00163 0.24295 D235 -0.97022 -0.00036 -0.00080 -0.00654 -0.00721 -0.97743 D236 0.86784 -0.00030 -0.00089 -0.00591 -0.00678 0.86107 D237 -1.48700 -0.00032 -0.00119 -0.00736 -0.00856 -1.49556 D238 1.36370 -0.00004 -0.00048 0.00140 0.00090 1.36460 D239 -2.75232 0.00016 -0.00079 -0.00384 -0.00465 -2.75697 D240 2.77230 0.00003 -0.00095 -0.00485 -0.00578 2.76651 D241 1.04523 0.00040 0.00034 0.00459 0.00482 1.05005 D242 -0.16029 -0.00016 0.00037 -0.00018 0.00031 -0.15998 D243 -0.79765 0.00014 0.00033 0.00213 0.00246 -0.79519 D244 -1.31911 -0.00019 0.00026 0.00020 0.00044 -1.31867 D245 -2.76811 0.00014 0.00042 0.00261 0.00302 -2.76509 D246 2.75531 -0.00003 0.00046 0.00261 0.00308 2.75839 D247 -0.09592 0.00088 -0.00050 0.02059 0.02009 -0.07583 D248 -3.05962 -0.00017 0.00287 -0.00435 -0.00143 -3.06105 D249 2.87812 0.00089 -0.00457 0.01962 0.01503 2.89315 D250 -0.08559 -0.00015 -0.00119 -0.00532 -0.00649 -0.09208 D251 0.08698 -0.00062 0.00056 -0.01404 -0.01346 0.07352 D252 3.05183 0.00040 -0.00284 0.01043 0.00758 3.05942 D253 -2.87669 -0.00094 0.00434 -0.02391 -0.01954 -2.89623 D254 0.08816 0.00009 0.00094 0.00057 0.00151 0.08966 D255 -0.01657 0.00020 0.00075 0.01325 0.01402 -0.00255 D256 -3.10470 -0.00022 0.00305 -0.00577 -0.00271 -3.10741 D257 3.12572 0.00006 -0.00344 0.00799 0.00459 3.13031 D258 0.03759 -0.00037 -0.00114 -0.01103 -0.01214 0.02545 D259 0.01599 -0.00033 -0.00066 -0.01497 -0.01566 0.00033 D260 3.11845 -0.00005 -0.00361 -0.00221 -0.00585 3.11259 D261 -3.12629 -0.00019 0.00346 -0.00975 -0.00627 -3.13256 D262 -0.02384 0.00009 0.00051 0.00301 0.00354 -0.02030 D263 0.01089 0.00000 -0.00055 -0.00654 -0.00710 0.00378 D264 -3.10320 -0.00031 0.00268 -0.01444 -0.01177 -3.11498 D265 3.09934 0.00043 -0.00284 0.01230 0.00947 3.10881 D266 -0.01475 0.00012 0.00039 0.00439 0.00480 -0.00995 D267 -0.00093 -0.00022 0.00014 -0.00283 -0.00264 -0.00358 D268 -3.12118 -0.00005 0.00399 -0.00232 0.00163 -3.11955 D269 3.11308 0.00010 -0.00311 0.00511 0.00206 3.11514 D270 -0.00716 0.00027 0.00074 0.00562 0.00633 -0.00083 D271 -0.00930 0.00034 0.00032 0.01097 0.01129 0.00200 D272 -3.11213 0.00007 0.00324 -0.00152 0.00170 -3.11043 D273 3.11126 0.00016 -0.00343 0.01033 0.00689 3.11816 D274 0.00843 -0.00010 -0.00052 -0.00216 -0.00270 0.00573 Item Value Threshold Converged? Maximum Force 0.034069 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.186233 0.001800 NO RMS Displacement 0.037944 0.001200 NO Predicted change in Energy=-4.746885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.214664 -0.357657 -0.006200 2 6 0 0.622768 -0.249442 0.000698 3 6 0 1.482481 -0.494460 1.163907 4 6 0 2.254404 -1.663609 1.229316 5 6 0 2.612341 -2.317610 0.024163 6 6 0 2.246023 -1.697185 -1.198066 7 6 0 1.475165 -0.522426 -1.162628 8 6 0 4.825160 0.280504 -1.143985 9 6 0 5.288235 -0.319615 0.057508 10 6 0 4.749396 0.409605 1.148641 11 6 0 3.953960 1.468067 0.622312 12 6 0 4.000650 1.385733 -0.789959 13 6 0 -0.622768 0.249442 -0.000698 14 6 0 -1.482481 0.494460 -1.163907 15 6 0 -1.475165 0.522426 1.162628 16 26 0 -3.214664 0.357657 0.006200 17 6 0 -2.254404 1.663609 -1.229316 18 6 0 -2.246023 1.697185 1.198066 19 6 0 -2.612341 2.317610 -0.024163 20 6 0 -4.825160 -0.280504 1.143985 21 6 0 -5.288235 0.319615 -0.057508 22 6 0 -4.749396 -0.409605 -1.148641 23 6 0 -3.953960 -1.468067 -0.622312 24 6 0 -4.000650 -1.385733 0.789959 25 1 0 1.357624 0.086791 2.069613 26 1 0 2.709678 -1.977131 2.159737 27 1 0 3.267388 -3.178227 0.030311 28 1 0 2.695694 -2.042155 -2.120504 29 1 0 1.347776 0.037024 -2.081849 30 1 0 5.049053 -0.045620 -2.146416 31 1 0 5.909935 -1.197590 0.131404 32 1 0 4.898020 0.186524 2.193296 33 1 0 3.393537 2.189816 1.192772 34 1 0 3.476085 2.033337 -1.475592 35 1 0 -1.357624 -0.086791 -2.069613 36 1 0 -1.347776 -0.037024 2.081849 37 1 0 -2.709678 1.977131 -2.159737 38 1 0 -2.695694 2.042155 2.120504 39 1 0 -3.267388 3.178227 -0.030311 40 1 0 -5.049053 0.045620 2.146416 41 1 0 -5.909935 1.197590 -0.131404 42 1 0 -4.898020 -0.186524 -2.193296 43 1 0 -3.393537 -2.189816 -1.192772 44 1 0 -3.476085 -2.033337 1.475592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.594163 0.000000 3 C 2.094833 1.467036 0.000000 4 C 2.038163 2.484272 1.402517 0.000000 5 C 2.050641 2.869891 2.428884 1.417121 0.000000 6 C 2.037927 2.483537 2.758344 2.427629 1.418788 7 C 2.095311 1.467798 2.326715 2.762410 2.433994 8 C 2.072560 4.387625 4.135269 4.002615 3.607123 9 C 2.074898 4.666341 3.967172 3.519031 3.339686 10 C 2.068273 4.333726 3.389735 3.244951 3.642686 11 C 2.067572 3.799090 3.202038 3.614462 4.060675 12 C 2.066751 3.835235 3.700526 4.052818 4.037938 13 C 3.885161 1.341732 2.518286 3.667535 4.129927 14 C 4.912184 2.518286 3.897137 4.934480 5.107525 15 C 4.912759 2.519362 3.127576 4.323527 5.105842 16 Fe 6.469009 3.885161 4.912184 5.957536 6.411814 17 C 5.957536 3.667535 4.934480 6.119200 6.411437 18 C 5.957493 3.667833 4.325068 5.616917 6.410954 19 C 6.411814 4.129927 5.107525 6.411437 6.984619 20 C 8.122047 5.566686 6.311300 7.213910 7.792319 21 C 8.529983 5.938616 6.927998 7.904461 8.329510 22 C 8.045752 5.496069 6.647659 7.502028 7.694877 23 C 7.280231 4.776989 5.804600 6.481555 6.652516 24 C 7.331545 4.825980 5.567668 6.276620 6.722090 25 H 2.820484 2.221142 1.083395 2.138741 3.396958 26 H 2.751179 3.464326 2.167027 1.082244 2.164734 27 H 2.821299 3.946224 3.416657 2.181243 1.081567 28 H 2.752662 3.465595 3.828134 3.399902 2.163890 29 H 2.819461 2.223668 3.291740 3.831180 3.402750 30 H 2.835997 4.923783 4.886730 4.671565 3.976294 31 H 2.826466 5.373100 4.600305 3.845190 3.484260 32 H 2.822694 4.824452 3.631706 3.367633 4.024941 33 H 2.821196 3.879199 3.295195 4.018438 4.721526 34 H 2.818565 3.941058 4.163073 4.740933 4.682527 35 H 5.023630 2.869598 4.322966 5.139653 5.012092 36 H 5.027783 2.873908 3.010351 4.043302 5.011753 37 H 6.722112 4.553054 5.893180 7.027288 7.179005 38 H 6.724157 4.556005 4.980626 6.247429 7.181743 39 H 7.383770 5.184900 6.121768 7.451190 8.048504 40 H 8.549000 6.071302 6.627061 7.556654 8.293719 41 H 9.257039 6.692350 7.693417 8.757537 9.220088 42 H 8.404065 5.941099 7.216400 8.065558 8.115675 43 H 6.959388 4.617372 5.674832 6.167872 6.129261 44 H 7.054767 4.707249 5.201218 5.747683 6.265492 6 7 8 9 10 6 C 0.000000 7 C 1.405537 0.000000 8 C 3.250559 3.444926 0.000000 9 C 3.567803 4.008661 1.420622 0.000000 10 C 4.026472 4.114758 2.297508 1.418690 0.000000 11 C 4.031085 3.645888 2.299805 2.301109 1.424810 12 C 3.570665 3.187166 1.423616 2.298758 2.296000 13 C 3.667833 2.519362 5.566686 5.938616 5.496069 14 C 4.325068 3.127576 6.311300 6.927998 6.647659 15 C 4.934247 3.899101 6.713650 6.904630 6.225600 16 Fe 5.957493 4.912759 8.122047 8.529983 8.045752 17 C 5.616917 4.323527 7.213910 7.904461 7.502028 18 C 6.118960 4.934247 7.582468 7.882474 7.113100 19 C 6.410954 5.105842 7.792319 8.329510 7.694877 20 C 7.582468 6.713650 9.933692 10.171663 9.599396 21 C 7.882474 6.904630 10.171663 10.596394 10.110239 22 C 7.113100 6.225600 9.599396 10.110239 9.806920 23 C 6.230872 5.537290 8.966750 9.338055 9.078014 24 C 6.562786 5.877282 9.187569 9.378511 8.939530 25 H 3.827473 3.291252 4.731654 4.434347 3.529379 26 H 3.401203 3.831226 4.526231 3.716945 3.298375 27 H 2.178436 3.418837 3.970951 3.500889 4.039746 28 H 1.082636 2.171818 3.298934 3.798967 4.573416 29 H 2.143688 1.083595 3.609858 4.497917 4.705943 30 H 3.388807 3.737359 1.077661 2.233733 3.339824 31 H 3.929547 4.668784 2.233409 1.078337 2.228160 32 H 4.699232 4.845696 3.339399 2.229358 1.078498 33 H 4.705494 4.072385 3.339978 3.343045 2.238181 34 H 3.937877 3.260913 2.236603 3.342255 3.338327 35 H 4.042181 3.006176 6.262469 6.981854 6.920929 36 H 5.140949 4.327960 6.972228 6.943663 6.184324 37 H 6.243747 4.975433 7.789999 8.611494 8.309049 38 H 7.029661 5.895092 8.385914 8.577706 7.683691 39 H 7.451912 6.121176 8.667550 9.243447 8.562945 40 H 8.212250 7.337429 10.410667 10.552557 9.855843 41 H 8.719927 7.652554 10.821674 11.302062 10.764793 42 H 7.369527 6.464719 9.790782 10.432814 10.227246 43 H 5.661038 5.146393 8.582066 8.968501 8.862650 44 H 6.324869 5.810158 9.007038 9.042185 8.586816 11 12 13 14 15 11 C 0.000000 12 C 1.415440 0.000000 13 C 4.776989 4.825980 0.000000 14 C 5.804600 5.567668 1.467036 0.000000 15 C 5.537290 5.877282 1.467798 2.326715 0.000000 16 Fe 7.280231 7.331545 2.594163 2.094833 2.095311 17 C 6.481555 6.276620 2.484272 1.402517 2.762410 18 C 6.230872 6.562786 2.483537 2.758344 1.405537 19 C 6.652516 6.722090 2.869891 2.428884 2.433994 20 C 8.966750 9.187569 4.387625 4.135269 3.444926 21 C 9.338055 9.378511 4.666341 3.967172 4.008661 22 C 9.078014 8.939530 4.333726 3.389735 4.114758 23 C 8.526733 8.452698 3.799090 3.202038 3.645888 24 C 8.452698 8.613824 3.835235 3.700526 3.187166 25 H 3.277738 4.104874 2.869598 4.322966 3.006176 26 H 3.972569 4.655767 4.553054 5.893180 4.975433 27 H 4.733910 4.694704 5.184900 6.121768 6.121176 28 H 4.629032 3.901753 4.556005 4.980626 5.895092 29 H 4.019026 3.244339 2.873908 3.010351 4.327960 30 H 3.340110 2.233360 6.071302 6.627061 7.337429 31 H 3.342538 3.341831 6.692350 7.693417 7.652554 32 H 2.236424 3.338141 5.941099 7.216400 6.464719 33 H 1.077228 2.224041 4.617372 5.674832 5.146393 34 H 2.224657 1.079191 4.707249 5.201218 5.810158 35 H 6.154427 5.702363 2.221142 1.083395 3.291252 36 H 5.701223 6.235156 2.223668 3.291740 1.083595 37 H 7.238993 6.874194 3.464326 2.167027 3.831226 38 H 6.840472 7.330942 3.465595 3.828134 2.171818 39 H 7.449727 7.524260 3.946224 3.416657 3.418837 40 H 9.241238 9.608086 4.923783 4.886730 3.737359 41 H 9.896346 9.934223 5.373100 4.600305 4.668784 42 H 9.435193 9.144817 4.824452 3.631706 4.845696 43 H 8.405972 8.223188 3.879199 3.295195 4.072385 44 H 8.257935 8.527856 3.941058 4.163073 3.260913 16 17 18 19 20 16 Fe 0.000000 17 C 2.038163 0.000000 18 C 2.037927 2.427629 0.000000 19 C 2.050641 1.417121 1.418788 0.000000 20 C 2.072560 4.002615 3.250559 3.607123 0.000000 21 C 2.074898 3.519031 3.567803 3.339686 1.420622 22 C 2.068273 3.244951 4.026472 3.642686 2.297508 23 C 2.067572 3.614462 4.031085 4.060675 2.299805 24 C 2.066751 4.052818 3.570665 4.037938 1.423616 25 H 5.023630 5.139653 4.042181 5.012092 6.262469 26 H 6.722112 7.027288 6.243747 7.179005 7.789999 27 H 7.383770 7.451190 7.451912 8.048504 8.667550 28 H 6.724157 6.247429 7.029661 7.181743 8.385914 29 H 5.027783 4.043302 5.140949 5.011753 6.972228 30 H 8.549000 7.556654 8.212250 8.293719 10.410667 31 H 9.257039 8.757537 8.719927 9.220088 10.821674 32 H 8.404065 8.065558 7.369527 8.115675 9.790782 33 H 6.959388 6.167872 5.661038 6.129261 8.582066 34 H 7.054767 5.747683 6.324869 6.265492 9.007038 35 H 2.820484 2.138741 3.827473 3.396958 4.731654 36 H 2.819461 3.831180 2.143688 3.402750 3.609858 37 H 2.751179 1.082244 3.401203 2.164734 4.526231 38 H 2.752662 3.399902 1.082636 2.163890 3.298934 39 H 2.821299 2.181243 2.178436 1.081567 3.970951 40 H 2.835997 4.671565 3.388807 3.976294 1.077661 41 H 2.826466 3.845190 3.929547 3.484260 2.233409 42 H 2.822694 3.367633 4.699232 4.024941 3.339399 43 H 2.821196 4.018438 4.705494 4.721526 3.339978 44 H 2.818565 4.740933 3.937877 4.682527 2.236603 21 22 23 24 25 21 C 0.000000 22 C 1.418690 0.000000 23 C 2.301109 1.424810 0.000000 24 C 2.298758 2.296000 1.415440 0.000000 25 H 6.981854 6.920929 6.154427 5.702363 0.000000 26 H 8.611494 8.309049 7.238993 6.874194 2.468998 27 H 9.243447 8.562945 7.449727 7.524260 4.297243 28 H 8.577706 7.683691 6.840472 7.330942 4.886709 29 H 6.943663 6.184324 5.701223 6.235156 4.151771 30 H 10.552557 9.855843 9.241238 9.608086 5.605272 31 H 11.302062 10.764793 9.896346 9.934223 5.111734 32 H 10.432814 10.227246 9.435193 9.144817 3.543960 33 H 8.968501 8.862650 8.405972 8.223188 3.055570 34 H 9.042185 8.586816 8.257935 8.527856 4.565676 35 H 4.434347 3.529379 3.277738 4.104874 4.953371 36 H 4.497917 4.705943 4.019026 3.244339 2.708259 37 H 3.716945 3.298375 3.972569 4.655767 6.164716 38 H 3.798967 4.573416 4.629032 3.901753 4.500602 39 H 3.500889 4.039746 4.733910 4.694704 5.946208 40 H 2.233733 3.339824 3.340110 2.233360 6.407269 41 H 1.078337 2.228160 3.342538 3.341831 7.674357 42 H 2.229358 1.078498 2.236424 3.338141 7.574970 43 H 3.343045 2.238181 1.077228 2.224041 6.196743 44 H 3.342255 3.338327 2.224657 1.079191 5.311549 26 27 28 29 30 26 H 0.000000 27 H 2.507614 0.000000 28 H 4.280758 2.498700 0.000000 29 H 4.889033 4.299299 2.478177 0.000000 30 H 5.267481 4.210189 3.086279 3.702762 0.000000 31 H 3.868263 3.303967 4.014440 5.218817 2.693811 32 H 3.077559 4.319608 5.331615 5.559086 4.348540 33 H 4.331990 5.493917 5.419813 4.420723 4.346043 34 H 5.466887 5.428785 4.199353 2.980355 2.691895 35 H 6.164716 5.946208 4.500602 2.708259 6.407269 36 H 4.498113 5.947748 6.166844 4.960630 7.667966 37 H 7.978939 8.191420 6.736041 4.498113 8.018080 38 H 6.736041 8.196319 7.983408 6.166844 9.085511 39 H 8.191420 9.116551 8.196319 5.947748 9.167022 40 H 8.018080 9.167022 9.085511 7.667966 10.973079 41 H 9.467096 10.168441 9.407939 7.604309 11.211835 42 H 8.946074 8.976002 7.817490 6.250789 9.948181 43 H 6.966619 6.844035 6.161268 5.313127 8.762667 44 H 6.223735 6.990997 7.143028 6.341247 9.473539 31 32 33 34 35 31 H 0.000000 32 H 2.681630 0.000000 33 H 4.351239 2.697721 0.000000 34 H 4.352580 4.346649 2.674223 0.000000 35 H 7.674357 7.574970 6.196743 5.311549 0.000000 36 H 7.604309 6.250789 5.313127 6.341247 4.151771 37 H 9.467096 8.946074 6.966619 6.223735 2.468998 38 H 9.407939 7.817490 6.161268 7.143028 4.886709 39 H 10.168441 8.976002 6.844035 6.990997 4.297243 40 H 11.211835 9.948181 8.762667 9.473539 5.605272 41 H 12.062971 11.101278 9.449473 9.518544 5.111734 42 H 11.101278 10.739821 9.266195 8.693015 3.543960 43 H 9.449473 9.266195 8.422374 8.068874 3.055570 44 H 9.518544 8.693015 8.068874 8.577879 4.565676 36 37 38 39 40 36 H 0.000000 37 H 4.889033 0.000000 38 H 2.478177 4.280758 0.000000 39 H 4.299299 2.507614 2.498700 0.000000 40 H 3.702762 5.267481 3.086279 4.210189 0.000000 41 H 5.218817 3.868263 4.014440 3.303967 2.693811 42 H 5.559086 3.077559 5.331615 4.319608 4.348540 43 H 4.420723 4.331990 5.419813 5.493917 4.346043 44 H 2.980355 5.466887 4.199353 5.428785 2.691895 41 42 43 44 41 H 0.000000 42 H 2.681630 0.000000 43 H 4.351239 2.697721 0.000000 44 H 4.352580 4.346649 2.674223 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.214664 -0.357657 -0.006200 2 6 0 0.622768 -0.249442 0.000698 3 6 0 1.482481 -0.494460 1.163907 4 6 0 2.254404 -1.663609 1.229316 5 6 0 2.612341 -2.317610 0.024163 6 6 0 2.246023 -1.697185 -1.198066 7 6 0 1.475165 -0.522426 -1.162628 8 6 0 4.825160 0.280504 -1.143985 9 6 0 5.288235 -0.319615 0.057508 10 6 0 4.749396 0.409605 1.148641 11 6 0 3.953960 1.468067 0.622312 12 6 0 4.000650 1.385733 -0.789959 13 6 0 -0.622768 0.249442 -0.000698 14 6 0 -1.482481 0.494460 -1.163907 15 6 0 -1.475165 0.522426 1.162628 16 26 0 -3.214664 0.357657 0.006200 17 6 0 -2.254404 1.663609 -1.229316 18 6 0 -2.246023 1.697185 1.198066 19 6 0 -2.612341 2.317610 -0.024163 20 6 0 -4.825160 -0.280504 1.143985 21 6 0 -5.288235 0.319615 -0.057508 22 6 0 -4.749396 -0.409605 -1.148641 23 6 0 -3.953960 -1.468067 -0.622312 24 6 0 -4.000650 -1.385733 0.789959 25 1 0 1.357624 0.086791 2.069613 26 1 0 2.709678 -1.977131 2.159737 27 1 0 3.267388 -3.178227 0.030311 28 1 0 2.695694 -2.042155 -2.120504 29 1 0 1.347776 0.037024 -2.081849 30 1 0 5.049053 -0.045620 -2.146416 31 1 0 5.909935 -1.197590 0.131404 32 1 0 4.898020 0.186524 2.193296 33 1 0 3.393537 2.189816 1.192772 34 1 0 3.476085 2.033337 -1.475592 35 1 0 -1.357624 -0.086791 -2.069613 36 1 0 -1.347776 -0.037024 2.081849 37 1 0 -2.709678 1.977131 -2.159737 38 1 0 -2.695694 2.042155 2.120504 39 1 0 -3.267388 3.178227 -0.030311 40 1 0 -5.049053 0.045620 2.146416 41 1 0 -5.909935 1.197590 -0.131404 42 1 0 -4.898020 -0.186524 -2.193296 43 1 0 -3.393537 -2.189816 -1.192772 44 1 0 -3.476085 -2.033337 1.475592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6916081 0.1057271 0.1022947 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2944.9877371718 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2944.9427467860 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66860 LenP2D= 141102. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 4.86D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000041 -0.000002 0.001312 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.89188149 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0026 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 66860 LenP2D= 141102. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.000175877 0.002658826 0.000356021 2 6 -0.003676916 0.001040368 -0.000424146 3 6 -0.002255619 -0.000012447 0.003120365 4 6 0.001065422 -0.001643266 -0.000135792 5 6 0.002113083 -0.000752635 -0.001251397 6 6 0.000520893 -0.000663793 0.000378354 7 6 -0.000830764 -0.002006326 -0.002286511 8 6 -0.000064646 -0.000180497 0.002198272 9 6 -0.000986195 0.001439727 -0.000696172 10 6 -0.000401124 -0.000505294 -0.000958453 11 6 0.001060031 -0.001146301 -0.001640952 12 6 0.000289651 0.000719439 0.000730669 13 6 0.003676916 -0.001040368 0.000424146 14 6 0.002255619 0.000012447 -0.003120365 15 6 0.000830764 0.002006326 0.002286511 16 26 -0.000175877 -0.002658826 -0.000356021 17 6 -0.001065422 0.001643266 0.000135792 18 6 -0.000520893 0.000663793 -0.000378354 19 6 -0.002113083 0.000752635 0.001251397 20 6 0.000064646 0.000180497 -0.002198272 21 6 0.000986195 -0.001439727 0.000696172 22 6 0.000401124 0.000505294 0.000958453 23 6 -0.001060031 0.001146301 0.001640952 24 6 -0.000289651 -0.000719439 -0.000730669 25 1 -0.001329890 -0.000557088 -0.000117463 26 1 -0.000362895 -0.000083769 -0.000404147 27 1 -0.000969837 0.001001460 0.000303289 28 1 -0.000580429 0.000334383 0.000487073 29 1 -0.001450940 -0.000995446 0.000221971 30 1 -0.000320295 -0.000268572 0.000390571 31 1 0.000060011 0.000803528 -0.000357426 32 1 -0.000141323 0.000392971 -0.000767952 33 1 -0.000001778 -0.000510891 0.000045496 34 1 0.000814642 -0.001060319 0.000869496 35 1 0.001329890 0.000557088 0.000117463 36 1 0.001450940 0.000995446 -0.000221971 37 1 0.000362895 0.000083769 0.000404147 38 1 0.000580429 -0.000334383 -0.000487073 39 1 0.000969837 -0.001001460 -0.000303289 40 1 0.000320295 0.000268572 -0.000390571 41 1 -0.000060011 -0.000803528 0.000357426 42 1 0.000141323 -0.000392971 0.000767952 43 1 0.000001778 0.000510891 -0.000045496 44 1 -0.000814642 0.001060319 -0.000869496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676916 RMS 0.001148258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005999524 RMS 0.000501361 Search for a local minimum. Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -4.54D-03 DEPred=-4.75D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 6.07D-01 DXNew= 4.8665D+00 1.8216D+00 Trust test= 9.56D-01 RLast= 6.07D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00381 0.00480 0.01354 0.01712 Eigenvalues --- 0.02205 0.02209 0.02340 0.02490 0.02571 Eigenvalues --- 0.02740 0.02758 0.03267 0.03277 0.03287 Eigenvalues --- 0.03305 0.03538 0.03551 0.03552 0.03567 Eigenvalues --- 0.03634 0.03636 0.03760 0.03775 0.03851 Eigenvalues --- 0.03877 0.03915 0.03919 0.03923 0.03959 Eigenvalues --- 0.03972 0.04003 0.04008 0.04031 0.04158 Eigenvalues --- 0.04187 0.04267 0.04277 0.04353 0.04371 Eigenvalues --- 0.04495 0.04503 0.04668 0.04692 0.04751 Eigenvalues --- 0.04787 0.04893 0.04900 0.05244 0.05261 Eigenvalues --- 0.05271 0.05284 0.05622 0.05712 0.05868 Eigenvalues --- 0.05883 0.05889 0.06355 0.06417 0.09575 Eigenvalues --- 0.09602 0.10296 0.10314 0.11093 0.11207 Eigenvalues --- 0.11691 0.11711 0.12409 0.12458 0.13484 Eigenvalues --- 0.13511 0.14080 0.14094 0.15222 0.15249 Eigenvalues --- 0.16031 0.16109 0.16383 0.16400 0.17898 Eigenvalues --- 0.18483 0.22856 0.24138 0.24423 0.24516 Eigenvalues --- 0.24575 0.24692 0.25203 0.26105 0.26669 Eigenvalues --- 0.27758 0.27828 0.29624 0.30342 0.32257 Eigenvalues --- 0.32277 0.33332 0.33470 0.36692 0.37193 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37616 0.41073 Eigenvalues --- 0.43730 0.44279 0.47226 0.47925 0.50755 Eigenvalues --- 0.63453 RFO step: Lambda=-2.64290720D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.47670. Iteration 1 RMS(Cart)= 0.05127940 RMS(Int)= 0.00100487 Iteration 2 RMS(Cart)= 0.00260095 RMS(Int)= 0.00036910 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00036910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036910 ClnCor: largest displacement from symmetrization is 7.86D-05 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95866 0.00118 0.00129 0.01321 0.01348 3.97214 R2 3.85157 0.00090 0.00735 0.00543 0.01275 3.86432 R3 3.87515 0.00013 -0.00257 -0.00001 -0.00215 3.87300 R4 3.85112 0.00069 0.00239 0.00901 0.01148 3.86260 R5 3.95956 0.00083 0.00268 0.00850 0.01003 3.96960 R6 3.91657 -0.00067 0.00298 -0.00360 -0.00056 3.91601 R7 3.92099 -0.00044 -0.00023 0.00475 0.00466 3.92565 R8 3.90847 -0.00069 0.00288 -0.00215 0.00080 3.90927 R9 3.90715 -0.00078 0.00258 -0.00261 0.00001 3.90716 R10 3.90559 -0.00048 -0.00488 0.00380 -0.00103 3.90457 R11 2.77230 -0.00049 -0.00055 -0.00098 -0.00049 2.77181 R12 2.77374 -0.00062 -0.00039 -0.00166 -0.00104 2.77269 R13 2.53551 -0.00600 0.03131 -0.03206 -0.00077 2.53473 R14 2.65037 0.00116 -0.00570 0.00436 -0.00117 2.64920 R15 2.04732 -0.00024 0.00015 0.00033 0.00048 2.04780 R16 2.67797 0.00003 -0.00095 0.00206 0.00116 2.67913 R17 2.04515 -0.00047 0.00000 -0.00045 -0.00045 2.04470 R18 2.68112 -0.00037 0.00069 -0.00123 -0.00050 2.68062 R19 2.04386 -0.00138 0.00040 -0.00197 -0.00156 2.04230 R20 2.65608 -0.00027 -0.00239 -0.00255 -0.00477 2.65131 R21 2.04589 -0.00076 0.00010 -0.00132 -0.00122 2.04467 R22 2.04770 -0.00053 0.00025 -0.00034 -0.00009 2.04761 R23 2.68459 -0.00142 0.00184 -0.00391 -0.00227 2.68231 R24 2.69024 -0.00064 -0.00458 0.00156 -0.00304 2.68720 R25 2.03648 -0.00035 0.00023 -0.00036 -0.00013 2.03635 R26 2.68094 -0.00059 0.00102 -0.00343 -0.00257 2.67836 R27 2.03776 -0.00064 0.00014 -0.00107 -0.00093 2.03683 R28 2.69250 -0.00084 -0.00131 0.00087 -0.00051 2.69199 R29 2.03807 -0.00084 0.00044 -0.00125 -0.00081 2.03726 R30 2.67479 -0.00113 0.00076 -0.00166 -0.00100 2.67379 R31 2.03567 -0.00032 0.00007 -0.00033 -0.00027 2.03540 R32 2.03938 -0.00159 0.00034 -0.00200 -0.00166 2.03772 R33 2.77230 -0.00049 -0.00055 -0.00099 -0.00049 2.77181 R34 2.77374 -0.00062 -0.00039 -0.00166 -0.00104 2.77269 R35 3.95866 0.00118 0.00129 0.01322 0.01348 3.97214 R36 2.65037 0.00115 -0.00570 0.00435 -0.00117 2.64920 R37 2.04732 -0.00024 0.00015 0.00033 0.00048 2.04780 R38 3.95956 0.00083 0.00268 0.00850 0.01003 3.96960 R39 2.65608 -0.00027 -0.00239 -0.00254 -0.00477 2.65131 R40 2.04770 -0.00053 0.00025 -0.00034 -0.00009 2.04761 R41 3.85157 0.00091 0.00735 0.00544 0.01275 3.86432 R42 3.85112 0.00069 0.00239 0.00901 0.01148 3.86260 R43 3.87515 0.00013 -0.00257 -0.00001 -0.00215 3.87300 R44 3.91657 -0.00067 0.00298 -0.00361 -0.00056 3.91601 R45 3.92099 -0.00044 -0.00023 0.00474 0.00466 3.92565 R46 3.90847 -0.00069 0.00288 -0.00215 0.00080 3.90927 R47 3.90715 -0.00079 0.00258 -0.00262 0.00001 3.90716 R48 3.90559 -0.00049 -0.00488 0.00379 -0.00103 3.90457 R49 2.67797 0.00003 -0.00095 0.00206 0.00116 2.67913 R50 2.04515 -0.00047 0.00000 -0.00045 -0.00045 2.04470 R51 2.68112 -0.00037 0.00069 -0.00123 -0.00050 2.68062 R52 2.04589 -0.00076 0.00010 -0.00132 -0.00122 2.04467 R53 2.04386 -0.00138 0.00040 -0.00197 -0.00156 2.04230 R54 2.68459 -0.00142 0.00184 -0.00391 -0.00227 2.68231 R55 2.69024 -0.00064 -0.00458 0.00156 -0.00304 2.68720 R56 2.03648 -0.00035 0.00023 -0.00036 -0.00013 2.03635 R57 2.68094 -0.00059 0.00102 -0.00343 -0.00257 2.67836 R58 2.03776 -0.00064 0.00014 -0.00107 -0.00093 2.03683 R59 2.69250 -0.00084 -0.00131 0.00087 -0.00051 2.69199 R60 2.03807 -0.00084 0.00044 -0.00125 -0.00081 2.03726 R61 2.67479 -0.00113 0.00076 -0.00166 -0.00100 2.67379 R62 2.03567 -0.00032 0.00007 -0.00033 -0.00027 2.03540 R63 2.03938 -0.00159 0.00034 -0.00200 -0.00166 2.03772 A1 1.25185 0.00006 -0.00116 0.00146 0.00031 1.25216 A2 1.46130 -0.00013 -0.00020 -0.00057 -0.00094 1.46036 A3 1.17741 0.00004 0.00162 0.00306 0.00420 1.18161 A4 2.89310 -0.00007 0.00074 0.00118 0.00178 2.89488 A5 2.51563 0.00019 -0.00128 -0.00081 -0.00187 2.51376 A6 1.90278 0.00012 -0.00012 -0.00010 0.00001 1.90279 A7 1.75538 0.00012 0.00134 0.00038 0.00177 1.75715 A8 2.19121 0.00000 0.00187 0.00083 0.00260 2.19381 A9 1.27597 -0.00029 -0.00124 -0.00285 -0.00419 1.27178 A10 1.46364 -0.00015 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0.00255 0.00034 -0.00668 0.00764 0.00090 0.00345 D121 3.10741 0.00034 0.00129 0.00694 0.00820 3.11561 D122 -3.13031 0.00020 -0.00219 0.00689 0.00466 -3.12565 D123 -0.02545 0.00020 0.00579 0.00618 0.01197 -0.01348 D124 -0.00033 -0.00032 0.00746 -0.00718 0.00034 0.00001 D125 -3.11259 -0.00012 0.00279 -0.00077 0.00204 -3.11055 D126 3.13256 -0.00018 0.00299 -0.00644 -0.00344 3.12912 D127 0.02030 0.00002 -0.00169 -0.00004 -0.00174 0.01856 D128 -0.00378 -0.00023 0.00338 -0.00521 -0.00178 -0.00557 D129 3.11498 -0.00005 0.00561 -0.00284 0.00281 3.11779 D130 -3.10881 -0.00023 -0.00452 -0.00445 -0.00898 -3.11780 D131 0.00995 -0.00004 -0.00229 -0.00209 -0.00439 0.00556 D132 0.00358 0.00004 0.00126 0.00077 0.00200 0.00557 D133 3.11955 0.00002 -0.00078 -0.00150 -0.00227 3.11728 D134 -3.11514 -0.00015 -0.00098 -0.00163 -0.00263 -3.11777 D135 0.00083 -0.00017 -0.00302 -0.00390 -0.00689 -0.00606 D136 -0.00200 0.00017 -0.00538 0.00396 -0.00144 -0.00344 D137 3.11043 -0.00002 -0.00081 -0.00244 -0.00322 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-1.29409 D156 -3.03050 0.00047 0.00938 0.02500 0.03415 -2.99635 D157 -2.59157 0.00022 0.01194 0.02324 0.03486 -2.55672 D158 -1.87835 0.00015 0.01145 0.02410 0.03517 -1.84317 D159 -1.27560 -0.00001 0.01204 0.02309 0.03483 -1.24077 D160 2.46107 0.00010 0.00126 0.00730 0.00823 2.46929 D161 3.11769 -0.00007 0.00066 0.00607 0.00650 3.12419 D162 -2.47044 -0.00020 0.00072 0.00534 0.00585 -2.46459 D163 0.91325 -0.00041 -0.00511 -0.00026 -0.00523 0.90802 D164 -0.79792 0.00021 -0.00232 0.00607 0.00368 -0.79424 D165 -0.35899 -0.00004 0.00024 0.00431 0.00438 -0.35460 D166 0.35424 -0.00012 -0.00025 0.00516 0.00470 0.35894 D167 0.95698 -0.00027 0.00035 0.00416 0.00435 0.96134 D168 -0.42608 0.00070 0.00437 0.02678 0.03127 -0.39480 D169 2.89072 0.00053 0.00686 0.02688 0.03402 2.92474 D170 2.96317 0.00030 0.00673 0.00683 0.01330 2.97647 D171 -0.00321 0.00013 0.00922 0.00694 0.01604 0.01283 D172 -0.22836 -0.00037 -0.01293 -0.02629 -0.03874 -0.26710 D173 -0.88201 -0.00060 -0.01172 -0.02715 -0.03847 -0.92048 D174 -1.57584 -0.00051 -0.01143 -0.02739 -0.03845 -1.61429 D175 2.64581 -0.00045 -0.01220 -0.02496 -0.03682 2.60899 D176 3.04309 -0.00057 -0.00891 -0.02529 -0.03398 3.00911 D177 1.20017 0.00000 -0.00909 -0.01942 -0.02846 1.17172 D178 1.31531 -0.00030 -0.01103 -0.02479 -0.03550 1.27981 D179 1.94441 -0.00047 -0.01119 -0.02598 -0.03678 1.90764 D180 -2.46261 0.00009 -0.00081 -0.00768 -0.00818 -2.47079 D181 -3.11626 -0.00014 0.00041 -0.00854 -0.00791 -3.12417 D182 2.47310 -0.00005 0.00069 -0.00878 -0.00789 2.46521 D183 0.41156 0.00001 -0.00007 -0.00636 -0.00626 0.40530 D184 0.80884 -0.00011 0.00322 -0.00668 -0.00342 0.80542 D185 -1.03408 0.00046 0.00304 -0.00081 0.00210 -1.03198 D186 -0.91894 0.00016 0.00109 -0.00619 -0.00494 -0.92388 D187 -0.28984 -0.00001 0.00094 -0.00738 -0.00622 -0.29605 D188 0.42928 -0.00062 -0.01100 -0.02125 -0.03239 0.39689 D189 -2.88747 -0.00041 -0.00767 -0.02235 -0.03034 -2.91780 D190 -2.95738 -0.00049 -0.00910 -0.00803 -0.01682 -2.97420 D191 0.00906 -0.00028 -0.00577 -0.00913 -0.01476 -0.00571 D192 3.10008 0.00022 0.00222 0.00435 0.00631 3.10639 D193 -2.50015 -0.00001 0.00129 0.00160 0.00285 -2.49730 D194 -0.95230 -0.00003 0.00056 -0.00126 -0.00063 -0.95293 D195 -0.47738 0.00000 0.00018 0.00134 0.00152 -0.47586 D196 0.23370 0.00000 0.00091 0.00043 0.00131 0.23501 D197 0.91997 -0.00005 0.00065 0.00164 0.00228 0.92224 D198 2.70284 0.00008 0.00206 0.00324 0.00529 2.70813 D199 -3.10697 0.00011 -0.00065 -0.00034 -0.00074 -3.10771 D200 2.49405 0.00000 0.00197 0.00069 0.00269 2.49674 D201 -0.17157 0.00010 0.00080 0.00154 0.00240 -0.16916 D202 0.52901 -0.00014 0.00181 0.00057 0.00240 0.53141 D203 0.97599 0.00008 0.00055 0.00326 0.00379 0.97978 D204 -1.31236 0.00012 0.00281 -0.00032 0.00245 -1.30991 D205 -0.87277 0.00010 0.00145 0.00081 0.00228 -0.87049 D206 2.52230 0.00000 -0.00266 -0.00256 -0.00498 2.51731 D207 -2.51237 0.00008 -0.00052 0.00055 -0.00025 -2.51262 D208 -0.68892 0.00004 -0.00084 -0.00056 -0.00133 -0.69025 D209 0.04077 -0.00018 -0.00129 -0.00196 -0.00324 0.03753 D210 0.76028 -0.00015 -0.00183 -0.00362 -0.00548 0.75480 D211 1.32089 -0.00038 -0.00450 -0.00772 -0.01214 1.30875 D212 -1.26061 0.00020 -0.00035 0.00283 0.00243 -1.25817 D213 2.15422 0.00028 0.00641 0.00679 0.01281 2.16703 D214 0.70716 -0.00019 -0.00043 -0.00178 -0.00197 0.70520 D215 -1.42947 0.00014 0.00141 0.00434 0.00573 -1.42375 D216 -0.01279 -0.00003 0.00050 0.00030 0.00083 -0.01196 D217 -0.71545 0.00004 -0.00013 0.00021 0.00011 -0.71534 D218 -2.76477 -0.00003 0.00078 0.00176 0.00256 -2.76221 D219 2.75386 0.00000 0.00133 0.00086 0.00220 2.75605 D220 -1.42306 -0.00037 0.00214 -0.00194 0.00001 -1.42305 D221 1.51295 -0.00010 -0.00406 -0.00358 -0.00742 1.50554 D222 -0.71433 0.00009 -0.00018 -0.00029 -0.00045 -0.71477 D223 0.78282 -0.00007 -0.00160 -0.00263 -0.00426 0.77856 D224 0.03645 0.00005 -0.00142 -0.00069 -0.00211 0.03434 D225 -2.75750 -0.00008 -0.00101 -0.00172 -0.00275 -2.76025 D226 2.76619 0.00003 -0.00142 -0.00147 -0.00289 2.76330 D227 -0.63950 0.00001 0.00234 0.00233 0.00446 -0.63504 D228 -1.95303 -0.00040 -0.00214 -0.00610 -0.00784 -1.96088 D229 0.07963 0.00019 0.00029 0.00203 0.00231 0.08194 D230 1.48624 0.00000 0.00104 -0.00173 -0.00071 1.48554 D231 0.76440 0.00019 0.00078 0.00378 0.00452 0.76892 D232 2.75954 0.00007 0.00126 0.00083 0.00205 2.76159 D233 -2.76034 0.00008 0.00028 0.00144 0.00169 -2.75866 D234 0.24295 -0.00013 -0.00078 -0.00102 -0.00202 0.24093 D235 -0.97743 -0.00024 -0.00344 -0.00479 -0.00796 -0.98539 D236 0.86107 -0.00004 -0.00323 -0.00261 -0.00585 0.85522 D237 -1.49556 -0.00011 -0.00408 -0.00099 -0.00498 -1.50054 D238 1.36460 0.00025 0.00043 0.00428 0.00462 1.36922 D239 -2.75697 -0.00015 -0.00222 -0.00291 -0.00518 -2.76216 D240 2.76651 0.00008 -0.00276 -0.00182 -0.00457 2.76194 D241 1.05005 0.00011 0.00230 0.00283 0.00489 1.05494 D242 -0.15998 -0.00012 0.00015 -0.00153 -0.00112 -0.16110 D243 -0.79519 0.00008 0.00117 0.00152 0.00271 -0.79247 D244 -1.31867 -0.00013 0.00021 -0.00316 -0.00291 -1.32158 D245 -2.76509 0.00013 0.00144 0.00126 0.00267 -2.76242 D246 2.75839 0.00009 0.00147 0.00232 0.00381 2.76220 D247 -0.07583 0.00064 0.00958 0.00970 0.01947 -0.05636 D248 -3.06105 -0.00013 -0.00068 -0.00060 -0.00115 -3.06221 D249 2.89315 0.00079 0.00716 0.00961 0.01685 2.90999 D250 -0.09208 0.00002 -0.00310 -0.00069 -0.00377 -0.09585 D251 0.07352 -0.00060 -0.00642 -0.01181 -0.01842 0.05510 D252 3.05942 0.00015 0.00362 -0.00173 0.00181 3.06123 D253 -2.89623 -0.00078 -0.00931 -0.01042 -0.01982 -2.91606 D254 0.08966 -0.00003 0.00072 -0.00034 0.00041 0.09007 D255 -0.00255 -0.00034 0.00668 -0.00763 -0.00090 -0.00345 D256 -3.10741 -0.00034 -0.00129 -0.00693 -0.00820 -3.11561 D257 3.13031 -0.00020 0.00219 -0.00689 -0.00466 3.12565 D258 0.02545 -0.00020 -0.00579 -0.00619 -0.01197 0.01348 D259 0.00033 0.00031 -0.00746 0.00716 -0.00034 -0.00001 D260 3.11259 0.00012 -0.00279 0.00077 -0.00204 3.11055 D261 -3.13256 0.00017 -0.00299 0.00643 0.00344 -3.12912 D262 -0.02030 -0.00002 0.00169 0.00004 0.00174 -0.01856 D263 0.00378 0.00023 -0.00338 0.00521 0.00178 0.00557 D264 -3.11498 0.00004 -0.00561 0.00284 -0.00281 -3.11779 D265 3.10881 0.00023 0.00452 0.00445 0.00898 3.11780 D266 -0.00995 0.00004 0.00229 0.00209 0.00439 -0.00556 D267 -0.00358 -0.00004 -0.00126 -0.00078 -0.00200 -0.00557 D268 -3.11955 -0.00002 0.00078 0.00150 0.00227 -3.11728 D269 3.11514 0.00015 0.00098 0.00162 0.00263 3.11777 D270 -0.00083 0.00017 0.00302 0.00390 0.00689 0.00606 D271 0.00200 -0.00017 0.00538 -0.00395 0.00144 0.00344 D272 -3.11043 0.00002 0.00081 0.00244 0.00322 -3.10721 D273 3.11816 -0.00019 0.00329 -0.00625 -0.00295 3.11521 D274 0.00573 0.00001 -0.00129 0.00014 -0.00116 0.00456 Item Value Threshold Converged? Maximum Force 0.006000 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.257171 0.001800 NO RMS Displacement 0.052553 0.001200 NO Predicted change in Energy=-1.915835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.159819 -0.389996 -0.004743 2 6 0 0.591361 -0.316343 0.002457 3 6 0 1.430856 -0.588535 1.174036 4 6 0 2.237972 -1.733359 1.231070 5 6 0 2.626539 -2.368686 0.024694 6 6 0 2.231057 -1.766110 -1.197071 7 6 0 1.424807 -0.618293 -1.166734 8 6 0 4.748148 0.301656 -1.141890 9 6 0 5.233519 -0.283148 0.056930 10 6 0 4.671507 0.426246 1.147673 11 6 0 3.841379 1.458276 0.623153 12 6 0 3.888067 1.377577 -0.788681 13 6 0 -0.591361 0.316343 -0.002457 14 6 0 -1.430856 0.588535 -1.174036 15 6 0 -1.424807 0.618293 1.166734 16 26 0 -3.159819 0.389996 0.004743 17 6 0 -2.237972 1.733359 -1.231070 18 6 0 -2.231057 1.766110 1.197071 19 6 0 -2.626539 2.368686 -0.024694 20 6 0 -4.748148 -0.301656 1.141890 21 6 0 -5.233519 0.283148 -0.056930 22 6 0 -4.671507 -0.426246 -1.147673 23 6 0 -3.841379 -1.458276 -0.623153 24 6 0 -3.888067 -1.377577 0.788681 25 1 0 1.271452 -0.026389 2.086658 26 1 0 2.698758 -2.039105 2.161088 27 1 0 3.306809 -3.208431 0.032360 28 1 0 2.682418 -2.100826 -2.121705 29 1 0 1.261924 -0.079901 -2.092843 30 1 0 4.979913 -0.020163 -2.143848 31 1 0 5.890017 -1.135076 0.127461 32 1 0 4.830135 0.210558 2.191967 33 1 0 3.257448 2.157394 1.197936 34 1 0 3.341096 2.004031 -1.475075 35 1 0 -1.271452 0.026389 -2.086658 36 1 0 -1.261924 0.079901 2.092843 37 1 0 -2.698758 2.039105 -2.161088 38 1 0 -2.682418 2.100826 2.121705 39 1 0 -3.306809 3.208431 -0.032360 40 1 0 -4.979913 0.020163 2.143848 41 1 0 -5.890017 1.135076 -0.127461 42 1 0 -4.830135 -0.210558 -2.191967 43 1 0 -3.257448 -2.157394 -1.197936 44 1 0 -3.341096 -2.004031 1.475075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.569524 0.000000 3 C 2.101964 1.466778 0.000000 4 C 2.044911 2.495747 1.401895 0.000000 5 C 2.049504 2.890424 2.433019 1.417734 0.000000 6 C 2.044000 2.495856 2.765710 2.428372 1.418524 7 C 2.100621 1.467246 2.340966 2.766599 2.434652 8 C 2.072263 4.355494 4.142509 4.009141 3.604562 9 C 2.077366 4.642595 3.975101 3.529167 3.338690 10 C 2.068698 4.302388 3.395923 3.254679 3.640689 11 C 2.067580 3.754617 3.209912 3.623122 4.059511 12 C 2.066209 3.789925 3.708873 4.059572 4.035779 13 C 3.817103 1.341324 2.508446 3.705130 4.191061 14 C 4.837258 2.508446 3.884370 4.963469 5.161837 15 C 4.838161 2.508789 3.100210 4.353201 5.161366 16 Fe 6.367599 3.817103 4.837258 5.928631 6.410356 17 C 5.928631 3.705130 4.963469 6.173681 6.485921 18 C 5.929140 3.705369 4.353676 5.676236 6.485927 19 C 6.410356 4.191061 5.161837 6.485921 7.073892 20 C 7.991153 5.459752 6.185744 7.131872 7.739945 21 C 8.420449 5.855949 6.832935 7.845280 8.295745 22 C 7.914371 5.388196 6.531118 7.423467 7.642577 23 C 7.109180 4.620020 5.637623 6.361786 6.563727 24 C 7.160834 4.670080 5.390920 6.152287 6.633706 25 H 2.841144 2.211446 1.083650 2.140078 3.402104 26 H 2.760971 3.474007 2.164718 1.082007 2.162873 27 H 2.822508 3.967205 3.418548 2.180632 1.080739 28 H 2.763400 3.474041 3.836058 3.402009 2.163770 29 H 2.838720 2.212655 3.310551 3.838618 3.403626 30 H 2.832894 4.894255 4.891544 4.673687 3.969446 31 H 2.833126 5.362994 4.612824 3.861778 3.490364 32 H 2.824209 4.799873 3.637284 3.379563 4.025595 33 H 2.818717 3.828389 3.298051 4.022236 4.718044 34 H 2.815334 3.889508 4.169916 4.744279 4.677665 35 H 4.913645 2.819918 4.279337 5.140048 5.038702 36 H 4.916552 2.821594 2.922684 4.034828 5.039143 37 H 6.698753 4.588458 5.922943 7.078808 7.250176 38 H 6.697590 4.588197 5.004974 6.301146 7.249759 39 H 7.400454 5.255566 6.190138 7.534065 8.143224 40 H 8.428518 5.978118 6.512220 7.483707 8.249577 41 H 9.178259 6.643174 7.632818 8.725694 9.210386 42 H 8.285863 5.849727 7.118487 7.999640 8.072985 43 H 6.762302 4.432127 5.483408 6.023248 6.013383 44 H 6.859801 4.525607 4.986560 5.590957 6.152174 6 7 8 9 10 6 C 0.000000 7 C 1.403013 0.000000 8 C 3.257982 3.448408 0.000000 9 C 3.575817 4.014468 1.419419 0.000000 10 C 4.032374 4.121722 2.294231 1.417328 0.000000 11 C 4.037700 3.654539 2.296819 2.300265 1.424542 12 C 3.577042 3.192815 1.422006 2.298544 2.295273 13 C 3.705369 2.508789 5.459752 5.855949 5.388196 14 C 4.353676 3.100210 6.185744 6.832935 6.531118 15 C 4.963698 3.885166 6.598135 6.810107 6.099368 16 Fe 5.929140 4.838161 7.991153 8.420449 7.914371 17 C 5.676236 4.353201 7.131872 7.845280 7.423467 18 C 6.174056 4.963698 7.504977 7.824275 7.031576 19 C 6.485927 5.161366 7.739945 8.295745 7.642577 20 C 7.504977 6.598135 9.785667 10.040476 9.447739 21 C 7.824275 6.810107 10.040476 10.482963 9.979031 22 C 7.031576 6.099368 9.447739 9.979031 9.658532 23 C 6.107260 5.360389 8.783304 9.175904 8.896992 24 C 6.444986 5.711987 9.007283 9.216103 8.754938 25 H 3.838014 3.310351 4.755897 4.459114 3.556254 26 H 3.401544 3.836151 4.537491 3.733079 3.316127 27 H 2.179227 3.418855 3.972031 3.502869 4.039455 28 H 1.081993 2.165978 3.316504 3.815562 4.586000 29 H 2.141244 1.083548 3.633684 4.520663 4.731003 30 H 3.391301 3.735142 1.077591 2.230896 3.335942 31 H 3.942154 4.677617 2.231438 1.077844 2.227852 32 H 4.706167 4.854289 3.336109 2.228194 1.078069 33 H 4.709928 4.081014 3.337775 3.341107 2.235836 34 H 3.939979 3.262487 2.233582 3.340582 3.337395 35 H 4.033856 2.920906 6.099504 6.856050 6.777871 36 H 5.141227 4.281453 6.828883 6.816709 6.018214 37 H 6.301752 5.005427 7.714526 8.557656 8.238326 38 H 7.078821 5.922562 8.312724 8.521073 7.604812 39 H 7.534625 6.190218 8.634971 9.226932 8.531503 40 H 8.145588 7.237957 10.271830 10.428874 9.711188 41 H 8.689810 7.593487 10.718872 11.215097 10.661810 42 H 7.298630 6.351508 9.649277 10.312126 10.091576 43 H 5.502435 4.928826 8.374941 8.785443 8.662875 44 H 6.184324 5.622567 8.809119 8.859830 8.379453 11 12 13 14 15 11 C 0.000000 12 C 1.414909 0.000000 13 C 4.620020 4.670080 0.000000 14 C 5.637623 5.390920 1.466778 0.000000 15 C 5.360389 5.711987 1.467246 2.340966 0.000000 16 Fe 7.109180 7.160834 2.569524 2.101964 2.100621 17 C 6.361786 6.152287 2.495747 1.401895 2.766599 18 C 6.107260 6.444986 2.495856 2.765710 1.403013 19 C 6.563727 6.633706 2.890424 2.433019 2.434652 20 C 8.783304 9.007283 4.355494 4.142509 3.448408 21 C 9.175904 9.216103 4.642595 3.975101 4.014468 22 C 8.896992 8.754938 4.302388 3.395923 4.121722 23 C 8.311699 8.234913 3.754617 3.209912 3.654539 24 C 8.234913 8.399238 3.789925 3.708873 3.192815 25 H 3.309170 4.133445 2.819918 4.279337 2.920906 26 H 3.987794 4.667902 4.588458 5.922943 5.005427 27 H 4.734232 4.695044 5.255566 6.190138 6.190218 28 H 4.641621 3.915332 4.588197 5.004974 5.922562 29 H 4.049224 3.274402 2.821594 2.922684 4.281453 30 H 3.337414 2.232103 5.978118 6.512220 7.237957 31 H 3.341871 3.340740 6.643174 7.632818 7.593487 32 H 2.235088 3.336718 5.849727 7.118487 6.351508 33 H 1.077087 2.225409 4.432127 5.483408 4.928826 34 H 2.225014 1.078312 4.525607 4.986560 5.622567 35 H 5.961075 5.489179 2.211446 1.083650 3.310351 36 H 5.486676 6.042313 2.212655 3.310551 1.083548 37 H 7.131813 6.760724 3.474007 2.164718 3.836151 38 H 6.724468 7.222514 3.474041 3.836058 2.165978 39 H 7.388459 7.462592 3.967205 3.418548 3.418855 40 H 9.066194 9.438398 4.894255 4.891544 3.735142 41 H 9.765652 9.803415 5.362994 4.612824 4.677617 42 H 9.268499 8.972092 4.799873 3.637284 4.854289 43 H 8.172074 7.982599 3.828389 3.298051 4.081014 44 H 8.018809 8.295822 3.889508 4.169916 3.262487 16 17 18 19 20 16 Fe 0.000000 17 C 2.044911 0.000000 18 C 2.044000 2.428372 0.000000 19 C 2.049504 1.417734 1.418524 0.000000 20 C 2.072263 4.009141 3.257982 3.604562 0.000000 21 C 2.077366 3.529167 3.575817 3.338690 1.419419 22 C 2.068698 3.254679 4.032374 3.640689 2.294231 23 C 2.067580 3.623122 4.037700 4.059511 2.296819 24 C 2.066209 4.059572 3.577042 4.035779 1.422006 25 H 4.913645 5.140048 4.033856 5.038702 6.099504 26 H 6.698753 7.078808 6.301752 7.250176 7.714526 27 H 7.400454 7.534065 7.534625 8.143224 8.634971 28 H 6.697590 6.301146 7.078821 7.249759 8.312724 29 H 4.916552 4.034828 5.141227 5.039143 6.828883 30 H 8.428518 7.483707 8.145588 8.249577 10.271830 31 H 9.178259 8.725694 8.689810 9.210386 10.718872 32 H 8.285863 7.999640 7.298630 8.072985 9.649277 33 H 6.762302 6.023248 5.502435 6.013383 8.374941 34 H 6.859801 5.590957 6.184324 6.152174 8.809119 35 H 2.841144 2.140078 3.838014 3.402104 4.755897 36 H 2.838720 3.838618 2.141244 3.403626 3.633684 37 H 2.760971 1.082007 3.401544 2.162873 4.537491 38 H 2.763400 3.402009 1.081993 2.163770 3.316504 39 H 2.822508 2.180632 2.179227 1.080739 3.972031 40 H 2.832894 4.673687 3.391301 3.969446 1.077591 41 H 2.833126 3.861778 3.942154 3.490364 2.231438 42 H 2.824209 3.379563 4.706167 4.025595 3.336109 43 H 2.818717 4.022236 4.709928 4.718044 3.337775 44 H 2.815334 4.744279 3.939979 4.677665 2.233582 21 22 23 24 25 21 C 0.000000 22 C 1.417328 0.000000 23 C 2.300265 1.424542 0.000000 24 C 2.298544 2.295273 1.414909 0.000000 25 H 6.856050 6.777871 5.961075 5.489179 0.000000 26 H 8.557656 8.238326 7.131813 6.760724 2.468556 27 H 9.226932 8.531503 7.388459 7.462592 4.299791 28 H 8.521073 7.604812 6.724468 7.222514 4.899432 29 H 6.816709 6.018214 5.486676 6.042313 4.179855 30 H 10.428874 9.711188 9.066194 9.438398 5.625825 31 H 11.215097 10.661810 9.765652 9.803415 5.137975 32 H 10.312126 10.091576 9.268499 8.972092 3.568117 33 H 8.785443 8.662875 8.172074 7.982599 3.082680 34 H 8.859830 8.379453 8.018809 8.295822 4.592600 35 H 4.459114 3.556254 3.309170 4.133445 4.887301 36 H 4.520663 4.731003 4.049224 3.274402 2.535612 37 H 3.733079 3.316127 3.987794 4.667902 6.170266 38 H 3.815562 4.586000 4.641621 3.915332 4.489918 39 H 3.502869 4.039455 4.734232 4.695044 5.992893 40 H 2.230896 3.335942 3.337414 2.232103 6.251800 41 H 1.077844 2.227852 3.341871 3.340740 7.585378 42 H 2.228194 1.078069 2.235088 3.336718 7.454523 43 H 3.341107 2.235836 1.077087 2.225409 5.986708 44 H 3.340582 3.337395 2.225014 1.078312 5.055759 26 27 28 29 30 26 H 0.000000 27 H 2.503703 0.000000 28 H 4.283269 2.501330 0.000000 29 H 4.898868 4.299504 2.470379 0.000000 30 H 5.273733 4.207161 3.099698 3.718819 0.000000 31 H 3.890635 3.313730 4.034862 5.240457 2.688896 32 H 3.099146 4.321332 5.344432 5.583556 4.344532 33 H 4.341705 5.491182 5.429835 4.451611 4.344671 34 H 5.475512 5.426167 4.207355 3.007885 2.688929 35 H 6.170266 5.992893 4.489918 2.535612 6.251800 36 H 4.492422 5.994334 6.170561 4.890329 7.544541 37 H 8.027839 8.271317 6.789524 4.492422 7.950024 38 H 6.789524 8.271904 8.027570 6.170561 9.022464 39 H 8.271317 9.215217 8.271904 5.994334 9.140676 40 H 7.950024 9.140676 9.022464 7.544541 10.843620 41 H 9.438217 10.172177 9.377351 7.515927 11.115564 42 H 8.886896 8.952359 7.747032 6.094266 9.812014 43 H 6.839111 6.760753 6.011536 5.053866 8.562513 44 H 6.078790 6.908447 7.016332 6.133523 9.288247 31 32 33 34 35 31 H 0.000000 32 H 2.682586 0.000000 33 H 4.349333 2.692881 0.000000 34 H 4.349611 4.345224 2.678713 0.000000 35 H 7.585378 7.454523 5.986708 5.055759 0.000000 36 H 7.515927 6.094266 5.053866 6.133523 4.179855 37 H 9.438217 8.886896 6.839111 6.078790 2.468556 38 H 9.377351 7.747032 6.011536 7.016332 4.899432 39 H 10.172177 8.952359 6.760753 6.908447 4.299791 40 H 11.115564 9.812014 8.562513 9.288247 5.625825 41 H 11.999491 11.007095 9.299351 9.369343 5.137975 42 H 11.007095 10.616828 9.083372 8.496315 3.568117 43 H 9.299351 9.083372 8.173217 7.806091 3.082680 44 H 9.369343 8.496315 7.806091 8.331845 4.592600 36 37 38 39 40 36 H 0.000000 37 H 4.898868 0.000000 38 H 2.470379 4.283269 0.000000 39 H 4.299504 2.503703 2.501330 0.000000 40 H 3.718819 5.273733 3.099698 4.207161 0.000000 41 H 5.240457 3.890635 4.034862 3.313730 2.688896 42 H 5.583556 3.099146 5.344432 4.321332 4.344532 43 H 4.451611 4.341705 5.429835 5.491182 4.344671 44 H 3.007885 5.475512 4.207355 5.426167 2.688929 41 42 43 44 41 H 0.000000 42 H 2.682586 0.000000 43 H 4.349333 2.692881 0.000000 44 H 4.349611 4.345224 2.678713 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.159819 -0.389996 -0.004743 2 6 0 0.591361 -0.316343 0.002457 3 6 0 1.430856 -0.588535 1.174036 4 6 0 2.237972 -1.733359 1.231070 5 6 0 2.626539 -2.368686 0.024694 6 6 0 2.231057 -1.766110 -1.197071 7 6 0 1.424807 -0.618293 -1.166734 8 6 0 4.748148 0.301656 -1.141890 9 6 0 5.233519 -0.283148 0.056930 10 6 0 4.671507 0.426246 1.147673 11 6 0 3.841379 1.458276 0.623153 12 6 0 3.888067 1.377577 -0.788681 13 6 0 -0.591361 0.316343 -0.002457 14 6 0 -1.430856 0.588535 -1.174036 15 6 0 -1.424807 0.618293 1.166734 16 26 0 -3.159819 0.389996 0.004743 17 6 0 -2.237972 1.733359 -1.231070 18 6 0 -2.231057 1.766110 1.197071 19 6 0 -2.626539 2.368686 -0.024694 20 6 0 -4.748148 -0.301656 1.141890 21 6 0 -5.233519 0.283148 -0.056930 22 6 0 -4.671507 -0.426246 -1.147673 23 6 0 -3.841379 -1.458276 -0.623153 24 6 0 -3.888067 -1.377577 0.788681 25 1 0 1.271452 -0.026389 2.086658 26 1 0 2.698758 -2.039105 2.161088 27 1 0 3.306809 -3.208431 0.032360 28 1 0 2.682418 -2.100826 -2.121705 29 1 0 1.261924 -0.079901 -2.092843 30 1 0 4.979913 -0.020163 -2.143848 31 1 0 5.890017 -1.135076 0.127461 32 1 0 4.830135 0.210558 2.191967 33 1 0 3.257448 2.157394 1.197936 34 1 0 3.341096 2.004031 -1.475075 35 1 0 -1.271452 0.026389 -2.086658 36 1 0 -1.261924 0.079901 2.092843 37 1 0 -2.698758 2.039105 -2.161088 38 1 0 -2.682418 2.100826 2.121705 39 1 0 -3.306809 3.208431 -0.032360 40 1 0 -4.979913 0.020163 2.143848 41 1 0 -5.890017 1.135076 -0.127461 42 1 0 -4.830135 -0.210558 -2.191967 43 1 0 -3.257448 -2.157394 -1.197936 44 1 0 -3.341096 -2.004031 1.475075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6710628 0.1089889 0.1048951 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2954.6576570258 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2954.6124076515 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67242 LenP2D= 141788. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.29D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000010 0.000079 0.001572 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.89393296 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0026 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67242 LenP2D= 141788. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.000990180 0.000847796 0.000595153 2 6 0.002271371 0.002783843 -0.000353437 3 6 -0.002372612 0.000109328 0.001746266 4 6 0.000277035 -0.000822289 -0.000936117 5 6 0.001087175 -0.000101218 -0.000740794 6 6 -0.000113757 -0.000619860 0.001200439 7 6 -0.001885511 -0.000530420 -0.001443905 8 6 0.000470984 -0.001440242 0.000737475 9 6 -0.000741244 0.001547606 -0.000780724 10 6 -0.000192126 -0.000385588 -0.000216475 11 6 0.000408851 -0.000896128 -0.001266821 12 6 -0.000162101 0.001435918 0.001136736 13 6 -0.002271371 -0.002783843 0.000353437 14 6 0.002372612 -0.000109328 -0.001746266 15 6 0.001885511 0.000530420 0.001443905 16 26 -0.000990180 -0.000847796 -0.000595153 17 6 -0.000277035 0.000822289 0.000936117 18 6 0.000113757 0.000619860 -0.001200439 19 6 -0.001087175 0.000101218 0.000740794 20 6 -0.000470984 0.001440242 -0.000737475 21 6 0.000741244 -0.001547606 0.000780724 22 6 0.000192126 0.000385588 0.000216475 23 6 -0.000408851 0.000896128 0.001266821 24 6 0.000162101 -0.001435918 -0.001136736 25 1 0.000210943 -0.000688784 -0.000159936 26 1 -0.000522316 0.000065985 -0.000150418 27 1 -0.000513929 0.000724020 0.000161654 28 1 -0.000346863 0.000205400 0.000227176 29 1 0.000041222 -0.000795919 0.000131990 30 1 -0.000243066 -0.000079801 0.000221915 31 1 -0.000100414 0.000315384 -0.000194089 32 1 -0.000164595 0.000216853 -0.000475049 33 1 -0.000086008 -0.000204573 -0.000164309 34 1 0.000520534 -0.000484247 0.000656883 35 1 -0.000210943 0.000688784 0.000159936 36 1 -0.000041222 0.000795919 -0.000131990 37 1 0.000522316 -0.000065985 0.000150418 38 1 0.000346863 -0.000205400 -0.000227176 39 1 0.000513929 -0.000724020 -0.000161654 40 1 0.000243066 0.000079801 -0.000221915 41 1 0.000100414 -0.000315384 0.000194089 42 1 0.000164595 -0.000216853 0.000475049 43 1 0.000086008 0.000204573 0.000164309 44 1 -0.000520534 0.000484247 -0.000656883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783843 RMS 0.000884118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621636 RMS 0.000276230 Search for a local minimum. Step number 10 out of a maximum of 264 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 DE= -2.05D-03 DEPred=-1.92D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 4.8665D+00 1.9637D+00 Trust test= 1.07D+00 RLast= 6.55D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00420 0.00566 0.01143 0.01652 Eigenvalues --- 0.02248 0.02248 0.02334 0.02511 0.02559 Eigenvalues --- 0.02719 0.02738 0.03258 0.03274 0.03284 Eigenvalues --- 0.03293 0.03516 0.03533 0.03541 0.03549 Eigenvalues --- 0.03617 0.03619 0.03714 0.03728 0.03843 Eigenvalues --- 0.03862 0.03893 0.03902 0.03909 0.03941 Eigenvalues --- 0.03968 0.03992 0.03999 0.04013 0.04154 Eigenvalues --- 0.04177 0.04259 0.04268 0.04349 0.04368 Eigenvalues --- 0.04491 0.04497 0.04666 0.04668 0.04698 Eigenvalues --- 0.04739 0.04850 0.04870 0.05137 0.05154 Eigenvalues --- 0.05246 0.05249 0.05596 0.05696 0.05833 Eigenvalues --- 0.05851 0.05878 0.06344 0.06401 0.09579 Eigenvalues --- 0.09609 0.10285 0.10301 0.10883 0.11133 Eigenvalues --- 0.11692 0.11709 0.12414 0.12466 0.13598 Eigenvalues --- 0.13633 0.14086 0.14103 0.15227 0.15240 Eigenvalues --- 0.15946 0.16114 0.16410 0.16473 0.17874 Eigenvalues --- 0.18449 0.22798 0.23565 0.23613 0.24103 Eigenvalues --- 0.24429 0.24523 0.25142 0.26053 0.26602 Eigenvalues --- 0.27753 0.27818 0.29637 0.30252 0.32238 Eigenvalues --- 0.32245 0.33280 0.33489 0.36712 0.37195 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37240 0.37619 0.40741 Eigenvalues --- 0.43736 0.44191 0.47223 0.47947 0.50738 Eigenvalues --- 0.62637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.18275934D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27933 -0.27933 Iteration 1 RMS(Cart)= 0.02058867 RMS(Int)= 0.00018006 Iteration 2 RMS(Cart)= 0.00026910 RMS(Int)= 0.00014684 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014684 ClnCor: largest displacement from symmetrization is 4.97D-05 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97214 0.00047 0.00376 0.00616 0.00942 3.98156 R2 3.86432 0.00030 0.00356 0.00284 0.00645 3.87077 R3 3.87300 -0.00006 -0.00060 -0.00181 -0.00221 3.87079 R4 3.86260 0.00024 0.00321 0.00312 0.00641 3.86901 R5 3.96960 0.00042 0.00280 0.00609 0.00833 3.97793 R6 3.91601 -0.00026 -0.00016 -0.00393 -0.00405 3.91196 R7 3.92565 -0.00040 0.00130 -0.00015 0.00122 3.92687 R8 3.90927 -0.00047 0.00022 -0.00334 -0.00308 3.90619 R9 3.90716 -0.00042 0.00000 -0.00357 -0.00354 3.90362 R10 3.90457 -0.00002 -0.00029 0.00268 0.00242 3.90699 R11 2.77181 -0.00057 -0.00014 -0.00084 -0.00058 2.77123 R12 2.77269 -0.00073 -0.00029 -0.00176 -0.00167 2.77102 R13 2.53473 -0.00162 -0.00022 0.00751 0.00729 2.54202 R14 2.64920 0.00014 -0.00033 -0.00055 -0.00079 2.64841 R15 2.04780 -0.00052 0.00013 -0.00189 -0.00175 2.04605 R16 2.67913 -0.00025 0.00032 -0.00202 -0.00164 2.67749 R17 2.04470 -0.00037 -0.00013 -0.00127 -0.00140 2.04330 R18 2.68062 -0.00056 -0.00014 -0.00289 -0.00297 2.67765 R19 2.04230 -0.00089 -0.00044 -0.00302 -0.00346 2.03884 R20 2.65131 -0.00025 -0.00133 -0.00107 -0.00231 2.64899 R21 2.04467 -0.00041 -0.00034 -0.00133 -0.00167 2.04300 R22 2.04761 -0.00052 -0.00003 -0.00184 -0.00186 2.04574 R23 2.68231 -0.00111 -0.00064 -0.00417 -0.00490 2.67741 R24 2.68720 0.00033 -0.00085 -0.00073 -0.00159 2.68561 R25 2.03635 -0.00023 -0.00004 -0.00081 -0.00084 2.03551 R26 2.67836 -0.00030 -0.00072 -0.00180 -0.00260 2.67576 R27 2.03683 -0.00033 -0.00026 -0.00111 -0.00137 2.03546 R28 2.69199 -0.00045 -0.00014 -0.00203 -0.00220 2.68979 R29 2.03726 -0.00053 -0.00023 -0.00181 -0.00203 2.03522 R30 2.67379 -0.00113 -0.00028 -0.00411 -0.00443 2.66936 R31 2.03540 -0.00017 -0.00007 -0.00063 -0.00070 2.03470 R32 2.03772 -0.00096 -0.00046 -0.00334 -0.00380 2.03391 R33 2.77181 -0.00057 -0.00014 -0.00084 -0.00058 2.77123 R34 2.77269 -0.00073 -0.00029 -0.00176 -0.00167 2.77102 R35 3.97214 0.00048 0.00376 0.00617 0.00942 3.98156 R36 2.64920 0.00013 -0.00033 -0.00056 -0.00079 2.64841 R37 2.04780 -0.00052 0.00013 -0.00189 -0.00175 2.04605 R38 3.96960 0.00042 0.00280 0.00610 0.00833 3.97793 R39 2.65131 -0.00025 -0.00133 -0.00108 -0.00231 2.64899 R40 2.04761 -0.00052 -0.00003 -0.00184 -0.00186 2.04574 R41 3.86432 0.00030 0.00356 0.00284 0.00645 3.87077 R42 3.86260 0.00024 0.00321 0.00312 0.00641 3.86901 R43 3.87300 -0.00006 -0.00060 -0.00182 -0.00221 3.87079 R44 3.91601 -0.00026 -0.00016 -0.00393 -0.00405 3.91196 R45 3.92565 -0.00040 0.00130 -0.00015 0.00122 3.92687 R46 3.90927 -0.00047 0.00022 -0.00334 -0.00308 3.90619 R47 3.90716 -0.00042 0.00000 -0.00357 -0.00354 3.90362 R48 3.90457 -0.00002 -0.00029 0.00268 0.00242 3.90699 R49 2.67913 -0.00025 0.00032 -0.00202 -0.00164 2.67749 R50 2.04470 -0.00037 -0.00013 -0.00127 -0.00140 2.04330 R51 2.68062 -0.00056 -0.00014 -0.00289 -0.00297 2.67765 R52 2.04467 -0.00041 -0.00034 -0.00133 -0.00167 2.04300 R53 2.04230 -0.00089 -0.00044 -0.00302 -0.00346 2.03884 R54 2.68231 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0.00076 -0.00382 -2.97803 D191 -0.00571 -0.00003 -0.00412 -0.00418 -0.00825 -0.01396 D192 3.10639 0.00011 0.00176 0.00025 0.00189 3.10828 D193 -2.49730 -0.00002 0.00080 -0.00109 -0.00031 -2.49761 D194 -0.95293 -0.00025 -0.00018 -0.00477 -0.00490 -0.95783 D195 -0.47586 -0.00005 0.00042 -0.00128 -0.00086 -0.47672 D196 0.23501 0.00000 0.00037 -0.00113 -0.00078 0.23423 D197 0.92224 0.00002 0.00064 -0.00036 0.00027 0.92251 D198 2.70813 -0.00013 0.00148 -0.00039 0.00106 2.70919 D199 -3.10771 0.00001 -0.00021 -0.00014 -0.00023 -3.10793 D200 2.49674 0.00006 0.00075 0.00118 0.00195 2.49870 D201 -0.16916 0.00011 0.00067 0.00062 0.00133 -0.16784 D202 0.53141 -0.00011 0.00067 -0.00004 0.00065 0.53206 D203 0.97978 0.00021 0.00106 0.00345 0.00450 0.98428 D204 -1.30991 -0.00001 0.00068 -0.00153 -0.00085 -1.31076 D205 -0.87049 -0.00003 0.00064 0.00080 0.00146 -0.86903 D206 2.51731 -0.00003 -0.00139 -0.00202 -0.00330 2.51401 D207 -2.51262 0.00005 -0.00007 -0.00019 -0.00040 -2.51302 D208 -0.69025 0.00002 -0.00037 -0.00147 -0.00181 -0.69206 D209 0.03753 -0.00015 -0.00091 -0.00192 -0.00282 0.03471 D210 0.75480 -0.00006 -0.00153 -0.00169 -0.00324 0.75157 D211 1.30875 -0.00013 -0.00339 -0.00285 -0.00620 1.30254 D212 -1.25817 0.00002 0.00068 0.00196 0.00262 -1.25556 D213 2.16703 0.00013 0.00358 0.00113 0.00453 2.17156 D214 0.70520 -0.00018 -0.00055 -0.00164 -0.00207 0.70312 D215 -1.42375 0.00026 0.00160 0.00366 0.00524 -1.41850 D216 -0.01196 -0.00008 0.00023 -0.00071 -0.00046 -0.01242 D217 -0.71534 0.00001 0.00003 -0.00040 -0.00034 -0.71568 D218 -2.76221 -0.00009 0.00072 -0.00030 0.00042 -2.76179 D219 2.75605 -0.00008 0.00061 -0.00035 0.00027 2.75632 D220 -1.42305 -0.00016 0.00000 -0.00171 -0.00179 -1.42484 D221 1.50554 -0.00003 -0.00207 -0.00094 -0.00290 1.50263 D222 -0.71477 0.00007 -0.00013 -0.00008 -0.00020 -0.71498 D223 0.77856 -0.00009 -0.00119 -0.00174 -0.00294 0.77562 D224 0.03434 0.00003 -0.00059 -0.00079 -0.00138 0.03295 D225 -2.76025 -0.00009 -0.00077 -0.00094 -0.00171 -2.76196 D226 2.76330 0.00015 -0.00081 -0.00026 -0.00107 2.76224 D227 -0.63504 0.00009 0.00125 0.00159 0.00274 -0.63230 D228 -1.96088 -0.00020 -0.00219 -0.00226 -0.00425 -1.96513 D229 0.08194 0.00010 0.00064 0.00090 0.00153 0.08347 D230 1.48554 -0.00015 -0.00020 -0.00226 -0.00245 1.48308 D231 0.76892 0.00009 0.00126 0.00143 0.00267 0.77158 D232 2.76159 -0.00001 0.00057 0.00083 0.00138 2.76297 D233 -2.75866 0.00017 0.00047 0.00091 0.00136 -2.75729 D234 0.24093 0.00000 -0.00056 0.00079 0.00012 0.24105 D235 -0.98539 -0.00011 -0.00222 -0.00125 -0.00333 -0.98872 D236 0.85522 -0.00007 -0.00163 -0.00124 -0.00287 0.85234 D237 -1.50054 0.00009 -0.00139 0.00230 0.00096 -1.49958 D238 1.36922 0.00010 0.00129 0.00160 0.00286 1.37208 D239 -2.76216 -0.00009 -0.00145 0.00014 -0.00134 -2.76349 D240 2.76194 0.00014 -0.00128 0.00085 -0.00042 2.76153 D241 1.05494 0.00006 0.00136 0.00134 0.00259 1.05753 D242 -0.16110 -0.00012 -0.00031 -0.00152 -0.00170 -0.16281 D243 -0.79247 0.00005 0.00076 0.00011 0.00089 -0.79159 D244 -1.32158 -0.00005 -0.00081 -0.00336 -0.00414 -1.32572 D245 -2.76242 0.00009 0.00075 0.00023 0.00096 -2.76146 D246 2.76220 0.00001 0.00106 -0.00010 0.00097 2.76318 D247 -0.05636 0.00045 0.00544 0.00755 0.01312 -0.04324 D248 -3.06221 0.00000 -0.00032 0.00523 0.00496 -3.05724 D249 2.90999 0.00054 0.00471 0.00310 0.00789 2.91788 D250 -0.09585 0.00009 -0.00105 0.00077 -0.00027 -0.09612 D251 0.05510 -0.00042 -0.00515 -0.00719 -0.01248 0.04262 D252 3.06123 0.00003 0.00051 -0.00499 -0.00453 3.05670 D253 -2.91606 -0.00047 -0.00554 -0.00203 -0.00766 -2.92372 D254 0.09007 -0.00003 0.00011 0.00017 0.00029 0.09036 D255 -0.00345 -0.00030 -0.00025 -0.00666 -0.00689 -0.01034 D256 -3.11561 -0.00019 -0.00229 -0.00018 -0.00247 -3.11808 D257 3.12565 -0.00015 -0.00130 -0.00805 -0.00933 3.11631 D258 0.01348 -0.00004 -0.00334 -0.00157 -0.00492 0.00857 D259 -0.00001 0.00032 -0.00009 0.00728 0.00717 0.00717 D260 3.11055 0.00013 -0.00057 -0.00132 -0.00188 3.10867 D261 -3.12912 0.00017 0.00096 0.00866 0.00962 -3.11950 D262 -0.01856 -0.00002 0.00049 0.00007 0.00056 -0.01800 D263 0.00557 0.00016 0.00050 0.00352 0.00400 0.00957 D264 -3.11779 0.00009 -0.00078 0.00648 0.00568 -3.11210 D265 3.11780 0.00006 0.00251 -0.00298 -0.00047 3.11733 D266 -0.00556 -0.00002 0.00123 -0.00002 0.00121 -0.00435 D267 -0.00557 0.00004 -0.00056 0.00097 0.00043 -0.00514 D268 -3.11728 -0.00001 0.00063 0.00460 0.00523 -3.11206 D269 3.11777 0.00011 0.00074 -0.00196 -0.00121 3.11657 D270 0.00606 0.00006 0.00193 0.00167 0.00359 0.00965 D271 0.00344 -0.00022 0.00040 -0.00509 -0.00469 -0.00125 D272 -3.10721 -0.00002 0.00090 0.00349 0.00438 -3.10282 D273 3.11521 -0.00017 -0.00082 -0.00870 -0.00951 3.10569 D274 0.00456 0.00002 -0.00032 -0.00012 -0.00044 0.00412 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.107511 0.001800 NO RMS Displacement 0.020744 0.001200 NO Predicted change in Energy=-3.314584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.137955 -0.401452 -0.003844 2 6 0 0.586718 -0.328832 0.002919 3 6 0 1.409555 -0.623903 1.180378 4 6 0 2.228860 -1.759838 1.230645 5 6 0 2.631357 -2.385941 0.025030 6 6 0 2.222643 -1.792524 -1.195037 7 6 0 1.403961 -0.654918 -1.170109 8 6 0 4.715509 0.309078 -1.140447 9 6 0 5.210744 -0.266760 0.055606 10 6 0 4.639463 0.432271 1.146438 11 6 0 3.797078 1.453225 0.622946 12 6 0 3.846173 1.376226 -0.786662 13 6 0 -0.586718 0.328832 -0.002919 14 6 0 -1.409555 0.623903 -1.180378 15 6 0 -1.403961 0.654918 1.170109 16 26 0 -3.137955 0.401452 0.003844 17 6 0 -2.228860 1.759838 -1.230645 18 6 0 -2.222643 1.792524 1.195037 19 6 0 -2.631357 2.385941 -0.025030 20 6 0 -4.715509 -0.309078 1.140447 21 6 0 -5.210744 0.266760 -0.055606 22 6 0 -4.639463 -0.432271 -1.146438 23 6 0 -3.797078 -1.453225 -0.622946 24 6 0 -3.846173 -1.376226 0.786662 25 1 0 1.243003 -0.072490 2.097162 26 1 0 2.691697 -2.061252 2.160198 27 1 0 3.323345 -3.213659 0.033890 28 1 0 2.675903 -2.121727 -2.119685 29 1 0 1.231623 -0.129821 -2.100975 30 1 0 4.945182 -0.014212 -2.141931 31 1 0 5.877618 -1.109869 0.123662 32 1 0 4.797920 0.217279 2.189791 33 1 0 3.200556 2.140108 1.198852 34 1 0 3.290095 1.992737 -1.471580 35 1 0 -1.243003 0.072490 -2.097162 36 1 0 -1.231623 0.129821 2.100975 37 1 0 -2.691697 2.061252 -2.160198 38 1 0 -2.675903 2.121727 2.119685 39 1 0 -3.323345 3.213659 -0.033890 40 1 0 -4.945182 0.014212 2.141931 41 1 0 -5.877618 1.109869 -0.123662 42 1 0 -4.797920 -0.217279 -2.189791 43 1 0 -3.200556 -2.140108 -1.198852 44 1 0 -3.290095 -1.992737 1.471580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.552279 0.000000 3 C 2.106948 1.466470 0.000000 4 C 2.048323 2.500344 1.401476 0.000000 5 C 2.048333 2.900472 2.435653 1.416868 0.000000 6 C 2.047392 2.500749 2.769365 2.425909 1.416952 7 C 2.105030 1.466361 2.350698 2.768560 2.435426 8 C 2.070120 4.331412 4.145601 4.010724 3.600715 9 C 2.078012 4.624743 3.980163 3.535764 3.338428 10 C 2.067068 4.279211 3.398376 3.259361 3.637631 11 C 2.065705 3.723784 3.213325 3.626621 4.056551 12 C 2.067490 3.762274 3.715759 4.064495 4.035903 13 C 3.795590 1.345180 2.508586 3.716410 4.210318 14 C 4.807851 2.508586 3.882984 4.973260 5.180843 15 C 4.808647 2.508565 3.090528 4.362580 5.180910 16 Fe 6.327065 3.795590 4.807851 5.914298 6.407415 17 C 5.914298 3.716410 4.973260 6.190099 6.510446 18 C 5.914969 3.716693 4.362591 5.695298 6.510745 19 C 6.407415 4.210318 5.180843 6.510446 7.104190 20 C 7.936928 5.422912 6.133279 7.094864 7.715825 21 C 8.375557 5.828269 6.793327 7.817241 8.279002 22 C 7.860960 5.352073 6.483935 7.388289 7.619316 23 C 7.041604 4.568767 5.572143 6.312031 6.527986 24 C 7.095993 4.621884 5.323878 6.103303 6.599849 25 H 2.848383 2.209587 1.082723 2.137735 3.401957 26 H 2.763541 3.476502 2.160997 1.081267 2.160557 27 H 2.818563 3.976470 3.418166 2.178006 1.078908 28 H 2.765795 3.476294 3.838949 3.399341 2.161387 29 H 2.847076 2.209498 3.323109 3.840719 3.401357 30 H 2.826206 4.867810 4.889797 4.669034 3.959116 31 H 2.832642 5.349599 4.616968 3.867984 3.489455 32 H 2.819636 4.776490 3.634215 3.380683 4.019569 33 H 2.812459 3.789204 3.293597 4.019301 4.710304 34 H 2.812390 3.856433 4.173262 4.744476 4.674034 35 H 4.878462 2.814122 4.273557 5.146412 5.055516 36 H 4.879111 2.813995 2.896795 4.037726 5.055811 37 H 6.685777 4.597780 5.932097 7.092984 7.272390 38 H 6.684067 4.596807 5.011163 6.317725 7.271428 39 H 7.403940 5.276285 6.213024 7.560535 8.174195 40 H 8.373424 5.940957 6.458673 7.446111 8.224716 41 H 9.142155 6.623709 7.603247 8.705420 9.200296 42 H 8.233492 5.815045 7.075035 7.965833 8.050011 43 H 6.680395 4.366740 5.404880 5.960337 5.964020 44 H 6.784459 4.467127 4.903592 5.529119 6.108250 6 7 8 9 10 6 C 0.000000 7 C 1.401788 0.000000 8 C 3.260995 3.449133 0.000000 9 C 3.580616 4.018039 1.416824 0.000000 10 C 4.034010 4.125147 2.291463 1.415952 0.000000 11 C 4.039652 3.658732 2.293936 2.297537 1.423378 12 C 3.583796 3.199527 1.421166 2.295838 2.292866 13 C 3.716693 2.508565 5.422912 5.828269 5.352073 14 C 4.362591 3.090528 6.133279 6.793327 6.483935 15 C 4.973545 3.882875 6.550282 6.770963 6.047570 16 Fe 5.914969 4.808647 7.936928 8.375557 7.860960 17 C 5.695298 4.362580 7.094864 7.817241 7.388289 18 C 6.190767 4.973545 7.469475 7.797063 6.995795 19 C 6.510745 5.180910 7.715825 8.279002 7.619316 20 C 7.469475 6.550282 9.722587 9.985448 9.384302 21 C 7.797063 6.770963 9.985448 10.435728 9.924660 22 C 6.995795 6.047570 9.384302 9.924660 9.597040 23 C 6.056356 5.290320 8.708482 9.110927 8.823890 24 C 6.397731 5.649172 8.936240 9.153857 8.683669 25 H 3.841456 3.322679 4.762983 4.466393 3.562948 26 H 3.398504 3.837576 4.539663 3.741004 3.322523 27 H 2.177482 3.417719 3.965711 3.499566 4.032708 28 H 1.081108 2.161264 3.320800 3.820761 4.587596 29 H 2.137154 1.082561 3.640427 4.528024 4.740782 30 H 3.386919 3.727624 1.077143 2.227886 3.332594 31 H 3.945101 4.679148 2.227527 1.077118 2.226498 32 H 4.704085 4.854751 3.332521 2.226985 1.076993 33 H 4.706656 4.080674 3.334678 3.337796 2.233810 34 H 3.942604 3.264730 2.230731 3.335643 3.333146 35 H 4.037674 2.897407 6.039465 6.811780 6.727093 36 H 5.146947 4.273420 6.775495 6.770887 5.955860 37 H 6.319325 5.013210 7.679629 8.531003 8.205689 38 H 7.092567 5.931088 8.279319 8.494969 7.570736 39 H 7.560959 6.213236 8.618829 9.216941 8.516783 40 H 8.110325 7.192285 10.207345 10.371814 9.645268 41 H 8.670983 7.565112 10.671900 11.174928 10.615143 42 H 7.263555 6.300366 9.585588 10.257563 10.030779 43 H 5.434328 4.838201 8.286495 8.708218 8.578077 44 H 6.127088 5.549995 8.729876 8.789098 8.298450 11 12 13 14 15 11 C 0.000000 12 C 1.412562 0.000000 13 C 4.568767 4.621884 0.000000 14 C 5.572143 5.323878 1.466470 0.000000 15 C 5.290320 5.649172 1.466361 2.350698 0.000000 16 Fe 7.041604 7.095993 2.552279 2.106948 2.105030 17 C 6.312031 6.103303 2.500344 1.401476 2.768560 18 C 6.056356 6.397731 2.500749 2.769365 1.401788 19 C 6.527986 6.599849 2.900472 2.435653 2.435426 20 C 8.708482 8.936240 4.331412 4.145601 3.449133 21 C 9.110927 9.153857 4.624743 3.980163 4.018039 22 C 8.823890 8.683669 4.279211 3.398376 4.125147 23 C 8.226232 8.151802 3.723784 3.213325 3.658732 24 C 8.151802 8.320067 3.762274 3.715759 3.199527 25 H 3.320305 4.146289 2.814122 4.273557 2.897407 26 H 3.992063 4.672585 4.597780 5.932097 5.013210 27 H 4.727707 4.691875 5.276285 6.213024 6.213236 28 H 4.643204 3.922009 4.596807 5.011163 5.931088 29 H 4.062922 3.291119 2.813995 2.896795 4.273420 30 H 3.334076 2.231120 5.940957 6.458673 7.192285 31 H 3.338769 3.337083 6.623709 7.603247 7.565112 32 H 2.232543 3.332904 5.815045 7.075035 6.300366 33 H 1.076715 2.223197 4.366740 5.404880 4.838201 34 H 2.221518 1.076299 4.467127 4.903592 5.549995 35 H 5.891335 5.414503 2.209587 1.082723 3.322679 36 H 5.405905 5.972938 2.209498 3.323109 1.082561 37 H 7.086592 6.715624 3.476502 2.160997 3.837576 38 H 6.677320 7.179143 3.476294 3.838949 2.161264 39 H 7.364168 7.439409 3.976470 3.418166 3.417719 40 H 8.989170 9.365877 4.867810 4.889797 3.727624 41 H 9.709534 9.750006 5.349599 4.616968 4.679148 42 H 9.196524 8.901031 4.776490 3.634215 4.854751 43 H 8.074520 7.886120 3.789204 3.293597 4.080674 44 H 7.926087 8.208281 3.856433 4.173262 3.264730 16 17 18 19 20 16 Fe 0.000000 17 C 2.048323 0.000000 18 C 2.047392 2.425909 0.000000 19 C 2.048333 1.416868 1.416952 0.000000 20 C 2.070120 4.010724 3.260995 3.600715 0.000000 21 C 2.078012 3.535764 3.580616 3.338428 1.416824 22 C 2.067068 3.259361 4.034010 3.637631 2.291463 23 C 2.065705 3.626621 4.039652 4.056551 2.293936 24 C 2.067490 4.064495 3.583796 4.035903 1.421166 25 H 4.878462 5.146412 4.037674 5.055516 6.039465 26 H 6.685777 7.092984 6.319325 7.272390 7.679629 27 H 7.403940 7.560535 7.560959 8.174195 8.618829 28 H 6.684067 6.317725 7.092567 7.271428 8.279319 29 H 4.879111 4.037726 5.146947 5.055811 6.775495 30 H 8.373424 7.446111 8.110325 8.224716 10.207345 31 H 9.142155 8.705420 8.670983 9.200296 10.671900 32 H 8.233492 7.965833 7.263555 8.050011 9.585588 33 H 6.680395 5.960337 5.434328 5.964020 8.286495 34 H 6.784459 5.529119 6.127088 6.108250 8.729876 35 H 2.848383 2.137735 3.841456 3.401957 4.762983 36 H 2.847076 3.840719 2.137154 3.401357 3.640427 37 H 2.763541 1.081267 3.398504 2.160557 4.539663 38 H 2.765795 3.399341 1.081108 2.161387 3.320800 39 H 2.818563 2.178006 2.177482 1.078908 3.965711 40 H 2.826206 4.669034 3.386919 3.959116 1.077143 41 H 2.832642 3.867984 3.945101 3.489455 2.227527 42 H 2.819636 3.380683 4.704085 4.019569 3.332521 43 H 2.812459 4.019301 4.706656 4.710304 3.334678 44 H 2.812390 4.744476 3.942604 4.674034 2.230731 21 22 23 24 25 21 C 0.000000 22 C 1.415952 0.000000 23 C 2.297537 1.423378 0.000000 24 C 2.295838 2.292866 1.412562 0.000000 25 H 6.811780 6.727093 5.891335 5.414503 0.000000 26 H 8.531003 8.205689 7.086592 6.715624 2.461272 27 H 9.216941 8.516783 7.364168 7.439409 4.295562 28 H 8.494969 7.570736 6.677320 7.179143 4.902487 29 H 6.770887 5.955860 5.405905 5.972938 4.198544 30 H 10.371814 9.645268 8.989170 9.365877 5.628449 31 H 11.174928 10.615143 9.709534 9.750006 5.143006 32 H 10.257563 10.030779 9.196524 8.901031 3.567910 33 H 8.708218 8.578077 8.074520 7.886120 3.087809 34 H 8.789098 8.298450 7.926087 8.208281 4.603441 35 H 4.466393 3.562948 3.320305 4.146289 4.877868 36 H 4.528024 4.740782 4.062922 3.291119 2.482885 37 H 3.741004 3.322523 3.992063 4.672585 6.177365 38 H 3.820761 4.587596 4.643204 3.922009 4.491428 39 H 3.499566 4.032708 4.727707 4.691875 6.015953 40 H 2.227886 3.332594 3.334076 2.231120 6.188954 41 H 1.077118 2.226498 3.338769 3.337083 7.552037 42 H 2.226985 1.076993 2.232543 3.332904 7.408891 43 H 3.337796 2.233810 1.076715 2.223197 5.906265 44 H 3.335643 3.333146 2.221518 1.076299 4.962628 26 27 28 29 30 26 H 0.000000 27 H 2.499641 0.000000 28 H 4.280340 2.499876 0.000000 29 H 4.901004 4.294532 2.460485 0.000000 30 H 5.270378 4.195356 3.097053 3.715583 0.000000 31 H 3.899064 3.310333 4.038247 5.243545 2.683805 32 H 3.103023 4.312031 5.342798 5.590136 4.340402 33 H 4.339879 5.480423 5.426895 4.462974 4.341158 34 H 5.475648 5.419788 4.210236 3.023028 2.686360 35 H 6.177365 6.015953 4.491428 2.482885 6.188954 36 H 4.494080 6.016596 6.176747 4.877641 7.495060 37 H 8.040012 8.295748 6.805152 4.494080 7.913899 38 H 6.805152 8.295050 8.038719 6.176747 8.989135 39 H 8.295748 9.246268 8.295050 6.016596 9.123131 40 H 7.913899 9.123131 8.989135 7.495060 10.778292 41 H 9.418342 10.167370 9.358955 7.482507 11.066614 42 H 8.855337 8.937448 7.712967 6.030831 9.745335 43 H 6.782926 6.725581 5.948196 4.949676 8.471238 44 H 6.021688 6.877150 6.964694 6.056364 9.208247 31 32 33 34 35 31 H 0.000000 32 H 2.682528 0.000000 33 H 4.345693 2.689015 0.000000 34 H 4.343527 4.339518 2.675994 0.000000 35 H 7.552037 7.408891 5.906265 4.962628 0.000000 36 H 7.482507 6.030831 4.949676 6.056364 4.198544 37 H 9.418342 8.855337 6.782926 6.021688 2.461272 38 H 9.358955 7.712967 5.948196 6.964694 4.902487 39 H 10.167370 8.937448 6.725581 6.877150 4.295562 40 H 11.066614 9.745335 8.471238 9.208247 5.628449 41 H 11.965532 10.959739 9.231666 9.308238 5.143006 42 H 10.959739 10.556974 9.000877 8.415223 3.567910 43 H 9.231666 9.000877 8.064953 7.699567 3.087809 44 H 9.308238 8.415223 7.699567 8.236813 4.603441 36 37 38 39 40 36 H 0.000000 37 H 4.901004 0.000000 38 H 2.460485 4.280340 0.000000 39 H 4.294532 2.499641 2.499876 0.000000 40 H 3.715583 5.270378 3.097053 4.195356 0.000000 41 H 5.243545 3.899064 4.038247 3.310333 2.683805 42 H 5.590136 3.103023 5.342798 4.312031 4.340402 43 H 4.462974 4.339879 5.426895 5.480423 4.341158 44 H 3.023028 5.475648 4.210236 5.419788 2.686360 41 42 43 44 41 H 0.000000 42 H 2.682528 0.000000 43 H 4.345693 2.689015 0.000000 44 H 4.343527 4.339518 2.675994 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.137955 -0.401452 -0.003844 2 6 0 0.586718 -0.328832 0.002919 3 6 0 1.409555 -0.623903 1.180378 4 6 0 2.228860 -1.759838 1.230645 5 6 0 2.631357 -2.385941 0.025030 6 6 0 2.222643 -1.792524 -1.195037 7 6 0 1.403961 -0.654918 -1.170109 8 6 0 4.715509 0.309078 -1.140447 9 6 0 5.210744 -0.266760 0.055606 10 6 0 4.639463 0.432271 1.146438 11 6 0 3.797078 1.453225 0.622946 12 6 0 3.846173 1.376226 -0.786662 13 6 0 -0.586718 0.328832 -0.002919 14 6 0 -1.409555 0.623903 -1.180378 15 6 0 -1.403961 0.654918 1.170109 16 26 0 -3.137955 0.401452 0.003844 17 6 0 -2.228860 1.759838 -1.230645 18 6 0 -2.222643 1.792524 1.195037 19 6 0 -2.631357 2.385941 -0.025030 20 6 0 -4.715509 -0.309078 1.140447 21 6 0 -5.210744 0.266760 -0.055606 22 6 0 -4.639463 -0.432271 -1.146438 23 6 0 -3.797078 -1.453225 -0.622946 24 6 0 -3.846173 -1.376226 0.786662 25 1 0 1.243003 -0.072490 2.097162 26 1 0 2.691697 -2.061252 2.160198 27 1 0 3.323345 -3.213659 0.033890 28 1 0 2.675903 -2.121727 -2.119685 29 1 0 1.231623 -0.129821 -2.100975 30 1 0 4.945182 -0.014212 -2.141931 31 1 0 5.877618 -1.109869 0.123662 32 1 0 4.797920 0.217279 2.189791 33 1 0 3.200556 2.140108 1.198852 34 1 0 3.290095 1.992737 -1.471580 35 1 0 -1.243003 0.072490 -2.097162 36 1 0 -1.231623 0.129821 2.100975 37 1 0 -2.691697 2.061252 -2.160198 38 1 0 -2.675903 2.121727 2.119685 39 1 0 -3.323345 3.213659 -0.033890 40 1 0 -4.945182 0.014212 2.141931 41 1 0 -5.877618 1.109869 -0.123662 42 1 0 -4.797920 -0.217279 -2.189791 43 1 0 -3.200556 -2.140108 -1.198852 44 1 0 -3.290095 -1.992737 1.471580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6637961 0.1103542 0.1059868 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2959.2829536683 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2959.2375738210 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67354 LenP2D= 142052. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.37D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000043 0.000555 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.89426250 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67354 LenP2D= 142052. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.001177883 -0.000087010 0.000379682 2 6 -0.001183319 0.000935012 0.000009826 3 6 -0.001260810 0.000600259 -0.000079139 4 6 -0.000166844 0.000279798 -0.000609495 5 6 0.000385798 0.000227772 -0.000215273 6 6 -0.000412170 0.000196483 0.000806004 7 6 -0.001232828 0.000490394 -0.000212172 8 6 0.000698910 -0.001094788 -0.000940407 9 6 -0.000151298 0.000084133 -0.000035891 10 6 0.000076251 -0.000472310 0.000514965 11 6 -0.000268880 0.000255190 -0.000069351 12 6 -0.000798347 0.000798414 0.000572948 13 6 0.001183319 -0.000935012 -0.000009826 14 6 0.001260810 -0.000600259 0.000079139 15 6 0.001232828 -0.000490394 0.000212172 16 26 -0.001177883 0.000087010 -0.000379682 17 6 0.000166844 -0.000279798 0.000609495 18 6 0.000412170 -0.000196483 -0.000806004 19 6 -0.000385798 -0.000227772 0.000215273 20 6 -0.000698910 0.001094788 0.000940407 21 6 0.000151298 -0.000084133 0.000035891 22 6 -0.000076251 0.000472310 -0.000514965 23 6 0.000268880 -0.000255190 0.000069351 24 6 0.000798347 -0.000798414 -0.000572948 25 1 0.000272990 -0.000285643 0.000228183 26 1 -0.000478347 -0.000183903 0.000370875 27 1 0.000151437 -0.000311960 0.000070063 28 1 -0.000265143 -0.000134406 -0.000346916 29 1 0.000192048 -0.000203679 -0.000279402 30 1 0.000107094 0.000112816 -0.000112796 31 1 0.000195452 -0.000136846 -0.000008955 32 1 0.000169810 0.000075431 0.000223629 33 1 -0.000040213 0.000227371 -0.000066880 34 1 -0.000175221 0.000451914 -0.000222868 35 1 -0.000272990 0.000285643 -0.000228183 36 1 -0.000192048 0.000203679 0.000279402 37 1 0.000478347 0.000183903 -0.000370875 38 1 0.000265143 0.000134406 0.000346916 39 1 -0.000151437 0.000311960 -0.000070063 40 1 -0.000107094 -0.000112816 0.000112796 41 1 -0.000195452 0.000136846 0.000008955 42 1 -0.000169810 -0.000075431 -0.000223629 43 1 0.000040213 -0.000227371 0.000066880 44 1 0.000175221 -0.000451914 0.000222868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260810 RMS 0.000486479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003547233 RMS 0.000221582 Search for a local minimum. Step number 11 out of a maximum of 264 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 DE= -3.30D-04 DEPred=-3.31D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 4.8665D+00 7.0187D-01 Trust test= 9.94D-01 RLast= 2.34D-01 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00412 0.00541 0.01303 0.01612 Eigenvalues --- 0.02198 0.02267 0.02269 0.02522 0.02559 Eigenvalues --- 0.02707 0.02729 0.03244 0.03253 0.03277 Eigenvalues --- 0.03282 0.03505 0.03525 0.03540 0.03545 Eigenvalues --- 0.03610 0.03610 0.03690 0.03702 0.03847 Eigenvalues --- 0.03855 0.03888 0.03905 0.03912 0.03947 Eigenvalues --- 0.03971 0.03990 0.04002 0.04024 0.04155 Eigenvalues --- 0.04183 0.04260 0.04270 0.04355 0.04372 Eigenvalues --- 0.04492 0.04494 0.04668 0.04677 0.04702 Eigenvalues --- 0.04715 0.04827 0.04858 0.05088 0.05103 Eigenvalues --- 0.05224 0.05239 0.05586 0.05703 0.05831 Eigenvalues --- 0.05845 0.05877 0.06346 0.06400 0.09585 Eigenvalues --- 0.09618 0.10279 0.10297 0.10472 0.11114 Eigenvalues --- 0.11693 0.11712 0.12417 0.12479 0.13688 Eigenvalues --- 0.13721 0.14089 0.14121 0.15074 0.15229 Eigenvalues --- 0.15661 0.16121 0.16352 0.16527 0.17886 Eigenvalues --- 0.18434 0.22765 0.23790 0.23830 0.24025 Eigenvalues --- 0.24368 0.24804 0.25009 0.26009 0.26856 Eigenvalues --- 0.27738 0.27912 0.29636 0.30549 0.32228 Eigenvalues --- 0.32264 0.33260 0.33506 0.36723 0.37200 Eigenvalues --- 0.37222 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37237 0.37841 0.41388 Eigenvalues --- 0.43726 0.44249 0.47223 0.47724 0.50734 Eigenvalues --- 0.62426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.73002383D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93880 0.12911 -0.06791 Iteration 1 RMS(Cart)= 0.00458439 RMS(Int)= 0.00003282 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00003170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003170 ClnCor: largest displacement from symmetrization is 3.53D-05 for atom 43. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98156 0.00010 0.00034 0.00300 0.00324 3.98479 R2 3.87077 0.00012 0.00047 0.00258 0.00306 3.87382 R3 3.87079 0.00005 -0.00001 -0.00114 -0.00111 3.86968 R4 3.86901 0.00011 0.00039 0.00238 0.00278 3.87179 R5 3.97793 0.00016 0.00017 0.00398 0.00404 3.98197 R6 3.91196 0.00033 0.00021 0.00021 0.00043 3.91239 R7 3.92687 0.00012 0.00024 0.00003 0.00028 3.92716 R8 3.90619 0.00019 0.00024 -0.00020 0.00005 3.90624 R9 3.90362 0.00025 0.00022 0.00012 0.00034 3.90396 R10 3.90699 0.00033 -0.00022 0.00132 0.00110 3.90809 R11 2.77123 -0.00056 0.00000 -0.00145 -0.00137 2.76985 R12 2.77102 -0.00058 0.00003 -0.00160 -0.00150 2.76952 R13 2.54202 -0.00355 -0.00050 -0.00474 -0.00523 2.53679 R14 2.64841 -0.00018 -0.00003 -0.00084 -0.00085 2.64755 R15 2.04605 0.00001 0.00014 -0.00022 -0.00008 2.04597 R16 2.67749 0.00017 0.00018 0.00108 0.00127 2.67876 R17 2.04330 0.00017 0.00006 0.00024 0.00029 2.04359 R18 2.67765 0.00010 0.00015 -0.00023 -0.00006 2.67759 R19 2.03884 0.00034 0.00011 0.00039 0.00050 2.03934 R20 2.64899 -0.00012 -0.00018 -0.00084 -0.00100 2.64800 R21 2.04300 0.00022 0.00002 0.00039 0.00041 2.04341 R22 2.04574 0.00011 0.00011 0.00007 0.00017 2.04592 R23 2.67741 0.00008 0.00015 -0.00033 -0.00020 2.67721 R24 2.68561 0.00095 -0.00011 0.00397 0.00386 2.68947 R25 2.03551 0.00010 0.00004 0.00015 0.00019 2.03570 R26 2.67576 0.00017 -0.00002 0.00036 0.00033 2.67609 R27 2.03546 0.00022 0.00002 0.00046 0.00048 2.03594 R28 2.68979 0.00040 0.00010 0.00159 0.00169 2.69148 R29 2.03522 0.00022 0.00007 0.00030 0.00037 2.03560 R30 2.66936 -0.00012 0.00020 -0.00061 -0.00042 2.66894 R31 2.03470 0.00013 0.00003 0.00031 0.00033 2.03503 R32 2.03391 0.00050 0.00012 0.00079 0.00091 2.03482 R33 2.77123 -0.00056 0.00000 -0.00145 -0.00137 2.76985 R34 2.77102 -0.00058 0.00003 -0.00160 -0.00150 2.76952 R35 3.98156 0.00010 0.00034 0.00301 0.00324 3.98479 R36 2.64841 -0.00019 -0.00003 -0.00085 -0.00085 2.64755 R37 2.04605 0.00001 0.00014 -0.00022 -0.00008 2.04597 R38 3.97793 0.00016 0.00017 0.00399 0.00404 3.98197 R39 2.64899 -0.00013 -0.00018 -0.00084 -0.00100 2.64800 R40 2.04574 0.00011 0.00011 0.00007 0.00017 2.04592 R41 3.87077 0.00012 0.00047 0.00258 0.00306 3.87382 R42 3.86901 0.00011 0.00039 0.00238 0.00278 3.87179 R43 3.87079 0.00006 -0.00001 -0.00115 -0.00111 3.86968 R44 3.91196 0.00033 0.00021 0.00021 0.00043 3.91239 R45 3.92687 0.00012 0.00024 0.00002 0.00028 3.92716 R46 3.90619 0.00019 0.00024 -0.00020 0.00005 3.90624 R47 3.90362 0.00025 0.00022 0.00012 0.00034 3.90396 R48 3.90699 0.00033 -0.00022 0.00131 0.00110 3.90809 R49 2.67749 0.00017 0.00018 0.00108 0.00127 2.67876 R50 2.04330 0.00017 0.00006 0.00024 0.00029 2.04359 R51 2.67765 0.00010 0.00015 -0.00023 -0.00006 2.67759 R52 2.04300 0.00022 0.00002 0.00039 0.00041 2.04341 R53 2.03884 0.00034 0.00011 0.00039 0.00050 2.03934 R54 2.67741 0.00008 0.00015 -0.00032 -0.00020 2.67721 R55 2.68561 0.00096 -0.00011 0.00398 0.00386 2.68947 R56 2.03551 0.00010 0.00004 0.00015 0.00019 2.03570 R57 2.67576 0.00017 -0.00002 0.00036 0.00033 2.67609 R58 2.03546 0.00022 0.00002 0.00046 0.00048 2.03594 R59 2.68979 0.00040 0.00010 0.00159 0.00169 2.69148 R60 2.03522 0.00022 0.00007 0.00030 0.00037 2.03560 R61 2.66936 -0.00012 0.00020 -0.00061 -0.00042 2.66894 R62 2.03470 0.00013 0.00003 0.00031 0.00033 2.03503 R63 2.03391 0.00050 0.00012 0.00079 0.00091 2.03482 A1 1.25234 0.00001 0.00001 0.00026 0.00027 1.25261 A2 1.45910 -0.00005 0.00001 -0.00097 -0.00097 1.45813 A3 1.18418 0.00002 0.00013 0.00009 0.00017 1.18435 A4 2.89594 0.00008 0.00006 0.00027 0.00031 2.89625 A5 2.51331 0.00001 -0.00010 0.00050 0.00042 2.51373 A6 1.90255 -0.00001 0.00002 0.00004 0.00008 1.90263 A7 1.75789 -0.00001 0.00007 -0.00019 -0.00012 1.75777 A8 2.19518 -0.00012 0.00009 -0.00071 -0.00063 2.19455 A9 1.26783 -0.00004 -0.00004 -0.00120 -0.00125 1.26658 A10 1.45903 -0.00005 -0.00004 -0.00103 -0.00109 1.45794 A11 2.68315 0.00001 -0.00001 0.00087 0.00086 2.68401 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-0.95783 -0.00020 0.00026 -0.00413 -0.00387 -0.96169 D195 -0.47672 -0.00004 0.00016 -0.00171 -0.00155 -0.47827 D196 0.23423 -0.00003 0.00014 -0.00155 -0.00141 0.23282 D197 0.92251 0.00007 0.00014 -0.00055 -0.00041 0.92210 D198 2.70919 -0.00024 0.00029 -0.00557 -0.00529 2.70390 D199 -3.10793 0.00005 -0.00004 0.00075 0.00073 -3.10720 D200 2.49870 0.00012 0.00006 0.00144 0.00151 2.50021 D201 -0.16784 0.00010 0.00008 0.00053 0.00063 -0.16721 D202 0.53206 0.00005 0.00012 0.00033 0.00046 0.53251 D203 0.98428 0.00018 -0.00002 0.00268 0.00266 0.98694 D204 -1.31076 -0.00012 0.00022 -0.00229 -0.00206 -1.31283 D205 -0.86903 -0.00011 0.00007 -0.00057 -0.00050 -0.86953 D206 2.51401 0.00000 -0.00014 0.00007 -0.00005 2.51396 D207 -2.51302 0.00001 0.00001 0.00011 0.00009 -2.51293 D208 -0.69206 0.00000 0.00002 -0.00052 -0.00049 -0.69255 D209 0.03471 -0.00002 -0.00005 -0.00049 -0.00054 0.03417 D210 0.75157 0.00000 -0.00017 -0.00023 -0.00040 0.75116 D211 1.30254 0.00003 -0.00045 -0.00002 -0.00046 1.30208 D212 -1.25556 -0.00018 0.00001 -0.00079 -0.00077 -1.25633 D213 2.17156 -0.00010 0.00059 -0.00317 -0.00260 2.16896 D214 0.70312 -0.00005 -0.00001 -0.00111 -0.00110 0.70203 D215 -1.41850 0.00015 0.00007 0.00191 0.00197 -1.41653 D216 -0.01242 0.00002 0.00008 -0.00034 -0.00025 -0.01267 D217 -0.71568 -0.00002 0.00003 -0.00051 -0.00048 -0.71616 D218 -2.76179 -0.00001 0.00015 -0.00050 -0.00036 -2.76214 D219 2.75632 -0.00006 0.00013 -0.00075 -0.00062 2.75570 D220 -1.42484 0.00001 0.00011 -0.00057 -0.00048 -1.42532 D221 1.50263 -0.00003 -0.00033 -0.00014 -0.00044 1.50220 D222 -0.71498 -0.00001 -0.00002 -0.00005 -0.00006 -0.71504 D223 0.77562 0.00000 -0.00011 -0.00032 -0.00043 0.77519 D224 0.03295 0.00000 -0.00006 0.00000 -0.00006 0.03290 D225 -2.76196 -0.00003 -0.00008 -0.00003 -0.00011 -2.76207 D226 2.76224 0.00009 -0.00013 0.00034 0.00021 2.76245 D227 -0.63230 0.00002 0.00014 0.00001 0.00013 -0.63217 D228 -1.96513 0.00002 -0.00027 -0.00022 -0.00045 -1.96558 D229 0.08347 -0.00005 0.00006 -0.00062 -0.00055 0.08292 D230 1.48308 -0.00011 0.00010 -0.00212 -0.00201 1.48107 D231 0.77158 0.00002 0.00014 0.00027 0.00041 0.77200 D232 2.76297 -0.00006 0.00005 -0.00011 -0.00006 2.76291 D233 -2.75729 0.00014 0.00003 0.00076 0.00079 -2.75650 D234 0.24105 0.00002 -0.00014 0.00092 0.00076 0.24181 D235 -0.98872 0.00000 -0.00034 0.00094 0.00063 -0.98809 D236 0.85234 -0.00009 -0.00022 -0.00038 -0.00060 0.85175 D237 -1.49958 0.00021 -0.00040 0.00415 0.00375 -1.49583 D238 1.37208 0.00000 0.00014 0.00109 0.00123 1.37332 D239 -2.76349 -0.00002 -0.00027 0.00127 0.00100 -2.76249 D240 2.76153 0.00002 -0.00028 0.00154 0.00126 2.76278 D241 1.05753 -0.00005 0.00017 -0.00116 -0.00101 1.05653 D242 -0.16281 -0.00005 0.00003 -0.00123 -0.00117 -0.16397 D243 -0.79159 0.00008 0.00013 0.00028 0.00041 -0.79117 D244 -1.32572 0.00010 0.00006 -0.00046 -0.00041 -1.32613 D245 -2.76146 0.00000 0.00012 -0.00061 -0.00049 -2.76195 D246 2.76318 0.00000 0.00020 -0.00066 -0.00046 2.76272 D247 -0.04324 0.00025 0.00052 0.00571 0.00624 -0.03700 D248 -3.05724 -0.00006 -0.00038 -0.00309 -0.00347 -3.06071 D249 2.91788 0.00041 0.00066 0.01245 0.01312 2.93100 D250 -0.09612 0.00010 -0.00024 0.00365 0.00341 -0.09271 D251 0.04262 -0.00022 -0.00049 -0.00523 -0.00574 0.03687 D252 3.05670 0.00009 0.00040 0.00357 0.00396 3.06066 D253 -2.92372 -0.00035 -0.00088 -0.01037 -0.01126 -2.93498 D254 0.09036 -0.00004 0.00001 -0.00157 -0.00155 0.08881 D255 -0.01034 0.00001 0.00036 -0.00154 -0.00117 -0.01151 D256 -3.11808 -0.00006 -0.00041 -0.00431 -0.00472 -3.12280 D257 3.11631 0.00007 0.00025 0.00348 0.00374 3.12005 D258 0.00857 0.00000 -0.00051 0.00071 0.00020 0.00877 D259 0.00717 -0.00002 -0.00046 0.00141 0.00095 0.00812 D260 3.10867 0.00006 -0.00002 0.00479 0.00477 3.11344 D261 -3.11950 -0.00008 -0.00035 -0.00362 -0.00397 -3.12347 D262 -0.01800 0.00000 0.00008 -0.00023 -0.00015 -0.01814 D263 0.00957 0.00000 -0.00012 0.00108 0.00095 0.01052 D264 -3.11210 -0.00010 -0.00054 -0.00375 -0.00429 -3.11640 D265 3.11733 0.00007 0.00064 0.00384 0.00448 3.12181 D266 -0.00435 -0.00003 0.00022 -0.00099 -0.00076 -0.00511 D267 -0.00514 -0.00002 -0.00016 -0.00020 -0.00036 -0.00550 D268 -3.11206 -0.00007 -0.00017 -0.00433 -0.00450 -3.11656 D269 3.11657 0.00008 0.00025 0.00463 0.00489 3.12146 D270 0.00965 0.00003 0.00025 0.00050 0.00074 0.01040 D271 -0.00125 0.00002 0.00038 -0.00074 -0.00037 -0.00162 D272 -3.10282 -0.00006 -0.00005 -0.00415 -0.00420 -3.10702 D273 3.10569 0.00008 0.00038 0.00345 0.00383 3.10952 D274 0.00412 0.00000 -0.00005 0.00005 -0.00001 0.00411 Item Value Threshold Converged? Maximum Force 0.003547 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.026427 0.001800 NO RMS Displacement 0.004589 0.001200 NO Predicted change in Energy=-6.737379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.132627 -0.401891 -0.003448 2 6 0 0.583972 -0.330886 0.003055 3 6 0 1.403215 -0.627104 1.181826 4 6 0 2.222883 -1.762266 1.231056 5 6 0 2.629636 -2.386694 0.025210 6 6 0 2.216967 -1.795120 -1.194381 7 6 0 1.397466 -0.658721 -1.171099 8 6 0 4.708885 0.310375 -1.141176 9 6 0 5.205368 -0.263780 0.055044 10 6 0 4.633275 0.433457 1.146824 11 6 0 3.788822 1.453997 0.623427 12 6 0 3.837314 1.377970 -0.786034 13 6 0 -0.583972 0.330886 -0.003055 14 6 0 -1.403215 0.627104 -1.181826 15 6 0 -1.397466 0.658721 1.171099 16 26 0 -3.132627 0.401891 0.003448 17 6 0 -2.222883 1.762266 -1.231056 18 6 0 -2.216967 1.795120 1.194381 19 6 0 -2.629636 2.386694 -0.025210 20 6 0 -4.708885 -0.310375 1.141176 21 6 0 -5.205368 0.263780 -0.055044 22 6 0 -4.633275 -0.433457 -1.146824 23 6 0 -3.788822 -1.453997 -0.623427 24 6 0 -3.837314 -1.377970 0.786034 25 1 0 1.234628 -0.079131 2.100252 26 1 0 2.677713 -2.068196 2.163264 27 1 0 3.319820 -3.216260 0.034072 28 1 0 2.664006 -2.128124 -2.120951 29 1 0 1.222309 -0.137833 -2.103908 30 1 0 4.941286 -0.010078 -2.143052 31 1 0 5.876755 -1.103670 0.122516 32 1 0 4.795504 0.221154 2.190351 33 1 0 3.193744 2.142784 1.198881 34 1 0 3.282409 1.996971 -1.470415 35 1 0 -1.234628 0.079131 -2.100252 36 1 0 -1.222309 0.137833 2.103908 37 1 0 -2.677713 2.068196 -2.163264 38 1 0 -2.664006 2.128124 2.120951 39 1 0 -3.319820 3.216260 -0.034072 40 1 0 -4.941286 0.010078 2.143052 41 1 0 -5.876755 1.103670 -0.122516 42 1 0 -4.795504 -0.221154 -2.190351 43 1 0 -3.193744 -2.142784 -1.198881 44 1 0 -3.282409 -1.996971 1.470415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.549652 0.000000 3 C 2.108663 1.465744 0.000000 4 C 2.049940 2.498573 1.401026 0.000000 5 C 2.047745 2.900272 2.436806 1.417541 0.000000 6 C 2.048863 2.498902 2.769984 2.425667 1.416918 7 C 2.107167 1.465567 2.353144 2.769381 2.436244 8 C 2.070347 4.328440 4.147608 4.012920 3.599710 9 C 2.078161 4.622176 3.982211 3.538882 3.337971 10 C 2.067094 4.276597 3.399896 3.261638 3.636734 11 C 2.065886 3.720448 3.214639 3.628460 4.056165 12 C 2.068074 3.758602 3.717207 4.066463 4.036000 13 C 3.788148 1.342412 2.504116 3.712513 4.208719 14 C 4.798048 2.504116 3.877620 4.967864 5.177239 15 C 4.798562 2.503945 3.081765 4.355652 5.177370 16 Fe 6.316606 3.788148 4.798048 5.905259 6.401590 17 C 5.905259 3.712513 4.967864 6.184591 6.506844 18 C 5.905913 3.712737 4.355806 5.689342 6.507233 19 C 6.401590 4.208719 5.177239 6.506844 7.102655 20 C 7.925141 5.413878 6.120437 7.082760 7.707813 21 C 8.364684 5.820091 6.782101 7.806269 8.271562 22 C 7.849683 5.343445 6.472969 7.377462 7.611746 23 C 7.028354 4.557980 5.558772 6.298789 6.518226 24 C 7.082096 4.610554 5.308823 6.088655 6.589220 25 H 2.851689 2.210197 1.082683 2.136608 3.402454 26 H 2.770949 3.473975 2.159702 1.081423 2.162181 27 H 2.820837 3.976332 3.419714 2.179482 1.079173 28 H 2.771877 3.473905 3.840702 3.400646 2.161954 29 H 2.851486 2.209986 3.326884 3.842124 3.401630 30 H 2.828899 4.867739 4.894229 4.673808 3.961488 31 H 2.835243 5.350236 4.621884 3.874712 3.492764 32 H 2.822429 4.777658 3.639270 3.387120 4.022399 33 H 2.815085 3.789453 3.298266 4.024055 4.712949 34 H 2.815842 3.856371 4.177501 4.748937 4.677555 35 H 4.868355 2.810573 4.269546 5.142251 5.052763 36 H 4.868030 2.809969 2.885956 4.030086 5.052890 37 H 6.672794 4.592071 5.925221 7.085880 7.266596 38 H 6.671957 4.591467 5.001553 6.309417 7.266248 39 H 7.397705 5.274772 6.209422 7.556973 8.172676 40 H 8.364523 5.935008 6.448462 7.436280 8.218797 41 H 9.135089 6.619268 7.595713 8.697694 9.195823 42 H 8.226206 5.810493 7.068274 7.958568 8.045556 43 H 6.669538 4.358757 5.394172 5.948885 5.955640 44 H 6.772683 4.458462 4.890286 5.515489 6.098588 6 7 8 9 10 6 C 0.000000 7 C 1.401259 0.000000 8 C 3.262759 3.450441 0.000000 9 C 3.582821 4.019891 1.416718 0.000000 10 C 4.035634 4.127479 2.292555 1.416127 0.000000 11 C 4.041276 3.660941 2.295258 2.297916 1.424270 12 C 3.586192 3.201444 1.423209 2.296590 2.293818 13 C 3.712737 2.503945 5.413878 5.820091 5.343445 14 C 4.355806 3.081765 6.120437 6.782101 6.472969 15 C 4.967993 3.877265 6.538768 6.759734 6.034995 16 Fe 5.905913 4.798562 7.925141 8.364684 7.849683 17 C 5.689342 4.355652 7.082760 7.806269 7.377462 18 C 6.185126 4.967993 7.458333 7.786412 6.984425 19 C 6.507233 5.177370 7.707813 8.271562 7.611746 20 C 7.458333 6.538768 9.710245 9.973679 9.371727 21 C 7.786412 6.759734 9.973679 10.424676 9.913232 22 C 6.984425 6.034995 9.371727 9.913232 9.585473 23 C 6.042504 5.275414 8.694372 9.097934 8.810675 24 C 6.383602 5.634767 8.922005 9.140343 8.669620 25 H 3.842423 3.326286 4.767498 4.470319 3.566872 26 H 3.400094 3.839743 4.550009 3.753606 3.334013 27 H 2.178307 3.418902 3.968358 3.503266 4.035321 28 H 1.081327 2.159974 3.329830 3.830046 4.595440 29 H 2.136161 1.082653 3.644717 4.532295 4.746401 30 H 3.392384 3.731500 1.077245 2.228392 3.333899 31 H 3.950490 4.683530 2.227186 1.077371 2.226704 32 H 4.708570 4.860061 3.333847 2.227710 1.077191 33 H 4.710508 4.085566 3.336052 3.338644 2.235343 34 H 3.948584 3.270368 2.233347 3.337033 3.334570 35 H 4.030748 2.887156 6.024836 6.799738 6.715752 36 H 5.142337 4.268886 6.763091 6.758267 5.940645 37 H 6.310454 5.002754 7.661360 8.514808 8.190213 38 H 7.085702 5.924496 8.264697 8.480344 7.554544 39 H 7.557530 6.209759 8.609876 9.208554 8.508245 40 H 8.101715 7.184056 10.198144 10.362884 9.635556 41 H 8.663730 7.557767 10.664088 11.167583 10.607598 42 H 7.255623 6.291519 9.576884 10.249930 10.023329 43 H 5.421871 4.825186 8.274833 8.697590 8.567472 44 H 6.114329 5.538026 8.718087 8.777790 8.286721 11 12 13 14 15 11 C 0.000000 12 C 1.412343 0.000000 13 C 4.557980 4.610554 0.000000 14 C 5.558772 5.308823 1.465744 0.000000 15 C 5.275414 5.634767 1.465567 2.353144 0.000000 16 Fe 7.028354 7.082096 2.549652 2.108663 2.107167 17 C 6.298789 6.088655 2.498573 1.401026 2.769381 18 C 6.042504 6.383602 2.498902 2.769984 1.401259 19 C 6.518226 6.589220 2.900272 2.436806 2.436244 20 C 8.694372 8.922005 4.328440 4.147608 3.450441 21 C 9.097934 9.140343 4.622176 3.982211 4.019891 22 C 8.810675 8.669620 4.276597 3.399896 4.127479 23 C 8.211685 8.136610 3.720448 3.214639 3.660941 24 C 8.136610 8.304608 3.758602 3.717207 3.201444 25 H 3.324967 4.150635 2.810573 4.269546 2.887156 26 H 4.001438 4.681784 4.592071 5.925221 5.002754 27 H 4.730603 4.695458 5.274772 6.209422 6.209759 28 H 4.650636 3.930821 4.591467 5.001553 5.924496 29 H 4.069308 3.297378 2.809969 2.885956 4.268886 30 H 3.335430 2.233144 5.935008 6.448462 7.184056 31 H 3.339466 3.338161 6.619268 7.595713 7.557767 32 H 2.233508 3.333950 5.810493 7.068274 6.291519 33 H 1.076891 2.222388 4.358757 5.394172 4.825186 34 H 2.221587 1.076781 4.458462 4.890286 5.538026 35 H 5.877392 5.398031 2.210197 1.082683 3.326286 36 H 5.388464 5.957305 2.209986 3.326884 1.082653 37 H 7.068166 6.694680 3.473975 2.159702 3.839743 38 H 6.658530 7.161037 3.473905 3.840702 2.159974 39 H 7.353277 7.427606 3.976332 3.419714 3.418902 40 H 8.978249 9.354918 4.867739 4.894229 3.731500 41 H 9.700647 9.740566 5.350236 4.621884 4.683530 42 H 9.187717 8.891279 4.777658 3.639270 4.860061 43 H 8.063118 7.874130 3.789453 3.298266 4.085566 44 H 7.913841 8.195867 3.856371 4.177501 3.270368 16 17 18 19 20 16 Fe 0.000000 17 C 2.049940 0.000000 18 C 2.048863 2.425667 0.000000 19 C 2.047745 1.417541 1.416918 0.000000 20 C 2.070347 4.012920 3.262759 3.599710 0.000000 21 C 2.078161 3.538882 3.582821 3.337971 1.416718 22 C 2.067094 3.261638 4.035634 3.636734 2.292555 23 C 2.065886 3.628460 4.041276 4.056165 2.295258 24 C 2.068074 4.066463 3.586192 4.036000 1.423209 25 H 4.868355 5.142251 4.030748 5.052763 6.024836 26 H 6.672794 7.085880 6.310454 7.266596 7.661360 27 H 7.397705 7.556973 7.557530 8.172676 8.609876 28 H 6.671957 6.309417 7.085702 7.266248 8.264697 29 H 4.868030 4.030086 5.142337 5.052890 6.763091 30 H 8.364523 7.436280 8.101715 8.218797 10.198144 31 H 9.135089 8.697694 8.663730 9.195823 10.664088 32 H 8.226206 7.958568 7.255623 8.045556 9.576884 33 H 6.669538 5.948885 5.421871 5.955640 8.274833 34 H 6.772683 5.515489 6.114329 6.098588 8.718087 35 H 2.851689 2.136608 3.842423 3.402454 4.767498 36 H 2.851486 3.842124 2.136161 3.401630 3.644717 37 H 2.770949 1.081423 3.400094 2.162181 4.550009 38 H 2.771877 3.400646 1.081327 2.161954 3.329830 39 H 2.820837 2.179482 2.178307 1.079173 3.968358 40 H 2.828899 4.673808 3.392384 3.961488 1.077245 41 H 2.835243 3.874712 3.950490 3.492764 2.227186 42 H 2.822429 3.387120 4.708570 4.022399 3.333847 43 H 2.815085 4.024055 4.710508 4.712949 3.336052 44 H 2.815842 4.748937 3.948584 4.677555 2.233347 21 22 23 24 25 21 C 0.000000 22 C 1.416127 0.000000 23 C 2.297916 1.424270 0.000000 24 C 2.296590 2.293818 1.412343 0.000000 25 H 6.799738 6.715752 5.877392 5.398031 0.000000 26 H 8.514808 8.190213 7.068166 6.694680 2.458220 27 H 9.208554 8.508245 7.353277 7.427606 4.296360 28 H 8.480344 7.554544 6.658530 7.161037 4.905105 29 H 6.758267 5.940645 5.388464 5.957305 4.204588 30 H 10.362884 9.635556 8.978249 9.354918 5.634689 31 H 11.167583 10.607598 9.700647 9.740566 5.148832 32 H 10.249930 10.023329 9.187717 8.891279 3.574651 33 H 8.697590 8.567472 8.063118 7.874130 3.096371 34 H 8.777790 8.286721 7.913841 8.195867 4.610127 35 H 4.470319 3.566872 3.324967 4.150635 4.875091 36 H 4.532295 4.746401 4.069308 3.297378 2.466500 37 H 3.753606 3.334013 4.001438 4.681784 6.172114 38 H 3.830046 4.595440 4.650636 3.930821 4.480151 39 H 3.503266 4.035321 4.730603 4.695458 6.013147 40 H 2.228392 3.333899 3.335430 2.233144 6.176706 41 H 1.077371 2.226704 3.339466 3.338161 7.543970 42 H 2.227710 1.077191 2.233508 3.333950 7.402158 43 H 3.338644 2.235343 1.076891 2.222388 5.895203 44 H 3.337033 3.334570 2.221587 1.076781 4.947568 26 27 28 29 30 26 H 0.000000 27 H 2.502761 0.000000 28 H 4.284656 2.501650 0.000000 29 H 4.904412 4.295024 2.457650 0.000000 30 H 5.282422 4.201027 3.110083 3.721377 0.000000 31 H 3.915206 3.317948 4.050236 5.249160 2.683998 32 H 3.118798 4.317754 5.352544 5.597969 4.342017 33 H 4.350710 5.485620 5.435307 4.471709 4.342492 34 H 5.485879 5.426109 4.221615 3.033598 2.689342 35 H 6.172114 6.013147 4.480151 2.466500 6.176706 36 H 4.481100 6.013742 6.171502 4.874203 7.486551 37 H 8.031760 8.290004 6.793001 4.481100 7.897390 38 H 6.793001 8.289975 8.031009 6.171502 8.977422 39 H 8.290004 9.244825 8.289975 6.013742 9.116081 40 H 7.897390 9.116081 8.977422 7.486551 10.772016 41 H 9.405554 10.161856 9.347879 7.474219 11.061330 42 H 8.843896 8.931809 7.699717 6.019010 9.739192 43 H 6.766357 6.715582 5.929896 4.933601 8.462778 44 H 6.000680 6.865798 6.948019 6.043563 9.199677 31 32 33 34 35 31 H 0.000000 32 H 2.683320 0.000000 33 H 4.347019 2.690968 0.000000 34 H 4.345346 4.340989 2.674745 0.000000 35 H 7.543970 7.402158 5.895203 4.947568 0.000000 36 H 7.474219 6.019010 4.933601 6.043563 4.204588 37 H 9.405554 8.843896 6.766357 6.000680 2.458220 38 H 9.347879 7.699717 5.929896 6.948019 4.905105 39 H 10.161856 8.931809 6.715582 6.865798 4.296360 40 H 11.061330 9.739192 8.462778 9.199677 5.634689 41 H 11.961497 10.955606 9.224956 9.300812 5.148832 42 H 10.955606 10.553370 8.994620 8.407798 3.574651 43 H 9.224956 8.994620 8.057006 7.691024 3.096371 44 H 9.300812 8.407798 7.691024 8.227812 4.610127 36 37 38 39 40 36 H 0.000000 37 H 4.904412 0.000000 38 H 2.457650 4.284656 0.000000 39 H 4.295024 2.502761 2.501650 0.000000 40 H 3.721377 5.282422 3.110083 4.201027 0.000000 41 H 5.249160 3.915206 4.050236 3.317948 2.683998 42 H 5.597969 3.118798 5.352544 4.317754 4.342017 43 H 4.471709 4.350710 5.435307 5.485620 4.342492 44 H 3.033598 5.485879 4.221615 5.426109 2.689342 41 42 43 44 41 H 0.000000 42 H 2.683320 0.000000 43 H 4.347019 2.690968 0.000000 44 H 4.345346 4.340989 2.674745 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.132627 -0.401891 -0.003448 2 6 0 0.583972 -0.330886 0.003055 3 6 0 1.403215 -0.627104 1.181826 4 6 0 2.222883 -1.762266 1.231056 5 6 0 2.629636 -2.386694 0.025210 6 6 0 2.216967 -1.795120 -1.194381 7 6 0 1.397466 -0.658721 -1.171099 8 6 0 4.708885 0.310375 -1.141176 9 6 0 5.205368 -0.263780 0.055044 10 6 0 4.633275 0.433457 1.146824 11 6 0 3.788822 1.453997 0.623427 12 6 0 3.837314 1.377970 -0.786034 13 6 0 -0.583972 0.330886 -0.003055 14 6 0 -1.403215 0.627104 -1.181826 15 6 0 -1.397466 0.658721 1.171099 16 26 0 -3.132627 0.401891 0.003448 17 6 0 -2.222883 1.762266 -1.231056 18 6 0 -2.216967 1.795120 1.194381 19 6 0 -2.629636 2.386694 -0.025210 20 6 0 -4.708885 -0.310375 1.141176 21 6 0 -5.205368 0.263780 -0.055044 22 6 0 -4.633275 -0.433457 -1.146824 23 6 0 -3.788822 -1.453997 -0.623427 24 6 0 -3.837314 -1.377970 0.786034 25 1 0 1.234628 -0.079131 2.100252 26 1 0 2.677713 -2.068196 2.163264 27 1 0 3.319820 -3.216260 0.034072 28 1 0 2.664006 -2.128124 -2.120951 29 1 0 1.222309 -0.137833 -2.103908 30 1 0 4.941286 -0.010078 -2.143052 31 1 0 5.876755 -1.103670 0.122516 32 1 0 4.795504 0.221154 2.190351 33 1 0 3.193744 2.142784 1.198881 34 1 0 3.282409 1.996971 -1.470415 35 1 0 -1.234628 0.079131 -2.100252 36 1 0 -1.222309 0.137833 2.103908 37 1 0 -2.677713 2.068196 -2.163264 38 1 0 -2.664006 2.128124 2.120951 39 1 0 -3.319820 3.216260 -0.034072 40 1 0 -4.941286 0.010078 2.143052 41 1 0 -5.876755 1.103670 -0.122516 42 1 0 -4.795504 -0.221154 -2.190351 43 1 0 -3.193744 -2.142784 -1.198881 44 1 0 -3.282409 -1.996971 1.470415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6625263 0.1106926 0.1062783 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2960.1475038286 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2960.1021222715 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67404 LenP2D= 142138. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.35D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000016 0.000023 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.89432695 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67404 LenP2D= 142138. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.001194562 -0.000250127 0.000309917 2 6 0.000705704 0.000313388 0.000015113 3 6 -0.000697471 0.000139044 -0.000421639 4 6 0.000085419 -0.000171706 -0.000593931 5 6 -0.000317596 0.000233358 0.000240410 6 6 -0.000177455 -0.000115830 0.000329534 7 6 -0.000684644 0.000107986 0.000067163 8 6 -0.000057753 0.000135925 -0.000384069 9 6 0.000077281 0.000018804 0.000028301 10 6 -0.000094950 0.000047473 0.000115529 11 6 0.000108792 0.000095414 0.000011933 12 6 -0.000058202 -0.000023601 0.000158254 13 6 -0.000705704 -0.000313388 -0.000015113 14 6 0.000697471 -0.000139044 0.000421639 15 6 0.000684644 -0.000107986 -0.000067163 16 26 -0.001194562 0.000250127 -0.000309917 17 6 -0.000085419 0.000171706 0.000593931 18 6 0.000177455 0.000115830 -0.000329534 19 6 0.000317596 -0.000233358 -0.000240410 20 6 0.000057753 -0.000135925 0.000384069 21 6 -0.000077281 -0.000018804 -0.000028301 22 6 0.000094950 -0.000047473 -0.000115529 23 6 -0.000108792 -0.000095414 -0.000011933 24 6 0.000058202 0.000023601 -0.000158254 25 1 0.000209574 -0.000167833 0.000097023 26 1 -0.000054518 0.000011991 0.000114151 27 1 0.000091291 -0.000053701 0.000084381 28 1 0.000039298 0.000057790 -0.000124012 29 1 0.000202769 -0.000102756 -0.000071235 30 1 -0.000026870 0.000026521 -0.000004997 31 1 -0.000052312 -0.000132084 0.000017552 32 1 0.000026977 -0.000040032 0.000052669 33 1 -0.000063770 -0.000008895 -0.000020992 34 1 -0.000118890 0.000095261 -0.000047349 35 1 -0.000209574 0.000167833 -0.000097023 36 1 -0.000202769 0.000102756 0.000071235 37 1 0.000054518 -0.000011991 -0.000114151 38 1 -0.000039298 -0.000057790 0.000124012 39 1 -0.000091291 0.000053701 -0.000084381 40 1 0.000026870 -0.000026521 0.000004997 41 1 0.000052312 0.000132084 -0.000017552 42 1 -0.000026977 0.000040032 -0.000052669 43 1 0.000063770 0.000008895 0.000020992 44 1 0.000118890 -0.000095261 0.000047349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194562 RMS 0.000264229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291753 RMS 0.000047506 Search for a local minimum. Step number 12 out of a maximum of 264 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 DE= -6.45D-05 DEPred=-6.74D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 4.8665D+00 1.8556D-01 Trust test= 9.57D-01 RLast= 6.19D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00413 0.00632 0.01104 0.01607 Eigenvalues --- 0.02195 0.02266 0.02305 0.02519 0.02599 Eigenvalues --- 0.02703 0.02776 0.03207 0.03251 0.03282 Eigenvalues --- 0.03283 0.03494 0.03524 0.03536 0.03554 Eigenvalues --- 0.03600 0.03603 0.03684 0.03696 0.03832 Eigenvalues --- 0.03840 0.03881 0.03898 0.03907 0.03943 Eigenvalues --- 0.03968 0.03980 0.03996 0.04014 0.04152 Eigenvalues --- 0.04179 0.04255 0.04263 0.04348 0.04368 Eigenvalues --- 0.04486 0.04489 0.04667 0.04688 0.04695 Eigenvalues --- 0.04708 0.04801 0.04850 0.05080 0.05095 Eigenvalues --- 0.05218 0.05232 0.05579 0.05708 0.05841 Eigenvalues --- 0.05873 0.05892 0.06343 0.06392 0.09548 Eigenvalues --- 0.09591 0.10125 0.10286 0.10300 0.11116 Eigenvalues --- 0.11699 0.11717 0.12406 0.12479 0.13703 Eigenvalues --- 0.13733 0.14090 0.14104 0.14857 0.15228 Eigenvalues --- 0.15759 0.16119 0.16383 0.16531 0.17877 Eigenvalues --- 0.18429 0.22763 0.23798 0.23819 0.23973 Eigenvalues --- 0.24352 0.24747 0.25436 0.26006 0.26950 Eigenvalues --- 0.27742 0.27970 0.29640 0.30619 0.32234 Eigenvalues --- 0.32269 0.33309 0.33519 0.36729 0.37179 Eigenvalues --- 0.37201 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37642 0.41363 Eigenvalues --- 0.43728 0.44318 0.47221 0.47398 0.50737 Eigenvalues --- 0.64476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.00691774D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11105 -0.00197 -0.19020 0.08112 Iteration 1 RMS(Cart)= 0.00186477 RMS(Int)= 0.00003460 Iteration 2 RMS(Cart)= 0.00000559 RMS(Int)= 0.00003449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003449 ClnCor: largest displacement from symmetrization is 2.79D-05 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98479 0.00007 0.00029 0.00170 0.00210 3.98690 R2 3.87382 -0.00004 0.00001 -0.00022 -0.00022 3.87360 R3 3.86968 -0.00004 -0.00019 -0.00013 -0.00037 3.86931 R4 3.87179 0.00001 0.00008 0.00031 0.00037 3.87216 R5 3.98197 0.00016 0.00054 0.00247 0.00314 3.98511 R6 3.91239 0.00008 -0.00035 0.00062 0.00027 3.91265 R7 3.92716 0.00003 -0.00021 -0.00072 -0.00095 3.92621 R8 3.90624 0.00006 -0.00040 0.00009 -0.00032 3.90593 R9 3.90396 0.00010 -0.00035 0.00087 0.00052 3.90447 R10 3.90809 0.00008 0.00047 -0.00027 0.00019 3.90828 R11 2.76985 -0.00010 -0.00018 -0.00047 -0.00073 2.76913 R12 2.76952 -0.00010 -0.00026 -0.00040 -0.00074 2.76878 R13 2.53679 0.00015 0.00028 -0.00027 0.00000 2.53679 R14 2.64755 0.00000 -0.00009 0.00037 0.00026 2.64782 R15 2.04597 -0.00003 -0.00024 0.00004 -0.00020 2.04577 R16 2.67876 -0.00029 -0.00013 -0.00079 -0.00093 2.67783 R17 2.04359 0.00008 -0.00008 0.00027 0.00019 2.04378 R18 2.67759 0.00001 -0.00029 0.00002 -0.00028 2.67730 R19 2.03934 0.00010 -0.00020 0.00034 0.00015 2.03949 R20 2.64800 0.00002 0.00002 0.00019 0.00019 2.64819 R21 2.04341 0.00010 -0.00004 0.00030 0.00026 2.04367 R22 2.04592 -0.00002 -0.00018 0.00000 -0.00018 2.04574 R23 2.67721 0.00007 -0.00037 0.00076 0.00041 2.67762 R24 2.68947 0.00002 0.00050 -0.00023 0.00028 2.68975 R25 2.03570 -0.00001 -0.00006 -0.00001 -0.00007 2.03563 R26 2.67609 0.00001 -0.00004 0.00038 0.00036 2.67645 R27 2.03594 0.00007 -0.00002 0.00019 0.00017 2.03611 R28 2.69148 -0.00001 -0.00001 -0.00004 -0.00004 2.69144 R29 2.03560 0.00006 -0.00011 0.00020 0.00008 2.03568 R30 2.66894 -0.00008 -0.00045 0.00002 -0.00042 2.66852 R31 2.03503 0.00002 -0.00002 0.00006 0.00004 2.03507 R32 2.03482 0.00015 -0.00018 0.00050 0.00032 2.03514 R33 2.76985 -0.00010 -0.00018 -0.00047 -0.00073 2.76913 R34 2.76952 -0.00010 -0.00026 -0.00040 -0.00074 2.76878 R35 3.98479 0.00007 0.00029 0.00170 0.00210 3.98690 R36 2.64755 0.00000 -0.00009 0.00037 0.00026 2.64782 R37 2.04597 -0.00003 -0.00024 0.00004 -0.00020 2.04577 R38 3.98197 0.00016 0.00054 0.00248 0.00314 3.98511 R39 2.64800 0.00002 0.00002 0.00019 0.00019 2.64819 R40 2.04592 -0.00002 -0.00018 0.00000 -0.00018 2.04574 R41 3.87382 -0.00004 0.00001 -0.00022 -0.00022 3.87360 R42 3.87179 0.00001 0.00008 0.00031 0.00037 3.87216 R43 3.86968 -0.00004 -0.00019 -0.00013 -0.00037 3.86931 R44 3.91239 0.00008 -0.00035 0.00062 0.00027 3.91265 R45 3.92716 0.00003 -0.00021 -0.00072 -0.00095 3.92621 R46 3.90624 0.00006 -0.00040 0.00009 -0.00032 3.90593 R47 3.90396 0.00010 -0.00035 0.00087 0.00052 3.90447 R48 3.90809 0.00008 0.00047 -0.00028 0.00019 3.90828 R49 2.67876 -0.00029 -0.00013 -0.00079 -0.00093 2.67783 R50 2.04359 0.00008 -0.00008 0.00027 0.00019 2.04378 R51 2.67759 0.00001 -0.00029 0.00002 -0.00028 2.67730 R52 2.04341 0.00010 -0.00004 0.00030 0.00026 2.04367 R53 2.03934 0.00010 -0.00020 0.00034 0.00015 2.03949 R54 2.67721 0.00007 -0.00037 0.00076 0.00041 2.67762 R55 2.68947 0.00002 0.00050 -0.00023 0.00028 2.68975 R56 2.03570 -0.00001 -0.00006 -0.00001 -0.00007 2.03563 R57 2.67609 0.00001 -0.00004 0.00038 0.00036 2.67645 R58 2.03594 0.00007 -0.00002 0.00019 0.00017 2.03611 R59 2.69148 -0.00001 -0.00001 -0.00004 -0.00004 2.69144 R60 2.03560 0.00006 -0.00011 0.00020 0.00008 2.03568 R61 2.66894 -0.00008 -0.00045 0.00002 -0.00042 2.66852 R62 2.03503 0.00002 -0.00002 0.00006 0.00004 2.03507 R63 2.03482 0.00015 -0.00018 0.00050 0.00032 2.03514 A1 1.25261 -0.00006 0.00003 -0.00031 -0.00029 1.25233 A2 1.45813 -0.00007 -0.00017 -0.00070 -0.00085 1.45728 A3 1.18435 -0.00005 -0.00004 -0.00077 -0.00077 1.18359 A4 2.89625 -0.00002 0.00001 -0.00046 -0.00044 2.89580 A5 2.51373 0.00003 0.00015 0.00069 0.00082 2.51455 A6 1.90263 0.00004 -0.00002 0.00051 0.00047 1.90309 A7 1.75777 0.00004 -0.00008 0.00024 0.00017 1.75794 A8 2.19455 -0.00002 -0.00013 -0.00041 -0.00053 2.19402 A9 1.26658 -0.00007 -0.00023 -0.00035 -0.00057 1.26601 A10 1.45794 -0.00006 -0.00015 -0.00056 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-1.63903 D175 2.58591 -0.00001 0.00047 -0.00085 -0.00042 2.58548 D176 2.98491 0.00004 0.00011 -0.00013 -0.00005 2.98486 D177 1.15315 -0.00001 0.00028 -0.00120 -0.00094 1.15222 D178 1.25676 0.00003 0.00036 -0.00062 -0.00030 1.25645 D179 1.88293 0.00000 0.00028 -0.00076 -0.00052 1.88240 D180 -2.48352 -0.00004 -0.00073 -0.00103 -0.00179 -2.48531 D181 -3.13670 -0.00005 -0.00073 -0.00099 -0.00175 -3.13846 D182 2.45237 0.00001 -0.00077 -0.00096 -0.00175 2.45062 D183 0.39421 -0.00007 -0.00071 -0.00153 -0.00225 0.39196 D184 0.79322 -0.00003 -0.00106 -0.00082 -0.00188 0.79134 D185 -1.03854 -0.00008 -0.00089 -0.00189 -0.00277 -1.04131 D186 -0.93494 -0.00003 -0.00081 -0.00131 -0.00214 -0.93708 D187 -0.30877 -0.00007 -0.00089 -0.00144 -0.00235 -0.31112 D188 0.37385 -0.00004 0.00011 -0.00101 -0.00087 0.37298 D189 -2.93945 -0.00005 0.00011 -0.00119 -0.00102 -2.94047 D190 -2.97973 0.00003 0.00076 0.00030 0.00102 -2.97872 D191 -0.00984 0.00003 0.00075 0.00012 0.00086 -0.00898 D192 3.10736 -0.00002 -0.00041 -0.00065 -0.00103 3.10633 D193 -2.49937 -0.00003 -0.00046 -0.00076 -0.00122 -2.50058 D194 -0.96169 -0.00005 -0.00091 -0.00090 -0.00182 -0.96352 D195 -0.47827 -0.00002 -0.00039 -0.00080 -0.00119 -0.47946 D196 0.23282 -0.00001 -0.00035 -0.00056 -0.00091 0.23191 D197 0.92210 -0.00001 -0.00020 -0.00049 -0.00070 0.92140 D198 2.70390 -0.00004 -0.00090 -0.00102 -0.00191 2.70199 D199 -3.10720 0.00003 0.00012 0.00072 0.00081 -3.10639 D200 2.50021 0.00002 0.00016 0.00060 0.00076 2.50096 D201 -0.16721 -0.00001 0.00002 -0.00013 -0.00011 -0.16732 D202 0.53251 0.00002 -0.00007 0.00032 0.00025 0.53276 D203 0.98694 0.00006 0.00048 0.00083 0.00131 0.98825 D204 -1.31283 -0.00003 -0.00052 -0.00035 -0.00085 -1.31368 D205 -0.86953 -0.00002 -0.00008 -0.00020 -0.00027 -0.86980 D206 2.51396 0.00000 0.00004 0.00002 0.00004 2.51400 D207 -2.51293 -0.00004 -0.00001 -0.00068 -0.00066 -2.51360 D208 -0.69255 -0.00003 -0.00014 -0.00087 -0.00102 -0.69357 D209 0.03417 -0.00002 -0.00010 -0.00066 -0.00077 0.03341 D210 0.75116 -0.00001 0.00005 -0.00039 -0.00034 0.75082 D211 1.30208 0.00002 0.00026 -0.00003 0.00022 1.30230 D212 -1.25633 -0.00007 0.00000 -0.00160 -0.00158 -1.25790 D213 2.16896 -0.00012 -0.00083 -0.00308 -0.00387 2.16509 D214 0.70203 0.00001 -0.00019 -0.00007 -0.00029 0.70174 D215 -1.41653 0.00004 0.00033 0.00015 0.00048 -1.41604 D216 -0.01267 0.00000 -0.00014 0.00006 -0.00009 -0.01276 D217 -0.71616 -0.00002 -0.00010 0.00002 -0.00008 -0.71624 D218 -2.76214 0.00000 -0.00020 0.00000 -0.00020 -2.76234 D219 2.75570 0.00000 -0.00022 0.00008 -0.00014 2.75556 D220 -1.42532 0.00002 -0.00025 0.00001 -0.00021 -1.42553 D221 1.50220 -0.00001 0.00024 -0.00046 -0.00026 1.50194 D222 -0.71504 0.00003 0.00001 -0.00003 -0.00003 -0.71507 D223 0.77519 -0.00002 -0.00002 -0.00019 -0.00021 0.77498 D224 0.03290 -0.00004 0.00001 -0.00022 -0.00021 0.03269 D225 -2.76207 -0.00001 0.00002 0.00001 0.00003 -2.76204 D226 2.76245 0.00003 0.00014 0.00012 0.00026 2.76271 D227 -0.63217 -0.00001 -0.00005 -0.00055 -0.00058 -0.63275 D228 -1.96558 0.00004 0.00012 0.00047 0.00056 -1.96502 D229 0.08292 0.00000 -0.00008 -0.00055 -0.00062 0.08230 D230 1.48107 -0.00006 -0.00043 -0.00085 -0.00128 1.47979 D231 0.77200 -0.00006 -0.00003 -0.00060 -0.00063 0.77137 D232 2.76291 0.00003 -0.00002 0.00015 0.00013 2.76305 D233 -2.75650 0.00003 0.00010 0.00002 0.00012 -2.75638 D234 0.24181 -0.00001 0.00026 -0.00061 -0.00032 0.24148 D235 -0.98809 0.00003 0.00035 0.00016 0.00049 -0.98760 D236 0.85175 -0.00001 0.00009 -0.00048 -0.00037 0.85137 D237 -1.49583 0.00006 0.00093 0.00064 0.00154 -1.49429 D238 1.37332 -0.00005 0.00007 -0.00069 -0.00060 1.37272 D239 -2.76249 0.00003 0.00039 0.00031 0.00070 -2.76179 D240 2.76278 0.00001 0.00046 0.00004 0.00051 2.76329 D241 1.05653 -0.00005 -0.00023 -0.00108 -0.00127 1.05525 D242 -0.16397 0.00000 -0.00022 -0.00019 -0.00044 -0.16442 D243 -0.79117 0.00002 -0.00008 0.00015 0.00006 -0.79111 D244 -1.32613 0.00002 -0.00026 0.00067 0.00039 -1.32574 D245 -2.76195 -0.00001 -0.00017 -0.00012 -0.00028 -2.76223 D246 2.76272 -0.00001 -0.00025 -0.00024 -0.00049 2.76223 D247 -0.03700 0.00001 0.00055 -0.00039 0.00012 -0.03688 D248 -3.06071 0.00001 0.00025 -0.00014 0.00010 -3.06061 D249 2.93100 0.00004 0.00095 0.00028 0.00121 2.93221 D250 -0.09271 0.00003 0.00065 0.00053 0.00118 -0.09153 D251 0.03687 0.00000 -0.00050 0.00034 -0.00012 0.03675 D252 3.06066 0.00000 -0.00020 0.00004 -0.00015 3.06051 D253 -2.93498 0.00001 -0.00048 0.00061 0.00015 -2.93482 D254 0.08881 0.00001 -0.00017 0.00031 0.00013 0.08894 D255 -0.01151 0.00005 -0.00081 0.00123 0.00041 -0.01110 D256 -3.12280 0.00007 -0.00013 0.00188 0.00175 -3.12105 D257 3.12005 0.00000 -0.00022 -0.00035 -0.00057 3.11948 D258 0.00877 0.00001 0.00046 0.00031 0.00077 0.00953 D259 0.00812 -0.00006 0.00092 -0.00150 -0.00057 0.00754 D260 3.11344 -0.00004 0.00049 -0.00133 -0.00084 3.11260 D261 -3.12347 -0.00001 0.00033 0.00008 0.00041 -3.12306 D262 -0.01814 0.00001 -0.00010 0.00024 0.00014 -0.01800 D263 0.01052 -0.00003 0.00040 -0.00050 -0.00010 0.01043 D264 -3.11640 -0.00001 0.00037 -0.00014 0.00024 -3.11616 D265 3.12181 -0.00004 -0.00028 -0.00115 -0.00143 3.12037 D266 -0.00511 -0.00003 -0.00031 -0.00079 -0.00110 -0.00621 D267 -0.00550 -0.00001 0.00017 -0.00043 -0.00026 -0.00576 D268 -3.11656 0.00003 -0.00011 0.00111 0.00100 -3.11556 D269 3.12146 -0.00002 0.00020 -0.00079 -0.00059 3.12087 D270 0.01040 0.00002 -0.00009 0.00075 0.00066 0.01106 D271 -0.00162 0.00004 -0.00067 0.00119 0.00051 -0.00110 D272 -3.10702 0.00003 -0.00025 0.00102 0.00077 -3.10626 D273 3.10952 0.00000 -0.00037 -0.00034 -0.00072 3.10880 D274 0.00411 -0.00001 0.00005 -0.00051 -0.00046 0.00365 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.009799 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-1.079521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.135370 -0.400781 -0.003239 2 6 0 0.586032 -0.327224 0.002962 3 6 0 1.404215 -0.624085 1.181830 4 6 0 2.223351 -1.759813 1.230869 5 6 0 2.629784 -2.384717 0.025742 6 6 0 2.217185 -1.793069 -1.193662 7 6 0 1.398244 -0.656121 -1.171294 8 6 0 4.711844 0.310381 -1.141614 9 6 0 5.207777 -0.264916 0.054539 10 6 0 4.636882 0.432824 1.146870 11 6 0 3.793759 1.454586 0.623776 12 6 0 3.841431 1.378795 -0.785503 13 6 0 -0.586032 0.327224 -0.002962 14 6 0 -1.404215 0.624085 -1.181830 15 6 0 -1.398244 0.656121 1.171294 16 26 0 -3.135370 0.400781 0.003239 17 6 0 -2.223351 1.759813 -1.230869 18 6 0 -2.217185 1.793069 1.193662 19 6 0 -2.629784 2.384717 -0.025742 20 6 0 -4.711844 -0.310381 1.141614 21 6 0 -5.207777 0.264916 -0.054539 22 6 0 -4.636882 -0.432824 -1.146870 23 6 0 -3.793759 -1.454586 -0.623776 24 6 0 -3.841431 -1.378795 0.785503 25 1 0 1.237507 -0.076807 2.100886 26 1 0 2.676873 -2.065958 2.163758 27 1 0 3.319649 -3.214647 0.035107 28 1 0 2.663929 -2.126091 -2.120529 29 1 0 1.225018 -0.136026 -2.104795 30 1 0 4.943042 -0.010210 -2.143686 31 1 0 5.877106 -1.106588 0.121703 32 1 0 4.798805 0.219884 2.190360 33 1 0 3.198929 2.143680 1.199157 34 1 0 3.286367 1.998561 -1.469329 35 1 0 -1.237507 0.076807 -2.100886 36 1 0 -1.225018 0.136026 2.104795 37 1 0 -2.676873 2.065958 -2.163758 38 1 0 -2.663929 2.126091 2.120529 39 1 0 -3.319649 3.214647 -0.035107 40 1 0 -4.943042 0.010210 2.143686 41 1 0 -5.877106 1.106588 -0.121703 42 1 0 -4.798805 -0.219884 -2.190360 43 1 0 -3.198929 -2.143680 -1.199157 44 1 0 -3.286367 -1.998561 1.469329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.550406 0.000000 3 C 2.109775 1.465360 0.000000 4 C 2.049821 2.498174 1.401165 0.000000 5 C 2.047549 2.900123 2.436879 1.417047 0.000000 6 C 2.049057 2.498253 2.769549 2.424766 1.416768 7 C 2.108828 1.465175 2.353349 2.769354 2.436725 8 C 2.070488 4.328847 4.148738 4.013350 3.600173 9 C 2.077659 4.622452 3.983323 3.539105 3.337728 10 C 2.066927 4.277334 3.401237 3.261877 3.636469 11 C 2.066159 3.721528 3.215932 3.628651 4.056197 12 C 2.068175 3.758963 3.717788 4.066300 4.036115 13 C 3.791943 1.342414 2.503959 3.710889 4.206771 14 C 4.800757 2.503959 3.877125 4.966218 5.175352 15 C 4.801065 2.503861 3.081042 4.353876 5.175325 16 Fe 6.321766 3.791943 4.800757 5.906872 6.402851 17 C 5.906872 3.710889 4.966218 6.182319 6.504546 18 C 5.907233 3.710989 4.354000 5.687065 6.504694 19 C 6.402851 4.206771 5.175352 6.504546 7.100225 20 C 7.930803 5.418884 6.124232 7.085602 7.710223 21 C 8.369820 5.824274 6.785085 7.808551 8.273715 22 C 7.856005 5.349028 6.477213 7.380876 7.615073 23 C 7.036221 4.565777 5.564969 6.303847 6.522953 24 C 7.089032 4.617424 5.314458 6.093037 6.592855 25 H 2.852050 2.210976 1.082576 2.135726 3.401633 26 H 2.771085 3.473305 2.159360 1.081521 2.162160 27 H 2.820154 3.976292 3.419775 2.179049 1.079252 28 H 2.771618 3.473153 3.840374 3.400020 2.162066 29 H 2.852381 2.210770 3.327494 3.841875 3.401348 30 H 2.828733 4.867456 4.894812 4.673911 3.961800 31 H 2.833882 5.349483 4.622059 3.873871 3.491121 32 H 2.822076 4.778230 3.640419 3.387150 4.021712 33 H 2.814974 3.789918 3.298761 4.023681 4.712452 34 H 2.815859 3.855999 4.177249 4.748309 4.677549 35 H 4.873425 2.813311 4.271554 5.143083 5.053473 36 H 4.872880 2.812865 2.888340 4.031030 5.053327 37 H 6.673441 4.590049 5.923223 7.083234 7.263816 38 H 6.672881 4.589673 4.999443 6.306921 7.263533 39 H 7.398621 5.272632 6.207390 7.554653 8.170209 40 H 8.368927 5.938621 6.450982 7.437970 8.220039 41 H 9.138431 6.621444 7.596846 8.698454 9.196637 42 H 8.232093 5.815381 7.071952 7.961586 8.048698 43 H 6.677669 4.366982 5.400667 5.954284 5.960904 44 H 6.779385 4.465319 4.896264 5.520041 6.101959 6 7 8 9 10 6 C 0.000000 7 C 1.401362 0.000000 8 C 3.263515 3.451804 0.000000 9 C 3.582861 4.020976 1.416933 0.000000 10 C 4.035793 4.128979 2.292983 1.416316 0.000000 11 C 4.041773 3.662766 2.295362 2.297861 1.424248 12 C 3.586849 3.202949 1.423356 2.296597 2.293833 13 C 3.710989 2.503861 5.418884 5.824274 5.349028 14 C 4.354000 3.081042 6.124232 6.785085 6.477213 15 C 4.966173 3.876860 6.542343 6.762763 6.039305 16 Fe 5.907233 4.801065 7.930803 8.369820 7.856005 17 C 5.687065 4.353876 7.085602 7.808551 7.380876 18 C 6.182503 4.966173 7.460786 7.788643 6.987896 19 C 6.504694 5.175325 7.710223 8.273715 7.615073 20 C 7.460786 6.542343 9.716192 9.979112 9.378223 21 C 7.788643 6.762763 9.979112 10.429591 9.919117 22 C 6.987896 6.039305 9.378223 9.919117 9.592356 23 C 6.047379 5.281498 8.702216 9.105113 8.818913 24 C 6.387139 5.639637 8.928920 9.146759 8.677231 25 H 3.841793 3.326951 4.768096 4.470566 3.567299 26 H 3.399713 3.839935 4.551218 3.754734 3.334608 27 H 2.178573 3.419540 3.968464 3.502330 4.034249 28 H 1.081465 2.159587 3.329959 3.829629 4.595268 29 H 2.135497 1.082557 3.644853 4.532296 4.747392 30 H 3.392849 3.732069 1.077208 2.228711 3.334332 31 H 3.949235 4.683478 2.227466 1.077462 2.226862 32 H 4.708326 4.861266 3.334337 2.228007 1.077234 33 H 4.710350 4.086611 3.336031 3.338706 2.235502 34 H 3.949126 3.271264 2.233681 3.337262 3.334655 35 H 4.031674 2.889379 6.030716 6.804728 6.721839 36 H 5.142956 4.271038 6.768745 6.763517 5.947065 37 H 6.307534 5.000128 7.662895 8.515956 8.192581 38 H 7.083005 5.922673 8.266826 8.482275 7.557579 39 H 7.554866 6.207437 8.611852 9.210449 8.511286 40 H 8.102997 7.186445 10.202947 10.367224 9.640912 41 H 8.664563 7.559067 10.667710 11.170797 10.611653 42 H 7.258955 6.295412 9.582979 10.255402 10.029722 43 H 5.427454 4.831936 8.282878 8.704838 8.575672 44 H 6.117421 5.542618 8.724656 8.783942 8.294184 11 12 13 14 15 11 C 0.000000 12 C 1.412121 0.000000 13 C 4.565777 4.617424 0.000000 14 C 5.564969 5.314458 1.465360 0.000000 15 C 5.281498 5.639637 1.465175 2.353349 0.000000 16 Fe 7.036221 7.089032 2.550406 2.109775 2.108828 17 C 6.303847 6.093037 2.498174 1.401165 2.769354 18 C 6.047379 6.387139 2.498253 2.769549 1.401362 19 C 6.522953 6.592855 2.900123 2.436879 2.436725 20 C 8.702216 8.928920 4.328847 4.148738 3.451804 21 C 9.105113 9.146759 4.622452 3.983323 4.020976 22 C 8.818913 8.677231 4.277334 3.401237 4.128979 23 C 8.221320 8.145571 3.721528 3.215932 3.662766 24 C 8.145571 8.312565 3.758963 3.717788 3.202949 25 H 3.325875 4.150957 2.813311 4.271554 2.889379 26 H 4.001652 4.681951 4.590049 5.923223 5.000128 27 H 4.730016 4.695249 5.272632 6.207390 6.207437 28 H 4.650696 3.931034 4.589673 4.999443 5.922673 29 H 4.071066 3.298610 2.812865 2.888340 4.271038 30 H 3.335464 2.233280 5.938621 6.450982 7.186445 31 H 3.339465 3.338281 6.621444 7.596846 7.559067 32 H 2.233560 3.333976 5.815381 7.071952 6.295412 33 H 1.076910 2.221876 4.366982 5.400667 4.831936 34 H 2.221361 1.076951 4.465319 4.896264 5.542618 35 H 5.885210 5.405647 2.210976 1.082576 3.326951 36 H 5.396309 5.963825 2.210770 3.327494 1.082557 37 H 7.072001 6.697765 3.473305 2.159360 3.839935 38 H 6.662802 7.164020 3.473153 3.840374 2.159587 39 H 7.357480 7.430646 3.976292 3.419775 3.419540 40 H 8.984878 9.360563 4.867456 4.894812 3.732069 41 H 9.705796 9.744983 5.349483 4.622059 4.683478 42 H 9.195399 8.898487 4.778230 3.640419 4.861266 43 H 8.072688 7.883248 3.789918 3.298761 4.086611 44 H 7.922586 8.203432 3.855999 4.177249 3.271264 16 17 18 19 20 16 Fe 0.000000 17 C 2.049821 0.000000 18 C 2.049057 2.424766 0.000000 19 C 2.047549 1.417047 1.416768 0.000000 20 C 2.070488 4.013350 3.263515 3.600173 0.000000 21 C 2.077659 3.539105 3.582861 3.337728 1.416933 22 C 2.066927 3.261877 4.035793 3.636469 2.292983 23 C 2.066159 3.628651 4.041773 4.056197 2.295362 24 C 2.068175 4.066300 3.586849 4.036115 1.423356 25 H 4.873425 5.143083 4.031674 5.053473 6.030716 26 H 6.673441 7.083234 6.307534 7.263816 7.662895 27 H 7.398621 7.554653 7.554866 8.170209 8.611852 28 H 6.672881 6.306921 7.083005 7.263533 8.266826 29 H 4.872880 4.031030 5.142956 5.053327 6.768745 30 H 8.368927 7.437970 8.102997 8.220039 10.202947 31 H 9.138431 8.698454 8.664563 9.196637 10.667710 32 H 8.232093 7.961586 7.258955 8.048698 9.582979 33 H 6.677669 5.954284 5.427454 5.960904 8.282878 34 H 6.779385 5.520041 6.117421 6.101959 8.724656 35 H 2.852050 2.135726 3.841793 3.401633 4.768096 36 H 2.852381 3.841875 2.135497 3.401348 3.644853 37 H 2.771085 1.081521 3.399713 2.162160 4.551218 38 H 2.771618 3.400020 1.081465 2.162066 3.329959 39 H 2.820154 2.179049 2.178573 1.079252 3.968464 40 H 2.828733 4.673911 3.392849 3.961800 1.077208 41 H 2.833882 3.873871 3.949235 3.491121 2.227466 42 H 2.822076 3.387150 4.708326 4.021712 3.334337 43 H 2.814974 4.023681 4.710350 4.712452 3.336031 44 H 2.815859 4.748309 3.949126 4.677549 2.233681 21 22 23 24 25 21 C 0.000000 22 C 1.416316 0.000000 23 C 2.297861 1.424248 0.000000 24 C 2.296597 2.293833 1.412121 0.000000 25 H 6.804728 6.721839 5.885210 5.405647 0.000000 26 H 8.515956 8.192581 7.072001 6.697765 2.456104 27 H 9.210449 8.511286 7.357480 7.430646 4.295206 28 H 8.482275 7.557579 6.662802 7.164020 4.904548 29 H 6.763517 5.947065 5.396309 5.963825 4.206117 30 H 10.367224 9.640912 8.984878 9.360563 5.634875 31 H 11.170797 10.611653 9.705796 9.744983 5.148154 32 H 10.255402 10.029722 9.195399 8.898487 3.574755 33 H 8.704838 8.575672 8.072688 7.883248 3.096910 34 H 8.783942 8.294184 7.922586 8.203432 4.609926 35 H 4.470566 3.567299 3.325875 4.150957 4.878953 36 H 4.532296 4.747392 4.071066 3.298610 2.471709 37 H 3.754734 3.334608 4.001652 4.681951 6.172601 38 H 3.829629 4.595268 4.650696 3.931034 4.480441 39 H 3.502330 4.034249 4.730016 4.695249 6.013635 40 H 2.228711 3.334332 3.335464 2.233280 6.181309 41 H 1.077462 2.226862 3.339465 3.338281 7.547055 42 H 2.228007 1.077234 2.233560 3.333976 7.407585 43 H 3.338706 2.235502 1.076910 2.221876 5.902899 44 H 3.337262 3.334655 2.221361 1.076951 4.955546 26 27 28 29 30 26 H 0.000000 27 H 2.502758 0.000000 28 H 4.284728 2.502336 0.000000 29 H 4.904392 4.294713 2.455824 0.000000 30 H 5.283530 4.201305 3.109959 3.720355 0.000000 31 H 3.915593 3.315418 4.048641 5.247971 2.684494 32 H 3.119035 4.316134 5.352107 5.598837 4.342545 33 H 4.350179 5.484638 5.434840 4.473196 4.342323 34 H 5.485537 5.426045 4.221877 3.034706 2.689700 35 H 6.172601 6.013635 4.480441 2.471709 6.181309 36 H 4.480733 6.013702 6.172070 4.878253 7.491058 37 H 8.028867 8.287223 6.789647 4.480733 7.897719 38 H 6.789647 8.287078 8.028306 6.172070 8.978491 39 H 8.287223 9.242349 8.287078 6.013702 9.116899 40 H 7.897719 9.116899 8.978491 7.491058 10.775742 41 H 9.405261 10.162576 9.348518 7.477761 11.063961 42 H 8.846020 8.934797 7.702655 6.025014 9.744214 43 H 6.770545 6.720285 5.934841 4.941879 8.469682 44 H 6.003915 6.868428 6.950494 6.049463 9.204922 31 32 33 34 35 31 H 0.000000 32 H 2.683580 0.000000 33 H 4.347158 2.691296 0.000000 34 H 4.345717 4.341023 2.673859 0.000000 35 H 7.547055 7.407585 5.902899 4.955546 0.000000 36 H 7.477761 6.025014 4.941879 6.049463 4.206117 37 H 9.405261 8.846020 6.770545 6.003915 2.456104 38 H 9.348518 7.702655 5.934841 6.950494 4.904548 39 H 10.162576 8.934797 6.720285 6.868428 4.295206 40 H 11.063961 9.744214 8.469682 9.204922 5.634875 41 H 11.963231 10.959331 9.230094 9.304888 5.148154 42 H 10.959331 10.559271 9.002166 8.414950 3.574755 43 H 9.230094 9.002166 8.066347 7.700014 3.096910 44 H 9.304888 8.414950 7.700014 8.234897 4.609926 36 37 38 39 40 36 H 0.000000 37 H 4.904392 0.000000 38 H 2.455824 4.284728 0.000000 39 H 4.294713 2.502758 2.502336 0.000000 40 H 3.720355 5.283530 3.109959 4.201305 0.000000 41 H 5.247971 3.915593 4.048641 3.315418 2.684494 42 H 5.598837 3.119035 5.352107 4.316134 4.342545 43 H 4.473196 4.350179 5.434840 5.484638 4.342323 44 H 3.034706 5.485537 4.221877 5.426045 2.689700 41 42 43 44 41 H 0.000000 42 H 2.683580 0.000000 43 H 4.347158 2.691296 0.000000 44 H 4.345717 4.341023 2.673859 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.135370 -0.400781 -0.003239 2 6 0 0.586032 -0.327224 0.002962 3 6 0 1.404215 -0.624085 1.181830 4 6 0 2.223351 -1.759813 1.230869 5 6 0 2.629784 -2.384717 0.025742 6 6 0 2.217185 -1.793069 -1.193662 7 6 0 1.398244 -0.656121 -1.171294 8 6 0 4.711844 0.310381 -1.141614 9 6 0 5.207777 -0.264916 0.054539 10 6 0 4.636882 0.432824 1.146870 11 6 0 3.793759 1.454586 0.623776 12 6 0 3.841431 1.378795 -0.785503 13 6 0 -0.586032 0.327224 -0.002962 14 6 0 -1.404215 0.624085 -1.181830 15 6 0 -1.398244 0.656121 1.171294 16 26 0 -3.135370 0.400781 0.003239 17 6 0 -2.223351 1.759813 -1.230869 18 6 0 -2.217185 1.793069 1.193662 19 6 0 -2.629784 2.384717 -0.025742 20 6 0 -4.711844 -0.310381 1.141614 21 6 0 -5.207777 0.264916 -0.054539 22 6 0 -4.636882 -0.432824 -1.146870 23 6 0 -3.793759 -1.454586 -0.623776 24 6 0 -3.841431 -1.378795 0.785503 25 1 0 1.237507 -0.076807 2.100886 26 1 0 2.676873 -2.065958 2.163758 27 1 0 3.319649 -3.214647 0.035107 28 1 0 2.663929 -2.126091 -2.120529 29 1 0 1.225018 -0.136026 -2.104795 30 1 0 4.943042 -0.010210 -2.143686 31 1 0 5.877106 -1.106588 0.121703 32 1 0 4.798805 0.219884 2.190360 33 1 0 3.198929 2.143680 1.199157 34 1 0 3.286367 1.998561 -1.469329 35 1 0 -1.237507 0.076807 -2.100886 36 1 0 -1.225018 0.136026 2.104795 37 1 0 -2.676873 2.065958 -2.163758 38 1 0 -2.663929 2.126091 2.120529 39 1 0 -3.319649 3.214647 -0.035107 40 1 0 -4.943042 0.010210 2.143686 41 1 0 -5.877106 1.106588 -0.121703 42 1 0 -4.798805 -0.219884 -2.190360 43 1 0 -3.198929 -2.143680 -1.199157 44 1 0 -3.286367 -1.998561 1.469329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6631396 0.1105478 0.1061601 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2959.5502206222 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2959.5048563716 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67384 LenP2D= 142100. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.31D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000006 -0.000067 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(RwB97XD) = -3377.89434088 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67384 LenP2D= 142100. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.000847404 -0.000008607 0.000232792 2 6 0.000023325 -0.000157012 0.000052619 3 6 -0.000134504 -0.000015420 -0.000431631 4 6 -0.000063433 -0.000020315 -0.000128690 5 6 -0.000182232 0.000026330 0.000115082 6 6 -0.000129853 -0.000011680 -0.000022782 7 6 -0.000089105 -0.000079930 0.000167834 8 6 -0.000155000 0.000098501 -0.000127765 9 6 0.000076142 -0.000011745 -0.000009018 10 6 -0.000057603 -0.000017791 0.000026000 11 6 0.000011296 0.000065538 0.000134877 12 6 -0.000039938 -0.000033592 -0.000085776 13 6 -0.000023325 0.000157012 -0.000052619 14 6 0.000134504 0.000015420 0.000431631 15 6 0.000089105 0.000079930 -0.000167834 16 26 -0.000847404 0.000008607 -0.000232792 17 6 0.000063433 0.000020315 0.000128690 18 6 0.000129853 0.000011680 0.000022782 19 6 0.000182232 -0.000026330 -0.000115082 20 6 0.000155000 -0.000098501 0.000127765 21 6 -0.000076142 0.000011745 0.000009018 22 6 0.000057603 0.000017791 -0.000026000 23 6 -0.000011296 -0.000065538 -0.000134877 24 6 0.000039938 0.000033592 0.000085776 25 1 0.000041137 -0.000048401 0.000078627 26 1 -0.000026669 0.000007596 0.000032335 27 1 0.000017254 -0.000036108 0.000035496 28 1 0.000014404 0.000033760 -0.000033545 29 1 0.000050140 -0.000011181 -0.000056516 30 1 0.000000108 0.000021710 -0.000016078 31 1 -0.000030506 -0.000036022 0.000003617 32 1 0.000042085 -0.000029109 0.000013998 33 1 -0.000021263 -0.000014254 0.000011881 34 1 -0.000032318 0.000031540 0.000009813 35 1 -0.000041137 0.000048401 -0.000078627 36 1 -0.000050140 0.000011181 0.000056516 37 1 0.000026669 -0.000007596 -0.000032335 38 1 -0.000014404 -0.000033760 0.000033545 39 1 -0.000017254 0.000036108 -0.000035496 40 1 -0.000000108 -0.000021710 0.000016078 41 1 0.000030506 0.000036022 -0.000003617 42 1 -0.000042085 0.000029109 -0.000013998 43 1 0.000021263 0.000014254 -0.000011881 44 1 0.000032318 -0.000031540 -0.000009813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847404 RMS 0.000138066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225616 RMS 0.000025783 Search for a local minimum. Step number 13 out of a maximum of 264 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 DE= -1.39D-05 DEPred=-1.08D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 4.8665D+00 1.2297D-01 Trust test= 1.29D+00 RLast= 4.10D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00408 0.00618 0.01081 0.01605 Eigenvalues --- 0.02034 0.02262 0.02304 0.02516 0.02600 Eigenvalues --- 0.02702 0.02705 0.03125 0.03250 0.03270 Eigenvalues --- 0.03282 0.03458 0.03494 0.03527 0.03536 Eigenvalues --- 0.03604 0.03606 0.03676 0.03684 0.03829 Eigenvalues --- 0.03842 0.03882 0.03885 0.03909 0.03910 Eigenvalues --- 0.03960 0.03969 0.03989 0.03997 0.04153 Eigenvalues --- 0.04174 0.04256 0.04274 0.04349 0.04364 Eigenvalues --- 0.04487 0.04493 0.04578 0.04667 0.04695 Eigenvalues --- 0.04711 0.04796 0.04853 0.05084 0.05100 Eigenvalues --- 0.05175 0.05219 0.05580 0.05699 0.05802 Eigenvalues --- 0.05842 0.05877 0.06337 0.06391 0.09429 Eigenvalues --- 0.09596 0.10190 0.10301 0.10407 0.11121 Eigenvalues --- 0.11708 0.11725 0.12393 0.12477 0.13712 Eigenvalues --- 0.13735 0.14014 0.14088 0.14957 0.15226 Eigenvalues --- 0.15917 0.16119 0.16527 0.16619 0.17905 Eigenvalues --- 0.18428 0.22764 0.23909 0.23930 0.24198 Eigenvalues --- 0.24357 0.24669 0.25431 0.26004 0.27035 Eigenvalues --- 0.27744 0.27995 0.29645 0.30655 0.32234 Eigenvalues --- 0.32287 0.33298 0.33523 0.36730 0.37189 Eigenvalues --- 0.37226 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37274 0.37947 0.40995 Eigenvalues --- 0.43729 0.44093 0.47219 0.47540 0.50742 Eigenvalues --- 0.65933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.07425749D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48321 -0.50485 -0.03101 0.08514 -0.03250 Iteration 1 RMS(Cart)= 0.00061826 RMS(Int)= 0.00001296 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001293 ClnCor: largest displacement from symmetrization is 1.47D-05 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98690 0.00003 0.00089 0.00025 0.00110 3.98800 R2 3.87360 0.00001 -0.00010 0.00052 0.00043 3.87403 R3 3.86931 0.00004 -0.00011 0.00044 0.00035 3.86966 R4 3.87216 0.00004 0.00015 0.00060 0.00075 3.87291 R5 3.98511 0.00007 0.00132 0.00075 0.00203 3.98713 R6 3.91265 0.00002 0.00031 -0.00050 -0.00019 3.91247 R7 3.92621 0.00003 -0.00038 -0.00001 -0.00038 3.92582 R8 3.90593 0.00003 0.00003 -0.00024 -0.00020 3.90573 R9 3.90447 0.00005 0.00043 0.00001 0.00044 3.90492 R10 3.90828 0.00003 -0.00009 0.00011 0.00002 3.90830 R11 2.76913 -0.00001 -0.00031 -0.00017 -0.00045 2.76868 R12 2.76878 0.00002 -0.00027 -0.00007 -0.00031 2.76847 R13 2.53679 0.00023 -0.00029 0.00038 0.00008 2.53688 R14 2.64782 -0.00005 0.00015 -0.00029 -0.00013 2.64769 R15 2.04577 0.00004 0.00001 0.00008 0.00009 2.04586 R16 2.67783 -0.00008 -0.00035 -0.00005 -0.00040 2.67743 R17 2.04378 0.00002 0.00014 -0.00006 0.00009 2.04387 R18 2.67730 0.00006 0.00000 0.00006 0.00007 2.67738 R19 2.03949 0.00004 0.00019 -0.00007 0.00013 2.03962 R20 2.64819 -0.00003 0.00008 -0.00023 -0.00014 2.64805 R21 2.04367 0.00002 0.00017 -0.00006 0.00010 2.04378 R22 2.04574 0.00003 0.00000 0.00006 0.00006 2.04580 R23 2.67762 0.00001 0.00039 -0.00005 0.00033 2.67795 R24 2.68975 -0.00004 0.00004 0.00006 0.00010 2.68985 R25 2.03563 0.00001 0.00000 0.00002 0.00002 2.03565 R26 2.67645 -0.00002 0.00022 -0.00002 0.00019 2.67664 R27 2.03611 0.00000 0.00011 -0.00008 0.00003 2.03614 R28 2.69144 0.00000 0.00004 0.00004 0.00008 2.69152 R29 2.03568 0.00002 0.00011 -0.00005 0.00006 2.03574 R30 2.66852 0.00004 0.00001 0.00011 0.00011 2.66863 R31 2.03507 0.00001 0.00004 0.00000 0.00004 2.03511 R32 2.03514 0.00004 0.00028 -0.00013 0.00015 2.03529 R33 2.76913 -0.00001 -0.00031 -0.00017 -0.00045 2.76868 R34 2.76878 0.00002 -0.00027 -0.00007 -0.00031 2.76847 R35 3.98690 0.00003 0.00089 0.00025 0.00110 3.98800 R36 2.64782 -0.00005 0.00015 -0.00029 -0.00013 2.64769 R37 2.04577 0.00004 0.00001 0.00008 0.00009 2.04586 R38 3.98511 0.00007 0.00132 0.00076 0.00203 3.98713 R39 2.64819 -0.00004 0.00008 -0.00023 -0.00014 2.64805 R40 2.04574 0.00003 0.00000 0.00006 0.00006 2.04580 R41 3.87360 0.00001 -0.00010 0.00052 0.00043 3.87403 R42 3.87216 0.00004 0.00015 0.00060 0.00075 3.87291 R43 3.86931 0.00004 -0.00011 0.00044 0.00035 3.86966 R44 3.91265 0.00002 0.00031 -0.00051 -0.00019 3.91247 R45 3.92621 0.00003 -0.00038 -0.00001 -0.00038 3.92582 R46 3.90593 0.00003 0.00003 -0.00024 -0.00020 3.90573 R47 3.90447 0.00005 0.00043 0.00001 0.00044 3.90492 R48 3.90828 0.00003 -0.00009 0.00011 0.00002 3.90830 R49 2.67783 -0.00008 -0.00035 -0.00005 -0.00040 2.67743 R50 2.04378 0.00002 0.00014 -0.00006 0.00009 2.04387 R51 2.67730 0.00006 0.00000 0.00006 0.00007 2.67738 R52 2.04367 0.00002 0.00017 -0.00006 0.00010 2.04378 R53 2.03949 0.00004 0.00019 -0.00007 0.00013 2.03962 R54 2.67762 0.00001 0.00039 -0.00005 0.00033 2.67795 R55 2.68975 -0.00004 0.00004 0.00006 0.00010 2.68985 R56 2.03563 0.00001 0.00000 0.00002 0.00002 2.03565 R57 2.67645 -0.00002 0.00022 -0.00002 0.00019 2.67664 R58 2.03611 0.00000 0.00011 -0.00008 0.00003 2.03614 R59 2.69144 0.00000 0.00004 0.00004 0.00008 2.69152 R60 2.03568 0.00002 0.00011 -0.00005 0.00006 2.03574 R61 2.66852 0.00004 0.00001 0.00010 0.00011 2.66863 R62 2.03507 0.00001 0.00004 0.00000 0.00004 2.03511 R63 2.03514 0.00004 0.00028 -0.00013 0.00015 2.03529 A1 1.25233 -0.00004 -0.00014 -0.00022 -0.00037 1.25196 A2 1.45728 -0.00004 -0.00035 -0.00039 -0.00075 1.45653 A3 1.18359 -0.00004 -0.00037 -0.00039 -0.00079 1.18280 A4 2.89580 -0.00002 -0.00022 -0.00026 -0.00049 2.89532 A5 2.51455 0.00003 0.00035 0.00058 0.00094 2.51549 A6 1.90309 0.00004 0.00024 0.00038 0.00063 1.90372 A7 1.75794 0.00002 0.00010 -0.00001 0.00009 1.75803 A8 2.19402 0.00000 -0.00023 -0.00035 -0.00058 2.19344 A9 1.26601 -0.00002 -0.00018 -0.00028 -0.00046 1.26555 A10 1.45724 -0.00004 -0.00028 -0.00047 -0.00075 1.45649 A11 2.68488 0.00004 0.00038 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-0.00030 -0.00019 2.98467 D177 1.15222 -0.00002 -0.00044 -0.00031 -0.00075 1.15147 D178 1.25645 -0.00002 -0.00014 -0.00049 -0.00062 1.25583 D179 1.88240 -0.00001 -0.00022 -0.00052 -0.00072 1.88169 D180 -2.48531 -0.00001 -0.00056 -0.00040 -0.00094 -2.48626 D181 -3.13846 0.00000 -0.00053 -0.00034 -0.00086 -3.13932 D182 2.45062 0.00001 -0.00053 -0.00035 -0.00086 2.44976 D183 0.39196 -0.00003 -0.00079 -0.00066 -0.00145 0.39051 D184 0.79134 0.00000 -0.00047 -0.00057 -0.00104 0.79030 D185 -1.04131 -0.00003 -0.00101 -0.00058 -0.00159 -1.04290 D186 -0.93708 -0.00003 -0.00071 -0.00076 -0.00146 -0.93854 D187 -0.31112 -0.00002 -0.00078 -0.00079 -0.00156 -0.31268 D188 0.37298 0.00001 -0.00030 0.00001 -0.00030 0.37268 D189 -2.94047 0.00001 -0.00020 0.00004 -0.00018 -2.94065 D190 -2.97872 0.00001 0.00018 -0.00002 0.00017 -2.97855 D191 -0.00898 0.00001 0.00028 0.00000 0.00029 -0.00869 D192 3.10633 -0.00001 -0.00037 -0.00034 -0.00072 3.10561 D193 -2.50058 -0.00002 -0.00044 -0.00043 -0.00087 -2.50146 D194 -0.96352 0.00000 -0.00056 -0.00105 -0.00161 -0.96513 D195 -0.47946 -0.00001 -0.00045 -0.00053 -0.00097 -0.48043 D196 0.23191 -0.00002 -0.00032 -0.00050 -0.00082 0.23109 D197 0.92140 -0.00001 -0.00027 -0.00021 -0.00048 0.92093 D198 2.70199 -0.00003 -0.00069 -0.00108 -0.00177 2.70022 D199 -3.10639 0.00002 0.00036 0.00032 0.00069 -3.10570 D200 2.50096 0.00003 0.00032 0.00039 0.00071 2.50167 D201 -0.16732 -0.00001 -0.00006 -0.00025 -0.00030 -0.16763 D202 0.53276 0.00000 0.00015 -0.00018 -0.00003 0.53273 D203 0.98825 0.00001 0.00046 0.00033 0.00079 0.98904 D204 -1.31368 -0.00002 -0.00024 -0.00063 -0.00087 -1.31455 D205 -0.86980 -0.00001 -0.00012 -0.00030 -0.00042 -0.87023 D206 2.51400 0.00001 0.00003 0.00007 0.00011 2.51411 D207 -2.51360 -0.00002 -0.00031 -0.00024 -0.00056 -2.51415 D208 -0.69357 -0.00002 -0.00043 -0.00064 -0.00107 -0.69464 D209 0.03341 -0.00002 -0.00032 -0.00049 -0.00080 0.03261 D210 0.75082 -0.00001 -0.00016 -0.00025 -0.00042 0.75040 D211 1.30230 0.00003 0.00005 0.00058 0.00062 1.30292 D212 -1.25790 -0.00005 -0.00080 -0.00113 -0.00193 -1.25984 D213 2.16509 -0.00008 -0.00163 -0.00249 -0.00414 2.16095 D214 0.70174 0.00000 -0.00007 -0.00026 -0.00032 0.70142 D215 -1.41604 0.00000 0.00010 0.00043 0.00053 -1.41551 D216 -0.01276 0.00001 0.00001 -0.00009 -0.00007 -0.01283 D217 -0.71624 0.00000 -0.00001 0.00007 0.00006 -0.71618 D218 -2.76234 0.00002 -0.00003 0.00003 0.00000 -2.76234 D219 2.75556 0.00002 0.00000 0.00003 0.00004 2.75560 D220 -1.42553 0.00001 0.00000 -0.00039 -0.00040 -1.42593 D221 1.50194 -0.00002 -0.00020 -0.00027 -0.00046 1.50148 D222 -0.71507 0.00000 -0.00001 -0.00020 -0.00021 -0.71528 D223 0.77498 0.00000 -0.00008 -0.00017 -0.00025 0.77473 D224 0.03269 -0.00002 -0.00009 -0.00023 -0.00033 0.03236 D225 -2.76204 0.00001 0.00002 0.00006 0.00008 -2.76196 D226 2.76271 0.00001 0.00008 0.00004 0.00013 2.76283 D227 -0.63275 -0.00001 -0.00028 -0.00054 -0.00083 -0.63357 D228 -1.96502 0.00001 0.00025 -0.00032 -0.00006 -1.96508 D229 0.08230 -0.00002 -0.00030 -0.00063 -0.00092 0.08137 D230 1.47979 -0.00002 -0.00047 -0.00069 -0.00116 1.47864 D231 0.77137 -0.00004 -0.00030 -0.00057 -0.00087 0.77050 D232 2.76305 0.00002 0.00006 -0.00009 -0.00003 2.76302 D233 -2.75638 0.00000 0.00002 -0.00006 -0.00003 -2.75642 D234 0.24148 -0.00002 -0.00024 -0.00049 -0.00074 0.24074 D235 -0.98760 0.00002 0.00014 -0.00001 0.00014 -0.98745 D236 0.85137 -0.00002 -0.00021 -0.00062 -0.00083 0.85054 D237 -1.49429 0.00003 0.00045 0.00052 0.00097 -1.49332 D238 1.37272 -0.00005 -0.00032 -0.00106 -0.00137 1.37134 D239 -2.76179 0.00001 0.00022 0.00018 0.00040 -2.76139 D240 2.76329 0.00001 0.00009 0.00016 0.00025 2.76354 D241 1.05525 -0.00004 -0.00057 -0.00074 -0.00132 1.05393 D242 -0.16442 -0.00001 -0.00013 -0.00033 -0.00046 -0.16487 D243 -0.79111 0.00001 0.00006 -0.00005 0.00001 -0.79110 D244 -1.32574 0.00002 0.00032 0.00051 0.00083 -1.32491 D245 -2.76223 -0.00001 -0.00009 -0.00010 -0.00019 -2.76242 D246 2.76223 0.00000 -0.00015 -0.00011 -0.00026 2.76197 D247 -0.03688 -0.00001 -0.00014 0.00034 0.00021 -0.03666 D248 -3.06061 0.00000 -0.00018 -0.00007 -0.00024 -3.06086 D249 2.93221 0.00000 0.00043 0.00052 0.00095 2.93316 D250 -0.09153 0.00000 0.00039 0.00010 0.00050 -0.09103 D251 0.03675 0.00002 0.00012 -0.00011 0.00000 0.03675 D252 3.06051 0.00001 0.00014 0.00029 0.00043 3.06094 D253 -2.93482 0.00002 0.00008 -0.00011 -0.00004 -2.93486 D254 0.08894 0.00001 0.00009 0.00030 0.00039 0.08933 D255 -0.01110 0.00002 0.00056 -0.00056 0.00000 -0.01110 D256 -3.12105 0.00002 0.00081 -0.00005 0.00076 -3.12028 D257 3.11948 0.00001 -0.00002 -0.00012 -0.00013 3.11934 D258 0.00953 0.00001 0.00024 0.00040 0.00063 0.01017 D259 0.00754 -0.00002 -0.00069 0.00047 -0.00021 0.00733 D260 3.11260 -0.00001 -0.00048 0.00024 -0.00024 3.11236 D261 -3.12306 -0.00001 -0.00011 0.00003 -0.00008 -3.12314 D262 -0.01800 0.00000 0.00010 -0.00021 -0.00011 -0.01811 D263 0.01043 0.00000 -0.00022 0.00044 0.00022 0.01064 D264 -3.11616 -0.00001 -0.00018 0.00003 -0.00016 -3.11632 D265 3.12037 -0.00001 -0.00047 -0.00007 -0.00055 3.11983 D266 -0.00621 -0.00002 -0.00044 -0.00049 -0.00092 -0.00713 D267 -0.00576 -0.00001 -0.00020 -0.00015 -0.00035 -0.00610 D268 -3.11556 0.00001 0.00038 0.00004 0.00042 -3.11515 D269 3.12087 0.00000 -0.00024 0.00027 0.00002 3.12089 D270 0.01106 0.00002 0.00034 0.00045 0.00079 0.01185 D271 -0.00110 0.00002 0.00055 -0.00020 0.00035 -0.00076 D272 -3.10626 0.00001 0.00034 0.00003 0.00036 -3.10589 D273 3.10880 0.00000 -0.00003 -0.00038 -0.00040 3.10840 D274 0.00365 -0.00001 -0.00024 -0.00015 -0.00039 0.00326 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003931 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-2.495004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136499 -0.400722 -0.002939 2 6 0 0.586098 -0.327152 0.003011 3 6 0 1.404272 -0.623836 1.181635 4 6 0 2.223410 -1.759461 1.231075 5 6 0 2.630102 -2.384636 0.026424 6 6 0 2.217311 -1.793194 -1.193060 7 6 0 1.398154 -0.656484 -1.171026 8 6 0 4.712144 0.310936 -1.141970 9 6 0 5.208728 -0.264851 0.053885 10 6 0 4.638321 0.432550 1.146817 11 6 0 3.795149 1.454693 0.624431 12 6 0 3.841885 1.379242 -0.784955 13 6 0 -0.586098 0.327152 -0.003011 14 6 0 -1.404272 0.623836 -1.181635 15 6 0 -1.398154 0.656484 1.171026 16 26 0 -3.136499 0.400722 0.002939 17 6 0 -2.223410 1.759461 -1.231075 18 6 0 -2.217311 1.793194 1.193060 19 6 0 -2.630102 2.384636 -0.026424 20 6 0 -4.712144 -0.310936 1.141970 21 6 0 -5.208728 0.264851 -0.053885 22 6 0 -4.638321 -0.432550 -1.146817 23 6 0 -3.795149 -1.454693 -0.624431 24 6 0 -3.841885 -1.379242 0.784955 25 1 0 1.237798 -0.077130 2.101128 26 1 0 2.675988 -2.065483 2.164515 27 1 0 3.319873 -3.214725 0.036246 28 1 0 2.663894 -2.126027 -2.120136 29 1 0 1.225450 -0.137071 -2.105042 30 1 0 4.942740 -0.009347 -2.144290 31 1 0 5.877580 -1.106964 0.120540 32 1 0 4.800885 0.219303 2.190179 33 1 0 3.200274 2.143520 1.200129 34 1 0 3.286209 1.999258 -1.468181 35 1 0 -1.237798 0.077130 -2.101128 36 1 0 -1.225450 0.137071 2.105042 37 1 0 -2.675988 2.065483 -2.164515 38 1 0 -2.663894 2.126027 2.120136 39 1 0 -3.319873 3.214725 -0.036246 40 1 0 -4.942740 0.009347 2.144290 41 1 0 -5.877580 1.106964 -0.120540 42 1 0 -4.800885 -0.219303 -2.190179 43 1 0 -3.200274 -2.143520 -1.200129 44 1 0 -3.286209 -1.999258 1.468181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.551468 0.000000 3 C 2.110356 1.465123 0.000000 4 C 2.050047 2.498087 1.401098 0.000000 5 C 2.047734 2.900300 2.436716 1.416836 0.000000 6 C 2.049456 2.498143 2.769044 2.424377 1.416807 7 C 2.109901 1.465011 2.352895 2.769060 2.436819 8 C 2.070388 4.329248 4.149091 4.013936 3.600855 9 C 2.077456 4.623329 3.984291 3.540022 3.338196 10 C 2.066822 4.278546 3.402387 3.262485 3.636587 11 C 2.066393 3.722787 3.216683 3.628935 4.056525 12 C 2.068186 3.759365 3.717762 4.066362 4.036525 13 C 3.793089 1.342458 2.503864 3.710830 4.206971 14 C 4.801837 2.503864 3.876809 4.966019 5.175566 15 C 4.801974 2.503809 3.081059 4.353863 5.175458 16 Fe 6.323989 3.793089 4.801837 5.907904 6.404096 17 C 5.907904 3.710830 4.966019 6.182168 6.504723 18 C 5.908211 3.710955 4.354082 5.687073 6.504822 19 C 6.404096 4.206971 5.175566 6.504723 7.100597 20 C 7.932217 5.419304 6.124543 7.085765 7.710593 21 C 8.371881 5.825265 6.785871 7.809329 8.274870 22 C 7.858581 5.350493 6.478520 7.382304 7.616896 23 C 7.038810 4.567314 5.566523 6.305461 6.524741 24 C 7.090566 4.617940 5.315088 6.093554 6.593391 25 H 2.852520 2.211181 1.082621 2.135102 3.401101 26 H 2.771526 3.472972 2.159088 1.081567 2.162266 27 H 2.820244 3.976519 3.419671 2.178909 1.079319 28 H 2.771743 3.472886 3.839911 3.399854 2.162346 29 H 2.853149 2.211061 3.327336 3.841582 3.401139 30 H 2.828616 4.867466 4.894908 4.674478 3.962612 31 H 2.833293 5.349925 4.622750 3.874532 3.491048 32 H 2.822123 4.779827 3.642118 3.388033 4.021770 33 H 2.815068 3.790941 3.299125 4.023491 4.712417 34 H 2.815893 3.855799 4.176581 4.747999 4.677910 35 H 4.874958 2.813795 4.271817 5.143598 5.054445 36 H 4.874361 2.813494 2.889135 4.031784 5.054200 37 H 6.673798 4.589562 5.922641 7.082678 7.263495 38 H 6.673564 4.589418 4.999250 6.306598 7.263339 39 H 7.399818 5.272860 6.207683 7.554907 8.170616 40 H 8.369758 5.938549 6.450751 7.437496 8.219759 41 H 9.140052 6.622015 7.597150 8.698809 9.197473 42 H 8.235229 5.817327 7.073666 7.963528 8.051184 43 H 6.680217 4.368449 5.402229 5.956056 5.962872 44 H 6.780168 4.465134 4.896376 5.519929 6.101631 6 7 8 9 10 6 C 0.000000 7 C 1.401289 0.000000 8 C 3.264071 3.452430 0.000000 9 C 3.583193 4.021722 1.417108 0.000000 10 C 4.036118 4.130021 2.293205 1.416416 0.000000 11 C 4.042476 3.664194 2.295481 2.297947 1.424291 12 C 3.587498 3.203912 1.423407 2.296726 2.293966 13 C 3.710955 2.503809 5.419304 5.825265 5.350493 14 C 4.354082 3.081059 6.124543 6.785871 6.478520 15 C 4.966026 3.876652 6.542560 6.763708 6.040677 16 Fe 5.908211 4.801974 7.932217 8.371881 7.858581 17 C 5.687073 4.353863 7.085765 7.809329 7.382304 18 C 6.182363 4.966026 7.461019 7.789693 6.989505 19 C 6.504822 5.175458 7.710593 8.274870 7.616896 20 C 7.461019 6.542560 9.717011 9.980468 9.379978 21 C 7.789693 6.763708 9.980468 10.431470 9.921400 22 C 6.989505 6.040677 9.379978 9.921400 9.595064 23 C 6.048768 5.282641 8.703983 9.107449 8.821702 24 C 6.387313 5.639704 8.929791 9.148220 8.679139 25 H 3.841353 3.326914 4.768580 4.471546 3.568479 26 H 3.399681 3.839788 4.552598 3.756569 3.335661 27 H 2.178896 3.419810 3.969495 3.502833 4.034141 28 H 1.081520 2.159274 3.330304 3.829689 4.595396 29 H 2.135004 1.082591 3.644894 4.532527 4.748342 30 H 3.393363 3.732307 1.077219 2.228902 3.334566 31 H 3.948927 4.683623 2.227692 1.077479 2.226906 32 H 4.708641 4.862435 3.334590 2.228114 1.077267 33 H 4.710762 4.087791 3.336097 3.338864 2.235675 34 H 3.949800 3.272005 2.233861 3.337507 3.334816 35 H 4.032428 2.889901 6.031290 6.805786 6.723411 36 H 5.143540 4.271493 6.769663 6.765163 5.948892 37 H 6.306940 4.999476 7.662149 8.515897 8.193321 38 H 7.082635 5.922360 8.266911 8.483151 7.558939 39 H 7.554990 6.207558 8.612080 9.211548 8.513107 40 H 8.102678 7.186208 10.203296 10.368089 9.642136 41 H 8.665360 7.559734 10.668609 11.172221 10.613445 42 H 7.261298 6.297451 9.585281 10.258179 10.032899 43 H 5.428905 4.832977 8.284570 8.707081 8.578337 44 H 6.116649 5.541815 8.724880 8.784779 8.295489 11 12 13 14 15 11 C 0.000000 12 C 1.412178 0.000000 13 C 4.567314 4.617940 0.000000 14 C 5.566523 5.315088 1.465123 0.000000 15 C 5.282641 5.639704 1.465011 2.352895 0.000000 16 Fe 7.038810 7.090566 2.551468 2.110356 2.109901 17 C 6.305461 6.093554 2.498087 1.401098 2.769060 18 C 6.048768 6.387313 2.498143 2.769044 1.401289 19 C 6.524741 6.593391 2.900300 2.436716 2.436819 20 C 8.703983 8.929791 4.329248 4.149091 3.452430 21 C 9.107449 9.148220 4.623329 3.984291 4.021722 22 C 8.821702 8.679139 4.278546 3.402387 4.130021 23 C 8.224160 8.147469 3.722787 3.216683 3.664194 24 C 8.147469 8.313494 3.759365 3.717762 3.203912 25 H 3.326734 4.151116 2.813795 4.271817 2.889901 26 H 4.002002 4.682395 4.589562 5.922641 4.999476 27 H 4.730255 4.695892 5.272860 6.207683 6.207558 28 H 4.651230 3.931575 4.589418 4.999250 5.922360 29 H 4.072726 3.299632 2.813494 2.889135 4.271493 30 H 3.335595 2.233350 5.938549 6.450751 7.186208 31 H 3.339538 3.338442 6.622015 7.597150 7.559734 32 H 2.233665 3.334151 5.817327 7.073666 6.297451 33 H 1.076934 2.221789 4.368449 5.402229 4.832977 34 H 2.221396 1.077030 4.465134 4.896376 5.541815 35 H 5.887012 5.406570 2.211181 1.082621 3.326914 36 H 5.397661 5.964307 2.211061 3.327336 1.082591 37 H 7.072969 6.697521 3.472972 2.159088 3.839788 38 H 6.663862 7.163966 3.472886 3.839911 2.159274 39 H 7.359195 7.431040 3.976519 3.419671 3.419810 40 H 8.986084 9.360915 4.867466 4.894908 3.732307 41 H 9.707604 9.745952 5.349925 4.622750 4.683623 42 H 9.198700 8.900982 4.779827 3.642118 4.862435 43 H 8.075401 7.885064 3.790941 3.299125 4.087791 44 H 7.923845 8.203695 3.855799 4.176581 3.272005 16 17 18 19 20 16 Fe 0.000000 17 C 2.050047 0.000000 18 C 2.049456 2.424377 0.000000 19 C 2.047734 1.416836 1.416807 0.000000 20 C 2.070388 4.013936 3.264071 3.600855 0.000000 21 C 2.077456 3.540022 3.583193 3.338196 1.417108 22 C 2.066822 3.262485 4.036118 3.636587 2.293205 23 C 2.066393 3.628935 4.042476 4.056525 2.295481 24 C 2.068186 4.066362 3.587498 4.036525 1.423407 25 H 4.874958 5.143598 4.032428 5.054445 6.031290 26 H 6.673798 7.082678 6.306940 7.263495 7.662149 27 H 7.399818 7.554907 7.554990 8.170616 8.612080 28 H 6.673564 6.306598 7.082635 7.263339 8.266911 29 H 4.874361 4.031784 5.143540 5.054200 6.769663 30 H 8.369758 7.437496 8.102678 8.219759 10.203296 31 H 9.140052 8.698809 8.665360 9.197473 10.668609 32 H 8.235229 7.963528 7.261298 8.051184 9.585281 33 H 6.680217 5.956056 5.428905 5.962872 8.284570 34 H 6.780168 5.519929 6.116649 6.101631 8.724880 35 H 2.852520 2.135102 3.841353 3.401101 4.768580 36 H 2.853149 3.841582 2.135004 3.401139 3.644894 37 H 2.771526 1.081567 3.399681 2.162266 4.552598 38 H 2.771743 3.399854 1.081520 2.162346 3.330304 39 H 2.820244 2.178909 2.178896 1.079319 3.969495 40 H 2.828616 4.674478 3.393363 3.962612 1.077219 41 H 2.833293 3.874532 3.948927 3.491048 2.227692 42 H 2.822123 3.388033 4.708641 4.021770 3.334590 43 H 2.815068 4.023491 4.710762 4.712417 3.336097 44 H 2.815893 4.747999 3.949800 4.677910 2.233861 21 22 23 24 25 21 C 0.000000 22 C 1.416416 0.000000 23 C 2.297947 1.424291 0.000000 24 C 2.296726 2.293966 1.412178 0.000000 25 H 6.805786 6.723411 5.887012 5.406570 0.000000 26 H 8.515897 8.193321 7.072969 6.697521 2.454783 27 H 9.211548 8.513107 7.359195 7.431040 4.294564 28 H 8.483151 7.558939 6.663862 7.163966 4.904161 29 H 6.765163 5.948892 5.397661 5.964307 4.206616 30 H 10.368089 9.642136 8.986084 9.360915 5.635136 31 H 11.172221 10.613445 9.707604 9.745952 5.148870 32 H 10.258179 10.032899 9.198700 8.900982 3.576505 33 H 8.707081 8.578337 8.075401 7.885064 3.097482 34 H 8.784779 8.295489 7.923845 8.203695 4.609483 35 H 4.471546 3.568479 3.326734 4.151116 4.879685 36 H 4.532527 4.748342 4.072726 3.299632 2.472547 37 H 3.756569 3.335661 4.002002 4.682395 6.172862 38 H 3.829689 4.595396 4.651230 3.931575 4.480788 39 H 3.502833 4.034141 4.730255 4.695892 6.014735 40 H 2.228902 3.334566 3.335595 2.233350 6.181294 41 H 1.077479 2.226906 3.339538 3.338442 7.547615 42 H 2.228114 1.077267 2.233665 3.334151 7.409536 43 H 3.338864 2.235675 1.076934 2.221789 5.904638 44 H 3.337507 3.334816 2.221396 1.077030 4.955990 26 27 28 29 30 26 H 0.000000 27 H 2.502973 0.000000 28 H 4.285096 2.503109 0.000000 29 H 4.904279 4.294610 2.454647 0.000000 30 H 5.285041 4.202722 3.110315 3.719691 0.000000 31 H 3.917497 3.315362 4.048073 5.247497 2.684798 32 H 3.120272 4.315712 5.352207 5.599970 4.342813 33 H 4.349785 5.484498 5.435154 4.474951 4.342368 34 H 5.485524 5.426790 4.222593 3.035823 2.689928 35 H 6.172862 6.014735 4.480788 2.472547 6.181294 36 H 4.480625 6.014517 6.172580 4.879229 7.491651 37 H 8.028015 8.286996 6.788598 4.480625 7.896224 38 H 6.788598 8.286839 8.027776 6.172580 8.978086 39 H 8.286996 9.242798 8.286839 6.014517 9.116429 40 H 7.896224 9.116429 8.978086 7.491651 10.775667 41 H 9.404755 10.163401 9.349192 7.479231 11.064404 42 H 8.847337 8.937351 7.704766 6.027497 9.745995 43 H 6.771807 6.722233 5.935923 4.942847 8.470821 44 H 6.003087 6.867905 6.949519 6.049027 9.204634 31 32 33 34 35 31 H 0.000000 32 H 2.683591 0.000000 33 H 4.347312 2.691610 0.000000 34 H 4.346016 4.341208 2.673589 0.000000 35 H 7.547615 7.409536 5.904638 4.955990 0.000000 36 H 7.479231 6.027497 4.942847 6.049027 4.206616 37 H 9.404755 8.847337 6.771807 6.003087 2.454783 38 H 9.349192 7.704766 5.935923 6.949519 4.904161 39 H 10.163401 8.937351 6.722233 6.867905 4.294564 40 H 11.064404 9.745995 8.470821 9.204634 5.635136 41 H 11.964254 10.961614 9.231795 9.305232 5.148870 42 H 10.961614 10.562854 9.005313 8.416910 3.576505 43 H 9.231795 9.005313 8.068889 7.701228 3.097482 44 H 9.305232 8.416910 7.701228 8.234502 4.609483 36 37 38 39 40 36 H 0.000000 37 H 4.904279 0.000000 38 H 2.454647 4.285096 0.000000 39 H 4.294610 2.502973 2.503109 0.000000 40 H 3.719691 5.285041 3.110315 4.202722 0.000000 41 H 5.247497 3.917497 4.048073 3.315362 2.684798 42 H 5.599970 3.120272 5.352207 4.315712 4.342813 43 H 4.474951 4.349785 5.435154 5.484498 4.342368 44 H 3.035823 5.485524 4.222593 5.426790 2.689928 41 42 43 44 41 H 0.000000 42 H 2.683591 0.000000 43 H 4.347312 2.691610 0.000000 44 H 4.346016 4.341208 2.673589 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136499 -0.400722 -0.002939 2 6 0 0.586098 -0.327152 0.003011 3 6 0 1.404272 -0.623836 1.181635 4 6 0 2.223410 -1.759461 1.231075 5 6 0 2.630102 -2.384636 0.026424 6 6 0 2.217311 -1.793194 -1.193060 7 6 0 1.398154 -0.656484 -1.171026 8 6 0 4.712144 0.310936 -1.141970 9 6 0 5.208728 -0.264851 0.053885 10 6 0 4.638321 0.432550 1.146817 11 6 0 3.795149 1.454693 0.624431 12 6 0 3.841885 1.379242 -0.784955 13 6 0 -0.586098 0.327152 -0.003011 14 6 0 -1.404272 0.623836 -1.181635 15 6 0 -1.398154 0.656484 1.171026 16 26 0 -3.136499 0.400722 0.002939 17 6 0 -2.223410 1.759461 -1.231075 18 6 0 -2.217311 1.793194 1.193060 19 6 0 -2.630102 2.384636 -0.026424 20 6 0 -4.712144 -0.310936 1.141970 21 6 0 -5.208728 0.264851 -0.053885 22 6 0 -4.638321 -0.432550 -1.146817 23 6 0 -3.795149 -1.454693 -0.624431 24 6 0 -3.841885 -1.379242 0.784955 25 1 0 1.237798 -0.077130 2.101128 26 1 0 2.675988 -2.065483 2.164515 27 1 0 3.319873 -3.214725 0.036246 28 1 0 2.663894 -2.126027 -2.120136 29 1 0 1.225450 -0.137071 -2.105042 30 1 0 4.942740 -0.009347 -2.144290 31 1 0 5.877580 -1.106964 0.120540 32 1 0 4.800885 0.219303 2.190179 33 1 0 3.200274 2.143520 1.200129 34 1 0 3.286209 1.999258 -1.468181 35 1 0 -1.237798 0.077130 -2.101128 36 1 0 -1.225450 0.137071 2.105042 37 1 0 -2.675988 2.065483 -2.164515 38 1 0 -2.663894 2.126027 2.120136 39 1 0 -3.319873 3.214725 -0.036246 40 1 0 -4.942740 0.009347 2.144290 41 1 0 -5.877580 1.106964 -0.120540 42 1 0 -4.800885 -0.219303 -2.190179 43 1 0 -3.200274 -2.143520 -1.200129 44 1 0 -3.286209 -1.999258 1.468181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6631299 0.1105038 0.1061182 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2959.2232144743 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2959.1778615543 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67376 LenP2D= 142088. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.31D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000011 -0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(RwB97XD) = -3377.89434528 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67376 LenP2D= 142088. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.000532092 0.000007566 0.000200567 2 6 -0.000069124 -0.000076598 0.000022707 3 6 -0.000023528 -0.000003725 -0.000221142 4 6 -0.000064738 -0.000024263 0.000012963 5 6 -0.000094063 -0.000047575 0.000013087 6 6 -0.000049655 -0.000023245 -0.000059176 7 6 0.000079609 -0.000092397 0.000061570 8 6 -0.000136593 0.000054829 -0.000006626 9 6 0.000002084 0.000022349 -0.000059490 10 6 -0.000025980 -0.000003569 -0.000019522 11 6 -0.000023845 -0.000017529 0.000078479 12 6 -0.000024921 -0.000026572 -0.000063680 13 6 0.000069124 0.000076598 -0.000022707 14 6 0.000023528 0.000003725 0.000221142 15 6 -0.000079609 0.000092397 -0.000061570 16 26 -0.000532092 -0.000007566 -0.000200567 17 6 0.000064738 0.000024263 -0.000012963 18 6 0.000049655 0.000023245 0.000059176 19 6 0.000094063 0.000047575 -0.000013087 20 6 0.000136593 -0.000054829 0.000006626 21 6 -0.000002084 -0.000022349 0.000059490 22 6 0.000025980 0.000003569 0.000019522 23 6 0.000023845 0.000017529 -0.000078479 24 6 0.000024921 0.000026572 0.000063680 25 1 -0.000004631 -0.000003157 0.000017652 26 1 -0.000000667 0.000008182 -0.000016056 27 1 -0.000022141 -0.000003114 0.000005555 28 1 0.000012726 0.000013281 0.000016261 29 1 0.000001503 0.000019915 -0.000008728 30 1 0.000000577 0.000021527 -0.000005683 31 1 -0.000011105 -0.000004607 -0.000009173 32 1 0.000032170 -0.000025355 -0.000010667 33 1 0.000003046 -0.000026725 0.000023663 34 1 0.000005898 -0.000002418 0.000036367 35 1 0.000004631 0.000003157 -0.000017652 36 1 -0.000001503 -0.000019915 0.000008728 37 1 0.000000667 -0.000008182 0.000016056 38 1 -0.000012726 -0.000013281 -0.000016261 39 1 0.000022141 0.000003114 -0.000005555 40 1 -0.000000577 -0.000021527 0.000005683 41 1 0.000011105 0.000004607 0.000009173 42 1 -0.000032170 0.000025355 0.000010667 43 1 -0.000003046 0.000026725 -0.000023663 44 1 -0.000005898 0.000002418 -0.000036367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532092 RMS 0.000084577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181955 RMS 0.000019381 Search for a local minimum. Step number 14 out of a maximum of 264 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 DE= -4.41D-06 DEPred=-2.50D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 4.8665D+00 4.9792D-02 Trust test= 1.77D+00 RLast= 1.66D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00408 0.00615 0.00788 0.01530 Eigenvalues --- 0.01605 0.02260 0.02299 0.02461 0.02514 Eigenvalues --- 0.02624 0.02706 0.03150 0.03250 0.03255 Eigenvalues --- 0.03282 0.03373 0.03494 0.03532 0.03536 Eigenvalues --- 0.03604 0.03613 0.03662 0.03683 0.03843 Eigenvalues --- 0.03844 0.03883 0.03902 0.03909 0.03952 Eigenvalues --- 0.03969 0.03985 0.03998 0.04030 0.04154 Eigenvalues --- 0.04184 0.04257 0.04326 0.04349 0.04378 Eigenvalues --- 0.04436 0.04487 0.04579 0.04667 0.04695 Eigenvalues --- 0.04712 0.04795 0.04854 0.05086 0.05098 Eigenvalues --- 0.05153 0.05220 0.05550 0.05580 0.05751 Eigenvalues --- 0.05843 0.05881 0.06384 0.06388 0.09367 Eigenvalues --- 0.09601 0.10159 0.10303 0.10797 0.11121 Eigenvalues --- 0.11711 0.11728 0.12390 0.12474 0.13723 Eigenvalues --- 0.13759 0.13915 0.14087 0.15192 0.15225 Eigenvalues --- 0.15631 0.16117 0.16309 0.16519 0.17686 Eigenvalues --- 0.18426 0.22763 0.23897 0.23934 0.24040 Eigenvalues --- 0.24361 0.25130 0.25413 0.26000 0.27333 Eigenvalues --- 0.27744 0.28011 0.29649 0.30506 0.32234 Eigenvalues --- 0.32429 0.33337 0.33528 0.36732 0.37195 Eigenvalues --- 0.37222 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37235 0.37294 0.38043 0.41719 Eigenvalues --- 0.43727 0.44512 0.47221 0.47916 0.50746 Eigenvalues --- 0.64603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.46141673D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28168 -1.41196 0.09740 0.03852 -0.00564 Iteration 1 RMS(Cart)= 0.00108884 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 ClnCor: largest displacement from symmetrization is 1.14D-05 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98800 0.00002 0.00108 0.00014 0.00122 3.98921 R2 3.87403 0.00002 0.00051 0.00019 0.00071 3.87473 R3 3.86966 0.00005 0.00052 0.00045 0.00097 3.87063 R4 3.87291 0.00003 0.00086 0.00034 0.00120 3.87411 R5 3.98713 0.00002 0.00210 0.00016 0.00226 3.98940 R6 3.91247 -0.00002 -0.00031 -0.00024 -0.00056 3.91191 R7 3.92582 0.00000 -0.00037 -0.00015 -0.00052 3.92530 R8 3.90573 0.00000 -0.00023 -0.00001 -0.00024 3.90549 R9 3.90492 -0.00001 0.00047 -0.00038 0.00009 3.90500 R10 3.90830 -0.00001 -0.00002 -0.00014 -0.00016 3.90815 R11 2.76868 0.00003 -0.00044 0.00012 -0.00032 2.76836 R12 2.76847 0.00005 -0.00026 0.00006 -0.00021 2.76826 R13 2.53688 0.00018 0.00032 -0.00006 0.00026 2.53714 R14 2.64769 0.00000 -0.00017 0.00023 0.00006 2.64775 R15 2.04586 0.00002 0.00013 -0.00001 0.00012 2.04598 R16 2.67743 -0.00001 -0.00044 0.00007 -0.00037 2.67706 R17 2.04387 -0.00001 0.00007 -0.00005 0.00002 2.04388 R18 2.67738 0.00001 0.00012 -0.00007 0.00004 2.67742 R19 2.03962 -0.00001 0.00011 -0.00006 0.00005 2.03967 R20 2.64805 -0.00001 -0.00018 -0.00001 -0.00019 2.64786 R21 2.04378 -0.00002 0.00008 -0.00006 0.00002 2.04379 R22 2.04580 0.00001 0.00009 0.00001 0.00010 2.04590 R23 2.67795 -0.00004 0.00035 -0.00014 0.00022 2.67816 R24 2.68985 -0.00006 -0.00005 0.00001 -0.00004 2.68981 R25 2.03565 0.00000 0.00002 0.00000 0.00002 2.03567 R26 2.67664 -0.00001 0.00017 -0.00003 0.00015 2.67678 R27 2.03614 -0.00001 0.00000 0.00001 0.00001 2.03615 R28 2.69152 -0.00002 0.00004 -0.00002 0.00002 2.69154 R29 2.03574 -0.00001 0.00005 -0.00002 0.00003 2.03577 R30 2.66863 0.00002 0.00018 0.00000 0.00018 2.66881 R31 2.03511 0.00000 0.00004 -0.00002 0.00002 2.03513 R32 2.03529 -0.00002 0.00010 -0.00004 0.00006 2.03535 R33 2.76868 0.00003 -0.00044 0.00012 -0.00032 2.76836 R34 2.76847 0.00005 -0.00026 0.00006 -0.00021 2.76826 R35 3.98800 0.00003 0.00108 0.00014 0.00122 3.98921 R36 2.64769 0.00000 -0.00017 0.00023 0.00006 2.64775 R37 2.04586 0.00002 0.00013 -0.00001 0.00012 2.04598 R38 3.98713 0.00002 0.00210 0.00016 0.00226 3.98940 R39 2.64805 -0.00001 -0.00018 -0.00001 -0.00019 2.64786 R40 2.04580 0.00001 0.00009 0.00001 0.00010 2.04590 R41 3.87403 0.00002 0.00051 0.00019 0.00071 3.87473 R42 3.87291 0.00003 0.00086 0.00034 0.00120 3.87411 R43 3.86966 0.00005 0.00052 0.00045 0.00097 3.87063 R44 3.91247 -0.00002 -0.00031 -0.00024 -0.00056 3.91191 R45 3.92582 0.00000 -0.00037 -0.00015 -0.00052 3.92530 R46 3.90573 0.00000 -0.00023 -0.00001 -0.00024 3.90549 R47 3.90492 -0.00001 0.00047 -0.00038 0.00009 3.90500 R48 3.90830 -0.00001 -0.00002 -0.00014 -0.00016 3.90815 R49 2.67743 -0.00001 -0.00044 0.00007 -0.00037 2.67706 R50 2.04387 -0.00001 0.00007 -0.00005 0.00002 2.04388 R51 2.67738 0.00001 0.00012 -0.00007 0.00004 2.67742 R52 2.04378 -0.00002 0.00008 -0.00006 0.00002 2.04379 R53 2.03962 -0.00001 0.00011 -0.00006 0.00005 2.03967 R54 2.67795 -0.00004 0.00035 -0.00014 0.00022 2.67816 R55 2.68985 -0.00006 -0.00005 0.00002 -0.00004 2.68981 R56 2.03565 0.00000 0.00002 0.00000 0.00002 2.03567 R57 2.67664 -0.00001 0.00017 -0.00003 0.00015 2.67678 R58 2.03614 -0.00001 0.00000 0.00001 0.00001 2.03615 R59 2.69152 -0.00002 0.00004 -0.00002 0.00002 2.69154 R60 2.03574 -0.00001 0.00005 -0.00002 0.00003 2.03577 R61 2.66863 0.00002 0.00018 0.00000 0.00018 2.66881 R62 2.03511 0.00000 0.00004 -0.00002 0.00002 2.03513 R63 2.03529 -0.00002 0.00010 -0.00004 0.00006 2.03535 A1 1.25196 -0.00001 -0.00044 -0.00001 -0.00046 1.25150 A2 1.45653 -0.00001 -0.00082 -0.00013 -0.00095 1.45558 A3 1.18280 -0.00002 -0.00090 -0.00013 -0.00103 1.18177 A4 2.89532 -0.00003 -0.00057 -0.00048 -0.00106 2.89426 A5 2.51549 0.00003 0.00108 0.00058 0.00166 2.51715 A6 1.90372 0.00002 0.00074 0.00033 0.00107 1.90479 A7 1.75803 0.00000 0.00010 -0.00022 -0.00011 1.75792 A8 2.19344 -0.00001 -0.00065 -0.00054 -0.00119 2.19226 A9 1.26555 -0.00001 -0.00050 -0.00015 -0.00065 1.26490 A10 1.45649 -0.00002 -0.00085 -0.00014 -0.00099 1.45550 A11 2.68588 0.00003 0.00114 0.00059 0.00173 2.68761 A12 2.06140 0.00003 0.00096 0.00054 0.00150 2.06291 A13 1.82968 0.00001 0.00046 0.00021 0.00068 1.83035 A14 2.15835 -0.00001 -0.00016 -0.00022 -0.00039 2.15796 A15 1.25218 -0.00001 -0.00047 -0.00011 -0.00058 1.25160 A16 2.12835 0.00003 0.00073 0.00036 0.00109 2.12943 A17 1.88562 0.00002 0.00048 0.00027 0.00075 1.88636 A18 2.16798 0.00000 0.00007 0.00000 0.00007 2.16805 A19 2.80652 -0.00002 -0.00030 -0.00021 -0.00051 2.80601 A20 2.74812 0.00002 0.00062 0.00034 0.00096 2.74908 A21 1.82905 0.00002 0.00027 0.00004 0.00031 1.82937 A22 2.10330 0.00000 0.00015 -0.00010 0.00005 2.10335 A23 2.74624 -0.00001 0.00006 -0.00019 -0.00013 2.74611 A24 2.76338 0.00002 0.00026 0.00024 0.00051 2.76389 A25 2.11548 0.00001 0.00031 0.00019 0.00050 2.11598 A26 1.94347 0.00001 -0.00017 -0.00035 -0.00052 1.94295 A27 2.57717 -0.00001 -0.00018 -0.00041 -0.00059 2.57658 A28 2.84221 0.00002 0.00034 0.00019 0.00053 2.84274 A29 2.14069 0.00002 0.00035 0.00012 0.00047 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-0.00017 -0.00030 -1.82117 D159 -1.21953 0.00001 0.00044 0.00007 0.00051 -1.21902 D160 2.48519 0.00001 0.00134 -0.00004 0.00130 2.48650 D161 3.13855 0.00000 0.00108 -0.00006 0.00102 3.13957 D162 -2.45049 0.00000 0.00119 -0.00012 0.00107 -2.44942 D163 0.92685 0.00004 0.00537 0.00170 0.00706 0.93391 D164 -0.77954 0.00001 0.00121 0.00021 0.00142 -0.77812 D165 -0.34170 -0.00001 0.00104 -0.00018 0.00086 -0.34084 D166 0.37246 -0.00002 0.00098 -0.00025 0.00073 0.37318 D167 0.97380 0.00000 0.00155 -0.00001 0.00154 0.97534 D168 -0.37284 -0.00003 -0.00025 -0.00011 -0.00036 -0.37320 D169 2.94231 -0.00002 -0.00089 -0.00022 -0.00110 2.94121 D170 2.97623 0.00000 0.00036 -0.00007 0.00029 2.97652 D171 0.00819 0.00000 -0.00028 -0.00018 -0.00046 0.00774 D172 -0.29189 -0.00001 -0.00021 -0.00006 -0.00026 -0.29215 D173 -0.94495 -0.00001 -0.00012 -0.00013 -0.00024 -0.94519 D174 -1.63906 -0.00001 -0.00010 -0.00011 -0.00021 -1.63927 D175 2.58488 -0.00004 -0.00080 -0.00053 -0.00132 2.58356 D176 2.98467 -0.00002 -0.00031 -0.00052 -0.00083 2.98384 D177 1.15147 -0.00001 -0.00089 0.00050 -0.00039 1.15108 D178 1.25583 -0.00003 -0.00081 -0.00046 -0.00127 1.25456 D179 1.88169 -0.00003 -0.00090 -0.00058 -0.00148 1.88021 D180 -2.48626 0.00001 -0.00093 0.00010 -0.00083 -2.48709 D181 -3.13932 0.00001 -0.00084 0.00003 -0.00081 -3.14013 D182 2.44976 0.00001 -0.00083 0.00004 -0.00078 2.44898 D183 0.39051 -0.00002 -0.00152 -0.00037 -0.00189 0.38862 D184 0.79030 0.00000 -0.00103 -0.00037 -0.00140 0.78890 D185 -1.04290 0.00001 -0.00161 0.00066 -0.00096 -1.04386 D186 -0.93854 -0.00002 -0.00153 -0.00031 -0.00184 -0.94038 D187 -0.31268 -0.00001 -0.00162 -0.00043 -0.00205 -0.31473 D188 0.37268 0.00002 -0.00035 0.00017 -0.00019 0.37249 D189 -2.94065 0.00001 -0.00039 0.00025 -0.00015 -2.94080 D190 -2.97855 0.00000 0.00012 0.00006 0.00018 -2.97837 D191 -0.00869 0.00000 0.00008 0.00014 0.00021 -0.00848 D192 3.10561 0.00000 -0.00075 -0.00006 -0.00081 3.10480 D193 -2.50146 0.00000 -0.00091 -0.00009 -0.00099 -2.50245 D194 -0.96513 0.00001 -0.00173 -0.00053 -0.00227 -0.96740 D195 -0.48043 -0.00001 -0.00105 -0.00031 -0.00136 -0.48180 D196 0.23109 -0.00001 -0.00089 -0.00031 -0.00121 0.22988 D197 0.92093 0.00000 -0.00051 -0.00003 -0.00054 0.92038 D198 2.70022 -0.00002 -0.00184 -0.00086 -0.00269 2.69753 D199 -3.10570 0.00001 0.00076 0.00010 0.00086 -3.10484 D200 2.50167 0.00001 0.00078 0.00005 0.00083 2.50250 D201 -0.16763 -0.00002 -0.00039 -0.00057 -0.00096 -0.16858 D202 0.53273 -0.00002 -0.00008 -0.00052 -0.00059 0.53214 D203 0.98904 0.00000 0.00078 -0.00023 0.00054 0.98958 D204 -1.31455 -0.00001 -0.00094 -0.00071 -0.00165 -1.31620 D205 -0.87023 -0.00001 -0.00048 -0.00058 -0.00107 -0.87129 D206 2.51411 0.00001 0.00012 0.00016 0.00029 2.51439 D207 -2.51415 0.00000 -0.00064 0.00006 -0.00058 -2.51473 D208 -0.69464 -0.00001 -0.00123 -0.00049 -0.00173 -0.69637 D209 0.03261 -0.00002 -0.00092 -0.00041 -0.00134 0.03127 D210 0.75040 -0.00001 -0.00050 -0.00023 -0.00072 0.74968 D211 1.30292 0.00002 0.00075 0.00063 0.00137 1.30429 D212 -1.25984 -0.00003 -0.00223 -0.00099 -0.00323 -1.26307 D213 2.16095 -0.00006 -0.00469 -0.00215 -0.00683 2.15412 D214 0.70142 0.00000 -0.00034 -0.00027 -0.00061 0.70081 D215 -1.41551 -0.00001 0.00059 0.00006 0.00066 -1.41485 D216 -0.01283 0.00000 -0.00008 -0.00024 -0.00032 -0.01315 D217 -0.71618 0.00000 0.00011 -0.00004 0.00007 -0.71611 D218 -2.76234 0.00002 0.00004 0.00000 0.00004 -2.76230 D219 2.75560 0.00002 0.00009 -0.00002 0.00007 2.75567 D220 -1.42593 -0.00002 -0.00048 -0.00074 -0.00121 -1.42715 D221 1.50148 -0.00001 -0.00056 -0.00016 -0.00072 1.50076 D222 -0.71528 -0.00001 -0.00026 -0.00031 -0.00058 -0.71585 D223 0.77473 -0.00001 -0.00029 -0.00026 -0.00055 0.77419 D224 0.03236 -0.00001 -0.00040 -0.00030 -0.00070 0.03167 D225 -2.76196 0.00002 0.00010 0.00003 0.00013 -2.76183 D226 2.76283 0.00000 0.00012 -0.00001 0.00011 2.76294 D227 -0.63357 -0.00002 -0.00097 -0.00070 -0.00168 -0.63525 D228 -1.96508 -0.00002 -0.00015 -0.00125 -0.00140 -1.96648 D229 0.08137 -0.00002 -0.00107 -0.00062 -0.00169 0.07968 D230 1.47864 -0.00001 -0.00126 -0.00048 -0.00174 1.47690 D231 0.77050 -0.00002 -0.00103 -0.00051 -0.00155 0.76895 D232 2.76302 0.00001 -0.00005 -0.00006 -0.00011 2.76291 D233 -2.75642 0.00000 -0.00008 -0.00003 -0.00011 -2.75652 D234 0.24074 -0.00002 -0.00093 -0.00064 -0.00157 0.23917 D235 -0.98745 0.00000 0.00008 -0.00035 -0.00027 -0.98772 D236 0.85054 -0.00002 -0.00101 -0.00064 -0.00165 0.84889 D237 -1.49332 0.00001 0.00092 0.00013 0.00105 -1.49227 D238 1.37134 -0.00004 -0.00171 -0.00110 -0.00280 1.36854 D239 -2.76139 0.00001 0.00038 0.00007 0.00045 -2.76094 D240 2.76354 0.00002 0.00022 0.00009 0.00031 2.76385 D241 1.05393 -0.00003 -0.00148 -0.00066 -0.00214 1.05180 D242 -0.16487 -0.00001 -0.00050 -0.00045 -0.00095 -0.16582 D243 -0.79110 -0.00001 0.00000 -0.00019 -0.00019 -0.79129 D244 -1.32491 0.00002 0.00101 0.00048 0.00149 -1.32342 D245 -2.76242 0.00000 -0.00018 -0.00005 -0.00023 -2.76264 D246 2.76197 0.00001 -0.00025 -0.00005 -0.00030 2.76167 D247 -0.03666 -0.00001 0.00013 0.00002 0.00014 -0.03652 D248 -3.06086 0.00000 -0.00018 -0.00022 -0.00041 -3.06126 D249 2.93316 -0.00002 0.00068 0.00012 0.00080 2.93396 D250 -0.09103 -0.00001 0.00037 -0.00012 0.00025 -0.09078 D251 0.03675 0.00002 0.00014 -0.00003 0.00011 0.03686 D252 3.06094 0.00001 0.00042 0.00022 0.00064 3.06158 D253 -2.93486 0.00002 0.00026 -0.00011 0.00015 -2.93471 D254 0.08933 0.00001 0.00054 0.00014 0.00068 0.09001 D255 -0.01110 0.00000 -0.00006 -0.00004 -0.00010 -0.01121 D256 -3.12028 0.00000 0.00089 -0.00027 0.00062 -3.11966 D257 3.11934 0.00001 -0.00027 0.00034 0.00006 3.11941 D258 0.01017 0.00000 0.00068 0.00011 0.00079 0.01096 D259 0.00733 0.00000 -0.00019 0.00019 0.00000 0.00733 D260 3.11236 0.00000 -0.00036 0.00020 -0.00016 3.11220 D261 -3.12314 -0.00001 0.00003 -0.00020 -0.00017 -3.12331 D262 -0.01811 0.00000 -0.00015 -0.00018 -0.00033 -0.01843 D263 0.01064 0.00000 0.00028 -0.00011 0.00017 0.01081 D264 -3.11632 -0.00001 -0.00006 -0.00030 -0.00036 -3.11667 D265 3.11983 0.00000 -0.00066 0.00011 -0.00055 3.11928 D266 -0.00713 0.00000 -0.00101 -0.00007 -0.00108 -0.00821 D267 -0.00610 0.00000 -0.00040 0.00023 -0.00017 -0.00627 D268 -3.11515 0.00000 0.00058 -0.00007 0.00051 -3.11463 D269 3.12089 0.00001 -0.00006 0.00041 0.00035 3.12124 D270 0.01185 0.00001 0.00092 0.00011 0.00103 0.01288 D271 -0.00076 0.00000 0.00036 -0.00026 0.00010 -0.00065 D272 -3.10589 0.00000 0.00053 -0.00027 0.00025 -3.10564 D273 3.10840 0.00000 -0.00060 0.00004 -0.00056 3.10784 D274 0.00326 0.00000 -0.00044 0.00002 -0.00041 0.00285 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006997 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-2.592296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.138000 -0.400936 -0.002259 2 6 0 0.586051 -0.327376 0.003220 3 6 0 1.404437 -0.623734 1.181566 4 6 0 2.223608 -1.759340 1.231779 5 6 0 2.630593 -2.385111 0.027768 6 6 0 2.217670 -1.794024 -1.191870 7 6 0 1.398303 -0.657580 -1.170300 8 6 0 4.711813 0.311985 -1.142497 9 6 0 5.209970 -0.264481 0.052511 10 6 0 4.640504 0.432004 1.146618 11 6 0 3.796574 1.454329 0.625787 12 6 0 3.841692 1.379812 -0.783796 13 6 0 -0.586051 0.327376 -0.003220 14 6 0 -1.404437 0.623734 -1.181566 15 6 0 -1.398303 0.657580 1.170300 16 26 0 -3.138000 0.400936 0.002259 17 6 0 -2.223608 1.759340 -1.231779 18 6 0 -2.217670 1.794024 1.191870 19 6 0 -2.630593 2.385111 -0.027768 20 6 0 -4.711813 -0.311985 1.142497 21 6 0 -5.209970 0.264481 -0.052511 22 6 0 -4.640504 -0.432004 -1.146618 23 6 0 -3.796574 -1.454329 -0.625787 24 6 0 -3.841692 -1.379812 0.783796 25 1 0 1.238088 -0.077337 2.101343 26 1 0 2.675238 -2.064940 2.165828 27 1 0 3.320104 -3.215444 0.038161 28 1 0 2.664171 -2.126700 -2.119052 29 1 0 1.226160 -0.138939 -2.104908 30 1 0 4.941461 -0.007507 -2.145298 31 1 0 5.878700 -1.106788 0.117991 32 1 0 4.804588 0.218246 2.189653 33 1 0 3.201685 2.142437 1.202349 34 1 0 3.284865 2.000143 -1.465847 35 1 0 -1.238088 0.077337 -2.101343 36 1 0 -1.226160 0.138939 2.104908 37 1 0 -2.675238 2.064940 -2.165828 38 1 0 -2.664171 2.126700 2.119052 39 1 0 -3.320104 3.215444 -0.038161 40 1 0 -4.941461 0.007507 2.145298 41 1 0 -5.878700 1.106788 -0.117991 42 1 0 -4.804588 -0.218246 -2.189653 43 1 0 -3.201685 -2.142437 -1.202349 44 1 0 -3.284865 -2.000143 1.465847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.553015 0.000000 3 C 2.111000 1.464952 0.000000 4 C 2.050420 2.498294 1.401129 0.000000 5 C 2.048247 2.900867 2.436628 1.416640 0.000000 6 C 2.050092 2.498295 2.768416 2.423904 1.416830 7 C 2.111097 1.464902 2.352117 2.768571 2.436856 8 C 2.070094 4.329361 4.149166 4.014815 3.602128 9 C 2.077180 4.624609 3.985713 3.541699 3.339292 10 C 2.066694 4.280491 3.404105 3.263530 3.636991 11 C 2.066439 3.724181 3.217073 3.628928 4.056900 12 C 2.068102 3.759399 3.717130 4.066327 4.037331 13 C 3.794600 1.342596 2.504071 3.711305 4.207771 14 C 4.803587 2.504071 3.876899 4.966486 5.176592 15 C 4.803477 2.503971 3.081760 4.354712 5.176422 16 Fe 6.327021 3.794600 4.803587 5.909767 6.406198 17 C 5.909767 3.711305 4.966486 6.182876 6.505859 18 C 5.909906 3.711344 4.354919 5.687964 6.505840 19 C 6.406198 4.207771 5.176592 6.505859 7.101984 20 C 7.933344 5.418999 6.124315 7.085399 7.710473 21 C 8.374599 5.826427 6.786917 7.810463 8.276545 22 C 7.862292 5.352564 6.480625 7.384756 7.619885 23 C 7.041785 4.568705 5.568386 6.307628 6.527018 24 C 7.091698 4.617556 5.315236 6.093651 6.593381 25 H 2.852985 2.211287 1.082687 2.134602 3.400677 26 H 2.771941 3.472853 2.158884 1.081577 2.162360 27 H 2.820682 3.977085 3.419666 2.178822 1.079345 28 H 2.771929 3.472779 3.839261 3.399576 2.162577 29 H 2.853928 2.211210 3.326818 3.841103 3.400886 30 H 2.828405 4.867036 4.894722 4.675499 3.964256 31 H 2.832688 5.350962 4.624237 3.876344 3.491769 32 H 2.822301 4.782703 3.645023 3.389665 4.022123 33 H 2.814940 3.792022 3.298824 4.022607 4.712164 34 H 2.815819 3.854750 4.174870 4.747332 4.678612 35 H 4.876991 2.814331 4.272228 5.144553 5.056032 36 H 4.876219 2.814009 2.890375 4.033202 5.055678 37 H 6.674977 4.589548 5.922649 7.082905 7.264066 38 H 6.674886 4.589464 4.999734 6.307056 7.263913 39 H 7.401797 5.273645 6.208728 7.556054 8.171986 40 H 8.369977 5.937510 6.449625 7.436025 8.218549 41 H 9.142620 6.623029 7.597871 8.699653 9.199058 42 H 8.240314 5.820617 7.076830 7.967226 8.055691 43 H 6.683162 4.369758 5.404246 5.958653 5.965530 44 H 6.779822 4.463341 4.895392 5.518699 6.099910 6 7 8 9 10 6 C 0.000000 7 C 1.401190 0.000000 8 C 3.264731 3.452561 0.000000 9 C 3.583552 4.022262 1.417222 0.000000 10 C 4.036564 4.131242 2.293368 1.416493 0.000000 11 C 4.043342 3.665759 2.295527 2.297965 1.424300 12 C 3.588483 3.204762 1.423388 2.296801 2.294109 13 C 3.711344 2.503971 5.418999 5.826427 5.352564 14 C 4.354919 3.081760 6.124315 6.786917 6.480625 15 C 4.966434 3.876733 6.542323 6.765273 6.043065 16 Fe 5.909906 4.803477 7.933344 8.374599 7.862292 17 C 5.687964 4.354712 7.085399 7.810463 7.384756 18 C 6.182924 4.966434 7.460794 7.791367 6.992259 19 C 6.505840 5.176422 7.710473 8.276545 7.619885 20 C 7.460794 6.542323 9.716752 9.981588 9.381864 21 C 7.791367 6.765273 9.981588 10.433885 9.924606 22 C 6.992259 6.043065 9.381864 9.924606 9.599090 23 C 6.050369 5.283753 8.705143 9.110085 8.825188 24 C 6.386759 5.638941 8.929459 9.149389 8.681126 25 H 3.840813 3.326559 4.768735 4.473095 3.570345 26 H 3.399544 3.839397 4.554385 3.759337 3.337032 27 H 2.179168 3.419994 3.971594 3.504280 4.034353 28 H 1.081528 2.158905 3.330718 3.829443 4.595374 29 H 2.134487 1.082642 3.644084 4.532213 4.749330 30 H 3.394069 3.731914 1.077230 2.229013 3.334735 31 H 3.948566 4.683528 2.227862 1.077483 2.226900 32 H 4.709149 4.864065 3.334759 2.228169 1.077283 33 H 4.711295 4.089223 3.336068 3.338951 2.235819 34 H 3.950907 3.272606 2.233968 3.337658 3.334935 35 H 4.033782 2.890935 6.031233 6.806862 6.725539 36 H 5.144420 4.271912 6.770163 6.767484 5.951634 37 H 6.307198 4.999693 7.660848 8.516087 8.195051 38 H 7.082843 5.922478 8.266562 8.484718 7.561475 39 H 7.555974 6.208495 8.611697 9.213048 8.516015 40 H 8.101565 7.185272 10.202353 10.368475 9.643215 41 H 8.667129 7.561423 10.669597 11.174437 10.616412 42 H 7.265724 6.301424 9.588512 10.262592 10.038091 43 H 5.430553 4.833810 8.285604 8.709611 8.581685 44 H 6.114232 5.539296 8.723317 8.784773 8.296307 11 12 13 14 15 11 C 0.000000 12 C 1.412272 0.000000 13 C 4.568705 4.617556 0.000000 14 C 5.568386 5.315236 1.464952 0.000000 15 C 5.283753 5.638941 1.464902 2.352117 0.000000 16 Fe 7.041785 7.091698 2.553015 2.111000 2.111097 17 C 6.307628 6.093651 2.498294 1.401129 2.768571 18 C 6.050369 6.386759 2.498295 2.768416 1.401190 19 C 6.527018 6.593381 2.900867 2.436628 2.436856 20 C 8.705143 8.929459 4.329361 4.149166 3.452561 21 C 9.110085 9.149389 4.624609 3.985713 4.022262 22 C 8.825188 8.681126 4.280491 3.404105 4.131242 23 C 8.226945 8.148645 3.724181 3.217073 3.665759 24 C 8.148645 8.313077 3.759399 3.717130 3.204762 25 H 3.327028 4.150429 2.814331 4.272228 2.890935 26 H 4.001796 4.682650 4.589548 5.922649 4.999693 27 H 4.730656 4.697237 5.273645 6.208728 6.208495 28 H 4.651908 3.932568 4.589464 4.999734 5.922478 29 H 4.074583 3.300447 2.814009 2.890375 4.271912 30 H 3.335663 2.233346 5.937510 6.449625 7.185272 31 H 3.339525 3.338533 6.623029 7.597871 7.561423 32 H 2.233757 3.334337 5.820617 7.076830 6.301424 33 H 1.076944 2.221706 4.369758 5.404246 4.833810 34 H 2.221417 1.077061 4.463341 4.895392 5.539296 35 H 5.889072 5.407082 2.211287 1.082687 3.326559 36 H 5.398694 5.963849 2.211210 3.326818 1.082642 37 H 7.074625 6.696999 3.472853 2.158884 3.839397 38 H 6.665069 7.163143 3.472779 3.839261 2.158905 39 H 7.361349 7.430803 3.977085 3.419666 3.419994 40 H 8.986404 9.359838 4.867036 4.894722 3.731914 41 H 9.710042 9.746992 5.350962 4.624237 4.683528 42 H 9.203488 8.904402 4.782703 3.645023 4.864065 43 H 8.078022 7.886101 3.792022 3.298824 4.089223 44 H 7.923752 8.201999 3.854750 4.174870 3.272606 16 17 18 19 20 16 Fe 0.000000 17 C 2.050420 0.000000 18 C 2.050092 2.423904 0.000000 19 C 2.048247 1.416640 1.416830 0.000000 20 C 2.070094 4.014815 3.264731 3.602128 0.000000 21 C 2.077180 3.541699 3.583552 3.339292 1.417222 22 C 2.066694 3.263530 4.036564 3.636991 2.293368 23 C 2.066439 3.628928 4.043342 4.056900 2.295527 24 C 2.068102 4.066327 3.588483 4.037331 1.423388 25 H 4.876991 5.144553 4.033782 5.056032 6.031233 26 H 6.674977 7.082905 6.307198 7.264066 7.660848 27 H 7.401797 7.556054 7.555974 8.171986 8.611697 28 H 6.674886 6.307056 7.082843 7.263913 8.266562 29 H 4.876219 4.033202 5.144420 5.055678 6.770163 30 H 8.369977 7.436025 8.101565 8.218549 10.202353 31 H 9.142620 8.699653 8.667129 9.199058 10.669597 32 H 8.240314 7.967226 7.265724 8.055691 9.588512 33 H 6.683162 5.958653 5.430553 5.965530 8.285604 34 H 6.779822 5.518699 6.114232 6.099910 8.723317 35 H 2.852985 2.134602 3.840813 3.400677 4.768735 36 H 2.853928 3.841103 2.134487 3.400886 3.644084 37 H 2.771941 1.081577 3.399544 2.162360 4.554385 38 H 2.771929 3.399576 1.081528 2.162577 3.330718 39 H 2.820682 2.178822 2.179168 1.079345 3.971594 40 H 2.828405 4.675499 3.394069 3.964256 1.077230 41 H 2.832688 3.876344 3.948566 3.491769 2.227862 42 H 2.822301 3.389665 4.709149 4.022123 3.334759 43 H 2.814940 4.022607 4.711295 4.712164 3.336068 44 H 2.815819 4.747332 3.950907 4.678612 2.233968 21 22 23 24 25 21 C 0.000000 22 C 1.416493 0.000000 23 C 2.297965 1.424300 0.000000 24 C 2.296801 2.294109 1.412272 0.000000 25 H 6.806862 6.725539 5.889072 5.407082 0.000000 26 H 8.516087 8.195051 7.074625 6.696999 2.453594 27 H 9.213048 8.516015 7.361349 7.430803 4.294091 28 H 8.484718 7.561475 6.665069 7.163143 4.903605 29 H 6.767484 5.951634 5.398694 5.963849 4.206718 30 H 10.368475 9.643215 8.986404 9.359838 5.635052 31 H 11.174437 10.616412 9.710042 9.746992 5.150605 32 H 10.262592 10.038091 9.203488 8.904402 3.579817 33 H 8.709611 8.581685 8.078022 7.886101 3.096983 34 H 8.784773 8.296307 7.923752 8.201999 4.607609 35 H 4.473095 3.570345 3.327028 4.150429 4.880363 36 H 4.532213 4.749330 4.074583 3.300447 2.473723 37 H 3.759337 3.337032 4.001796 4.682650 6.173510 38 H 3.829443 4.595374 4.651908 3.932568 4.481710 39 H 3.504280 4.034353 4.730656 4.697237 6.016394 40 H 2.229013 3.334735 3.335663 2.233346 6.180287 41 H 1.077483 2.226900 3.339525 3.338533 7.548262 42 H 2.228169 1.077283 2.233757 3.334337 7.412586 43 H 3.338951 2.235819 1.076944 2.221706 5.906827 44 H 3.337658 3.334935 2.221417 1.077061 4.955616 26 27 28 29 30 26 H 0.000000 27 H 2.503293 0.000000 28 H 4.285339 2.503833 0.000000 29 H 4.903925 4.294441 2.453420 0.000000 30 H 5.287211 4.205609 3.110903 3.717844 0.000000 31 H 3.920951 3.316506 4.046947 5.246345 2.685017 32 H 3.122120 4.315419 5.352112 5.601427 4.342983 33 H 4.348271 5.484181 5.435639 4.477201 4.342329 34 H 5.485034 5.428224 4.224070 3.036829 2.690097 35 H 6.173510 6.016394 4.481710 2.473723 6.180287 36 H 4.481262 6.015966 6.173301 4.879922 7.491678 37 H 8.027873 8.287590 6.788323 4.481262 7.893641 38 H 6.788323 8.287350 8.027713 6.173301 8.976924 39 H 8.287590 9.244160 8.287350 6.015966 9.114872 40 H 7.893641 9.114872 8.976924 7.491678 10.774116 41 H 9.404549 10.164845 9.350954 7.481892 11.064696 42 H 8.850327 8.941866 7.709056 6.031864 9.748427 43 H 6.774131 6.724875 5.937075 4.943119 8.471004 44 H 6.001416 6.865920 6.946837 6.046793 9.202358 31 32 33 34 35 31 H 0.000000 32 H 2.683509 0.000000 33 H 4.347379 2.691947 0.000000 34 H 4.346210 4.341359 2.673283 0.000000 35 H 7.548262 7.412586 5.906827 4.955616 0.000000 36 H 7.481892 6.031864 4.943119 6.046793 4.206718 37 H 9.404549 8.850327 6.774131 6.001416 2.453594 38 H 9.350954 7.709056 5.937075 6.946837 4.903605 39 H 10.164845 8.941866 6.724875 6.865920 4.294091 40 H 11.064696 9.748427 8.471004 9.202358 5.635052 41 H 11.966288 10.965736 9.234136 9.305144 5.150605 42 H 10.965736 10.569063 9.009934 8.419286 3.579817 43 H 9.234136 9.009934 8.071300 7.701021 3.096983 44 H 9.305144 8.419286 7.701021 8.231552 4.607609 36 37 38 39 40 36 H 0.000000 37 H 4.903925 0.000000 38 H 2.453420 4.285339 0.000000 39 H 4.294441 2.503293 2.503833 0.000000 40 H 3.717844 5.287211 3.110903 4.205609 0.000000 41 H 5.246345 3.920951 4.046947 3.316506 2.685017 42 H 5.601427 3.122120 5.352112 4.315419 4.342983 43 H 4.477201 4.348271 5.435639 5.484181 4.342329 44 H 3.036829 5.485034 4.224070 5.428224 2.690097 41 42 43 44 41 H 0.000000 42 H 2.683509 0.000000 43 H 4.347379 2.691947 0.000000 44 H 4.346210 4.341359 2.673283 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.138000 -0.400936 -0.002259 2 6 0 0.586051 -0.327376 0.003220 3 6 0 1.404437 -0.623734 1.181566 4 6 0 2.223608 -1.759340 1.231779 5 6 0 2.630593 -2.385111 0.027768 6 6 0 2.217670 -1.794024 -1.191870 7 6 0 1.398303 -0.657580 -1.170300 8 6 0 4.711813 0.311985 -1.142497 9 6 0 5.209970 -0.264481 0.052511 10 6 0 4.640504 0.432004 1.146618 11 6 0 3.796574 1.454329 0.625787 12 6 0 3.841692 1.379812 -0.783796 13 6 0 -0.586051 0.327376 -0.003220 14 6 0 -1.404437 0.623734 -1.181566 15 6 0 -1.398303 0.657580 1.170300 16 26 0 -3.138000 0.400936 0.002259 17 6 0 -2.223608 1.759340 -1.231779 18 6 0 -2.217670 1.794024 1.191870 19 6 0 -2.630593 2.385111 -0.027768 20 6 0 -4.711813 -0.311985 1.142497 21 6 0 -5.209970 0.264481 -0.052511 22 6 0 -4.640504 -0.432004 -1.146618 23 6 0 -3.796574 -1.454329 -0.625787 24 6 0 -3.841692 -1.379812 0.783796 25 1 0 1.238088 -0.077337 2.101343 26 1 0 2.675238 -2.064940 2.165828 27 1 0 3.320104 -3.215444 0.038161 28 1 0 2.664171 -2.126700 -2.119052 29 1 0 1.226160 -0.138939 -2.104908 30 1 0 4.941461 -0.007507 -2.145298 31 1 0 5.878700 -1.106788 0.117991 32 1 0 4.804588 0.218246 2.189653 33 1 0 3.201685 2.142437 1.202349 34 1 0 3.284865 2.000143 -1.465847 35 1 0 -1.238088 0.077337 -2.101343 36 1 0 -1.226160 0.138939 2.104908 37 1 0 -2.675238 2.064940 -2.165828 38 1 0 -2.664171 2.126700 2.119052 39 1 0 -3.320104 3.215444 -0.038161 40 1 0 -4.941461 0.007507 2.145298 41 1 0 -5.878700 1.106788 -0.117991 42 1 0 -4.804588 -0.218246 -2.189653 43 1 0 -3.201685 -2.142437 -1.202349 44 1 0 -3.284865 -2.000143 1.465847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6630183 0.1104515 0.1060646 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2958.7972158190 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2958.7518773505 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67372 LenP2D= 142078. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.31D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000028 -0.000001 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(RwB97XD) = -3377.89434909 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67372 LenP2D= 142078. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.000080485 -0.000088648 0.000141568 2 6 -0.000115923 0.000015477 -0.000011661 3 6 0.000059121 0.000011656 0.000036121 4 6 -0.000094961 0.000035854 0.000103982 5 6 -0.000012076 -0.000051410 -0.000070525 6 6 0.000035641 -0.000008886 -0.000040861 7 6 0.000175712 -0.000030270 -0.000104689 8 6 -0.000069664 0.000009769 0.000045501 9 6 -0.000048467 0.000027738 -0.000081600 10 6 0.000009731 0.000007660 -0.000047276 11 6 -0.000046083 -0.000059197 -0.000001049 12 6 -0.000031798 -0.000006116 0.000018637 13 6 0.000115923 -0.000015477 0.000011661 14 6 -0.000059121 -0.000011656 -0.000036121 15 6 -0.000175712 0.000030270 0.000104689 16 26 -0.000080485 0.000088648 -0.000141568 17 6 0.000094961 -0.000035854 -0.000103982 18 6 -0.000035641 0.000008886 0.000040861 19 6 0.000012076 0.000051410 0.000070525 20 6 0.000069664 -0.000009769 -0.000045501 21 6 0.000048467 -0.000027738 0.000081600 22 6 -0.000009731 -0.000007660 0.000047276 23 6 0.000046083 0.000059197 0.000001049 24 6 0.000031798 0.000006116 -0.000018637 25 1 -0.000032319 0.000024797 -0.000038665 26 1 0.000023174 0.000000718 -0.000040621 27 1 -0.000038874 0.000013818 -0.000015723 28 1 0.000015526 -0.000017648 0.000036614 29 1 -0.000033449 0.000039081 0.000032605 30 1 -0.000004516 0.000016545 0.000003044 31 1 0.000013452 0.000018510 -0.000023732 32 1 0.000013655 -0.000027168 -0.000022575 33 1 0.000025709 -0.000031337 0.000041346 34 1 0.000023994 -0.000020057 0.000040577 35 1 0.000032319 -0.000024797 0.000038665 36 1 0.000033449 -0.000039081 -0.000032605 37 1 -0.000023174 -0.000000718 0.000040621 38 1 -0.000015526 0.000017648 -0.000036614 39 1 0.000038874 -0.000013818 0.000015723 40 1 0.000004516 -0.000016545 -0.000003044 41 1 -0.000013452 -0.000018510 0.000023732 42 1 -0.000013655 0.000027168 0.000022575 43 1 -0.000025709 0.000031337 -0.000041346 44 1 -0.000023994 0.000020057 -0.000040577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175712 RMS 0.000051593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055401 RMS 0.000016385 Search for a local minimum. Step number 15 out of a maximum of 264 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 DE= -3.81D-06 DEPred=-2.59D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 4.8665D+00 7.3549D-02 Trust test= 1.47D+00 RLast= 2.45D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00408 0.00492 0.00688 0.01368 Eigenvalues --- 0.01605 0.02258 0.02300 0.02402 0.02512 Eigenvalues --- 0.02657 0.02710 0.03210 0.03249 0.03250 Eigenvalues --- 0.03282 0.03354 0.03495 0.03536 0.03539 Eigenvalues --- 0.03604 0.03616 0.03671 0.03683 0.03841 Eigenvalues --- 0.03843 0.03883 0.03903 0.03910 0.03953 Eigenvalues --- 0.03969 0.03981 0.03998 0.04146 0.04154 Eigenvalues --- 0.04193 0.04258 0.04326 0.04349 0.04390 Eigenvalues --- 0.04479 0.04488 0.04660 0.04667 0.04700 Eigenvalues --- 0.04713 0.04794 0.04856 0.05089 0.05100 Eigenvalues --- 0.05199 0.05222 0.05473 0.05581 0.05748 Eigenvalues --- 0.05844 0.05887 0.06384 0.06510 0.09309 Eigenvalues --- 0.09609 0.10153 0.10303 0.10434 0.11118 Eigenvalues --- 0.11698 0.11725 0.12394 0.12470 0.13581 Eigenvalues --- 0.13718 0.14085 0.14183 0.14883 0.15221 Eigenvalues --- 0.15867 0.16113 0.16506 0.17083 0.17716 Eigenvalues --- 0.18424 0.22761 0.23825 0.23931 0.23945 Eigenvalues --- 0.24368 0.24880 0.25464 0.25994 0.26924 Eigenvalues --- 0.27745 0.27943 0.29654 0.30537 0.32235 Eigenvalues --- 0.32368 0.33371 0.33535 0.36734 0.37192 Eigenvalues --- 0.37201 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37234 0.37234 0.37266 0.37635 0.42117 Eigenvalues --- 0.43722 0.45349 0.47226 0.47793 0.50752 Eigenvalues --- 0.64324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.31321493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91673 -1.49118 0.57092 0.01041 -0.00688 Iteration 1 RMS(Cart)= 0.00113642 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 ClnCor: largest displacement from symmetrization is 9.41D-06 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98921 0.00000 0.00050 -0.00005 0.00045 3.98966 R2 3.87473 0.00001 0.00042 0.00006 0.00048 3.87522 R3 3.87063 0.00002 0.00068 0.00008 0.00076 3.87139 R4 3.87411 -0.00001 0.00069 0.00002 0.00070 3.87482 R5 3.98940 -0.00004 0.00092 -0.00005 0.00088 3.99027 R6 3.91191 -0.00003 -0.00040 -0.00014 -0.00054 3.91137 R7 3.92530 -0.00002 -0.00025 -0.00005 -0.00030 3.92500 R8 3.90549 -0.00003 -0.00011 -0.00008 -0.00019 3.90530 R9 3.90500 -0.00005 -0.00017 -0.00006 -0.00024 3.90477 R10 3.90815 -0.00005 -0.00015 -0.00019 -0.00034 3.90781 R11 2.76836 0.00003 -0.00005 -0.00004 -0.00009 2.76827 R12 2.76826 0.00003 -0.00002 -0.00005 -0.00007 2.76819 R13 2.53714 -0.00002 0.00015 -0.00012 0.00003 2.53717 R14 2.64775 0.00000 0.00012 -0.00016 -0.00004 2.64771 R15 2.04598 -0.00001 0.00006 -0.00002 0.00004 2.04602 R16 2.67706 0.00006 -0.00010 0.00002 -0.00008 2.67698 R17 2.04388 -0.00002 -0.00003 0.00000 -0.00003 2.04386 R18 2.67742 -0.00003 0.00000 -0.00005 -0.00005 2.67737 R19 2.03967 -0.00004 -0.00002 -0.00001 -0.00004 2.03963 R20 2.64786 0.00002 -0.00010 -0.00003 -0.00013 2.64773 R21 2.04379 -0.00002 -0.00004 0.00002 -0.00002 2.04377 R22 2.04590 -0.00001 0.00005 -0.00001 0.00004 2.04594 R23 2.67816 -0.00005 0.00000 -0.00001 0.00000 2.67816 R24 2.68981 -0.00003 -0.00006 -0.00001 -0.00007 2.68974 R25 2.03567 -0.00001 0.00001 -0.00001 0.00000 2.03567 R26 2.67678 0.00001 0.00003 0.00003 0.00006 2.67684 R27 2.03615 -0.00001 -0.00001 -0.00001 -0.00001 2.03613 R28 2.69154 -0.00003 -0.00002 -0.00003 -0.00004 2.69149 R29 2.03577 -0.00002 -0.00001 -0.00001 -0.00002 2.03575 R30 2.66881 -0.00001 0.00010 -0.00003 0.00007 2.66888 R31 2.03513 -0.00001 0.00000 0.00000 -0.00001 2.03512 R32 2.03535 -0.00004 -0.00003 -0.00001 -0.00004 2.03531 R33 2.76836 0.00003 -0.00005 -0.00004 -0.00009 2.76827 R34 2.76826 0.00003 -0.00002 -0.00005 -0.00007 2.76819 R35 3.98921 0.00000 0.00050 -0.00005 0.00045 3.98966 R36 2.64775 0.00000 0.00012 -0.00016 -0.00004 2.64771 R37 2.04598 -0.00001 0.00006 -0.00002 0.00004 2.04602 R38 3.98940 -0.00004 0.00092 -0.00005 0.00088 3.99027 R39 2.64786 0.00002 -0.00010 -0.00003 -0.00013 2.64773 R40 2.04590 -0.00001 0.00005 -0.00001 0.00004 2.04594 R41 3.87473 0.00001 0.00042 0.00006 0.00048 3.87522 R42 3.87411 -0.00001 0.00069 0.00002 0.00070 3.87482 R43 3.87063 0.00002 0.00068 0.00008 0.00076 3.87139 R44 3.91191 -0.00003 -0.00040 -0.00014 -0.00054 3.91137 R45 3.92530 -0.00002 -0.00025 -0.00005 -0.00030 3.92500 R46 3.90549 -0.00003 -0.00011 -0.00008 -0.00019 3.90530 R47 3.90500 -0.00005 -0.00017 -0.00006 -0.00024 3.90477 R48 3.90815 -0.00005 -0.00015 -0.00019 -0.00034 3.90781 R49 2.67706 0.00006 -0.00010 0.00002 -0.00008 2.67698 R50 2.04388 -0.00002 -0.00003 0.00000 -0.00003 2.04386 R51 2.67742 -0.00003 0.00000 -0.00005 -0.00005 2.67737 R52 2.04379 -0.00002 -0.00004 0.00002 -0.00002 2.04377 R53 2.03967 -0.00004 -0.00002 -0.00001 -0.00004 2.03963 R54 2.67816 -0.00005 0.00000 -0.00001 0.00000 2.67816 R55 2.68981 -0.00003 -0.00006 -0.00001 -0.00007 2.68974 R56 2.03567 -0.00001 0.00001 -0.00001 0.00000 2.03567 R57 2.67678 0.00001 0.00003 0.00003 0.00006 2.67684 R58 2.03615 -0.00001 -0.00001 -0.00001 -0.00001 2.03613 R59 2.69154 -0.00003 -0.00002 -0.00003 -0.00004 2.69149 R60 2.03577 -0.00002 -0.00001 -0.00001 -0.00002 2.03575 R61 2.66881 -0.00001 0.00010 -0.00003 0.00007 2.66888 R62 2.03513 -0.00001 0.00000 0.00000 -0.00001 2.03512 R63 2.03535 -0.00004 -0.00003 -0.00001 -0.00004 2.03531 A1 1.25150 0.00001 -0.00020 -0.00004 -0.00025 1.25126 A2 1.45558 0.00002 -0.00045 -0.00001 -0.00046 1.45512 A3 1.18177 0.00001 -0.00049 0.00002 -0.00047 1.18131 A4 2.89426 -0.00003 -0.00068 -0.00050 -0.00118 2.89308 A5 2.51715 0.00002 0.00098 0.00051 0.00150 2.51865 A6 1.90479 0.00000 0.00062 0.00026 0.00088 1.90567 A7 1.75792 -0.00002 -0.00015 -0.00021 -0.00036 1.75756 A8 2.19226 -0.00003 -0.00076 -0.00054 -0.00130 2.19095 A9 1.26490 0.00001 -0.00034 -0.00002 -0.00035 1.26455 A10 1.45550 0.00001 -0.00048 -0.00001 -0.00050 1.45500 A11 2.68761 0.00003 0.00101 0.00065 0.00167 2.68927 A12 2.06291 0.00003 0.00090 0.00053 0.00143 2.06434 A13 1.83035 0.00000 0.00039 0.00013 0.00052 1.83088 A14 2.15796 -0.00003 -0.00028 -0.00030 -0.00058 2.15738 A15 1.25160 0.00000 -0.00031 -0.00003 -0.00033 1.25127 A16 2.12943 0.00001 0.00064 0.00042 0.00106 2.13049 A17 1.88636 0.00001 0.00045 0.00025 0.00071 1.88707 A18 2.16805 -0.00001 0.00003 -0.00006 -0.00003 2.16802 A19 2.80601 -0.00002 -0.00033 -0.00028 -0.00061 2.80540 A20 2.74908 0.00001 0.00057 0.00043 0.00099 2.75007 A21 1.82937 0.00000 0.00014 -0.00002 0.00012 1.82949 A22 2.10335 -0.00002 -0.00004 -0.00018 -0.00022 2.10313 A23 2.74611 -0.00002 -0.00017 -0.00025 -0.00042 2.74570 A24 2.76389 0.00002 0.00034 0.00026 0.00060 2.76449 A25 2.11598 0.00001 0.00029 0.00017 0.00047 2.11645 A26 1.94295 -0.00002 -0.00040 -0.00045 -0.00085 1.94210 A27 2.57658 -0.00003 -0.00046 -0.00049 -0.00095 2.57563 A28 2.84274 0.00001 0.00033 0.00019 0.00052 2.84327 A29 2.14116 0.00001 0.00027 0.00014 0.00041 2.14157 A30 1.74771 -0.00001 -0.00006 -0.00019 -0.00025 1.74746 A31 1.17524 0.00000 0.00010 0.00005 0.00015 1.17539 A32 1.17658 0.00000 0.00009 0.00003 0.00012 1.17670 A33 1.17570 0.00000 0.00005 0.00001 0.00007 1.17577 A34 1.17450 -0.00001 0.00007 0.00003 0.00010 1.17459 A35 1.17632 0.00000 0.00008 0.00004 0.00012 1.17643 A36 1.86399 -0.00002 -0.00047 0.00006 -0.00041 1.86357 A37 2.20212 0.00001 0.00026 -0.00003 0.00023 2.20236 A38 2.20204 0.00000 0.00013 -0.00004 0.00009 2.20213 A39 1.55713 0.00000 0.00048 -0.00004 0.00045 1.55758 A40 2.15234 0.00000 -0.00015 -0.00012 -0.00027 2.15207 A41 2.11694 0.00000 0.00028 -0.00004 0.00024 2.11719 A42 2.08909 -0.00001 -0.00004 0.00001 -0.00003 2.08906 A43 2.05829 0.00001 -0.00030 0.00005 -0.00026 2.05803 A44 2.11850 -0.00001 -0.00003 -0.00020 -0.00023 2.11827 A45 2.08923 0.00000 0.00002 0.00000 0.00002 2.08925 A46 2.09912 0.00000 -0.00014 -0.00002 -0.00015 2.09896 A47 2.08197 -0.00001 0.00016 -0.00002 0.00014 2.08211 A48 2.19829 0.00001 0.00006 0.00001 0.00006 2.19835 A49 2.05286 0.00000 -0.00022 0.00001 -0.00021 2.05264 A50 2.11199 0.00002 0.00012 0.00003 0.00015 2.11214 A51 2.11228 -0.00001 0.00013 -0.00004 0.00009 2.11237 A52 2.11899 0.00000 -0.00027 -0.00014 -0.00041 2.11858 A53 2.08925 0.00000 0.00004 -0.00001 0.00004 2.08929 A54 2.08211 0.00000 0.00012 -0.00001 0.00011 2.08222 A55 2.09913 0.00001 -0.00016 -0.00001 -0.00017 2.09896 A56 1.55709 0.00001 0.00032 -0.00003 0.00029 1.55738 A57 2.15367 0.00000 -0.00028 -0.00011 -0.00039 2.15328 A58 2.11693 0.00001 0.00035 -0.00006 0.00029 2.11723 A59 2.08910 -0.00002 -0.00007 -0.00001 -0.00008 2.08902 A60 2.05808 0.00001 -0.00027 0.00010 -0.00018 2.05790 A61 2.18058 0.00001 0.00014 -0.00001 0.00013 2.18071 A62 1.88340 0.00001 0.00003 -0.00002 0.00001 1.88341 A63 2.20108 -0.00002 -0.00002 0.00000 -0.00002 2.20106 A64 2.19865 0.00001 -0.00001 0.00002 0.00001 2.19867 A65 2.17649 0.00002 -0.00010 0.00008 -0.00002 2.17647 A66 1.88597 0.00000 0.00002 0.00001 0.00002 1.88599 A67 2.19861 0.00001 0.00004 -0.00002 0.00003 2.19864 A68 2.19808 -0.00001 -0.00007 0.00001 -0.00006 2.19803 A69 2.17607 0.00001 0.00033 0.00004 0.00037 2.17644 A70 1.88461 -0.00001 -0.00004 -0.00001 -0.00006 1.88455 A71 2.20068 0.00002 -0.00003 0.00001 -0.00002 2.20066 A72 2.19780 -0.00001 0.00008 0.00001 0.00008 2.19788 A73 2.16557 0.00000 -0.00010 -0.00005 -0.00015 2.16542 A74 1.88407 0.00000 0.00003 0.00001 0.00004 1.88411 A75 2.20204 0.00000 0.00010 -0.00003 0.00006 2.20210 A76 2.19655 0.00000 -0.00014 0.00002 -0.00011 2.19644 A77 2.16436 0.00000 0.00004 -0.00007 -0.00003 2.16432 A78 1.88666 0.00000 -0.00004 0.00002 -0.00002 1.88664 A79 2.20004 -0.00001 0.00010 -0.00002 0.00008 2.20011 A80 2.19585 0.00001 -0.00006 0.00000 -0.00006 2.19579 A81 2.20212 0.00001 0.00026 -0.00003 0.00023 2.20236 A82 2.20204 0.00000 0.00013 -0.00004 0.00009 2.20213 A83 1.86399 -0.00002 -0.00047 0.00006 -0.00041 1.86357 A84 1.55713 0.00000 0.00048 -0.00004 0.00045 1.55758 A85 2.11694 0.00000 0.00028 -0.00004 0.00024 2.11719 A86 2.08909 -0.00001 -0.00004 0.00001 -0.00003 2.08906 A87 2.15234 0.00000 -0.00015 -0.00012 -0.00027 2.15207 A88 2.05829 0.00001 -0.00030 0.00005 -0.00026 2.05803 A89 1.55709 0.00001 0.00032 -0.00003 0.00029 1.55738 A90 2.11693 0.00001 0.00035 -0.00006 0.00029 2.11723 A91 2.08910 -0.00002 -0.00007 -0.00001 -0.00008 2.08902 A92 2.15367 0.00000 -0.00028 -0.00011 -0.00039 2.15328 A93 2.05808 0.00001 -0.00027 0.00010 -0.00018 2.05790 A94 1.18177 0.00001 -0.00049 0.00002 -0.00047 1.18131 A95 1.45558 0.00002 -0.00045 -0.00001 -0.00046 1.45512 A96 1.25150 0.00001 -0.00020 -0.00004 -0.00025 1.25126 A97 2.89426 -0.00003 -0.00068 -0.00050 -0.00118 2.89308 A98 2.51715 0.00002 0.00098 0.00051 0.00150 2.51865 A99 1.90479 0.00000 0.00062 0.00026 0.00088 1.90567 A100 1.75792 -0.00002 -0.00015 -0.00021 -0.00036 1.75756 A101 2.19226 -0.00003 -0.00076 -0.00055 -0.00130 2.19095 A102 1.45550 0.00001 -0.00048 -0.00001 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D228 -1.96648 -0.00005 -0.00126 -0.00149 -0.00275 -1.96923 D229 0.07968 -0.00002 -0.00102 -0.00067 -0.00169 0.07799 D230 1.47690 -0.00001 -0.00094 -0.00036 -0.00130 1.47560 D231 0.76895 0.00000 -0.00091 -0.00056 -0.00147 0.76748 D232 2.76291 0.00001 -0.00008 -0.00001 -0.00009 2.76282 D233 -2.75652 0.00001 -0.00007 0.00001 -0.00007 -2.75659 D234 0.23917 -0.00002 -0.00101 -0.00069 -0.00170 0.23747 D235 -0.98772 -0.00002 -0.00033 -0.00059 -0.00091 -0.98864 D236 0.84889 -0.00002 -0.00104 -0.00074 -0.00178 0.84711 D237 -1.49227 -0.00002 0.00043 -0.00029 0.00013 -1.49213 D238 1.36854 -0.00002 -0.00177 -0.00113 -0.00290 1.36564 D239 -2.76094 0.00001 0.00019 -0.00001 0.00017 -2.76077 D240 2.76385 0.00002 0.00014 -0.00002 0.00012 2.76397 D241 1.05180 0.00000 -0.00120 -0.00053 -0.00174 1.05006 D242 -0.16582 -0.00002 -0.00061 -0.00047 -0.00109 -0.16691 D243 -0.79129 -0.00002 -0.00018 -0.00022 -0.00041 -0.79170 D244 -1.32342 0.00001 0.00088 0.00045 0.00133 -1.32209 D245 -2.76264 0.00002 -0.00010 0.00001 -0.00010 -2.76274 D246 2.76167 0.00001 -0.00012 0.00000 -0.00013 2.76154 D247 -0.03652 0.00000 0.00005 -0.00001 0.00004 -0.03648 D248 -3.06126 0.00000 -0.00026 0.00001 -0.00025 -3.06151 D249 2.93396 -0.00002 0.00027 -0.00024 0.00003 2.93399 D250 -0.09078 -0.00001 -0.00004 -0.00022 -0.00026 -0.09104 D251 0.03686 0.00001 0.00006 0.00003 0.00009 0.03695 D252 3.06158 0.00000 0.00037 0.00001 0.00038 3.06196 D253 -2.93471 0.00001 0.00008 0.00017 0.00025 -2.93447 D254 0.09001 0.00000 0.00039 0.00015 0.00054 0.09055 D255 -0.01121 -0.00001 -0.00010 -0.00004 -0.00015 -0.01135 D256 -3.11966 -0.00001 0.00009 -0.00006 0.00003 -3.11963 D257 3.11941 0.00000 0.00016 -0.00005 0.00012 3.11953 D258 0.01096 -0.00001 0.00036 -0.00007 0.00030 0.01125 D259 0.00733 0.00001 0.00013 -0.00001 0.00012 0.00745 D260 3.11220 0.00000 0.00003 -0.00007 -0.00004 3.11216 D261 -3.12331 0.00000 -0.00014 -0.00001 -0.00014 -3.12345 D262 -0.01843 0.00000 -0.00024 -0.00006 -0.00030 -0.01874 D263 0.01081 0.00000 0.00004 0.00008 0.00011 0.01093 D264 -3.11667 0.00000 -0.00027 0.00001 -0.00025 -3.11693 D265 3.11928 0.00001 -0.00016 0.00010 -0.00006 3.11921 D266 -0.00821 0.00001 -0.00046 0.00003 -0.00043 -0.00864 D267 -0.00627 0.00000 0.00005 -0.00009 -0.00004 -0.00631 D268 -3.11463 0.00000 0.00020 0.00006 0.00025 -3.11438 D269 3.12124 0.00001 0.00035 -0.00002 0.00033 3.12157 D270 0.01288 0.00000 0.00050 0.00012 0.00062 0.01350 D271 -0.00065 0.00000 -0.00011 0.00006 -0.00005 -0.00070 D272 -3.10564 0.00000 -0.00001 0.00011 0.00011 -3.10553 D273 3.10784 0.00000 -0.00025 -0.00008 -0.00034 3.10750 D274 0.00285 0.00000 -0.00015 -0.00003 -0.00018 0.00267 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005571 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-1.128554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.138541 -0.401330 -0.001516 2 6 0 0.585880 -0.327693 0.003487 3 6 0 1.404310 -0.623681 1.181839 4 6 0 2.223336 -1.759332 1.232786 5 6 0 2.630501 -2.385748 0.029221 6 6 0 2.217729 -1.795067 -1.190636 7 6 0 1.398402 -0.658668 -1.169583 8 6 0 4.710405 0.313059 -1.143003 9 6 0 5.210351 -0.264005 0.050970 10 6 0 4.641839 0.431348 1.146330 11 6 0 3.796839 1.453649 0.627253 12 6 0 3.840296 1.380229 -0.782476 13 6 0 -0.585880 0.327693 -0.003487 14 6 0 -1.404310 0.623681 -1.181839 15 6 0 -1.398402 0.658668 1.169583 16 26 0 -3.138541 0.401330 0.001516 17 6 0 -2.223336 1.759332 -1.232786 18 6 0 -2.217729 1.795067 1.190636 19 6 0 -2.630501 2.385748 -0.029221 20 6 0 -4.710405 -0.313059 1.143003 21 6 0 -5.210351 0.264005 -0.050970 22 6 0 -4.641839 -0.431348 -1.146330 23 6 0 -3.796839 -1.453649 -0.627253 24 6 0 -3.840296 -1.380229 0.782476 25 1 0 1.237981 -0.076983 2.101464 26 1 0 2.674652 -2.064390 2.167149 27 1 0 3.319725 -3.216287 0.040045 28 1 0 2.664374 -2.127857 -2.117693 29 1 0 1.226616 -0.140389 -2.104483 30 1 0 4.939096 -0.005519 -2.146313 31 1 0 5.879508 -1.106072 0.115043 32 1 0 4.807522 0.217018 2.188985 33 1 0 3.202098 2.140922 1.204955 34 1 0 3.282275 2.000786 -1.463315 35 1 0 -1.237981 0.076983 -2.101464 36 1 0 -1.226616 0.140389 2.104483 37 1 0 -2.674652 2.064390 -2.167149 38 1 0 -2.664374 2.127857 2.117693 39 1 0 -3.319725 3.216287 -0.040045 40 1 0 -4.939096 0.005519 2.146313 41 1 0 -5.879508 1.106072 -0.115043 42 1 0 -4.807522 -0.217018 -2.188985 43 1 0 -3.202098 -2.140922 -1.204955 44 1 0 -3.282275 -2.000786 1.463315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.553728 0.000000 3 C 2.111238 1.464906 0.000000 4 C 2.050676 2.498405 1.401107 0.000000 5 C 2.048650 2.901160 2.436586 1.416598 0.000000 6 C 2.050465 2.498408 2.768110 2.423692 1.416805 7 C 2.111560 1.464865 2.351689 2.768276 2.436802 8 C 2.069807 4.328592 4.148811 4.015556 3.603286 9 C 2.077019 4.625153 3.986750 3.543296 3.340343 10 C 2.066593 4.281710 3.405282 3.264308 3.637231 11 C 2.066314 3.724584 3.216685 3.628475 4.056964 12 C 2.067924 3.758452 3.715941 4.066041 4.037950 13 C 3.795101 1.342610 2.504190 3.711569 4.208200 14 C 4.804301 2.504190 3.877013 4.966788 5.177164 15 C 4.804053 2.504010 3.082169 4.355193 5.176965 16 Fe 6.328193 3.795101 4.804301 5.910517 6.407060 17 C 5.910517 3.711569 4.966788 6.183279 6.506465 18 C 5.910584 3.711557 4.355408 5.688460 6.506415 19 C 6.407060 4.208200 5.177164 6.506465 7.102727 20 C 7.932444 5.417504 6.122723 7.083540 7.708791 21 C 8.375506 5.826608 6.786865 7.810353 8.276870 22 C 7.864211 5.353678 6.481765 7.386093 7.621583 23 C 7.042615 4.568790 5.568987 6.308384 6.527670 24 C 7.090631 4.615809 5.313920 6.092137 6.591637 25 H 2.853043 2.211244 1.082707 2.134438 3.400545 26 H 2.772015 3.472825 2.158760 1.081564 2.162396 27 H 2.821089 3.977338 3.419666 2.178857 1.079325 28 H 2.771992 3.472770 3.838908 3.399417 2.162613 29 H 2.854123 2.211145 3.326418 3.840806 3.400768 30 H 2.828218 4.865791 4.894224 4.676486 3.965861 31 H 2.832516 5.351711 4.625814 3.878620 3.492991 32 H 2.822436 4.784911 3.647324 3.390913 4.022237 33 H 2.814721 3.792385 3.297819 4.021285 4.711669 34 H 2.815613 3.852774 4.172699 4.746451 4.679119 35 H 4.877756 2.814436 4.272319 5.144899 5.056680 36 H 4.876811 2.813970 2.890821 4.033728 5.056227 37 H 6.675549 4.589639 5.922784 7.083127 7.264462 38 H 6.675452 4.589526 5.000098 6.307377 7.264300 39 H 7.402556 5.274035 6.209257 7.556614 8.172686 40 H 8.368208 5.935326 6.447085 7.433011 8.215779 41 H 9.143870 6.623517 7.597891 8.699613 9.199667 42 H 8.243719 5.823055 7.079172 7.969957 8.059033 43 H 6.684172 4.370001 5.405349 5.960162 5.966770 44 H 6.777232 4.460153 4.892824 5.515723 6.096371 6 7 8 9 10 6 C 0.000000 7 C 1.401121 0.000000 8 C 3.264950 3.451713 0.000000 9 C 3.583506 4.021996 1.417222 0.000000 10 C 4.036663 4.131764 2.293412 1.416523 0.000000 11 C 4.043818 3.666470 2.295507 2.297924 1.424277 12 C 3.589126 3.204653 1.423349 2.296778 2.294154 13 C 3.711557 2.504010 5.417504 5.826608 5.353678 14 C 4.355408 3.082169 6.122723 6.786865 6.481765 15 C 4.966674 3.876750 6.541027 6.765962 6.044562 16 Fe 5.910584 4.804053 7.932444 8.375506 7.864211 17 C 5.688460 4.355193 7.083540 7.810353 7.386093 18 C 6.183268 4.966674 7.459307 7.791982 6.993952 19 C 6.506415 5.176965 7.708791 8.276870 7.621583 20 C 7.459307 6.541027 9.714397 9.980798 9.381824 21 C 7.791982 6.765962 9.980798 10.434567 9.926086 22 C 6.993952 6.044562 9.381824 9.926086 9.601418 23 C 6.050537 5.283621 8.704049 9.110692 8.826670 24 C 6.384741 5.636945 8.926880 9.148511 8.681061 25 H 3.840526 3.326235 4.768273 4.474285 3.571685 26 H 3.399417 3.839094 4.555618 3.761565 3.337754 27 H 2.179184 3.419956 3.973648 3.505788 4.034488 28 H 1.081516 2.158729 3.330816 3.828713 4.594970 29 H 2.134333 1.082664 3.642368 4.531158 4.749570 30 H 3.394354 3.730565 1.077229 2.229001 3.334774 31 H 3.948182 4.683027 2.227872 1.077475 2.226889 32 H 4.709284 4.865069 3.334786 2.228175 1.077273 33 H 4.711672 4.090166 3.336013 3.338928 2.235830 34 H 3.951722 3.272301 2.233960 3.337636 3.334937 35 H 4.034365 2.891384 6.029732 6.806630 6.726516 36 H 5.144639 4.271852 6.769357 6.768677 5.953275 37 H 6.307485 4.999995 7.658662 8.515558 8.196158 38 H 7.083029 5.922589 8.265168 8.485496 7.563229 39 H 7.556515 6.209015 8.609776 9.213192 8.517622 40 H 8.099227 7.183328 10.199365 10.366985 9.642386 41 H 8.668261 7.562694 10.669200 11.175403 10.618148 42 H 7.269187 6.304580 9.589890 10.265348 10.041670 43 H 5.430869 4.833522 8.284538 8.710307 8.583267 44 H 6.110305 5.535538 8.719502 8.782700 8.295019 11 12 13 14 15 11 C 0.000000 12 C 1.412309 0.000000 13 C 4.568790 4.615809 0.000000 14 C 5.568987 5.313920 1.464906 0.000000 15 C 5.283621 5.636945 1.464865 2.351689 0.000000 16 Fe 7.042615 7.090631 2.553728 2.111238 2.111560 17 C 6.308384 6.092137 2.498405 1.401107 2.768276 18 C 6.050537 6.384741 2.498408 2.768110 1.401121 19 C 6.527670 6.591637 2.901160 2.436586 2.436802 20 C 8.704049 8.926880 4.328592 4.148811 3.451713 21 C 9.110692 9.148511 4.625153 3.986750 4.021996 22 C 8.826670 8.681061 4.281710 3.405282 4.131764 23 C 8.227401 8.147441 3.724584 3.216685 3.666470 24 C 8.147441 8.310277 3.758452 3.715941 3.204653 25 H 3.326242 4.148810 2.814436 4.272319 2.891384 26 H 4.000898 4.682352 4.589639 5.922784 4.999995 27 H 4.730830 4.698457 5.274035 6.209257 6.209015 28 H 4.652354 3.933481 4.589526 5.000098 5.922589 29 H 4.075461 3.300197 2.813970 2.890821 4.271852 30 H 3.335654 2.233318 5.935326 6.447085 7.183328 31 H 3.339467 3.338506 6.623517 7.597891 7.562694 32 H 2.233773 3.334392 5.823055 7.079172 6.304580 33 H 1.076941 2.221674 4.370001 5.405349 4.833522 34 H 2.221399 1.077042 4.460153 4.892824 5.535538 35 H 5.889866 5.406207 2.211244 1.082707 3.326235 36 H 5.398330 5.961991 2.211145 3.326418 1.082664 37 H 7.075442 6.695516 3.472825 2.158760 3.839094 38 H 6.665077 7.161051 3.472770 3.838908 2.158729 39 H 7.361907 7.428877 3.977338 3.419666 3.419956 40 H 8.984497 9.356567 4.865791 4.894224 3.730565 41 H 9.711000 9.746549 5.351711 4.625814 4.683027 42 H 9.206376 8.905853 4.784911 3.647324 4.865069 43 H 8.078555 7.884942 3.792385 3.297819 4.090166 44 H 7.921236 8.197918 3.852774 4.172699 3.272301 16 17 18 19 20 16 Fe 0.000000 17 C 2.050676 0.000000 18 C 2.050465 2.423692 0.000000 19 C 2.048650 1.416598 1.416805 0.000000 20 C 2.069807 4.015556 3.264950 3.603286 0.000000 21 C 2.077019 3.543296 3.583506 3.340343 1.417222 22 C 2.066593 3.264308 4.036663 3.637231 2.293412 23 C 2.066314 3.628475 4.043818 4.056964 2.295507 24 C 2.067924 4.066041 3.589126 4.037950 1.423349 25 H 4.877756 5.144899 4.034365 5.056680 6.029732 26 H 6.675549 7.083127 6.307485 7.264462 7.658662 27 H 7.402556 7.556614 7.556515 8.172686 8.609776 28 H 6.675452 6.307377 7.083029 7.264300 8.265168 29 H 4.876811 4.033728 5.144639 5.056227 6.769357 30 H 8.368208 7.433011 8.099227 8.215779 10.199365 31 H 9.143870 8.699613 8.668261 9.199667 10.669200 32 H 8.243719 7.969957 7.269187 8.059033 9.589890 33 H 6.684172 5.960162 5.430869 5.966770 8.284538 34 H 6.777232 5.515723 6.110305 6.096371 8.719502 35 H 2.853043 2.134438 3.840526 3.400545 4.768273 36 H 2.854123 3.840806 2.134333 3.400768 3.642368 37 H 2.772015 1.081564 3.399417 2.162396 4.555618 38 H 2.771992 3.399417 1.081516 2.162613 3.330816 39 H 2.821089 2.178857 2.179184 1.079325 3.973648 40 H 2.828218 4.676486 3.394354 3.965861 1.077229 41 H 2.832516 3.878620 3.948182 3.492991 2.227872 42 H 2.822436 3.390913 4.709284 4.022237 3.334786 43 H 2.814721 4.021285 4.711672 4.711669 3.336013 44 H 2.815613 4.746451 3.951722 4.679119 2.233960 21 22 23 24 25 21 C 0.000000 22 C 1.416523 0.000000 23 C 2.297924 1.424277 0.000000 24 C 2.296778 2.294154 1.412309 0.000000 25 H 6.806630 6.726516 5.889866 5.406207 0.000000 26 H 8.515558 8.196158 7.075442 6.695516 2.453187 27 H 9.213192 8.517622 7.361907 7.428877 4.293989 28 H 8.485496 7.563229 6.665077 7.161051 4.903261 29 H 6.768677 5.953275 5.398330 5.961991 4.206440 30 H 10.366985 9.642386 8.984497 9.356567 5.634445 31 H 11.175403 10.618148 9.711000 9.746549 5.152540 32 H 10.265348 10.041670 9.206376 8.905853 3.582698 33 H 8.710307 8.583267 8.078555 7.884942 3.095252 34 H 8.782700 8.295019 7.921236 8.197918 4.604771 35 H 4.474285 3.571685 3.326242 4.148810 4.880440 36 H 4.531158 4.749570 4.075461 3.300197 2.474166 37 H 3.761565 3.337754 4.000898 4.682352 6.173753 38 H 3.828713 4.594970 4.652354 3.933481 4.482182 39 H 3.505788 4.034488 4.730830 4.698457 6.017007 40 H 2.229001 3.334774 3.335654 2.233318 6.177790 41 H 1.077475 2.226889 3.339467 3.338506 7.547925 42 H 2.228175 1.077273 2.233773 3.334392 7.414557 43 H 3.338928 2.235830 1.076941 2.221674 5.908177 44 H 3.337636 3.334937 2.221399 1.077042 4.953884 26 27 28 29 30 26 H 0.000000 27 H 2.503509 0.000000 28 H 4.285324 2.503997 0.000000 29 H 4.903614 4.294329 2.453030 0.000000 30 H 5.288914 4.208510 3.111190 3.715164 0.000000 31 H 3.924362 3.318301 4.045521 5.244830 2.685018 32 H 3.123209 4.314981 5.351542 5.602186 4.342999 33 H 4.346109 5.483661 5.436140 4.478760 4.342277 34 H 5.484080 5.429488 4.225601 3.036685 2.690130 35 H 6.173753 6.017007 4.482182 2.474166 6.177790 36 H 4.481614 6.016510 6.173452 4.879813 7.490431 37 H 8.027952 8.287932 6.788415 4.481614 7.890127 38 H 6.788415 8.287698 8.027774 6.173452 8.974731 39 H 8.287932 9.244822 8.287698 6.016510 9.111779 40 H 7.890127 9.111779 8.974731 7.490431 10.770582 41 H 9.403929 10.165271 9.352370 7.483885 11.063629 42 H 8.852774 8.945185 7.712692 6.035216 9.749006 43 H 6.775923 6.726114 5.937066 4.942144 8.469069 44 H 5.998700 6.862183 6.942795 6.043208 9.197905 31 32 33 34 35 31 H 0.000000 32 H 2.683460 0.000000 33 H 4.347344 2.692045 0.000000 34 H 4.346193 4.341371 2.673151 0.000000 35 H 7.547925 7.414557 5.908177 4.953884 0.000000 36 H 7.483885 6.035216 4.942144 6.043208 4.206440 37 H 9.403929 8.852774 6.775923 5.998700 2.453187 38 H 9.352370 7.712692 5.937066 6.942795 4.903261 39 H 10.165271 8.945185 6.726114 6.862183 4.293989 40 H 11.063629 9.749006 8.469069 9.197905 5.634445 41 H 11.967497 10.968663 9.235198 9.303581 5.152540 42 H 10.968663 10.573745 9.012920 8.419624 3.582698 43 H 9.235198 9.012920 8.071901 7.698545 3.095252 44 H 9.303581 8.419624 7.698545 8.226242 4.604771 36 37 38 39 40 36 H 0.000000 37 H 4.903614 0.000000 38 H 2.453030 4.285324 0.000000 39 H 4.294329 2.503509 2.503997 0.000000 40 H 3.715164 5.288914 3.111190 4.208510 0.000000 41 H 5.244830 3.924362 4.045521 3.318301 2.685018 42 H 5.602186 3.123209 5.351542 4.314981 4.342999 43 H 4.478760 4.346109 5.436140 5.483661 4.342277 44 H 3.036685 5.484080 4.225601 5.429488 2.690130 41 42 43 44 41 H 0.000000 42 H 2.683460 0.000000 43 H 4.347344 2.692045 0.000000 44 H 4.346193 4.341371 2.673151 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.138541 -0.401330 -0.001516 2 6 0 0.585880 -0.327693 0.003487 3 6 0 1.404310 -0.623681 1.181839 4 6 0 2.223336 -1.759332 1.232786 5 6 0 2.630501 -2.385748 0.029221 6 6 0 2.217729 -1.795067 -1.190636 7 6 0 1.398402 -0.658668 -1.169583 8 6 0 4.710405 0.313059 -1.143003 9 6 0 5.210351 -0.264005 0.050970 10 6 0 4.641839 0.431348 1.146330 11 6 0 3.796839 1.453649 0.627253 12 6 0 3.840296 1.380229 -0.782476 13 6 0 -0.585880 0.327693 -0.003487 14 6 0 -1.404310 0.623681 -1.181839 15 6 0 -1.398402 0.658668 1.169583 16 26 0 -3.138541 0.401330 0.001516 17 6 0 -2.223336 1.759332 -1.232786 18 6 0 -2.217729 1.795067 1.190636 19 6 0 -2.630501 2.385748 -0.029221 20 6 0 -4.710405 -0.313059 1.143003 21 6 0 -5.210351 0.264005 -0.050970 22 6 0 -4.641839 -0.431348 -1.146330 23 6 0 -3.796839 -1.453649 -0.627253 24 6 0 -3.840296 -1.380229 0.782476 25 1 0 1.237981 -0.076983 2.101464 26 1 0 2.674652 -2.064390 2.167149 27 1 0 3.319725 -3.216287 0.040045 28 1 0 2.664374 -2.127857 -2.117693 29 1 0 1.226616 -0.140389 -2.104483 30 1 0 4.939096 -0.005519 -2.146313 31 1 0 5.879508 -1.106072 0.115043 32 1 0 4.807522 0.217018 2.188985 33 1 0 3.202098 2.140922 1.204955 34 1 0 3.282275 2.000786 -1.463315 35 1 0 -1.237981 0.076983 -2.101464 36 1 0 -1.226616 0.140389 2.104483 37 1 0 -2.674652 2.064390 -2.167149 38 1 0 -2.664374 2.127857 2.117693 39 1 0 -3.319725 3.216287 -0.040045 40 1 0 -4.939096 0.005519 2.146313 41 1 0 -5.879508 1.106072 -0.115043 42 1 0 -4.807522 -0.217018 -2.188985 43 1 0 -3.202098 -2.140922 -1.204955 44 1 0 -3.282275 -2.000786 1.463315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6628854 0.1104469 0.1060553 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2958.6898018142 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2958.6444670310 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67374 LenP2D= 142074. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.32D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000033 0.000013 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(RwB97XD) = -3377.89435176 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67374 LenP2D= 142074. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.000180993 -0.000198321 0.000086065 2 6 -0.000059847 0.000039164 -0.000028363 3 6 0.000048414 0.000053002 0.000148013 4 6 -0.000060937 0.000048494 0.000113062 5 6 0.000021115 -0.000015729 -0.000073091 6 6 0.000079837 0.000013417 -0.000032556 7 6 0.000176127 0.000030558 -0.000189743 8 6 -0.000013767 -0.000002068 0.000040932 9 6 -0.000052849 0.000006674 -0.000067731 10 6 0.000041387 0.000010490 -0.000049800 11 6 -0.000045630 -0.000053354 -0.000031882 12 6 -0.000044166 0.000024723 0.000061755 13 6 0.000059847 -0.000039164 0.000028363 14 6 -0.000048414 -0.000053002 -0.000148013 15 6 -0.000176127 -0.000030558 0.000189743 16 26 0.000180993 0.000198321 -0.000086065 17 6 0.000060937 -0.000048494 -0.000113062 18 6 -0.000079837 -0.000013417 0.000032556 19 6 -0.000021115 0.000015729 0.000073091 20 6 0.000013767 0.000002068 -0.000040932 21 6 0.000052849 -0.000006674 0.000067731 22 6 -0.000041387 -0.000010490 0.000049800 23 6 0.000045630 0.000053354 0.000031882 24 6 0.000044166 -0.000024723 -0.000061755 25 1 -0.000036791 0.000026424 -0.000047938 26 1 0.000025355 -0.000014540 -0.000036721 27 1 -0.000029221 0.000008106 -0.000013009 28 1 0.000013707 -0.000036513 0.000032110 29 1 -0.000037164 0.000034310 0.000038999 30 1 -0.000010308 0.000011348 0.000002712 31 1 0.000022548 0.000018417 -0.000027726 32 1 0.000004512 -0.000031467 -0.000015722 33 1 0.000031258 -0.000027241 0.000048374 34 1 0.000018634 -0.000013988 0.000029227 35 1 0.000036791 -0.000026424 0.000047938 36 1 0.000037164 -0.000034310 -0.000038999 37 1 -0.000025355 0.000014540 0.000036721 38 1 -0.000013707 0.000036513 -0.000032110 39 1 0.000029221 -0.000008106 0.000013009 40 1 0.000010308 -0.000011348 -0.000002712 41 1 -0.000022548 -0.000018417 0.000027726 42 1 -0.000004512 0.000031467 0.000015722 43 1 -0.000031258 0.000027241 -0.000048374 44 1 -0.000018634 0.000013988 -0.000029227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198321 RMS 0.000062969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080693 RMS 0.000017927 Search for a local minimum. Step number 16 out of a maximum of 264 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 DE= -2.67D-06 DEPred=-1.13D-06 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 4.8665D+00 6.0990D-02 Trust test= 2.37D+00 RLast= 2.03D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00408 0.00637 0.01253 Eigenvalues --- 0.01606 0.02258 0.02279 0.02310 0.02512 Eigenvalues --- 0.02676 0.02714 0.03211 0.03248 0.03282 Eigenvalues --- 0.03284 0.03322 0.03496 0.03536 0.03540 Eigenvalues --- 0.03604 0.03614 0.03665 0.03682 0.03830 Eigenvalues --- 0.03843 0.03884 0.03901 0.03910 0.03944 Eigenvalues --- 0.03968 0.03975 0.03998 0.04103 0.04154 Eigenvalues --- 0.04181 0.04233 0.04258 0.04350 0.04368 Eigenvalues --- 0.04489 0.04560 0.04637 0.04667 0.04701 Eigenvalues --- 0.04714 0.04785 0.04855 0.05089 0.05115 Eigenvalues --- 0.05224 0.05273 0.05325 0.05582 0.05745 Eigenvalues --- 0.05844 0.05892 0.06382 0.06487 0.09212 Eigenvalues --- 0.09614 0.09842 0.10199 0.10298 0.11113 Eigenvalues --- 0.11624 0.11727 0.12383 0.12466 0.13503 Eigenvalues --- 0.13715 0.14085 0.14337 0.14833 0.15218 Eigenvalues --- 0.15991 0.16111 0.16495 0.17216 0.18424 Eigenvalues --- 0.18946 0.22759 0.23874 0.23924 0.24032 Eigenvalues --- 0.24373 0.24752 0.25494 0.25989 0.26907 Eigenvalues --- 0.27746 0.28031 0.29655 0.31633 0.32161 Eigenvalues --- 0.32237 0.33324 0.33538 0.36736 0.37187 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37235 0.37244 0.37278 0.37710 0.41593 Eigenvalues --- 0.43716 0.44525 0.47230 0.47397 0.50755 Eigenvalues --- 0.66723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.46181718D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.39317 -4.50728 1.23455 -0.04143 -0.07902 Iteration 1 RMS(Cart)= 0.00367036 RMS(Int)= 0.00002517 Iteration 2 RMS(Cart)= 0.00001941 RMS(Int)= 0.00001325 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001325 ClnCor: largest displacement from symmetrization is 3.60D-06 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98966 -0.00001 0.00046 0.00021 0.00069 3.99035 R2 3.87522 0.00000 0.00089 0.00005 0.00094 3.87615 R3 3.87139 -0.00001 0.00152 -0.00011 0.00140 3.87279 R4 3.87482 -0.00003 0.00117 -0.00007 0.00109 3.87591 R5 3.99027 -0.00006 0.00094 -0.00003 0.00094 3.99121 R6 3.91137 -0.00002 -0.00122 -0.00015 -0.00137 3.90999 R7 3.92500 -0.00002 -0.00057 -0.00008 -0.00068 3.92432 R8 3.90530 -0.00002 -0.00042 0.00020 -0.00024 3.90505 R9 3.90477 -0.00004 -0.00081 0.00010 -0.00070 3.90406 R10 3.90781 -0.00004 -0.00094 -0.00006 -0.00101 3.90681 R11 2.76827 0.00002 -0.00005 0.00005 -0.00002 2.76825 R12 2.76819 0.00002 -0.00010 0.00012 -0.00001 2.76818 R13 2.53717 -0.00008 -0.00018 0.00017 -0.00001 2.53716 R14 2.64771 0.00002 -0.00020 0.00019 -0.00001 2.64770 R15 2.04602 -0.00002 -0.00001 0.00006 0.00005 2.04607 R16 2.67698 0.00006 0.00003 0.00004 0.00007 2.67705 R17 2.04386 -0.00001 -0.00008 0.00005 -0.00003 2.04383 R18 2.67737 -0.00003 -0.00022 0.00010 -0.00011 2.67727 R19 2.03963 -0.00003 -0.00016 0.00008 -0.00008 2.03955 R20 2.64773 0.00003 -0.00023 0.00001 -0.00021 2.64753 R21 2.04377 -0.00002 -0.00007 0.00004 -0.00003 2.04374 R22 2.04594 -0.00001 0.00003 0.00002 0.00005 2.04599 R23 2.67816 -0.00003 -0.00017 0.00008 -0.00005 2.67812 R24 2.68974 0.00000 -0.00017 0.00017 -0.00002 2.68972 R25 2.03567 -0.00001 -0.00003 0.00002 0.00000 2.03566 R26 2.67684 0.00003 0.00008 0.00004 0.00014 2.67698 R27 2.03613 -0.00001 -0.00004 0.00002 -0.00002 2.03611 R28 2.69149 -0.00001 -0.00016 0.00010 -0.00005 2.69144 R29 2.03575 -0.00001 -0.00009 0.00005 -0.00004 2.03571 R30 2.66888 -0.00001 0.00001 0.00004 0.00006 2.66894 R31 2.03512 -0.00001 -0.00004 0.00003 -0.00001 2.03512 R32 2.03531 -0.00003 -0.00014 0.00008 -0.00007 2.03525 R33 2.76827 0.00002 -0.00005 0.00005 -0.00002 2.76825 R34 2.76819 0.00002 -0.00010 0.00012 -0.00001 2.76818 R35 3.98966 -0.00001 0.00046 0.00021 0.00069 3.99035 R36 2.64771 0.00002 -0.00020 0.00019 -0.00001 2.64770 R37 2.04602 -0.00002 -0.00001 0.00006 0.00005 2.04607 R38 3.99027 -0.00006 0.00094 -0.00003 0.00094 3.99121 R39 2.64773 0.00003 -0.00023 0.00002 -0.00021 2.64753 R40 2.04594 -0.00001 0.00003 0.00002 0.00005 2.04599 R41 3.87522 0.00000 0.00089 0.00005 0.00094 3.87615 R42 3.87482 -0.00003 0.00117 -0.00007 0.00109 3.87591 R43 3.87139 -0.00001 0.00152 -0.00011 0.00140 3.87279 R44 3.91137 -0.00002 -0.00122 -0.00015 -0.00137 3.90999 R45 3.92500 -0.00002 -0.00057 -0.00008 -0.00068 3.92432 R46 3.90530 -0.00002 -0.00042 0.00020 -0.00024 3.90505 R47 3.90477 -0.00004 -0.00081 0.00010 -0.00070 3.90406 R48 3.90781 -0.00004 -0.00094 -0.00006 -0.00101 3.90681 R49 2.67698 0.00006 0.00003 0.00004 0.00007 2.67705 R50 2.04386 -0.00001 -0.00008 0.00005 -0.00003 2.04383 R51 2.67737 -0.00003 -0.00022 0.00010 -0.00011 2.67727 R52 2.04377 -0.00002 -0.00007 0.00004 -0.00003 2.04374 R53 2.03963 -0.00003 -0.00016 0.00008 -0.00008 2.03955 R54 2.67816 -0.00003 -0.00017 0.00008 -0.00005 2.67812 R55 2.68974 0.00000 -0.00017 0.00017 -0.00002 2.68972 R56 2.03567 -0.00001 -0.00003 0.00002 0.00000 2.03566 R57 2.67684 0.00003 0.00008 0.00004 0.00014 2.67698 R58 2.03613 -0.00001 -0.00004 0.00002 -0.00002 2.03611 R59 2.69149 -0.00001 -0.00016 0.00010 -0.00005 2.69144 R60 2.03575 -0.00001 -0.00009 0.00005 -0.00004 2.03571 R61 2.66888 -0.00001 0.00001 0.00004 0.00006 2.66894 R62 2.03512 -0.00001 -0.00004 0.00003 -0.00001 2.03512 R63 2.03531 -0.00003 -0.00014 0.00008 -0.00007 2.03525 A1 1.25126 0.00002 -0.00039 0.00003 -0.00038 1.25088 A2 1.45512 0.00003 -0.00065 0.00006 -0.00060 1.45452 A3 1.18131 0.00003 -0.00059 0.00008 -0.00054 1.18077 A4 2.89308 -0.00003 -0.00294 -0.00092 -0.00388 2.88919 A5 2.51865 0.00001 0.00342 0.00086 0.00431 2.52296 A6 1.90567 -0.00002 0.00190 0.00047 0.00239 1.90806 A7 1.75756 -0.00003 -0.00107 -0.00038 -0.00143 1.75614 A8 2.19095 -0.00004 -0.00321 -0.00101 -0.00422 2.18674 A9 1.26455 0.00002 -0.00058 0.00008 -0.00050 1.26405 A10 1.45500 0.00002 -0.00073 0.00012 -0.00062 1.45438 A11 2.68927 0.00002 0.00392 0.00105 0.00499 2.69426 A12 2.06434 0.00001 0.00334 0.00076 0.00412 2.06845 A13 1.83088 -0.00002 0.00110 0.00015 0.00125 1.83212 A14 2.15738 -0.00003 -0.00156 -0.00058 -0.00214 2.15524 A15 1.25127 0.00001 -0.00055 0.00006 -0.00049 1.25078 A16 2.13049 0.00000 0.00250 0.00070 0.00320 2.13369 A17 1.88707 -0.00001 0.00164 0.00029 0.00192 1.88900 A18 2.16802 -0.00002 -0.00016 -0.00021 -0.00037 2.16765 A19 2.80540 -0.00002 -0.00154 -0.00057 -0.00213 2.80327 A20 2.75007 0.00001 0.00240 0.00078 0.00318 2.75325 A21 1.82949 -0.00001 0.00013 -0.00003 0.00008 1.82957 A22 2.10313 -0.00003 -0.00077 -0.00038 -0.00115 2.10198 A23 2.74570 -0.00003 -0.00123 -0.00050 -0.00173 2.74397 A24 2.76449 0.00002 0.00152 0.00048 0.00200 2.76649 A25 2.11645 0.00001 0.00110 0.00031 0.00141 2.11785 A26 1.94210 -0.00003 -0.00231 -0.00077 -0.00310 1.93900 A27 2.57563 -0.00004 -0.00260 -0.00087 -0.00347 2.57215 A28 2.84327 0.00001 0.00123 0.00036 0.00158 2.84485 A29 2.14157 0.00000 0.00092 0.00028 0.00120 2.14277 A30 1.74746 -0.00002 -0.00081 -0.00033 -0.00114 1.74632 A31 1.17539 0.00001 0.00030 0.00000 0.00032 1.17572 A32 1.17670 0.00001 0.00029 0.00001 0.00032 1.17702 A33 1.17577 0.00001 0.00015 0.00003 0.00019 1.17596 A34 1.17459 0.00000 0.00017 0.00012 0.00029 1.17488 A35 1.17643 0.00001 0.00024 0.00004 0.00029 1.17672 A36 1.86357 0.00002 -0.00064 0.00015 -0.00051 1.86307 A37 2.20236 -0.00001 0.00041 -0.00012 0.00029 2.20265 A38 2.20213 -0.00001 0.00011 -0.00004 0.00008 2.20221 A39 1.55758 -0.00003 0.00057 -0.00016 0.00043 1.55801 A40 2.15207 0.00002 -0.00069 0.00012 -0.00058 2.15149 A41 2.11719 -0.00002 0.00031 -0.00002 0.00033 2.11752 A42 2.08906 0.00001 -0.00025 0.00001 -0.00024 2.08882 A43 2.05803 0.00001 -0.00007 0.00003 -0.00006 2.05797 A44 2.11827 0.00001 -0.00081 0.00022 -0.00060 2.11767 A45 2.08925 0.00000 0.00003 -0.00004 -0.00003 2.08922 A46 2.09896 0.00000 -0.00020 0.00008 -0.00008 2.09888 A47 2.08211 0.00000 0.00008 -0.00001 0.00007 2.08218 A48 2.19835 0.00002 0.00024 0.00019 0.00042 2.19876 A49 2.05264 0.00001 -0.00030 0.00008 -0.00023 2.05241 A50 2.11214 0.00001 0.00037 -0.00007 0.00032 2.11246 A51 2.11237 -0.00002 -0.00002 0.00001 -0.00002 2.11235 A52 2.11858 0.00002 -0.00081 0.00019 -0.00063 2.11795 A53 2.08929 0.00000 0.00004 0.00002 0.00006 2.08934 A54 2.08222 0.00000 0.00006 -0.00002 0.00004 2.08227 A55 2.09896 0.00000 -0.00018 0.00003 -0.00015 2.09881 A56 1.55738 -0.00001 0.00041 -0.00010 0.00034 1.55772 A57 2.15328 0.00001 -0.00079 0.00007 -0.00072 2.15255 A58 2.11723 0.00000 0.00043 -0.00005 0.00039 2.11762 A59 2.08902 -0.00001 -0.00041 0.00004 -0.00038 2.08864 A60 2.05790 0.00002 0.00006 0.00002 0.00008 2.05798 A61 2.18071 0.00001 0.00031 0.00003 0.00035 2.18106 A62 1.88341 0.00000 0.00000 0.00006 0.00004 1.88345 A63 2.20106 -0.00001 -0.00004 -0.00003 -0.00006 2.20100 A64 2.19867 0.00001 0.00005 -0.00003 0.00002 2.19869 A65 2.17647 0.00002 0.00033 0.00017 0.00050 2.17697 A66 1.88599 0.00000 0.00008 -0.00004 0.00005 1.88604 A67 2.19864 0.00001 -0.00002 0.00003 0.00001 2.19865 A68 2.19803 -0.00001 -0.00006 0.00002 -0.00005 2.19798 A69 2.17644 0.00001 0.00075 0.00020 0.00095 2.17740 A70 1.88455 -0.00001 -0.00014 0.00001 -0.00014 1.88441 A71 2.20066 0.00002 0.00000 -0.00002 -0.00002 2.20064 A72 2.19788 -0.00001 0.00016 0.00001 0.00017 2.19805 A73 2.16542 0.00000 -0.00027 0.00009 -0.00017 2.16525 A74 1.88411 0.00001 0.00009 0.00006 0.00014 1.88426 A75 2.20210 0.00000 0.00001 -0.00003 -0.00003 2.20208 A76 2.19644 -0.00001 -0.00011 -0.00003 -0.00013 2.19631 A77 2.16432 0.00000 -0.00012 0.00004 -0.00008 2.16425 A78 1.88664 0.00000 -0.00003 -0.00009 -0.00010 1.88654 A79 2.20011 -0.00001 0.00009 0.00004 0.00011 2.20023 A80 2.19579 0.00001 -0.00008 0.00006 -0.00003 2.19576 A81 2.20236 -0.00001 0.00041 -0.00012 0.00029 2.20265 A82 2.20213 -0.00001 0.00011 -0.00004 0.00008 2.20221 A83 1.86357 0.00002 -0.00064 0.00015 -0.00051 1.86307 A84 1.55758 -0.00003 0.00057 -0.00016 0.00043 1.55801 A85 2.11719 -0.00002 0.00031 -0.00002 0.00033 2.11752 A86 2.08906 0.00001 -0.00025 0.00001 -0.00024 2.08882 A87 2.15207 0.00002 -0.00069 0.00012 -0.00058 2.15149 A88 2.05803 0.00001 -0.00007 0.00003 -0.00006 2.05797 A89 1.55738 -0.00001 0.00041 -0.00010 0.00034 1.55772 A90 2.11723 0.00000 0.00043 -0.00005 0.00039 2.11762 A91 2.08902 -0.00001 -0.00041 0.00004 -0.00038 2.08864 A92 2.15328 0.00001 -0.00079 0.00007 -0.00072 2.15255 A93 2.05790 0.00002 0.00006 0.00002 0.00008 2.05798 A94 1.18131 0.00003 -0.00059 0.00008 -0.00054 1.18077 A95 1.45512 0.00003 -0.00065 0.00006 -0.00060 1.45452 A96 1.25126 0.00002 -0.00039 0.00003 -0.00038 1.25088 A97 2.89308 -0.00003 -0.00294 -0.00092 -0.00388 2.88919 A98 2.51865 0.00001 0.00342 0.00086 0.00431 2.52296 A99 1.90567 -0.00002 0.00190 0.00047 0.00239 1.90806 A100 1.75756 -0.00003 -0.00107 -0.00038 -0.00143 1.75614 A101 2.19095 -0.00004 -0.00321 -0.00101 -0.00422 2.18674 A102 1.45500 0.00002 -0.00073 0.00012 -0.00062 1.45438 A103 1.25127 0.00001 -0.00055 0.00006 -0.00049 1.25078 A104 1.94210 -0.00003 -0.00231 -0.00077 -0.00310 1.93900 A105 2.57563 -0.00004 -0.00260 -0.00087 -0.00347 2.57215 A106 2.84327 0.00001 0.00123 0.00036 0.00158 2.84485 A107 2.14157 0.00000 0.00092 0.00028 0.00120 2.14277 A108 1.74746 -0.00002 -0.00081 -0.00033 -0.00114 1.74632 A109 1.26455 0.00002 -0.00058 0.00008 -0.00050 1.26405 A110 2.68927 0.00002 0.00392 0.00105 0.00499 2.69426 A111 2.06434 0.00001 0.00334 0.00076 0.00412 2.06845 A112 1.83088 -0.00002 0.00110 0.00015 0.00125 1.83212 A113 2.15738 -0.00003 -0.00156 -0.00058 -0.00214 2.15524 A114 1.82949 -0.00001 0.00013 -0.00003 0.00008 1.82957 A115 2.10313 -0.00003 -0.00077 -0.00038 -0.00115 2.10198 A116 2.74570 -0.00003 -0.00123 -0.00050 -0.00173 2.74397 A117 2.76449 0.00002 0.00152 0.00048 0.00200 2.76649 A118 2.11645 0.00001 0.00110 0.00031 0.00141 2.11785 A119 2.13049 0.00000 0.00250 0.00070 0.00320 2.13369 A120 1.88707 -0.00001 0.00164 0.00029 0.00192 1.88900 A121 2.16802 -0.00002 -0.00016 -0.00021 -0.00037 2.16765 A122 2.80540 -0.00002 -0.00154 -0.00057 -0.00213 2.80327 A123 2.75007 0.00001 0.00240 0.00078 0.00318 2.75325 A124 1.17539 0.00001 0.00030 0.00000 0.00032 1.17572 A125 1.17670 0.00001 0.00029 0.00001 0.00032 1.17702 A126 1.17577 0.00001 0.00015 0.00003 0.00019 1.17596 A127 1.17459 0.00000 0.00017 0.00012 0.00029 1.17488 A128 1.17643 0.00001 0.00024 0.00004 0.00029 1.17672 A129 2.08925 0.00000 0.00003 -0.00004 -0.00003 2.08922 A130 2.09896 0.00000 -0.00020 0.00008 -0.00008 2.09888 A131 2.11827 0.00001 -0.00081 0.00022 -0.00060 2.11767 A132 2.08211 -0.00001 0.00008 -0.00001 0.00007 2.08218 A133 2.08929 0.00000 0.00004 0.00002 0.00006 2.08934 A134 2.09896 0.00000 -0.00018 0.00003 -0.00015 2.09881 A135 2.11858 0.00002 -0.00081 0.00019 -0.00063 2.11795 A136 2.08222 0.00000 0.00006 -0.00002 0.00004 2.08227 A137 2.19835 0.00002 0.00024 0.00019 0.00042 2.19876 A138 2.05264 0.00001 -0.00030 0.00008 -0.00023 2.05241 A139 2.11214 0.00001 0.00037 -0.00007 0.00032 2.11246 A140 2.11237 -0.00002 -0.00002 0.00001 -0.00002 2.11235 A141 2.18071 0.00001 0.00031 0.00003 0.00035 2.18106 A142 1.88341 0.00000 0.00000 0.00006 0.00004 1.88345 A143 2.20106 -0.00001 -0.00004 -0.00003 -0.00006 2.20100 A144 2.19867 0.00001 0.00005 -0.00003 0.00002 2.19869 A145 2.17647 0.00002 0.00033 0.00017 0.00050 2.17697 A146 1.88599 0.00000 0.00008 -0.00004 0.00005 1.88604 A147 2.19864 0.00001 -0.00002 0.00003 0.00001 2.19865 A148 2.19803 -0.00001 -0.00006 0.00002 -0.00005 2.19798 A149 2.17644 0.00001 0.00075 0.00020 0.00095 2.17740 A150 1.88455 -0.00001 -0.00014 0.00001 -0.00014 1.88441 A151 2.20066 0.00002 0.00000 -0.00002 -0.00002 2.20064 A152 2.19788 -0.00001 0.00016 0.00001 0.00017 2.19805 A153 2.16542 0.00000 -0.00027 0.00009 -0.00017 2.16525 A154 1.88411 0.00001 0.00009 0.00006 0.00014 1.88426 A155 2.20210 0.00000 0.00001 -0.00003 -0.00003 2.20208 A156 2.19644 -0.00001 -0.00011 -0.00003 -0.00013 2.19631 A157 2.16432 0.00000 -0.00012 0.00004 -0.00008 2.16425 A158 1.88664 0.00000 -0.00003 -0.00009 -0.00010 1.88654 A159 2.20011 -0.00001 0.00009 0.00004 0.00011 2.20023 A160 2.19579 0.00001 -0.00008 0.00006 -0.00003 2.19576 A161 3.38099 0.00003 0.00052 0.00039 0.00091 3.38191 A162 3.20246 0.00001 -0.00154 -0.00022 -0.00176 3.20070 A163 2.90765 -0.00002 -0.00404 -0.00107 -0.00512 2.90253 A164 3.45908 0.00003 0.00315 0.00098 0.00413 3.46321 D1 -1.63941 0.00000 0.00001 -0.00006 -0.00006 -1.63947 D2 2.44922 0.00001 0.00019 0.00000 0.00018 2.44939 D3 -0.94526 -0.00001 -0.00017 -0.00003 -0.00020 -0.94546 D4 -3.13982 0.00000 0.00001 0.00003 0.00004 -3.13978 D5 -0.29232 0.00000 -0.00032 -0.00002 -0.00034 -0.29265 D6 -2.48687 0.00001 -0.00014 0.00004 -0.00010 -2.48698 D7 1.25554 0.00000 -0.01066 -0.00239 -0.01300 1.24253 D8 -0.93902 0.00001 -0.01049 -0.00234 -0.01277 -0.95179 D9 2.97188 -0.00002 -0.00161 -0.00042 -0.00205 2.96982 D10 0.77732 -0.00001 -0.00144 -0.00037 -0.00182 0.77550 D11 2.53543 0.00001 0.00061 0.00024 0.00085 2.53628 D12 0.34087 0.00002 0.00078 0.00030 0.00108 0.34195 D13 1.82158 0.00002 0.00108 0.00042 0.00150 1.82308 D14 -0.37297 0.00003 0.00125 0.00048 0.00173 -0.37124 D15 1.21876 0.00002 -0.00036 0.00007 -0.00030 1.21846 D16 -0.97580 0.00003 -0.00019 0.00013 -0.00007 -0.97586 D17 2.50285 -0.00003 0.00045 -0.00010 0.00035 2.50320 D18 -3.10448 -0.00002 0.00033 -0.00011 0.00022 -3.10427 D19 0.96890 -0.00002 0.00289 0.00023 0.00316 0.97206 D20 0.48274 0.00000 0.00189 0.00037 0.00226 0.48499 D21 -0.22897 0.00000 0.00191 0.00046 0.00236 -0.22661 D22 -0.92011 0.00000 0.00043 0.00013 0.00056 -0.91956 D23 -2.69529 0.00002 0.00496 0.00141 0.00637 -2.68892 D24 -2.51460 0.00000 -0.00041 0.00004 -0.00041 -2.51501 D25 2.51489 -0.00002 0.00001 -0.00003 -0.00004 2.51485 D26 0.69792 0.00001 0.00354 0.00099 0.00454 0.70245 D27 -0.03000 0.00002 0.00298 0.00092 0.00389 -0.02611 D28 -0.74896 0.00000 0.00171 0.00067 0.00237 -0.74659 D29 -1.30561 -0.00001 -0.00302 -0.00033 -0.00332 -1.30893 D30 1.26596 0.00001 0.00658 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-0.00017 0.00005 -0.00014 2.76141 D247 -0.03648 0.00000 0.00000 -0.00007 -0.00008 -0.03657 D248 -3.06151 0.00000 -0.00041 -0.00028 -0.00069 -3.06221 D249 2.93399 -0.00001 -0.00059 0.00018 -0.00041 2.93358 D250 -0.09104 -0.00001 -0.00100 -0.00002 -0.00102 -0.09206 D251 0.03695 0.00000 0.00017 -0.00002 0.00015 0.03709 D252 3.06196 0.00000 0.00060 0.00018 0.00078 3.06274 D253 -2.93447 0.00000 0.00069 -0.00020 0.00049 -2.93398 D254 0.09055 0.00000 0.00112 0.00000 0.00113 0.09167 D255 -0.01135 -0.00001 -0.00035 0.00015 -0.00021 -0.01156 D256 -3.11963 -0.00001 -0.00035 -0.00014 -0.00050 -3.12012 D257 3.11953 0.00000 0.00026 0.00015 0.00041 3.11994 D258 0.01125 -0.00001 0.00026 -0.00014 0.00012 0.01137 D259 0.00745 0.00001 0.00034 -0.00012 0.00023 0.00768 D260 3.11216 0.00000 -0.00005 -0.00003 -0.00007 3.11209 D261 -3.12345 0.00000 -0.00027 -0.00012 -0.00038 -3.12383 D262 -0.01874 0.00000 -0.00066 -0.00003 -0.00069 -0.01943 D263 0.01093 0.00000 0.00022 -0.00013 0.00010 0.01103 D264 -3.11693 0.00000 -0.00046 -0.00021 -0.00066 -3.11759 D265 3.11921 0.00001 0.00023 0.00017 0.00039 3.11961 D266 -0.00864 0.00001 -0.00045 0.00009 -0.00037 -0.00901 D267 -0.00631 0.00000 -0.00001 0.00005 0.00004 -0.00627 D268 -3.11438 0.00000 0.00042 0.00001 0.00043 -3.11395 D269 3.12157 0.00000 0.00067 0.00013 0.00080 3.12237 D270 0.01350 0.00000 0.00109 0.00009 0.00118 0.01469 D271 -0.00070 0.00000 -0.00020 0.00004 -0.00017 -0.00087 D272 -3.10553 0.00000 0.00018 -0.00005 0.00013 -3.10540 D273 3.10750 0.00000 -0.00063 0.00008 -0.00055 3.10695 D274 0.00267 0.00001 -0.00024 -0.00001 -0.00025 0.00242 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.018168 0.001800 NO RMS Displacement 0.003676 0.001200 NO Predicted change in Energy=-1.859020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.138956 -0.402686 0.000789 2 6 0 0.585498 -0.328360 0.004324 3 6 0 1.403454 -0.623221 1.183272 4 6 0 2.222009 -1.759107 1.236360 5 6 0 2.629553 -2.387481 0.033900 6 6 0 2.217578 -1.798179 -1.186828 7 6 0 1.398689 -0.661570 -1.167641 8 6 0 4.704875 0.316380 -1.144606 9 6 0 5.210400 -0.262731 0.045992 10 6 0 4.645089 0.429090 1.145338 11 6 0 3.796594 1.451313 0.631912 12 6 0 3.834706 1.381478 -0.778186 13 6 0 -0.585498 0.328360 -0.004324 14 6 0 -1.403454 0.623221 -1.183272 15 6 0 -1.398689 0.661570 1.167641 16 26 0 -3.138956 0.402686 -0.000789 17 6 0 -2.222009 1.759107 -1.236360 18 6 0 -2.217578 1.798179 1.186828 19 6 0 -2.629553 2.387481 -0.033900 20 6 0 -4.704875 -0.316380 1.144606 21 6 0 -5.210400 0.262731 -0.045992 22 6 0 -4.645089 -0.429090 -1.145338 23 6 0 -3.796594 -1.451313 -0.631912 24 6 0 -3.834706 -1.381478 0.778186 25 1 0 1.237047 -0.074994 2.102001 26 1 0 2.672902 -2.062692 2.171388 27 1 0 3.317912 -3.218666 0.046012 28 1 0 2.664752 -2.131995 -2.113241 29 1 0 1.227825 -0.144124 -2.103201 30 1 0 4.930454 0.000747 -2.149548 31 1 0 5.881330 -1.103713 0.105429 32 1 0 4.815683 0.212845 2.186783 33 1 0 3.202752 2.136065 1.213513 34 1 0 3.273032 2.002794 -1.455262 35 1 0 -1.237047 0.074994 -2.102001 36 1 0 -1.227825 0.144124 2.103201 37 1 0 -2.672902 2.062692 -2.171388 38 1 0 -2.664752 2.131995 2.113241 39 1 0 -3.317912 3.218666 -0.046012 40 1 0 -4.930454 -0.000747 2.149548 41 1 0 -5.881330 1.103713 -0.105429 42 1 0 -4.815683 -0.212845 -2.186783 43 1 0 -3.202752 -2.136065 -1.213513 44 1 0 -3.273032 -2.002794 1.455262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.554542 0.000000 3 C 2.111604 1.464894 0.000000 4 C 2.051172 2.498623 1.401103 0.000000 5 C 2.049391 2.901554 2.436594 1.416635 0.000000 6 C 2.051042 2.498579 2.767797 2.423507 1.416749 7 C 2.112056 1.464858 2.351230 2.767971 2.436698 8 C 2.069079 4.324928 4.147439 4.017620 3.606481 9 C 2.076658 4.625555 3.989511 3.547760 3.342975 10 C 2.066465 4.284382 3.408372 3.266161 3.637410 11 C 2.065941 3.724546 3.214780 3.626496 4.056593 12 C 2.067392 3.754094 3.711755 4.064783 4.039423 13 C 3.795526 1.342605 2.504360 3.711996 4.208778 14 C 4.804995 2.504360 3.877225 4.967302 5.177932 15 C 4.804623 2.504050 3.082683 4.355898 5.177722 16 Fe 6.329361 3.795526 4.804995 5.911331 6.407959 17 C 5.911331 3.711996 4.967302 6.183969 6.507335 18 C 5.911257 3.711835 4.356038 5.689172 6.507202 19 C 6.407959 4.208778 5.177932 6.507335 7.103736 20 C 7.927261 5.411879 6.116153 7.076129 7.701751 21 C 8.375961 5.826178 6.785209 7.808518 8.276163 22 C 7.868016 5.356390 6.484210 7.389078 7.625374 23 C 7.042854 4.568211 5.569661 6.309419 6.528023 24 C 7.084797 4.609352 5.308235 6.085747 6.584272 25 H 2.853021 2.211100 1.082732 2.134414 3.400546 26 H 2.772062 3.472942 2.158692 1.081547 2.162456 27 H 2.822023 3.977649 3.419772 2.179046 1.079283 28 H 2.772094 3.472820 3.838525 3.399249 2.162575 29 H 2.854129 2.210924 3.325850 3.840474 3.400690 30 H 2.827750 4.860670 4.892520 4.679437 3.970545 31 H 2.832490 5.353245 4.630766 3.885765 3.496745 32 H 2.822916 4.790667 3.653676 3.393972 4.021910 33 H 2.814253 3.792828 3.294244 4.016807 4.709831 34 H 2.815030 3.845453 4.165709 4.743561 4.680404 35 H 4.878454 2.814422 4.272326 5.145255 5.057317 36 H 4.877286 2.813657 2.891144 4.034236 5.056718 37 H 6.676386 4.589991 5.923221 7.083717 7.265216 38 H 6.676084 4.589663 5.000636 6.307934 7.264915 39 H 7.403210 5.274517 6.209873 7.557342 8.173592 40 H 8.360269 5.927482 6.437356 7.421824 8.205252 41 H 9.145823 6.624405 7.596783 8.698289 9.200162 42 H 8.252139 5.829841 7.085431 7.977339 8.067962 43 H 6.685536 4.370556 5.408364 5.964227 5.969508 44 H 6.766789 4.449405 4.883310 5.504796 6.083483 6 7 8 9 10 6 C 0.000000 7 C 1.401010 0.000000 8 C 3.264933 3.447867 0.000000 9 C 3.582517 4.020090 1.417198 0.000000 10 C 4.036401 4.132617 2.293495 1.416598 0.000000 11 C 4.044787 3.667781 2.295444 2.297845 1.424251 12 C 3.590587 3.203108 1.423339 2.296786 2.294278 13 C 3.711835 2.504050 5.411879 5.826178 5.356390 14 C 4.356038 3.082683 6.116153 6.785209 6.484210 15 C 4.967018 3.876797 6.535987 6.767014 6.048289 16 Fe 5.911257 4.804623 7.927261 8.375961 7.868016 17 C 5.689172 4.355898 7.076129 7.808518 7.389078 18 C 6.183741 4.967018 7.453300 7.792542 6.998024 19 C 6.507202 5.177722 7.701751 8.276163 7.625374 20 C 7.453300 6.535987 9.704859 9.976097 9.379636 21 C 7.792542 6.767014 9.976097 10.434445 9.928626 22 C 6.998024 6.048289 9.379636 9.928626 9.606825 23 C 6.049671 5.282203 8.698424 9.110336 8.829301 24 C 6.376916 5.629647 8.916518 9.143393 8.678703 25 H 3.840209 3.325772 4.766494 4.477717 3.575480 26 H 3.399249 3.838733 4.559026 3.767767 3.339354 27 H 2.179084 3.419811 3.979672 3.509852 4.034357 28 H 1.081499 2.158524 3.330900 3.825802 4.593389 29 H 2.134303 1.082690 3.636048 4.527030 4.749660 30 H 3.394505 3.725073 1.077227 2.228943 3.334844 31 H 3.946554 4.680840 2.227846 1.077465 2.226923 32 H 4.709099 4.867505 3.334839 2.228218 1.077252 33 H 4.712799 4.092835 3.335919 3.338858 2.235788 34 H 3.953914 3.270279 2.233981 3.337628 3.334997 35 H 4.034942 2.891826 6.023397 6.804227 6.728308 36 H 5.144670 4.271548 6.765712 6.771143 5.957334 37 H 6.308128 5.000696 7.650848 8.512979 8.198922 38 H 7.083352 5.922815 8.259627 8.486828 7.567728 39 H 7.557238 6.209718 8.602051 9.211986 8.521176 40 H 8.090521 7.176243 10.187816 10.360043 9.637646 41 H 8.670796 7.565922 10.666185 11.176608 10.621913 42 H 7.278733 6.313352 9.592040 10.271811 10.050936 43 H 5.430917 4.832131 8.279481 8.710732 8.586781 44 H 6.096663 5.522995 8.705452 8.773966 8.288954 11 12 13 14 15 11 C 0.000000 12 C 1.412341 0.000000 13 C 4.568211 4.609352 0.000000 14 C 5.569661 5.308235 1.464894 0.000000 15 C 5.282203 5.629647 1.464858 2.351230 0.000000 16 Fe 7.042854 7.084797 2.554542 2.111604 2.112056 17 C 6.309419 6.085747 2.498623 1.401103 2.767971 18 C 6.049671 6.376916 2.498579 2.767797 1.401010 19 C 6.528023 6.584272 2.901554 2.436594 2.436698 20 C 8.698424 8.916518 4.324928 4.147439 3.447867 21 C 9.110336 9.143393 4.625555 3.989511 4.020090 22 C 8.829301 8.678703 4.284382 3.408372 4.132617 23 C 8.226725 8.141428 3.724546 3.214780 3.667781 24 C 8.141428 8.299162 3.754094 3.711755 3.203108 25 H 3.322959 4.143021 2.814422 4.272326 2.891826 26 H 3.997612 4.681035 4.589991 5.923221 5.000696 27 H 4.730868 4.701883 5.274517 6.209873 6.209718 28 H 4.653711 3.936452 4.589663 5.000636 5.922815 29 H 4.077356 3.298325 2.813657 2.891144 4.271548 30 H 3.335610 2.233319 5.927482 6.437356 7.176243 31 H 3.339381 3.338506 6.624405 7.596783 7.565922 32 H 2.233823 3.334525 5.829841 7.085431 6.313352 33 H 1.076937 2.221628 4.370556 5.408364 4.832131 34 H 2.221383 1.077006 4.449405 4.883310 5.522995 35 H 5.891187 5.402043 2.211100 1.082732 3.325772 36 H 5.396131 5.955053 2.210924 3.325850 1.082690 37 H 7.077192 6.689844 3.472942 2.158692 3.838733 38 H 6.663833 7.153082 3.472820 3.838525 2.158524 39 H 7.362018 7.421002 3.977649 3.419772 3.419811 40 H 8.976250 9.343993 4.860670 4.892520 3.725073 41 H 9.712194 9.743259 5.353245 4.630766 4.680840 42 H 9.213348 8.908155 4.790667 3.653676 4.867505 43 H 8.078720 7.879621 3.792828 3.294244 4.092835 44 H 7.911282 8.183002 3.845453 4.165709 3.270279 16 17 18 19 20 16 Fe 0.000000 17 C 2.051172 0.000000 18 C 2.051042 2.423507 0.000000 19 C 2.049391 1.416635 1.416749 0.000000 20 C 2.069079 4.017620 3.264933 3.606481 0.000000 21 C 2.076658 3.547760 3.582517 3.342975 1.417198 22 C 2.066465 3.266161 4.036401 3.637410 2.293495 23 C 2.065941 3.626496 4.044787 4.056593 2.295444 24 C 2.067392 4.064783 3.590587 4.039423 1.423339 25 H 4.878454 5.145255 4.034942 5.057317 6.023397 26 H 6.676386 7.083717 6.308128 7.265216 7.650848 27 H 7.403210 7.557342 7.557238 8.173592 8.602051 28 H 6.676084 6.307934 7.083352 7.264915 8.259627 29 H 4.877286 4.034236 5.144670 5.056718 6.765712 30 H 8.360269 7.421824 8.090521 8.205252 10.187816 31 H 9.145823 8.698289 8.670796 9.200162 10.666185 32 H 8.252139 7.977339 7.278733 8.067962 9.592040 33 H 6.685536 5.964227 5.430917 5.969508 8.279481 34 H 6.766789 5.504796 6.096663 6.083483 8.705452 35 H 2.853021 2.134414 3.840209 3.400546 4.766494 36 H 2.854129 3.840474 2.134303 3.400690 3.636048 37 H 2.772062 1.081547 3.399249 2.162456 4.559026 38 H 2.772094 3.399249 1.081499 2.162575 3.330900 39 H 2.822023 2.179046 2.179084 1.079283 3.979672 40 H 2.827750 4.679437 3.394505 3.970545 1.077227 41 H 2.832490 3.885765 3.946554 3.496745 2.227846 42 H 2.822916 3.393972 4.709099 4.021910 3.334839 43 H 2.814253 4.016807 4.712799 4.709831 3.335919 44 H 2.815030 4.743561 3.953914 4.680404 2.233981 21 22 23 24 25 21 C 0.000000 22 C 1.416598 0.000000 23 C 2.297845 1.424251 0.000000 24 C 2.296786 2.294278 1.412341 0.000000 25 H 6.804227 6.728308 5.891187 5.402043 0.000000 26 H 8.512979 8.198922 7.077192 6.689844 2.453047 27 H 9.211986 8.521176 7.362018 7.421002 4.294154 28 H 8.486828 7.567728 6.663833 7.153082 4.902842 29 H 6.771143 5.957334 5.396131 5.955053 4.205780 30 H 10.360043 9.637646 8.976250 9.343993 5.632287 31 H 11.176608 10.621913 9.712194 9.743259 5.158868 32 H 10.271811 10.050936 9.213348 8.908155 3.591193 33 H 8.710732 8.586781 8.078720 7.879621 3.089043 34 H 8.773966 8.288954 7.911282 8.183002 4.595275 35 H 4.477717 3.575480 3.322959 4.143021 4.880295 36 H 4.527030 4.749660 4.077356 3.298325 2.474593 37 H 3.767767 3.339354 3.997612 4.681035 6.174079 38 H 3.825802 4.593389 4.653711 3.936452 4.482741 39 H 3.509852 4.034357 4.730868 4.701883 6.017458 40 H 2.228943 3.334844 3.335610 2.233319 6.168131 41 H 1.077465 2.226923 3.339381 3.338506 7.545422 42 H 2.228218 1.077252 2.233823 3.334525 7.419448 43 H 3.338858 2.235788 1.076937 2.221628 5.912061 44 H 3.337628 3.334997 2.221383 1.077006 4.947272 26 27 28 29 30 26 H 0.000000 27 H 2.503904 0.000000 28 H 4.285197 2.503966 0.000000 29 H 4.903188 4.294227 2.452854 0.000000 30 H 5.293847 4.217273 3.111802 3.705751 0.000000 31 H 3.934696 3.323803 4.040573 5.239653 2.684943 32 H 3.125671 4.312944 5.349297 5.603936 4.343031 33 H 4.339104 5.481738 5.438113 4.483323 4.342201 34 H 5.480960 5.433183 4.230770 3.035120 2.690217 35 H 6.174079 6.017458 4.482741 2.474593 6.168131 36 H 4.482227 6.016985 6.173432 4.879254 7.485374 37 H 8.028456 8.288513 6.788912 4.482227 7.878014 38 H 6.788912 8.288261 8.027975 6.173432 8.966646 39 H 8.288513 9.245640 8.288261 6.016985 9.100296 40 H 7.878014 9.100296 8.966646 7.485374 10.757310 41 H 9.401324 10.165232 9.356101 7.489210 11.058463 42 H 8.859711 8.954088 7.723046 6.044476 9.748548 43 H 6.781315 6.728855 5.936087 4.938561 8.461156 44 H 5.989203 6.848713 6.928794 6.031171 9.181831 31 32 33 34 35 31 H 0.000000 32 H 2.683461 0.000000 33 H 4.347274 2.692131 0.000000 34 H 4.346189 4.341448 2.673024 0.000000 35 H 7.545422 7.419448 5.912061 4.947272 0.000000 36 H 7.489210 6.044476 4.938561 6.031171 4.205780 37 H 9.401324 8.859711 6.781315 5.989203 2.453047 38 H 9.356101 7.723046 5.936087 6.928794 4.902842 39 H 10.165232 8.954088 6.728855 6.848713 4.294154 40 H 11.058463 9.748548 8.461156 9.181831 5.632287 41 H 11.969851 10.976062 9.237202 9.296921 5.158868 42 H 10.976062 10.586429 9.020791 8.418520 3.591193 43 H 9.237202 9.020791 8.072919 7.689237 3.089043 44 H 9.296921 8.418520 7.689237 8.207730 4.595275 36 37 38 39 40 36 H 0.000000 37 H 4.903188 0.000000 38 H 2.452854 4.285197 0.000000 39 H 4.294227 2.503904 2.503966 0.000000 40 H 3.705751 5.293847 3.111802 4.217273 0.000000 41 H 5.239653 3.934696 4.040573 3.323803 2.684943 42 H 5.603936 3.125671 5.349297 4.312944 4.343031 43 H 4.483323 4.339104 5.438113 5.481738 4.342201 44 H 3.035120 5.480960 4.230770 5.433183 2.690217 41 42 43 44 41 H 0.000000 42 H 2.683461 0.000000 43 H 4.347274 2.692131 0.000000 44 H 4.346189 4.341448 2.673024 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.138956 -0.402686 0.000789 2 6 0 0.585498 -0.328360 0.004324 3 6 0 1.403454 -0.623221 1.183272 4 6 0 2.222009 -1.759107 1.236360 5 6 0 2.629553 -2.387481 0.033900 6 6 0 2.217578 -1.798179 -1.186828 7 6 0 1.398689 -0.661570 -1.167641 8 6 0 4.704875 0.316380 -1.144606 9 6 0 5.210400 -0.262731 0.045992 10 6 0 4.645089 0.429090 1.145338 11 6 0 3.796594 1.451313 0.631912 12 6 0 3.834706 1.381478 -0.778186 13 6 0 -0.585498 0.328360 -0.004324 14 6 0 -1.403454 0.623221 -1.183272 15 6 0 -1.398689 0.661570 1.167641 16 26 0 -3.138956 0.402686 -0.000789 17 6 0 -2.222009 1.759107 -1.236360 18 6 0 -2.217578 1.798179 1.186828 19 6 0 -2.629553 2.387481 -0.033900 20 6 0 -4.704875 -0.316380 1.144606 21 6 0 -5.210400 0.262731 -0.045992 22 6 0 -4.645089 -0.429090 -1.145338 23 6 0 -3.796594 -1.451313 -0.631912 24 6 0 -3.834706 -1.381478 0.778186 25 1 0 1.237047 -0.074994 2.102001 26 1 0 2.672902 -2.062692 2.171388 27 1 0 3.317912 -3.218666 0.046012 28 1 0 2.664752 -2.131995 -2.113241 29 1 0 1.227825 -0.144124 -2.103201 30 1 0 4.930454 0.000747 -2.149548 31 1 0 5.881330 -1.103713 0.105429 32 1 0 4.815683 0.212845 2.186783 33 1 0 3.202752 2.136065 1.213513 34 1 0 3.273032 2.002794 -1.455262 35 1 0 -1.237047 0.074994 -2.102001 36 1 0 -1.227825 0.144124 2.103201 37 1 0 -2.672902 2.062692 -2.171388 38 1 0 -2.664752 2.131995 2.113241 39 1 0 -3.317912 3.218666 -0.046012 40 1 0 -4.930454 -0.000747 2.149548 41 1 0 -5.881330 1.103713 -0.105429 42 1 0 -4.815683 -0.212845 -2.186783 43 1 0 -3.202752 -2.136065 -1.213513 44 1 0 -3.273032 -2.002794 1.455262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6624991 0.1104874 0.1060811 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2958.7306752191 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2958.6853383616 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67378 LenP2D= 142092. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.32D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 0.000105 0.000049 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(RwB97XD) = -3377.89435869 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67378 LenP2D= 142092. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.000659695 -0.000378782 -0.000047663 2 6 0.000055432 0.000027326 -0.000047122 3 6 0.000046297 0.000106285 0.000257791 4 6 0.000023747 0.000077177 0.000075001 5 6 0.000067644 0.000067817 -0.000027481 6 6 0.000144511 0.000054004 -0.000028689 7 6 0.000133532 0.000131608 -0.000251474 8 6 0.000085558 0.000003085 0.000041947 9 6 -0.000033079 -0.000019943 -0.000031394 10 6 0.000091420 0.000013152 -0.000059863 11 6 -0.000000555 -0.000031774 -0.000049951 12 6 -0.000032923 0.000079964 0.000110000 13 6 -0.000055432 -0.000027326 0.000047122 14 6 -0.000046297 -0.000106285 -0.000257791 15 6 -0.000133532 -0.000131608 0.000251474 16 26 0.000659695 0.000378782 0.000047663 17 6 -0.000023747 -0.000077177 -0.000075001 18 6 -0.000144511 -0.000054004 0.000028689 19 6 -0.000067644 -0.000067817 0.000027481 20 6 -0.000085558 -0.000003085 -0.000041947 21 6 0.000033079 0.000019943 0.000031394 22 6 -0.000091420 -0.000013152 0.000059863 23 6 0.000000555 0.000031774 0.000049951 24 6 0.000032923 -0.000079964 -0.000110000 25 1 -0.000033078 0.000005829 -0.000044532 26 1 0.000002806 -0.000040740 -0.000023993 27 1 -0.000001792 0.000000711 0.000007152 28 1 0.000003007 -0.000059792 0.000019695 29 1 -0.000025140 0.000008124 0.000030878 30 1 -0.000027740 -0.000003084 -0.000000038 31 1 0.000021372 0.000008287 -0.000030509 32 1 -0.000014465 -0.000040070 -0.000002888 33 1 0.000032049 -0.000021671 0.000051009 34 1 0.000005657 -0.000000881 0.000014348 35 1 0.000033078 -0.000005829 0.000044532 36 1 0.000025140 -0.000008124 -0.000030878 37 1 -0.000002806 0.000040740 0.000023993 38 1 -0.000003007 0.000059792 -0.000019695 39 1 0.000001792 -0.000000711 -0.000007152 40 1 0.000027740 0.000003084 0.000000038 41 1 -0.000021372 -0.000008287 0.000030509 42 1 0.000014465 0.000040070 0.000002888 43 1 -0.000032049 0.000021671 -0.000051009 44 1 -0.000005657 0.000000881 -0.000014348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659695 RMS 0.000115349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131366 RMS 0.000023748 Search for a local minimum. Step number 17 out of a maximum of 264 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 DE= -6.92D-06 DEPred=-1.86D-06 R= 3.72D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 4.8665D+00 1.7581D-01 Trust test= 3.72D+00 RLast= 5.86D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00121 0.00230 0.00408 0.00626 0.01205 Eigenvalues --- 0.01606 0.02163 0.02259 0.02306 0.02513 Eigenvalues --- 0.02672 0.02726 0.03144 0.03246 0.03276 Eigenvalues --- 0.03282 0.03303 0.03498 0.03514 0.03538 Eigenvalues --- 0.03590 0.03604 0.03623 0.03682 0.03794 Eigenvalues --- 0.03842 0.03878 0.03884 0.03909 0.03910 Eigenvalues --- 0.03960 0.03968 0.03997 0.03998 0.04154 Eigenvalues --- 0.04181 0.04257 0.04258 0.04351 0.04366 Eigenvalues --- 0.04491 0.04552 0.04667 0.04667 0.04708 Eigenvalues --- 0.04715 0.04792 0.04854 0.05087 0.05127 Eigenvalues --- 0.05198 0.05231 0.05519 0.05583 0.05759 Eigenvalues --- 0.05845 0.05908 0.06381 0.06501 0.09080 Eigenvalues --- 0.09628 0.09873 0.10252 0.10279 0.11099 Eigenvalues --- 0.11693 0.11738 0.12381 0.12456 0.13467 Eigenvalues --- 0.13711 0.14086 0.14545 0.14854 0.15208 Eigenvalues --- 0.16027 0.16108 0.16465 0.16992 0.18424 Eigenvalues --- 0.19381 0.22756 0.23886 0.23914 0.24307 Eigenvalues --- 0.24387 0.25067 0.25463 0.25977 0.27127 Eigenvalues --- 0.27750 0.28187 0.29651 0.31895 0.32244 Eigenvalues --- 0.32562 0.33542 0.33653 0.36741 0.37195 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37235 0.37242 0.37352 0.38307 0.41033 Eigenvalues --- 0.43697 0.44079 0.47236 0.47729 0.50763 Eigenvalues --- 0.67423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.44669054D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.66646 -6.00476 2.58169 1.49541 -0.73881 Iteration 1 RMS(Cart)= 0.00648195 RMS(Int)= 0.00006094 Iteration 2 RMS(Cart)= 0.00004938 RMS(Int)= 0.00002953 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002953 ClnCor: largest displacement from symmetrization is 3.34D-06 for atom 38. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99035 -0.00003 0.00024 -0.00024 0.00004 3.99039 R2 3.87615 -0.00002 0.00067 -0.00013 0.00054 3.87670 R3 3.87279 -0.00007 0.00071 -0.00030 0.00038 3.87317 R4 3.87591 -0.00007 0.00021 -0.00027 -0.00008 3.87583 R5 3.99121 -0.00009 -0.00063 -0.00032 -0.00090 3.99030 R6 3.90999 -0.00001 -0.00157 -0.00015 -0.00174 3.90826 R7 3.92432 -0.00002 -0.00069 0.00003 -0.00072 3.92360 R8 3.90505 -0.00001 0.00002 0.00022 0.00021 3.90526 R9 3.90406 -0.00001 -0.00083 0.00024 -0.00059 3.90347 R10 3.90681 0.00000 -0.00143 0.00020 -0.00124 3.90557 R11 2.76825 -0.00001 0.00014 0.00002 0.00010 2.76835 R12 2.76818 -0.00001 0.00012 0.00000 0.00004 2.76822 R13 2.53716 -0.00013 -0.00025 0.00018 -0.00007 2.53708 R14 2.64770 0.00001 -0.00003 -0.00013 -0.00014 2.64756 R15 2.04607 -0.00002 -0.00004 -0.00002 -0.00006 2.04601 R16 2.67705 0.00002 0.00043 -0.00017 0.00026 2.67731 R17 2.04383 0.00000 0.00005 -0.00008 -0.00003 2.04380 R18 2.67727 -0.00001 -0.00011 0.00005 -0.00002 2.67725 R19 2.03955 0.00000 -0.00003 -0.00002 -0.00005 2.03950 R20 2.64753 0.00004 -0.00008 -0.00001 -0.00007 2.64746 R21 2.04374 0.00000 0.00006 -0.00008 -0.00002 2.04372 R22 2.04599 -0.00002 -0.00004 -0.00002 -0.00006 2.04593 R23 2.67812 0.00001 -0.00004 -0.00011 -0.00007 2.67805 R24 2.68972 0.00005 0.00029 -0.00006 0.00020 2.68992 R25 2.03566 0.00000 -0.00001 0.00001 -0.00001 2.03566 R26 2.67698 0.00005 0.00022 -0.00009 0.00020 2.67718 R27 2.03611 0.00000 0.00001 -0.00004 -0.00002 2.03609 R28 2.69144 0.00001 0.00006 -0.00011 -0.00003 2.69142 R29 2.03571 0.00000 -0.00001 -0.00003 -0.00004 2.03567 R30 2.66894 -0.00001 -0.00012 -0.00002 -0.00013 2.66881 R31 2.03512 0.00000 0.00002 -0.00003 -0.00001 2.03511 R32 2.03525 -0.00001 0.00000 -0.00007 -0.00007 2.03518 R33 2.76825 -0.00001 0.00014 0.00002 0.00010 2.76835 R34 2.76818 -0.00001 0.00012 0.00000 0.00004 2.76822 R35 3.99035 -0.00003 0.00024 -0.00024 0.00004 3.99039 R36 2.64770 0.00001 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-2.50320 0.00003 0.00050 0.00001 0.00051 -2.50269 D194 -0.97206 0.00003 -0.00291 -0.00019 -0.00318 -0.97524 D195 -0.48499 0.00000 -0.00257 -0.00053 -0.00310 -0.48809 D196 0.22661 0.00000 -0.00296 -0.00068 -0.00363 0.22298 D197 0.91956 0.00000 -0.00053 -0.00048 -0.00101 0.91855 D198 2.68892 -0.00003 -0.00878 -0.00151 -0.01029 2.67862 D199 -3.10416 -0.00001 -0.00048 -0.00016 -0.00062 -3.10478 D200 2.50323 -0.00001 -0.00036 -0.00014 -0.00049 2.50274 D201 -0.17483 -0.00003 -0.00791 -0.00114 -0.00908 -0.18391 D202 0.52672 -0.00003 -0.00718 -0.00103 -0.00822 0.51850 D203 0.98674 -0.00001 -0.00532 -0.00089 -0.00617 0.98057 D204 -1.32204 0.00001 -0.00577 -0.00040 -0.00619 -1.32823 D205 -0.87743 -0.00003 -0.00758 -0.00098 -0.00856 -0.88599 D206 2.51501 -0.00002 0.00025 -0.00020 0.00012 2.51513 D207 -2.51485 0.00002 0.00064 -0.00015 0.00049 -2.51436 D208 -0.70245 -0.00001 -0.00642 -0.00097 -0.00741 -0.70986 D209 0.02611 -0.00002 -0.00572 -0.00103 -0.00673 0.01938 D210 0.74659 0.00000 -0.00367 -0.00087 -0.00452 0.74208 D211 1.30893 -0.00002 0.00389 -0.00038 0.00346 1.31239 D212 -1.27423 0.00001 -0.01138 -0.00110 -0.01254 -1.28677 D213 2.13245 0.00002 -0.02095 -0.00258 -0.02345 2.10900 D214 0.69802 0.00000 -0.00326 -0.00060 -0.00391 0.69412 D215 -1.41532 -0.00004 -0.00230 -0.00079 -0.00304 -1.41836 D216 -0.01572 -0.00002 -0.00343 -0.00069 -0.00414 -0.01987 D217 -0.71688 -0.00002 -0.00158 -0.00055 -0.00213 -0.71901 D218 -2.76221 0.00001 0.00002 0.00000 0.00000 -2.76221 D219 2.75581 0.00001 0.00004 0.00005 0.00007 2.75588 D220 -1.43448 -0.00004 -0.00899 -0.00127 -0.01028 -1.44476 D221 1.49874 0.00001 -0.00191 -0.00053 -0.00249 1.49625 D222 -0.71986 -0.00003 -0.00520 -0.00085 -0.00603 -0.72589 D223 0.77147 -0.00001 -0.00320 -0.00060 -0.00380 0.76767 D224 0.02788 -0.00002 -0.00468 -0.00084 -0.00551 0.02237 D225 -2.76173 0.00001 -0.00010 -0.00002 -0.00010 -2.76183 D226 2.76288 0.00002 -0.00018 0.00002 -0.00015 2.76273 D227 -0.64224 -0.00001 -0.00768 -0.00106 -0.00874 -0.65097 D228 -1.97982 -0.00007 -0.01803 -0.00268 -0.02076 -2.00058 D229 0.07285 -0.00001 -0.00745 -0.00103 -0.00848 0.06437 D230 1.47239 0.00000 -0.00376 -0.00050 -0.00429 1.46810 D231 0.76317 0.00000 -0.00608 -0.00082 -0.00689 0.75628 D232 2.76264 0.00002 -0.00013 0.00000 -0.00010 2.76254 D233 -2.75663 0.00003 0.00016 0.00001 0.00018 -2.75646 D234 0.23212 0.00000 -0.00794 -0.00112 -0.00911 0.22301 D235 -0.99243 -0.00004 -0.00675 -0.00101 -0.00776 -1.00019 D236 0.84163 0.00000 -0.00803 -0.00100 -0.00905 0.83257 D237 -1.49327 -0.00005 -0.00356 -0.00104 -0.00460 -1.49787 D238 1.35714 0.00000 -0.01189 -0.00107 -0.01290 1.34425 D239 -2.76060 0.00001 -0.00016 -0.00008 -0.00021 -2.76081 D240 2.76403 0.00001 -0.00027 -0.00008 -0.00035 2.76368 D241 1.04536 0.00003 -0.00609 -0.00072 -0.00687 1.03849 D242 -0.17047 -0.00002 -0.00550 -0.00081 -0.00633 -0.17680 D243 -0.79329 -0.00002 -0.00274 -0.00057 -0.00331 -0.79661 D244 -1.31854 -0.00002 0.00452 -0.00014 0.00446 -1.31407 D245 -2.76283 0.00002 0.00010 0.00006 0.00017 -2.76266 D246 2.76141 0.00001 0.00010 0.00010 0.00017 2.76158 D247 -0.03657 0.00002 -0.00029 0.00009 -0.00022 -0.03679 D248 -3.06221 0.00001 -0.00090 0.00007 -0.00084 -3.06305 D249 2.93358 0.00001 -0.00107 0.00035 -0.00072 2.93286 D250 -0.09206 0.00000 -0.00168 0.00033 -0.00134 -0.09340 D251 0.03709 -0.00002 0.00002 -0.00005 -0.00003 0.03706 D252 3.06274 -0.00001 0.00067 -0.00005 0.00062 3.06336 D253 -2.93398 -0.00002 0.00033 -0.00016 0.00018 -2.93380 D254 0.09167 -0.00001 0.00098 -0.00016 0.00083 0.09250 D255 -0.01156 -0.00001 0.00002 -0.00003 -0.00005 -0.01161 D256 -3.12012 -0.00001 -0.00134 0.00008 -0.00127 -3.12139 D257 3.11994 -0.00001 0.00056 -0.00024 0.00031 3.12024 D258 0.01137 -0.00001 -0.00080 -0.00012 -0.00092 0.01046 D259 0.00768 0.00001 0.00006 0.00008 0.00017 0.00785 D260 3.11209 0.00000 -0.00012 -0.00009 -0.00020 3.11189 D261 -3.12383 0.00001 -0.00049 0.00028 -0.00019 -3.12402 D262 -0.01943 0.00000 -0.00066 0.00012 -0.00055 -0.01998 D263 0.01103 0.00000 -0.00008 -0.00003 -0.00009 0.01094 D264 -3.11759 0.00001 -0.00077 0.00010 -0.00065 -3.11824 D265 3.11961 0.00001 0.00127 -0.00014 0.00113 3.12074 D266 -0.00901 0.00001 0.00059 -0.00001 0.00057 -0.00844 D267 -0.00627 0.00000 0.00012 0.00007 0.00019 -0.00608 D268 -3.11395 0.00000 0.00021 0.00020 0.00041 -3.11355 D269 3.12237 -0.00001 0.00080 -0.00006 0.00075 3.12312 D270 0.01469 -0.00001 0.00089 0.00007 0.00096 0.01565 D271 -0.00087 0.00000 -0.00011 -0.00009 -0.00022 -0.00109 D272 -3.10540 0.00001 0.00008 0.00007 0.00015 -3.10525 D273 3.10695 0.00000 -0.00021 -0.00022 -0.00045 3.10650 D274 0.00242 0.00001 -0.00003 -0.00005 -0.00008 0.00235 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.032234 0.001800 NO RMS Displacement 0.006492 0.001200 NO Predicted change in Energy=-4.369562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.137845 -0.405026 0.004572 2 6 0 0.585073 -0.329055 0.005701 3 6 0 1.401384 -0.621865 1.186366 4 6 0 2.219101 -1.758094 1.242959 5 6 0 2.627188 -2.389626 0.042177 6 6 0 2.216927 -1.803003 -1.180407 7 6 0 1.399039 -0.665664 -1.164780 8 6 0 4.693985 0.322073 -1.147401 9 6 0 5.208863 -0.260991 0.037203 10 6 0 4.649474 0.424889 1.143414 11 6 0 3.795210 1.447256 0.639977 12 6 0 3.823938 1.383779 -0.770576 13 6 0 -0.585073 0.329055 -0.005701 14 6 0 -1.401384 0.621865 -1.186366 15 6 0 -1.399039 0.665664 1.164780 16 26 0 -3.137845 0.405026 -0.004572 17 6 0 -2.219101 1.758094 -1.242959 18 6 0 -2.216927 1.803003 1.180407 19 6 0 -2.627188 2.389626 -0.042177 20 6 0 -4.693985 -0.322073 1.147401 21 6 0 -5.208863 0.260991 -0.037203 22 6 0 -4.649474 -0.424889 -1.143414 23 6 0 -3.795210 -1.447256 -0.639977 24 6 0 -3.823938 -1.383779 0.770576 25 1 0 1.234527 -0.070716 2.103227 26 1 0 2.669564 -2.059636 2.178835 27 1 0 3.314362 -3.221717 0.056694 28 1 0 2.665045 -2.139593 -2.105350 29 1 0 1.229533 -0.149642 -2.101338 30 1 0 4.913679 0.011367 -2.155174 31 1 0 5.882866 -1.100044 0.088371 32 1 0 4.828014 0.204977 2.182734 33 1 0 3.203613 2.127822 1.228728 34 1 0 3.256254 2.006540 -1.441225 35 1 0 -1.234527 0.070716 -2.103227 36 1 0 -1.229533 0.149642 2.101338 37 1 0 -2.669564 2.059636 -2.178835 38 1 0 -2.665045 2.139593 2.105350 39 1 0 -3.314362 3.221717 -0.056694 40 1 0 -4.913679 -0.011367 2.155174 41 1 0 -5.882866 1.100044 -0.088371 42 1 0 -4.828014 -0.204977 -2.182734 43 1 0 -3.203613 -2.127822 -1.228728 44 1 0 -3.256254 -2.006540 1.441225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.553902 0.000000 3 C 2.111623 1.464947 0.000000 4 C 2.051459 2.498601 1.401028 0.000000 5 C 2.049591 2.901295 2.436543 1.416772 0.000000 6 C 2.051001 2.498465 2.767998 2.423783 1.416739 7 C 2.111577 1.464880 2.351555 2.768232 2.436624 8 C 2.068160 4.317032 4.144720 4.020691 3.611102 9 C 2.076277 4.624398 3.993457 3.554411 3.346067 10 C 2.066577 4.287443 3.412861 3.268338 3.636462 11 C 2.065628 3.723247 3.210951 3.622426 4.055035 12 C 2.066737 3.745217 3.704187 4.062166 4.041209 13 C 3.794615 1.342565 2.504254 3.711972 4.208579 14 C 4.803899 2.504254 3.877143 4.967267 5.177624 15 C 4.803726 2.503923 3.082300 4.355647 5.177407 16 Fe 6.327761 3.794615 4.803899 5.910355 6.406861 17 C 5.910355 3.711972 4.967267 6.183931 6.507048 18 C 5.910293 3.711713 4.355709 5.688908 6.506855 19 C 6.406861 4.208579 5.177624 6.507048 7.103297 20 C 7.915207 5.401110 6.102862 7.061307 7.687384 21 C 8.373343 5.824062 6.780260 7.803216 8.272591 22 C 7.871505 5.360050 6.486876 7.392532 7.629916 23 C 7.040522 4.566636 5.569686 6.309835 6.526913 24 C 7.071856 4.597484 5.296923 6.073021 6.569575 25 H 2.852848 2.210915 1.082701 2.134641 3.400702 26 H 2.772082 3.473114 2.158809 1.081531 2.162405 27 H 2.822698 3.977325 3.419776 2.179223 1.079257 28 H 2.772009 3.472876 3.838714 3.399350 2.162365 29 H 2.853372 2.210686 3.325887 3.840662 3.400827 30 H 2.826919 4.849959 4.889078 4.683913 3.977582 31 H 2.832881 5.354238 4.638741 3.897341 3.502085 32 H 2.823680 4.798667 3.663088 3.397536 4.019650 33 H 2.813930 3.793256 3.287949 4.008717 4.706114 34 H 2.814249 3.831946 4.153708 4.738460 4.682145 35 H 4.877170 2.813955 4.271899 5.144809 5.056568 36 H 4.876277 2.813120 2.890351 4.033529 5.055920 37 H 6.675913 4.590284 5.923483 7.083981 7.265287 38 H 6.675469 4.589773 5.000603 6.307977 7.264863 39 H 7.401891 5.274227 6.209395 7.556906 8.173063 40 H 8.343087 5.912482 6.418047 7.399983 8.184470 41 H 9.145879 6.624607 7.592775 8.693864 9.198687 42 H 8.263126 5.840048 7.094367 7.988078 8.081025 43 H 6.686041 4.371902 5.413556 5.970910 5.973439 44 H 6.746357 4.430630 4.865786 5.484574 6.059619 6 7 8 9 10 6 C 0.000000 7 C 1.400973 0.000000 8 C 3.263871 3.439854 0.000000 9 C 3.579394 4.015380 1.417162 0.000000 10 C 4.034963 4.133084 2.293552 1.416704 0.000000 11 C 4.045857 3.669225 2.295333 2.297794 1.424236 12 C 3.592496 3.199336 1.423447 2.296910 2.294414 13 C 3.711713 2.503923 5.401110 5.824062 5.360050 14 C 4.355709 3.082300 6.102862 6.780260 6.486876 15 C 4.966833 3.876664 6.526039 6.767163 6.053341 16 Fe 5.910293 4.803726 7.915207 8.373343 7.871505 17 C 5.688908 4.355647 7.061307 7.803216 7.392532 18 C 6.183510 4.966833 7.441274 7.791621 7.003430 19 C 6.506855 5.177407 7.687384 8.272591 7.629916 20 C 7.441274 6.526039 9.685816 9.965073 9.373270 21 C 7.791621 6.767163 9.965073 10.431061 9.930132 22 C 7.003430 6.053341 9.373270 9.930132 9.613642 23 C 6.046852 5.278876 8.686452 9.107093 8.831653 24 C 6.361929 5.616118 8.896268 9.131812 8.672312 25 H 3.840336 3.325793 4.763267 4.483304 3.581721 26 H 3.399301 3.838899 4.564500 3.777532 3.341407 27 H 2.178883 3.419629 3.988941 3.515027 4.032520 28 H 1.081490 2.158682 3.330776 3.819777 4.590097 29 H 2.134635 1.082660 3.624216 4.518941 4.749157 30 H 3.393314 3.713751 1.077224 2.228863 3.334889 31 H 3.942468 4.675871 2.227776 1.077454 2.227059 32 H 4.707492 4.870496 3.334887 2.228335 1.077230 33 H 4.714750 4.097430 3.335855 3.338741 2.235570 34 H 3.957379 3.265937 2.234018 3.337683 3.335122 35 H 4.034224 2.891127 6.010328 6.797702 6.729605 36 H 5.144003 4.271024 6.758114 6.773642 5.962894 37 H 6.308299 5.000910 7.635761 8.506806 8.202319 38 H 7.083355 5.922837 8.248581 8.487548 7.574148 39 H 7.556832 6.209327 8.586688 9.207792 8.525561 40 H 8.073513 7.162445 10.164910 10.344756 9.626415 41 H 8.673343 7.569843 10.658169 11.175627 10.625597 42 H 7.293117 6.326505 9.592610 10.279600 10.063934 43 H 5.430479 4.829742 8.269260 8.709615 8.591528 44 H 6.072075 5.500997 8.679270 8.756508 8.276537 11 12 13 14 15 11 C 0.000000 12 C 1.412273 0.000000 13 C 4.566636 4.597484 0.000000 14 C 5.569686 5.296923 1.464947 0.000000 15 C 5.278876 5.616118 1.464880 2.351555 0.000000 16 Fe 7.040522 7.071856 2.553902 2.111623 2.111577 17 C 6.309835 6.073021 2.498601 1.401028 2.768232 18 C 6.046852 6.361929 2.498465 2.767998 1.400973 19 C 6.526913 6.569575 2.901295 2.436543 2.436624 20 C 8.686452 8.896268 4.317032 4.144720 3.439854 21 C 9.107093 9.131812 4.624398 3.993457 4.015380 22 C 8.831653 8.672312 4.287443 3.412861 4.133084 23 C 8.223805 8.129160 3.723247 3.210951 3.669225 24 C 8.129160 8.277955 3.745217 3.704187 3.199336 25 H 3.316993 4.132718 2.813955 4.271899 2.891127 26 H 3.991673 4.678537 4.590284 5.923483 5.000910 27 H 4.729772 4.706872 5.274227 6.209395 6.209327 28 H 4.656134 3.941930 4.589773 5.000603 5.922837 29 H 4.080146 3.294426 2.813120 2.890351 4.271024 30 H 3.335509 2.233420 5.912482 6.418047 7.162445 31 H 3.339358 3.338616 6.624607 7.592775 7.569843 32 H 2.233840 3.334635 5.840048 7.094367 6.326505 33 H 1.076933 2.221625 4.371902 5.413556 4.829742 34 H 2.221413 1.076971 4.430630 4.865786 5.500997 35 H 5.892223 5.393344 2.210915 1.082701 3.325793 36 H 5.391422 5.942101 2.210686 3.325887 1.082660 37 H 7.079126 6.678738 3.473114 2.158809 3.838899 38 H 6.660446 7.137864 3.472876 3.838714 2.158682 39 H 7.360712 7.405604 3.977325 3.419776 3.419629 40 H 8.959250 9.319464 4.849959 4.889078 3.713751 41 H 9.711653 9.734883 5.354238 4.638741 4.675871 42 H 9.222667 8.909243 4.798667 3.663088 4.870496 43 H 8.078166 7.869417 3.793256 3.287949 4.097430 44 H 7.892646 8.155701 3.831946 4.153708 3.265937 16 17 18 19 20 16 Fe 0.000000 17 C 2.051459 0.000000 18 C 2.051001 2.423783 0.000000 19 C 2.049591 1.416772 1.416739 0.000000 20 C 2.068160 4.020691 3.263871 3.611102 0.000000 21 C 2.076277 3.554411 3.579394 3.346067 1.417162 22 C 2.066577 3.268338 4.034963 3.636462 2.293552 23 C 2.065628 3.622426 4.045857 4.055035 2.295333 24 C 2.066737 4.062166 3.592496 4.041209 1.423447 25 H 4.877170 5.144809 4.034224 5.056568 6.010328 26 H 6.675913 7.083981 6.308299 7.265287 7.635761 27 H 7.401891 7.556906 7.556832 8.173063 8.586688 28 H 6.675469 6.307977 7.083355 7.264863 8.248581 29 H 4.876277 4.033529 5.144003 5.055920 6.758114 30 H 8.343087 7.399983 8.073513 8.184470 10.164910 31 H 9.145879 8.693864 8.673343 9.198687 10.658169 32 H 8.263126 7.988078 7.293117 8.081025 9.592610 33 H 6.686041 5.970910 5.430479 5.973439 8.269260 34 H 6.746357 5.484574 6.072075 6.059619 8.679270 35 H 2.852848 2.134641 3.840336 3.400702 4.763267 36 H 2.853372 3.840662 2.134635 3.400827 3.624216 37 H 2.772082 1.081531 3.399301 2.162405 4.564500 38 H 2.772009 3.399350 1.081490 2.162365 3.330776 39 H 2.822698 2.179223 2.178883 1.079257 3.988941 40 H 2.826919 4.683913 3.393314 3.977582 1.077224 41 H 2.832881 3.897341 3.942468 3.502085 2.227776 42 H 2.823680 3.397536 4.707492 4.019650 3.334887 43 H 2.813930 4.008717 4.714750 4.706114 3.335855 44 H 2.814249 4.738460 3.957379 4.682145 2.234018 21 22 23 24 25 21 C 0.000000 22 C 1.416704 0.000000 23 C 2.297794 1.424236 0.000000 24 C 2.296910 2.294414 1.412273 0.000000 25 H 6.797702 6.729605 5.892223 5.393344 0.000000 26 H 8.506806 8.202319 7.079126 6.678738 2.453742 27 H 9.207792 8.525561 7.360712 7.405604 4.294510 28 H 8.487548 7.574148 6.660446 7.137864 4.902933 29 H 6.773642 5.962894 5.391422 5.942101 4.205309 30 H 10.344756 9.626415 8.959250 9.319464 5.628222 31 H 11.175627 10.625597 9.711653 9.734883 5.169740 32 H 10.279600 10.063934 9.222667 8.909243 3.604924 33 H 8.709615 8.591528 8.078166 7.869417 3.078250 34 H 8.756508 8.276537 7.892646 8.155701 4.578812 35 H 4.483304 3.581721 3.316993 4.132718 4.879600 36 H 4.518941 4.749157 4.080146 3.294426 2.473895 37 H 3.777532 3.341407 3.991673 4.678537 6.173847 38 H 3.819777 4.590097 4.656134 3.941930 4.482425 39 H 3.515027 4.032520 4.729772 4.706872 6.016458 40 H 2.228863 3.334889 3.335509 2.233420 6.148712 41 H 1.077454 2.227059 3.339358 3.338616 7.538638 42 H 2.228335 1.077230 2.233840 3.334635 7.425759 43 H 3.338741 2.235570 1.076933 2.221625 5.918674 44 H 3.337683 3.335122 2.221413 1.076971 4.934853 26 27 28 29 30 26 H 0.000000 27 H 2.503933 0.000000 28 H 4.284933 2.503405 0.000000 29 H 4.903228 4.294329 2.453694 0.000000 30 H 5.301767 4.231194 3.112148 3.688056 0.000000 31 H 3.951729 3.331623 4.030813 5.229876 2.684782 32 H 3.128481 4.307368 5.344447 5.606077 4.343072 33 H 4.326976 5.477546 5.442147 4.491456 4.342177 34 H 5.475658 5.438917 4.240402 3.031908 2.690260 35 H 6.173847 6.016458 4.482425 2.473895 6.148712 36 H 4.482173 6.016113 6.172889 4.878429 7.475030 37 H 8.028946 8.288404 6.789475 4.482173 7.855033 38 H 6.789475 8.288181 8.028156 6.172889 8.950892 39 H 8.288404 9.245036 8.288181 6.016113 9.078030 40 H 7.855033 9.078030 8.950892 7.475030 10.731104 41 H 9.395098 10.163054 9.361102 7.496664 11.046369 42 H 8.869990 8.967388 7.739164 6.058347 9.744135 43 H 6.790459 6.732972 5.933780 4.932285 8.445405 44 H 5.971784 6.823971 6.903454 6.010001 9.151713 31 32 33 34 35 31 H 0.000000 32 H 2.683681 0.000000 33 H 4.347175 2.691866 0.000000 34 H 4.346219 4.341560 2.673225 0.000000 35 H 7.538638 7.425759 5.918674 4.934853 0.000000 36 H 7.496664 6.058347 4.932285 6.010001 4.205309 37 H 9.395098 8.869990 6.790459 5.971784 2.453742 38 H 9.361102 7.739164 5.933780 6.903454 4.902933 39 H 10.163054 8.967388 6.732972 6.823971 4.294510 40 H 11.046369 9.744135 8.445405 9.151713 5.628222 41 H 11.970968 10.985537 9.238787 9.283074 5.169740 42 H 10.985537 10.604917 9.032556 8.414038 3.604924 43 H 9.238787 9.032556 8.074785 7.672548 3.078250 44 H 9.283074 8.414038 7.672548 8.174723 4.578812 36 37 38 39 40 36 H 0.000000 37 H 4.903228 0.000000 38 H 2.453694 4.284933 0.000000 39 H 4.294329 2.503933 2.503405 0.000000 40 H 3.688056 5.301767 3.112148 4.231194 0.000000 41 H 5.229876 3.951729 4.030813 3.331623 2.684782 42 H 5.606077 3.128481 5.344447 4.307368 4.343072 43 H 4.491456 4.326976 5.442147 5.477546 4.342177 44 H 3.031908 5.475658 4.240402 5.438917 2.690260 41 42 43 44 41 H 0.000000 42 H 2.683681 0.000000 43 H 4.347175 2.691866 0.000000 44 H 4.346219 4.341560 2.673225 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.137845 -0.405026 0.004572 2 6 0 0.585073 -0.329055 0.005701 3 6 0 1.401384 -0.621865 1.186366 4 6 0 2.219101 -1.758094 1.242959 5 6 0 2.627188 -2.389626 0.042177 6 6 0 2.216927 -1.803003 -1.180407 7 6 0 1.399039 -0.665664 -1.164780 8 6 0 4.693985 0.322073 -1.147401 9 6 0 5.208863 -0.260991 0.037203 10 6 0 4.649474 0.424889 1.143414 11 6 0 3.795210 1.447256 0.639977 12 6 0 3.823938 1.383779 -0.770576 13 6 0 -0.585073 0.329055 -0.005701 14 6 0 -1.401384 0.621865 -1.186366 15 6 0 -1.399039 0.665664 1.164780 16 26 0 -3.137845 0.405026 -0.004572 17 6 0 -2.219101 1.758094 -1.242959 18 6 0 -2.216927 1.803003 1.180407 19 6 0 -2.627188 2.389626 -0.042177 20 6 0 -4.693985 -0.322073 1.147401 21 6 0 -5.208863 0.260991 -0.037203 22 6 0 -4.649474 -0.424889 -1.143414 23 6 0 -3.795210 -1.447256 -0.639977 24 6 0 -3.823938 -1.383779 0.770576 25 1 0 1.234527 -0.070716 2.103227 26 1 0 2.669564 -2.059636 2.178835 27 1 0 3.314362 -3.221717 0.056694 28 1 0 2.665045 -2.139593 -2.105350 29 1 0 1.229533 -0.149642 -2.101338 30 1 0 4.913679 0.011367 -2.155174 31 1 0 5.882866 -1.100044 0.088371 32 1 0 4.828014 0.204977 2.182734 33 1 0 3.203613 2.127822 1.228728 34 1 0 3.256254 2.006540 -1.441225 35 1 0 -1.234527 0.070716 -2.103227 36 1 0 -1.229533 0.149642 2.101338 37 1 0 -2.669564 2.059636 -2.178835 38 1 0 -2.665045 2.139593 2.105350 39 1 0 -3.314362 3.221717 -0.056694 40 1 0 -4.913679 -0.011367 2.155174 41 1 0 -5.882866 1.100044 -0.088371 42 1 0 -4.828014 -0.204977 -2.182734 43 1 0 -3.203613 -2.127822 -1.228728 44 1 0 -3.256254 -2.006540 1.441225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6619485 0.1106283 0.1061982 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2959.3435585203 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2959.2981996083 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67400 LenP2D= 142138. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.33D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000278 0.000176 0.000085 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.89436944 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67400 LenP2D= 142138. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.000941615 -0.000299808 -0.000186577 2 6 0.000073617 -0.000010916 -0.000031992 3 6 0.000042459 0.000129808 0.000178491 4 6 0.000141700 0.000037183 -0.000012354 5 6 0.000095982 0.000072997 0.000024714 6 6 0.000157656 0.000031284 -0.000017943 7 6 0.000071765 0.000113377 -0.000131237 8 6 0.000165972 0.000027012 0.000079159 9 6 0.000014422 -0.000011274 -0.000002684 10 6 0.000109096 -0.000009568 -0.000068814 11 6 0.000107543 -0.000029761 0.000004893 12 6 0.000024489 0.000107635 0.000074718 13 6 -0.000073617 0.000010916 0.000031992 14 6 -0.000042459 -0.000129808 -0.000178491 15 6 -0.000071765 -0.000113377 0.000131237 16 26 0.000941615 0.000299808 0.000186577 17 6 -0.000141700 -0.000037183 0.000012354 18 6 -0.000157656 -0.000031284 0.000017943 19 6 -0.000095982 -0.000072997 -0.000024714 20 6 -0.000165972 -0.000027012 -0.000079159 21 6 -0.000014422 0.000011274 0.000002684 22 6 -0.000109096 0.000009568 0.000068814 23 6 -0.000107543 0.000029761 -0.000004893 24 6 -0.000024489 -0.000107635 -0.000074718 25 1 -0.000020254 -0.000020840 -0.000007613 26 1 -0.000040303 -0.000051133 0.000004287 27 1 0.000025880 -0.000000008 0.000030127 28 1 -0.000014675 -0.000046660 -0.000004316 29 1 0.000002894 -0.000018824 -0.000006692 30 1 -0.000041831 -0.000012886 -0.000004316 31 1 -0.000002590 -0.000017563 -0.000023890 32 1 -0.000020370 -0.000044030 0.000008575 33 1 0.000012318 -0.000013839 0.000030579 34 1 -0.000010863 0.000021418 0.000017440 35 1 0.000020254 0.000020840 0.000007613 36 1 -0.000002894 0.000018824 0.000006692 37 1 0.000040303 0.000051133 -0.000004287 38 1 0.000014675 0.000046660 0.000004316 39 1 -0.000025880 0.000000008 -0.000030127 40 1 0.000041831 0.000012886 0.000004316 41 1 0.000002590 0.000017563 0.000023890 42 1 0.000020370 0.000044030 -0.000008575 43 1 -0.000012318 0.000013839 -0.000030579 44 1 0.000010863 -0.000021418 -0.000017440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941615 RMS 0.000138464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074293 RMS 0.000021707 Search for a local minimum. Step number 18 out of a maximum of 264 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= -1.08D-05 DEPred=-4.37D-06 R= 2.46D+00 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 4.8665D+00 2.8588D-01 Trust test= 2.46D+00 RLast= 9.53D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00079 0.00230 0.00409 0.00634 0.01156 Eigenvalues --- 0.01606 0.01978 0.02262 0.02306 0.02514 Eigenvalues --- 0.02643 0.02746 0.02938 0.03244 0.03248 Eigenvalues --- 0.03281 0.03302 0.03440 0.03500 0.03542 Eigenvalues --- 0.03577 0.03604 0.03624 0.03682 0.03784 Eigenvalues --- 0.03841 0.03861 0.03883 0.03906 0.03912 Eigenvalues --- 0.03953 0.03966 0.03984 0.03995 0.04153 Eigenvalues --- 0.04183 0.04254 0.04274 0.04353 0.04367 Eigenvalues --- 0.04494 0.04540 0.04666 0.04679 0.04715 Eigenvalues --- 0.04720 0.04781 0.04850 0.05080 0.05132 Eigenvalues --- 0.05168 0.05244 0.05584 0.05656 0.05845 Eigenvalues --- 0.05856 0.05933 0.06384 0.06438 0.09023 Eigenvalues --- 0.09646 0.09900 0.10236 0.10300 0.11075 Eigenvalues --- 0.11644 0.11752 0.12367 0.12442 0.13448 Eigenvalues --- 0.13713 0.14092 0.14195 0.14925 0.15192 Eigenvalues --- 0.15920 0.16105 0.16247 0.16425 0.17880 Eigenvalues --- 0.18428 0.22753 0.23880 0.23911 0.24168 Eigenvalues --- 0.24404 0.24832 0.25419 0.25960 0.27027 Eigenvalues --- 0.27758 0.28144 0.29633 0.30787 0.32256 Eigenvalues --- 0.32266 0.33549 0.33666 0.36747 0.37192 Eigenvalues --- 0.37226 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37235 0.37243 0.37281 0.38064 0.41165 Eigenvalues --- 0.43669 0.44089 0.47234 0.47937 0.50771 Eigenvalues --- 0.65625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.23602219D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.55401 -2.89696 1.54776 0.19309 -0.39791 Iteration 1 RMS(Cart)= 0.00659450 RMS(Int)= 0.00005381 Iteration 2 RMS(Cart)= 0.00004569 RMS(Int)= 0.00002472 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002472 ClnCor: largest displacement from symmetrization is 6.44D-06 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99039 -0.00003 -0.00029 -0.00021 -0.00047 3.98992 R2 3.87670 -0.00003 -0.00004 -0.00018 -0.00021 3.87649 R3 3.87317 -0.00007 -0.00075 0.00006 -0.00071 3.87245 R4 3.87583 -0.00006 -0.00097 -0.00005 -0.00103 3.87480 R5 3.99030 -0.00007 -0.00159 -0.00033 -0.00187 3.98843 R6 3.90826 0.00002 -0.00119 0.00019 -0.00101 3.90725 R7 3.92360 0.00000 -0.00047 0.00023 -0.00030 3.92330 R8 3.90526 0.00000 0.00052 0.00023 0.00072 3.90598 R9 3.90347 0.00003 0.00001 0.00023 0.00023 3.90370 R10 3.90557 0.00005 -0.00071 0.00029 -0.00043 3.90514 R11 2.76835 -0.00002 0.00004 0.00013 0.00012 2.76847 R12 2.76822 -0.00001 -0.00001 0.00015 0.00007 2.76829 R13 2.53708 -0.00006 0.00001 0.00000 0.00001 2.53709 R14 2.64756 0.00003 -0.00019 0.00021 0.00003 2.64758 R15 2.04601 -0.00001 -0.00009 0.00004 -0.00005 2.04596 R16 2.67731 -0.00004 0.00015 -0.00001 0.00013 2.67744 R17 2.04380 0.00001 -0.00001 0.00001 0.00000 2.04380 R18 2.67725 0.00000 0.00012 -0.00003 0.00012 2.67737 R19 2.03950 0.00002 0.00004 -0.00001 0.00003 2.03953 R20 2.64746 0.00003 0.00007 0.00004 0.00012 2.64758 R21 2.04372 0.00001 0.00002 -0.00001 0.00001 2.04373 R22 2.04593 -0.00001 -0.00010 0.00004 -0.00006 2.04587 R23 2.67805 0.00001 0.00004 -0.00018 -0.00006 2.67799 R24 2.68992 0.00007 0.00031 0.00006 0.00036 2.69028 R25 2.03566 0.00000 0.00001 0.00000 0.00001 2.03567 R26 2.67718 0.00002 0.00019 -0.00013 0.00013 2.67731 R27 2.03609 0.00001 -0.00001 0.00000 0.00000 2.03609 R28 2.69142 0.00001 0.00002 -0.00007 -0.00003 2.69139 R29 2.03567 0.00001 0.00000 0.00000 0.00000 2.03567 R30 2.66881 0.00001 -0.00019 -0.00002 -0.00019 2.66862 R31 2.03511 0.00000 0.00000 0.00000 0.00001 2.03512 R32 2.03518 0.00001 0.00000 -0.00001 0.00000 2.03518 R33 2.76835 -0.00002 0.00004 0.00013 0.00012 2.76847 R34 2.76822 -0.00001 -0.00001 0.00015 0.00007 2.76829 R35 3.99039 -0.00003 -0.00029 -0.00021 -0.00047 3.98992 R36 2.64756 0.00003 -0.00019 0.00021 0.00003 2.64758 R37 2.04601 -0.00001 -0.00009 0.00004 -0.00005 2.04596 R38 3.99030 -0.00007 -0.00159 -0.00033 -0.00187 3.98843 R39 2.64746 0.00003 0.00007 0.00004 0.00012 2.64758 R40 2.04593 -0.00001 -0.00010 0.00004 -0.00006 2.04587 R41 3.87670 -0.00003 -0.00004 -0.00018 -0.00021 3.87649 R42 3.87583 -0.00006 -0.00097 -0.00005 -0.00103 3.87480 R43 3.87317 -0.00007 -0.00075 0.00006 -0.00071 3.87245 R44 3.90826 0.00002 -0.00119 0.00019 -0.00101 3.90725 R45 3.92360 0.00000 -0.00047 0.00023 -0.00030 3.92330 R46 3.90526 0.00000 0.00052 0.00023 0.00072 3.90598 R47 3.90347 0.00003 0.00001 0.00023 0.00023 3.90370 R48 3.90557 0.00005 -0.00071 0.00029 -0.00043 3.90514 R49 2.67731 -0.00004 0.00015 -0.00001 0.00013 2.67744 R50 2.04380 0.00001 -0.00001 0.00001 0.00000 2.04380 R51 2.67725 0.00000 0.00012 -0.00003 0.00012 2.67737 R52 2.04372 0.00001 0.00002 -0.00001 0.00001 2.04373 R53 2.03950 0.00002 0.00004 -0.00001 0.00003 2.03953 R54 2.67805 0.00001 0.00004 -0.00018 -0.00006 2.67799 R55 2.68992 0.00007 0.00031 0.00005 0.00036 2.69028 R56 2.03566 0.00000 0.00001 0.00000 0.00001 2.03567 R57 2.67718 0.00002 0.00019 -0.00013 0.00013 2.67731 R58 2.03609 0.00001 -0.00001 0.00000 0.00000 2.03609 R59 2.69142 0.00001 0.00002 -0.00007 -0.00003 2.69139 R60 2.03567 0.00001 0.00000 0.00000 0.00000 2.03567 R61 2.66881 0.00001 -0.00019 -0.00002 -0.00019 2.66862 R62 2.03511 0.00000 0.00000 0.00000 0.00001 2.03512 R63 2.03518 0.00001 0.00000 -0.00001 0.00000 2.03518 A1 1.25078 0.00002 0.00011 0.00011 0.00021 1.25098 A2 1.45465 0.00003 0.00055 0.00009 0.00060 1.45526 A3 1.18110 0.00003 0.00073 0.00004 0.00071 1.18181 A4 2.88234 -0.00002 -0.00610 -0.00087 -0.00700 2.87535 A5 2.52973 0.00000 0.00570 0.00084 0.00659 2.53632 A6 1.91169 -0.00002 0.00303 0.00053 0.00360 1.91530 A7 1.75344 -0.00002 -0.00240 -0.00023 -0.00259 1.75085 A8 2.17946 -0.00003 -0.00638 -0.00085 -0.00721 2.17225 A9 1.26413 0.00002 0.00046 0.00000 0.00047 1.26459 A10 1.45463 0.00003 0.00073 0.00005 0.00076 1.45539 A11 2.70240 0.00000 0.00699 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-0.00560 2.96720 D177 1.16858 0.00005 0.01139 0.00149 0.01296 1.18154 D178 1.24617 0.00000 -0.00335 -0.00056 -0.00391 1.24226 D179 1.86706 -0.00002 -0.00617 -0.00095 -0.00713 1.85993 D180 -2.48633 0.00000 0.00043 -0.00014 0.00027 -2.48606 D181 -3.13922 -0.00001 0.00058 -0.00024 0.00034 -3.13887 D182 2.45012 0.00000 0.00064 -0.00024 0.00039 2.45050 D183 0.37795 -0.00002 -0.00532 -0.00101 -0.00634 0.37162 D184 0.77930 -0.00001 -0.00484 -0.00058 -0.00539 0.77391 D185 -1.02493 0.00004 0.01176 0.00135 0.01317 -1.01176 D186 -0.94734 -0.00001 -0.00298 -0.00070 -0.00370 -0.95103 D187 -0.32644 -0.00003 -0.00581 -0.00110 -0.00692 -0.33336 D188 0.37248 -0.00001 -0.00003 0.00019 0.00016 0.37264 D189 -2.94156 0.00000 -0.00003 0.00022 0.00019 -2.94137 D190 -2.97728 0.00000 0.00034 0.00000 0.00034 -2.97694 D191 -0.00812 0.00001 0.00034 0.00003 0.00037 -0.00775 D192 3.10477 0.00001 0.00068 -0.00012 0.00055 3.10532 D193 -2.50269 0.00002 0.00079 -0.00009 0.00070 -2.50199 D194 -0.97524 0.00003 -0.00190 -0.00020 -0.00215 -0.97739 D195 -0.48809 -0.00001 -0.00252 -0.00076 -0.00327 -0.49137 D196 0.22298 -0.00001 -0.00313 -0.00097 -0.00409 0.21889 D197 0.91855 -0.00002 -0.00108 -0.00081 -0.00189 0.91666 D198 2.67862 -0.00003 -0.00897 -0.00174 -0.01072 2.66790 D199 -3.10478 -0.00001 -0.00097 -0.00001 -0.00097 -3.10575 D200 2.50274 -0.00002 -0.00085 -0.00008 -0.00092 2.50181 D201 -0.18391 -0.00002 -0.00823 -0.00096 -0.00921 -0.19312 D202 0.51850 -0.00001 -0.00748 -0.00085 -0.00834 0.51016 D203 0.98057 -0.00001 -0.00610 -0.00056 -0.00661 0.97396 D204 -1.32823 0.00003 -0.00480 -0.00008 -0.00488 -1.33311 D205 -0.88599 -0.00002 -0.00762 -0.00079 -0.00841 -0.89440 D206 2.51513 -0.00002 -0.00020 -0.00011 -0.00026 2.51487 D207 -2.51436 0.00001 0.00045 -0.00011 0.00034 -2.51402 D208 -0.70986 -0.00001 -0.00643 -0.00081 -0.00726 -0.71713 D209 0.01938 -0.00002 -0.00603 -0.00101 -0.00704 0.01234 D210 0.74208 -0.00001 -0.00427 -0.00093 -0.00518 0.73690 D211 1.31239 -0.00005 0.00173 -0.00082 0.00087 1.31326 D212 -1.28677 0.00003 -0.01026 -0.00074 -0.01105 -1.29782 D213 2.10900 0.00003 -0.01901 -0.00238 -0.02132 2.08768 D214 0.69412 -0.00001 -0.00359 -0.00080 -0.00443 0.68968 D215 -1.41836 -0.00004 -0.00360 -0.00102 -0.00459 -1.42295 D216 -0.01987 -0.00003 -0.00395 -0.00090 -0.00486 -0.02473 D217 -0.71901 -0.00003 -0.00237 -0.00073 -0.00310 -0.72211 D218 -2.76221 0.00001 -0.00006 0.00003 -0.00005 -2.76226 D219 2.75588 0.00001 0.00003 0.00005 0.00007 2.75595 D220 -1.44476 -0.00002 -0.00917 -0.00130 -0.01049 -1.45525 D221 1.49625 -0.00001 -0.00228 -0.00084 -0.00316 1.49309 D222 -0.72589 -0.00001 -0.00557 -0.00084 -0.00639 -0.73228 D223 0.76767 -0.00001 -0.00345 -0.00077 -0.00422 0.76345 D224 0.02237 -0.00003 -0.00508 -0.00087 -0.00593 0.01644 D225 -2.76183 0.00001 -0.00016 -0.00001 -0.00016 -2.76199 D226 2.76273 0.00002 -0.00011 0.00002 -0.00008 2.76265 D227 -0.65097 0.00000 -0.00752 -0.00108 -0.00859 -0.65956 D228 -2.00058 -0.00005 -0.01917 -0.00273 -0.02194 -2.02252 D229 0.06437 0.00000 -0.00730 -0.00098 -0.00827 0.05611 D230 1.46810 -0.00001 -0.00331 -0.00076 -0.00411 1.46400 D231 0.75628 0.00000 -0.00583 -0.00074 -0.00657 0.74971 D232 2.76254 0.00001 0.00003 0.00000 0.00005 2.76259 D233 -2.75646 0.00002 0.00028 0.00000 0.00029 -2.75616 D234 0.22301 0.00000 -0.00795 -0.00108 -0.00908 0.21394 D235 -1.00019 -0.00003 -0.00726 -0.00096 -0.00820 -1.00839 D236 0.83257 0.00001 -0.00773 -0.00080 -0.00855 0.82403 D237 -1.49787 -0.00006 -0.00518 -0.00120 -0.00638 -1.50425 D238 1.34425 0.00002 -0.01033 -0.00053 -0.01082 1.33343 D239 -2.76081 0.00000 -0.00035 -0.00005 -0.00037 -2.76118 D240 2.76368 0.00000 -0.00048 0.00000 -0.00048 2.76320 D241 1.03849 0.00002 -0.00557 -0.00080 -0.00643 1.03206 D242 -0.17680 -0.00001 -0.00564 -0.00097 -0.00662 -0.18341 D243 -0.79661 -0.00002 -0.00317 -0.00077 -0.00394 -0.80055 D244 -1.31407 -0.00005 0.00303 -0.00055 0.00253 -1.31154 D245 -2.76266 0.00002 0.00028 0.00002 0.00031 -2.76235 D246 2.76158 0.00001 0.00030 0.00008 0.00036 2.76194 D247 -0.03679 0.00001 -0.00017 -0.00001 -0.00020 -0.03699 D248 -3.06305 0.00000 -0.00059 0.00013 -0.00048 -3.06352 D249 2.93286 0.00003 -0.00025 0.00031 0.00006 2.93292 D250 -0.09340 0.00002 -0.00067 0.00045 -0.00021 -0.09361 D251 0.03706 -0.00001 -0.00018 -0.00001 -0.00019 0.03687 D252 3.06336 -0.00001 0.00024 -0.00017 0.00008 3.06344 D253 -2.93380 -0.00002 -0.00027 -0.00006 -0.00033 -2.93412 D254 0.09250 -0.00002 0.00016 -0.00021 -0.00005 0.09245 D255 -0.01161 0.00000 0.00013 0.00006 0.00016 -0.01144 D256 -3.12139 0.00001 -0.00105 0.00021 -0.00085 -3.12224 D257 3.12024 -0.00002 -0.00003 -0.00022 -0.00026 3.11998 D258 0.01046 -0.00001 -0.00121 -0.00007 -0.00128 0.00918 D259 0.00785 0.00000 -0.00003 -0.00007 -0.00007 0.00778 D260 3.11189 -0.00001 -0.00028 -0.00006 -0.00033 3.11156 D261 -3.12402 0.00002 0.00013 0.00022 0.00036 -3.12366 D262 -0.01998 0.00001 -0.00012 0.00022 0.00009 -0.01988 D263 0.01094 0.00000 -0.00018 -0.00003 -0.00020 0.01074 D264 -3.11824 0.00002 -0.00031 -0.00002 -0.00031 -3.11855 D265 3.12074 -0.00001 0.00100 -0.00018 0.00081 3.12155 D266 -0.00844 0.00000 0.00086 -0.00017 0.00069 -0.00774 D267 -0.00608 0.00000 0.00016 -0.00001 0.00015 -0.00593 D268 -3.11355 0.00000 0.00031 0.00011 0.00042 -3.11312 D269 3.12312 -0.00001 0.00030 -0.00003 0.00027 3.12339 D270 0.01565 -0.00001 0.00045 0.00009 0.00054 0.01620 D271 -0.00109 0.00000 -0.00008 0.00005 -0.00005 -0.00114 D272 -3.10525 0.00001 0.00018 0.00004 0.00023 -3.10502 D273 3.10650 -0.00001 -0.00025 -0.00007 -0.00034 3.10617 D274 0.00235 0.00001 0.00001 -0.00008 -0.00006 0.00229 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.033422 0.001800 NO RMS Displacement 0.006601 0.001200 NO Predicted change in Energy=-2.316121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136352 -0.407133 0.008208 2 6 0 0.584850 -0.329430 0.007066 3 6 0 1.399411 -0.619874 1.189600 4 6 0 2.216500 -1.756388 1.249745 5 6 0 2.625150 -2.391103 0.050753 6 6 0 2.216521 -1.807472 -1.173883 7 6 0 1.399554 -0.669347 -1.161989 8 6 0 4.683190 0.327992 -1.150224 9 6 0 5.207133 -0.259671 0.028076 10 6 0 4.654206 0.420287 1.141258 11 6 0 3.794716 1.443332 0.648249 12 6 0 3.813742 1.386573 -0.762656 13 6 0 -0.584850 0.329430 -0.007066 14 6 0 -1.399411 0.619874 -1.189600 15 6 0 -1.399554 0.669347 1.161989 16 26 0 -3.136352 0.407133 -0.008208 17 6 0 -2.216500 1.756388 -1.249745 18 6 0 -2.216521 1.807472 1.173883 19 6 0 -2.625150 2.391103 -0.050753 20 6 0 -4.683190 -0.327992 1.150224 21 6 0 -5.207133 0.259671 -0.028076 22 6 0 -4.654206 -0.420287 -1.141258 23 6 0 -3.794716 -1.443332 -0.648249 24 6 0 -3.813742 -1.386573 0.762656 25 1 0 1.231870 -0.066077 2.104707 26 1 0 2.666079 -2.056199 2.186604 27 1 0 3.311559 -3.223794 0.068047 28 1 0 2.665419 -2.147408 -2.097229 29 1 0 1.231385 -0.155284 -2.099827 30 1 0 4.896311 0.022073 -2.160873 31 1 0 5.883495 -1.097301 0.070685 32 1 0 4.840351 0.196190 2.178347 33 1 0 3.205875 2.119801 1.244445 34 1 0 3.240304 2.011128 -1.426708 35 1 0 -1.231870 0.066077 -2.104707 36 1 0 -1.231385 0.155284 2.099827 37 1 0 -2.666079 2.056199 -2.186604 38 1 0 -2.665419 2.147408 2.097229 39 1 0 -3.311559 3.223794 -0.068047 40 1 0 -4.896311 -0.022073 2.160873 41 1 0 -5.883495 1.097301 -0.070685 42 1 0 -4.840351 -0.196190 -2.178347 43 1 0 -3.205875 -2.119801 -1.244445 44 1 0 -3.240304 -2.011128 1.426708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.552685 0.000000 3 C 2.111377 1.465010 0.000000 4 C 2.051349 2.498548 1.401041 0.000000 5 C 2.049213 2.900901 2.436526 1.416842 0.000000 6 C 2.050458 2.498319 2.768413 2.424167 1.416804 7 C 2.110589 1.464915 2.352110 2.768668 2.436651 8 C 2.067626 4.309050 4.142032 4.023562 3.615432 9 C 2.076120 4.622857 3.997203 3.560411 3.348156 10 C 2.066956 4.290469 3.417304 3.269877 3.634582 11 C 2.065748 3.722505 3.207393 3.618118 4.053119 12 C 2.066512 3.736695 3.696774 4.059452 4.042923 13 C 3.793429 1.342570 2.504093 3.711842 4.208175 14 C 4.802357 2.504093 3.876980 4.967076 5.177021 15 C 4.802548 2.503850 3.081730 4.355197 5.176818 16 Fe 6.325355 3.793429 4.802357 5.909001 6.405349 17 C 5.909001 3.711842 4.967076 6.183732 6.506500 18 C 5.909021 3.711535 4.355137 5.688456 6.506245 19 C 6.405349 4.208175 5.177021 6.506500 7.102495 20 C 7.902892 5.390645 6.089727 7.046697 7.673141 21 C 8.370166 5.821970 6.775157 7.797926 8.269067 22 C 7.874912 5.364197 6.489916 7.396531 7.635053 23 C 7.038774 4.566269 5.570882 6.311505 6.526986 24 C 7.059200 4.586511 5.286499 6.061174 6.555548 25 H 2.852837 2.210902 1.082673 2.134855 3.400838 26 H 2.772361 3.473274 2.159049 1.081532 2.162336 27 H 2.822739 3.976934 3.419735 2.179184 1.079273 28 H 2.771859 3.473020 3.839190 3.399509 2.162137 29 H 2.852392 2.210731 3.326321 3.841044 3.400950 30 H 2.826055 4.838617 4.885293 4.687925 3.984079 31 H 2.833201 5.354373 4.646172 3.907868 3.505871 32 H 2.824379 4.806249 3.672009 3.399921 4.015951 33 H 2.813985 3.794682 3.282094 4.000467 4.702170 34 H 2.813854 3.819078 4.141996 4.733472 4.684116 35 H 4.875418 2.813625 4.271607 5.144413 5.055724 36 H 4.875275 2.813060 2.889718 4.032994 5.055260 37 H 6.674834 4.590420 5.923540 7.084059 7.265078 38 H 6.674596 4.589962 5.000448 6.308009 7.264727 39 H 7.400338 5.273808 6.208760 7.556337 8.172251 40 H 8.325017 5.897159 6.398191 7.377674 8.163166 41 H 9.144790 6.624280 7.587999 8.688900 9.196779 42 H 8.273652 5.850350 7.103324 7.999074 8.094457 43 H 6.687766 4.375077 5.420610 5.979565 5.979297 44 H 6.726566 4.413082 4.849614 5.465612 6.036653 6 7 8 9 10 6 C 0.000000 7 C 1.401037 0.000000 8 C 3.262701 3.431776 0.000000 9 C 3.575493 4.010205 1.417129 0.000000 10 C 4.033000 4.133402 2.293523 1.416773 0.000000 11 C 4.047047 3.671127 2.295185 2.297772 1.424220 12 C 3.594739 3.196026 1.423637 2.297154 2.294555 13 C 3.711535 2.503850 5.390645 5.821970 5.364197 14 C 4.355137 3.081730 6.089727 6.775157 6.489916 15 C 4.966582 3.876595 6.516335 6.767359 6.058917 16 Fe 5.909021 4.802548 7.902892 8.370166 7.874912 17 C 5.688456 4.355197 7.046697 7.797926 7.396531 18 C 6.183178 4.966582 7.429424 7.790802 7.009440 19 C 6.506245 5.176818 7.673141 8.269067 7.635053 20 C 7.429424 6.516335 9.667028 9.954012 9.367335 21 C 7.790802 6.767359 9.954012 10.427358 9.931724 22 C 7.009440 6.058917 9.367335 9.931724 9.620966 23 C 6.045152 5.276687 8.675508 9.104490 8.835140 24 C 6.347552 5.603314 8.876750 9.120619 8.666847 25 H 3.840722 3.326162 4.760407 4.489163 3.588477 26 H 3.399535 3.839338 4.570287 3.787309 3.343408 27 H 2.178868 3.419641 3.997591 3.518638 4.029119 28 H 1.081496 2.159109 3.331039 3.813238 4.586516 29 H 2.134851 1.082627 3.612514 4.510592 4.748855 30 H 3.391557 3.701776 1.077228 2.228787 3.334856 31 H 3.937002 4.669942 2.227737 1.077453 2.227184 32 H 4.704954 4.872996 3.334885 2.228453 1.077229 33 H 4.717055 4.102812 3.335788 3.338634 2.235321 34 H 3.961534 3.262420 2.234124 3.337864 3.335318 35 H 4.033364 2.890322 5.997297 6.790849 6.731096 36 H 5.143700 4.270984 6.750915 6.776345 5.969025 37 H 6.308196 5.000781 7.620534 8.500325 8.205940 38 H 7.083402 5.922889 8.237613 8.488374 7.581143 39 H 7.556201 6.208691 8.571627 9.203906 8.530855 40 H 8.056093 7.148308 10.141634 10.328836 9.614972 41 H 8.675541 7.573295 10.649510 11.173770 10.628749 42 H 7.307847 6.339817 9.593208 10.287092 10.077026 43 H 5.431842 4.829140 8.260624 8.709655 8.597936 44 H 6.048263 5.479965 8.654121 8.739734 8.265383 11 12 13 14 15 11 C 0.000000 12 C 1.412175 0.000000 13 C 4.566269 4.586511 0.000000 14 C 5.570882 5.286499 1.465010 0.000000 15 C 5.276687 5.603314 1.464915 2.352110 0.000000 16 Fe 7.038774 7.059200 2.552685 2.111377 2.110589 17 C 6.311505 6.061174 2.498548 1.401041 2.768668 18 C 6.045152 6.347552 2.498319 2.768413 1.401037 19 C 6.526986 6.555548 2.900901 2.436526 2.436651 20 C 8.675508 8.876750 4.309050 4.142032 3.431776 21 C 9.104490 9.120619 4.622857 3.997203 4.010205 22 C 8.835140 8.666847 4.290469 3.417304 4.133402 23 C 8.222725 8.118503 3.722505 3.207393 3.671127 24 C 8.118503 8.258053 3.736695 3.696774 3.196026 25 H 3.311762 4.122867 2.813625 4.271607 2.890322 26 H 3.985859 4.676318 4.590420 5.923540 5.000781 27 H 4.727804 4.711448 5.273808 6.208760 6.208691 28 H 4.659010 3.948260 4.589962 5.000448 5.922889 29 H 4.083890 3.291492 2.813060 2.889718 4.270984 30 H 3.335364 2.233568 5.897159 6.398191 7.148308 31 H 3.339370 3.338857 6.624280 7.587999 7.573295 32 H 2.233813 3.334733 5.850350 7.103324 6.339817 33 H 1.076938 2.221617 4.375077 5.420610 4.829140 34 H 2.221533 1.076970 4.413082 4.849614 5.479965 35 H 5.894248 5.385444 2.210902 1.082673 3.326162 36 H 5.387749 5.929856 2.210731 3.326321 1.082627 37 H 7.081939 6.668141 3.473274 2.159049 3.839338 38 H 6.657973 7.123015 3.473020 3.839190 2.159109 39 H 7.360861 7.391061 3.976934 3.419735 3.419641 40 H 8.942561 9.294963 4.838617 4.885293 3.701776 41 H 9.711043 9.726197 5.354373 4.646172 4.669942 42 H 9.232663 8.910817 4.806249 3.672009 4.872996 43 H 8.080005 7.861412 3.794682 3.282094 4.102812 44 H 7.875963 8.130022 3.819078 4.141996 3.262420 16 17 18 19 20 16 Fe 0.000000 17 C 2.051349 0.000000 18 C 2.050458 2.424167 0.000000 19 C 2.049213 1.416842 1.416804 0.000000 20 C 2.067626 4.023562 3.262701 3.615432 0.000000 21 C 2.076120 3.560411 3.575493 3.348156 1.417129 22 C 2.066956 3.269877 4.033000 3.634582 2.293523 23 C 2.065748 3.618118 4.047047 4.053119 2.295185 24 C 2.066512 4.059452 3.594739 4.042923 1.423637 25 H 4.875418 5.144413 4.033364 5.055724 5.997297 26 H 6.674834 7.084059 6.308196 7.265078 7.620534 27 H 7.400338 7.556337 7.556201 8.172251 8.571627 28 H 6.674596 6.308009 7.083402 7.264727 8.237613 29 H 4.875275 4.032994 5.143700 5.055260 6.750915 30 H 8.325017 7.377674 8.056093 8.163166 10.141634 31 H 9.144790 8.688900 8.675541 9.196779 10.649510 32 H 8.273652 7.999074 7.307847 8.094457 9.593208 33 H 6.687766 5.979565 5.431842 5.979297 8.260624 34 H 6.726566 5.465612 6.048263 6.036653 8.654121 35 H 2.852837 2.134855 3.840722 3.400838 4.760407 36 H 2.852392 3.841044 2.134851 3.400950 3.612514 37 H 2.772361 1.081532 3.399535 2.162336 4.570287 38 H 2.771859 3.399509 1.081496 2.162137 3.331039 39 H 2.822739 2.179184 2.178868 1.079273 3.997591 40 H 2.826055 4.687925 3.391557 3.984079 1.077228 41 H 2.833201 3.907868 3.937002 3.505871 2.227737 42 H 2.824379 3.399921 4.704954 4.015951 3.334885 43 H 2.813985 4.000467 4.717055 4.702170 3.335788 44 H 2.813854 4.733472 3.961534 4.684116 2.234124 21 22 23 24 25 21 C 0.000000 22 C 1.416773 0.000000 23 C 2.297772 1.424220 0.000000 24 C 2.297154 2.294555 1.412175 0.000000 25 H 6.790849 6.731096 5.894248 5.385444 0.000000 26 H 8.500325 8.205940 7.081939 6.668141 2.454434 27 H 9.203906 8.530855 7.360861 7.391061 4.294678 28 H 8.488374 7.581143 6.657973 7.123015 4.903393 29 H 6.776345 5.969025 5.387749 5.929856 4.205480 30 H 10.328836 9.614972 8.942561 9.294963 5.624151 31 H 11.173770 10.628749 9.711043 9.726197 5.180567 32 H 10.287092 10.077026 9.232663 8.910817 3.618749 33 H 8.709655 8.597936 8.080005 7.861412 3.068357 34 H 8.739734 8.265383 7.875963 8.130022 4.562837 35 H 4.489163 3.588477 3.311762 4.122867 4.879206 36 H 4.510592 4.748855 4.083890 3.291492 2.473186 37 H 3.787309 3.343408 3.985859 4.676318 6.173606 38 H 3.813238 4.586516 4.659010 3.948260 4.482012 39 H 3.518638 4.029119 4.727804 4.711448 6.015552 40 H 2.228787 3.334856 3.335364 2.233568 6.128597 41 H 1.077453 2.227184 3.339370 3.338857 7.530883 42 H 2.228453 1.077229 2.233813 3.334733 7.431915 43 H 3.338634 2.235321 1.076938 2.221617 5.926903 44 H 3.337864 3.335318 2.221533 1.076970 4.923743 26 27 28 29 30 26 H 0.000000 27 H 2.503639 0.000000 28 H 4.284804 2.502903 0.000000 29 H 4.903602 4.294479 2.454591 0.000000 30 H 5.309775 4.244429 3.112488 3.669723 0.000000 31 H 3.968420 3.337189 4.019775 5.219257 2.684657 32 H 3.130620 4.299635 5.338852 5.608114 4.343073 33 H 4.314861 5.472576 5.446830 4.500975 4.342146 34 H 5.470731 5.444609 4.251295 3.030212 2.690296 35 H 6.173606 6.015552 4.482012 2.473186 6.128597 36 H 4.482010 6.015367 6.172743 4.878400 7.464581 37 H 8.029239 8.288180 6.789931 4.482010 7.831224 38 H 6.789931 8.288043 8.028496 6.172743 8.934665 39 H 8.288180 9.244220 8.288043 6.015367 9.055389 40 H 7.831224 9.055389 8.934665 7.464581 10.703966 41 H 9.388031 10.160715 9.365839 7.503859 11.033096 42 H 8.880255 8.981443 7.755670 6.072382 9.739124 43 H 6.801175 6.739316 5.932966 4.927503 8.430474 44 H 5.955236 6.800252 6.878537 5.989709 9.121905 31 32 33 34 35 31 H 0.000000 32 H 2.683935 0.000000 33 H 4.347080 2.691462 0.000000 34 H 4.346375 4.341725 2.673584 0.000000 35 H 7.530883 7.431915 5.926903 4.923743 0.000000 36 H 7.503859 6.072382 4.927503 5.989709 4.205480 37 H 9.388031 8.880255 6.801175 5.955236 2.454434 38 H 9.365839 7.755670 5.932966 6.878537 4.903393 39 H 10.160715 8.981443 6.739316 6.800252 4.294678 40 H 11.033096 9.739124 8.430474 9.121905 5.624151 41 H 11.970727 10.994136 9.240764 9.269174 5.180567 42 H 10.994136 10.623123 9.045500 8.410363 3.618749 43 H 9.240764 9.045500 8.079563 7.658395 3.068357 44 H 9.269174 8.410363 7.658395 8.143636 4.562837 36 37 38 39 40 36 H 0.000000 37 H 4.903602 0.000000 38 H 2.454591 4.284804 0.000000 39 H 4.294479 2.503639 2.502903 0.000000 40 H 3.669723 5.309775 3.112488 4.244429 0.000000 41 H 5.219257 3.968420 4.019775 3.337189 2.684657 42 H 5.608114 3.130620 5.338852 4.299635 4.343073 43 H 4.500975 4.314861 5.446830 5.472576 4.342146 44 H 3.030212 5.470731 4.251295 5.444609 2.690296 41 42 43 44 41 H 0.000000 42 H 2.683935 0.000000 43 H 4.347080 2.691462 0.000000 44 H 4.346375 4.341725 2.673584 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136352 -0.407133 0.008208 2 6 0 0.584850 -0.329430 0.007066 3 6 0 1.399411 -0.619874 1.189600 4 6 0 2.216500 -1.756388 1.249745 5 6 0 2.625150 -2.391103 0.050753 6 6 0 2.216521 -1.807472 -1.173883 7 6 0 1.399554 -0.669347 -1.161989 8 6 0 4.683190 0.327992 -1.150224 9 6 0 5.207133 -0.259671 0.028076 10 6 0 4.654206 0.420287 1.141258 11 6 0 3.794716 1.443332 0.648249 12 6 0 3.813742 1.386573 -0.762656 13 6 0 -0.584850 0.329430 -0.007066 14 6 0 -1.399411 0.619874 -1.189600 15 6 0 -1.399554 0.669347 1.161989 16 26 0 -3.136352 0.407133 -0.008208 17 6 0 -2.216500 1.756388 -1.249745 18 6 0 -2.216521 1.807472 1.173883 19 6 0 -2.625150 2.391103 -0.050753 20 6 0 -4.683190 -0.327992 1.150224 21 6 0 -5.207133 0.259671 -0.028076 22 6 0 -4.654206 -0.420287 -1.141258 23 6 0 -3.794716 -1.443332 -0.648249 24 6 0 -3.813742 -1.386573 0.762656 25 1 0 1.231870 -0.066077 2.104707 26 1 0 2.666079 -2.056199 2.186604 27 1 0 3.311559 -3.223794 0.068047 28 1 0 2.665419 -2.147408 -2.097229 29 1 0 1.231385 -0.155284 -2.099827 30 1 0 4.896311 0.022073 -2.160873 31 1 0 5.883495 -1.097301 0.070685 32 1 0 4.840351 0.196190 2.178347 33 1 0 3.205875 2.119801 1.244445 34 1 0 3.240304 2.011128 -1.426708 35 1 0 -1.231870 0.066077 -2.104707 36 1 0 -1.231385 0.155284 2.099827 37 1 0 -2.666079 2.056199 -2.186604 38 1 0 -2.665419 2.147408 2.097229 39 1 0 -3.311559 3.223794 -0.068047 40 1 0 -4.896311 -0.022073 2.160873 41 1 0 -5.883495 1.097301 -0.070685 42 1 0 -4.840351 -0.196190 -2.178347 43 1 0 -3.205875 -2.119801 -1.244445 44 1 0 -3.240304 -2.011128 1.426708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6615022 0.1107650 0.1063149 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2959.9915803521 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2959.9461982122 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67416 LenP2D= 142176. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.34D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000279 0.000172 0.000070 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) 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(AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.89437704 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67416 LenP2D= 142176. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.000931878 0.000060266 -0.000274957 2 6 -0.000003158 -0.000030882 -0.000000579 3 6 0.000076039 0.000060372 0.000050289 4 6 0.000142711 -0.000000754 -0.000048234 5 6 0.000105521 0.000001160 0.000023559 6 6 0.000132567 -0.000058425 0.000034369 7 6 0.000040887 -0.000007360 0.000004784 8 6 0.000174554 0.000029323 0.000117372 9 6 0.000045787 0.000006661 -0.000004023 10 6 0.000070014 -0.000042021 -0.000048738 11 6 0.000186326 -0.000063467 0.000068366 12 6 0.000099846 0.000055984 0.000017804 13 6 0.000003158 0.000030882 0.000000579 14 6 -0.000076039 -0.000060372 -0.000050289 15 6 -0.000040887 0.000007360 -0.000004784 16 26 0.000931878 -0.000060266 0.000274957 17 6 -0.000142711 0.000000754 0.000048234 18 6 -0.000132567 0.000058425 -0.000034369 19 6 -0.000105521 -0.000001160 -0.000023559 20 6 -0.000174554 -0.000029323 -0.000117372 21 6 -0.000045787 -0.000006661 0.000004023 22 6 -0.000070014 0.000042021 0.000048738 23 6 -0.000186326 0.000063467 -0.000068366 24 6 -0.000099846 -0.000055984 -0.000017804 25 1 -0.000010051 -0.000026126 0.000008481 26 1 -0.000055654 -0.000029479 0.000013774 27 1 0.000025813 0.000008316 0.000024152 28 1 -0.000028797 0.000001687 -0.000026412 29 1 0.000010818 -0.000013748 -0.000021523 30 1 -0.000037885 -0.000007642 -0.000005889 31 1 -0.000020441 -0.000028139 -0.000019673 32 1 -0.000011346 -0.000036355 0.000005826 33 1 -0.000005368 -0.000009131 0.000006267 34 1 -0.000011964 0.000034736 0.000042907 35 1 0.000010051 0.000026126 -0.000008481 36 1 -0.000010818 0.000013748 0.000021523 37 1 0.000055654 0.000029479 -0.000013774 38 1 0.000028797 -0.000001687 0.000026412 39 1 -0.000025813 -0.000008316 -0.000024152 40 1 0.000037885 0.000007642 0.000005889 41 1 0.000020441 0.000028139 0.000019673 42 1 0.000011346 0.000036355 -0.000005826 43 1 0.000005368 0.000009131 -0.000006267 44 1 0.000011964 -0.000034736 -0.000042907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931878 RMS 0.000131919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069295 RMS 0.000018321 Search for a local minimum. Step number 19 out of a maximum of 264 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= -7.60D-06 DEPred=-2.32D-06 R= 3.28D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 4.8665D+00 2.7996D-01 Trust test= 3.28D+00 RLast= 9.33D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00072 0.00230 0.00409 0.00630 0.01086 Eigenvalues --- 0.01606 0.01788 0.02264 0.02308 0.02514 Eigenvalues --- 0.02606 0.02756 0.02763 0.03240 0.03241 Eigenvalues --- 0.03281 0.03297 0.03408 0.03502 0.03545 Eigenvalues --- 0.03579 0.03604 0.03663 0.03682 0.03787 Eigenvalues --- 0.03839 0.03861 0.03882 0.03913 0.03914 Eigenvalues --- 0.03953 0.03964 0.03979 0.03994 0.04152 Eigenvalues --- 0.04184 0.04251 0.04291 0.04355 0.04370 Eigenvalues --- 0.04498 0.04525 0.04573 0.04666 0.04694 Eigenvalues --- 0.04715 0.04776 0.04846 0.05073 0.05084 Eigenvalues --- 0.05167 0.05257 0.05585 0.05609 0.05818 Eigenvalues --- 0.05845 0.05958 0.06053 0.06388 0.08321 Eigenvalues --- 0.09663 0.09946 0.10190 0.10352 0.11052 Eigenvalues --- 0.11172 0.11764 0.12371 0.12428 0.13491 Eigenvalues --- 0.13716 0.13835 0.14100 0.14952 0.15175 Eigenvalues --- 0.15869 0.16103 0.16302 0.16393 0.17570 Eigenvalues --- 0.18432 0.22750 0.23884 0.23913 0.24098 Eigenvalues --- 0.24418 0.24830 0.25387 0.25945 0.27038 Eigenvalues --- 0.27767 0.28020 0.29608 0.30431 0.32230 Eigenvalues --- 0.32273 0.33423 0.33559 0.36754 0.37190 Eigenvalues --- 0.37225 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37235 0.37241 0.37275 0.38096 0.41140 Eigenvalues --- 0.43644 0.44001 0.47218 0.47780 0.50777 Eigenvalues --- 0.65329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.45374005D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.47385 -2.72067 1.74142 -0.93946 0.44486 Iteration 1 RMS(Cart)= 0.00368931 RMS(Int)= 0.00004121 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00003940 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003940 ClnCor: largest displacement from symmetrization is 8.09D-06 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98992 -0.00002 -0.00059 -0.00048 -0.00112 3.98880 R2 3.87649 -0.00002 -0.00073 -0.00005 -0.00080 3.87569 R3 3.87245 -0.00003 -0.00117 0.00018 -0.00095 3.87150 R4 3.87480 -0.00003 -0.00119 -0.00003 -0.00118 3.87362 R5 3.98843 -0.00003 -0.00155 -0.00034 -0.00194 3.98649 R6 3.90725 0.00004 0.00024 0.00021 0.00046 3.90771 R7 3.92330 0.00002 0.00026 0.00032 0.00065 3.92395 R8 3.90598 0.00001 0.00076 0.00014 0.00094 3.90692 R9 3.90370 0.00004 0.00083 0.00007 0.00091 3.90460 R10 3.90514 0.00006 0.00057 0.00008 0.00066 3.90580 R11 2.76847 -0.00001 0.00008 0.00004 0.00018 2.76865 R12 2.76829 0.00001 0.00007 0.00004 0.00020 2.76849 R13 2.53709 0.00000 0.00009 -0.00009 0.00000 2.53709 R14 2.64758 0.00001 0.00023 -0.00016 0.00006 2.64764 R15 2.04596 0.00000 0.00000 -0.00003 -0.00003 2.04593 R16 2.67744 -0.00006 -0.00006 0.00002 -0.00004 2.67740 R17 2.04380 0.00000 0.00004 -0.00004 0.00000 2.04380 R18 2.67737 -0.00001 0.00017 -0.00010 0.00003 2.67740 R19 2.03953 0.00001 0.00009 -0.00004 0.00004 2.03957 R20 2.64758 0.00001 0.00022 0.00000 0.00019 2.64777 R21 2.04373 0.00000 0.00003 -0.00002 0.00001 2.04374 R22 2.04587 0.00001 -0.00002 0.00000 -0.00002 2.04585 R23 2.67799 -0.00002 -0.00003 -0.00017 -0.00031 2.67768 R24 2.69028 0.00004 0.00030 -0.00008 0.00026 2.69054 R25 2.03567 0.00000 0.00002 0.00000 0.00002 2.03568 R26 2.67731 -0.00001 -0.00001 -0.00004 -0.00012 2.67719 R27 2.03609 0.00000 0.00002 -0.00002 0.00000 2.03609 R28 2.69139 -0.00001 -0.00001 -0.00014 -0.00018 2.69121 R29 2.03567 0.00000 0.00004 -0.00003 0.00001 2.03567 R30 2.66862 0.00002 -0.00012 -0.00004 -0.00017 2.66845 R31 2.03512 0.00000 0.00002 -0.00001 0.00001 2.03512 R32 2.03518 0.00001 0.00006 -0.00006 0.00000 2.03518 R33 2.76847 -0.00001 0.00008 0.00004 0.00018 2.76865 R34 2.76829 0.00001 0.00007 0.00004 0.00020 2.76849 R35 3.98992 -0.00002 -0.00059 -0.00048 -0.00112 3.98880 R36 2.64758 0.00001 0.00023 -0.00016 0.00006 2.64764 R37 2.04596 0.00000 0.00000 -0.00003 -0.00003 2.04593 R38 3.98843 -0.00003 -0.00155 -0.00034 -0.00194 3.98649 R39 2.64758 0.00001 0.00022 0.00000 0.00019 2.64777 R40 2.04587 0.00001 -0.00002 0.00000 -0.00002 2.04585 R41 3.87649 -0.00002 -0.00073 -0.00005 -0.00080 3.87569 R42 3.87480 -0.00003 -0.00119 -0.00003 -0.00118 3.87362 R43 3.87245 -0.00003 -0.00117 0.00018 -0.00095 3.87150 R44 3.90725 0.00004 0.00024 0.00021 0.00046 3.90771 R45 3.92330 0.00002 0.00026 0.00032 0.00065 3.92395 R46 3.90598 0.00001 0.00076 0.00014 0.00094 3.90692 R47 3.90370 0.00004 0.00083 0.00007 0.00091 3.90460 R48 3.90514 0.00006 0.00057 0.00008 0.00066 3.90580 R49 2.67744 -0.00006 -0.00006 0.00002 -0.00004 2.67740 R50 2.04380 0.00000 0.00004 -0.00004 0.00000 2.04380 R51 2.67737 -0.00001 0.00017 -0.00010 0.00003 2.67740 R52 2.04373 0.00000 0.00003 -0.00002 0.00001 2.04374 R53 2.03953 0.00001 0.00009 -0.00004 0.00004 2.03957 R54 2.67799 -0.00002 -0.00003 -0.00017 -0.00031 2.67768 R55 2.69028 0.00004 0.00030 -0.00008 0.00026 2.69054 R56 2.03567 0.00000 0.00002 0.00000 0.00002 2.03568 R57 2.67731 -0.00001 -0.00001 -0.00004 -0.00012 2.67719 R58 2.03609 0.00000 0.00002 -0.00002 0.00000 2.03609 R59 2.69139 -0.00001 -0.00001 -0.00014 -0.00018 2.69121 R60 2.03567 0.00000 0.00004 -0.00003 0.00001 2.03567 R61 2.66862 0.00002 -0.00012 -0.00004 -0.00017 2.66845 R62 2.03512 0.00000 0.00002 -0.00001 0.00001 2.03512 R63 2.03518 0.00001 0.00006 -0.00006 0.00000 2.03518 A1 1.25098 0.00000 0.00036 0.00002 0.00041 1.25139 A2 1.45526 0.00000 0.00062 0.00008 0.00075 1.45601 A3 1.18181 0.00000 0.00058 0.00007 0.00072 1.18253 A4 2.87535 0.00000 -0.00316 -0.00059 -0.00369 2.87166 A5 2.53632 0.00001 0.00273 0.00064 0.00330 2.53961 A6 1.91530 0.00001 0.00158 0.00042 0.00192 1.91722 A7 1.75085 0.00000 -0.00099 -0.00012 -0.00116 1.74968 A8 2.17225 0.00000 -0.00307 -0.00054 -0.00362 2.16863 A9 1.26459 0.00000 0.00050 -0.00001 0.00048 1.26507 A10 1.45539 0.00000 0.00071 0.00001 0.00073 1.45613 A11 2.71027 -0.00001 0.00316 0.00062 0.00374 2.71401 A12 2.08081 -0.00001 0.00219 0.00044 0.00261 2.08341 A13 1.83466 -0.00001 0.00009 -0.00006 0.00002 1.83469 A14 2.14669 -0.00002 -0.00213 -0.00052 -0.00264 2.14405 A15 1.25134 0.00001 0.00057 -0.00002 0.00053 1.25187 A16 2.14418 0.00001 0.00217 0.00047 0.00265 2.14683 A17 1.89377 -0.00001 0.00038 -0.00003 0.00035 1.89413 A18 2.16443 -0.00003 -0.00146 -0.00054 -0.00200 2.16243 A19 2.79441 -0.00004 -0.00255 -0.00076 -0.00328 2.79114 A20 2.76485 0.00003 0.00282 0.00071 0.00354 2.76839 A21 1.82908 0.00001 -0.00009 0.00008 0.00002 1.82910 A22 2.09609 -0.00002 -0.00184 -0.00054 -0.00236 2.09373 A23 2.73591 -0.00004 -0.00251 -0.00084 -0.00334 2.73257 A24 2.77445 0.00004 0.00235 0.00086 0.00320 2.77765 A25 2.12325 0.00003 0.00164 0.00062 0.00226 2.12551 A26 1.92747 0.00001 -0.00239 -0.00035 -0.00270 1.92477 A27 2.55877 -0.00001 -0.00315 -0.00071 -0.00385 2.55492 A28 2.85057 0.00003 0.00164 0.00073 0.00240 2.85298 A29 2.14759 0.00004 0.00168 0.00075 0.00242 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-0.00190 2.96530 D177 1.18154 0.00002 0.00668 0.00125 0.00786 1.18940 D178 1.24226 -0.00001 -0.00142 -0.00035 -0.00177 1.24049 D179 1.85993 -0.00002 -0.00303 -0.00061 -0.00363 1.85630 D180 -2.48606 -0.00001 -0.00030 0.00016 -0.00011 -2.48617 D181 -3.13887 -0.00001 -0.00033 0.00013 -0.00020 -3.13907 D182 2.45050 0.00000 -0.00036 0.00015 -0.00020 2.45030 D183 0.37162 -0.00001 -0.00325 -0.00042 -0.00365 0.36796 D184 0.77391 0.00001 -0.00236 0.00010 -0.00229 0.77161 D185 -1.01176 0.00001 0.00618 0.00133 0.00747 -1.00429 D186 -0.95103 -0.00002 -0.00191 -0.00027 -0.00216 -0.95319 D187 -0.33336 -0.00002 -0.00352 -0.00052 -0.00403 -0.33739 D188 0.37264 0.00000 0.00022 0.00011 0.00031 0.37295 D189 -2.94137 0.00001 0.00051 0.00003 0.00052 -2.94085 D190 -2.97694 0.00000 0.00000 -0.00001 -0.00002 -2.97696 D191 -0.00775 0.00001 0.00028 -0.00009 0.00018 -0.00758 D192 3.10532 0.00000 0.00022 -0.00007 0.00014 3.10547 D193 -2.50199 0.00001 0.00040 -0.00004 0.00035 -2.50164 D194 -0.97739 0.00003 -0.00010 -0.00013 -0.00010 -0.97749 D195 -0.49137 -0.00001 -0.00166 -0.00071 -0.00237 -0.49373 D196 0.21889 -0.00003 -0.00226 -0.00091 -0.00319 0.21570 D197 0.91666 -0.00004 -0.00169 -0.00084 -0.00252 0.91414 D198 2.66790 -0.00002 -0.00512 -0.00145 -0.00657 2.66133 D199 -3.10575 -0.00001 -0.00066 0.00006 -0.00064 -3.10639 D200 2.50181 -0.00001 -0.00073 0.00008 -0.00068 2.50114 D201 -0.19312 0.00000 -0.00405 -0.00056 -0.00457 -0.19769 D202 0.51016 0.00000 -0.00367 -0.00048 -0.00413 0.50602 D203 0.97396 0.00001 -0.00312 -0.00008 -0.00323 0.97074 D204 -1.33311 0.00003 -0.00093 0.00028 -0.00061 -1.33372 D205 -0.89440 0.00000 -0.00346 -0.00035 -0.00381 -0.89821 D206 2.51487 -0.00001 -0.00043 -0.00010 -0.00063 2.51424 D207 -2.51402 -0.00001 -0.00003 -0.00003 -0.00008 -2.51410 D208 -0.71713 0.00001 -0.00302 -0.00055 -0.00353 -0.72066 D209 0.01234 -0.00002 -0.00333 -0.00078 -0.00413 0.00821 D210 0.73690 -0.00002 -0.00286 -0.00073 -0.00362 0.73328 D211 1.31326 -0.00007 -0.00197 -0.00087 -0.00274 1.31052 D212 -1.29782 0.00005 -0.00345 -0.00017 -0.00352 -1.30134 D213 2.08768 0.00003 -0.00747 -0.00173 -0.00931 2.07837 D214 0.68968 -0.00002 -0.00242 -0.00086 -0.00322 0.68646 D215 -1.42295 -0.00004 -0.00336 -0.00100 -0.00444 -1.42739 D216 -0.02473 -0.00003 -0.00277 -0.00093 -0.00366 -0.02839 D217 -0.72211 -0.00003 -0.00222 -0.00076 -0.00298 -0.72509 D218 -2.76226 0.00002 -0.00006 0.00001 -0.00001 -2.76227 D219 2.75595 0.00002 0.00003 0.00004 0.00011 2.75606 D220 -1.45525 0.00000 -0.00471 -0.00094 -0.00564 -1.46089 D221 1.49309 -0.00003 -0.00205 -0.00103 -0.00302 1.49007 D222 -0.73228 0.00000 -0.00307 -0.00075 -0.00383 -0.73610 D223 0.76345 -0.00002 -0.00223 -0.00080 -0.00305 0.76040 D224 0.01644 -0.00002 -0.00295 -0.00082 -0.00377 0.01266 D225 -2.76199 0.00002 -0.00011 -0.00001 -0.00013 -2.76212 D226 2.76265 0.00002 0.00004 -0.00002 0.00000 2.76265 D227 -0.65956 0.00000 -0.00361 -0.00076 -0.00437 -0.66393 D228 -2.02252 -0.00003 -0.01047 -0.00213 -0.01255 -2.03508 D229 0.05611 0.00001 -0.00340 -0.00076 -0.00416 0.05195 D230 1.46400 -0.00003 -0.00172 -0.00084 -0.00255 1.46145 D231 0.74971 0.00000 -0.00257 -0.00060 -0.00317 0.74653 D232 2.76259 0.00001 0.00014 -0.00002 0.00010 2.76269 D233 -2.75616 0.00001 0.00022 -0.00004 0.00017 -2.75599 D234 0.21394 0.00000 -0.00391 -0.00079 -0.00461 0.20932 D235 -1.00839 -0.00001 -0.00388 -0.00076 -0.00464 -1.01302 D236 0.82403 0.00002 -0.00323 -0.00055 -0.00376 0.82027 D237 -1.50425 -0.00005 -0.00429 -0.00118 -0.00549 -1.50974 D238 1.33343 0.00004 -0.00278 -0.00020 -0.00309 1.33034 D239 -2.76118 0.00000 -0.00028 -0.00005 -0.00035 -2.76153 D240 2.76320 0.00001 -0.00029 0.00002 -0.00026 2.76294 D241 1.03206 0.00001 -0.00246 -0.00061 -0.00300 1.02906 D242 -0.18341 -0.00001 -0.00315 -0.00091 -0.00404 -0.18745 D243 -0.80055 -0.00002 -0.00228 -0.00083 -0.00309 -0.80364 D244 -1.31154 -0.00007 -0.00067 -0.00089 -0.00167 -1.31321 D245 -2.76235 0.00001 0.00024 0.00000 0.00023 -2.76212 D246 2.76194 0.00002 0.00031 0.00002 0.00036 2.76230 D247 -0.03699 0.00000 -0.00007 0.00001 -0.00003 -0.03701 D248 -3.06352 0.00000 0.00012 0.00026 0.00041 -3.06312 D249 2.93292 0.00002 0.00078 -0.00019 0.00059 2.93352 D250 -0.09361 0.00002 0.00097 0.00007 0.00103 -0.09259 D251 0.03687 0.00000 -0.00021 0.00010 -0.00012 0.03675 D252 3.06344 -0.00001 -0.00043 -0.00015 -0.00059 3.06285 D253 -2.93412 -0.00001 -0.00058 0.00019 -0.00039 -2.93452 D254 0.09245 -0.00002 -0.00079 -0.00006 -0.00086 0.09158 D255 -0.01144 -0.00001 0.00027 -0.00004 0.00027 -0.01118 D256 -3.12224 0.00001 0.00007 0.00007 0.00016 -3.12208 D257 3.11998 -0.00002 -0.00062 -0.00019 -0.00079 3.11919 D258 0.00918 0.00000 -0.00081 -0.00008 -0.00090 0.00828 D259 0.00778 0.00001 -0.00025 0.00000 -0.00029 0.00749 D260 3.11156 0.00000 -0.00027 0.00007 -0.00021 3.11134 D261 -3.12366 0.00002 0.00064 0.00015 0.00076 -3.12290 D262 -0.01988 0.00001 0.00062 0.00021 0.00084 -0.01904 D263 0.01074 0.00000 -0.00018 0.00006 -0.00014 0.01060 D264 -3.11855 0.00001 0.00013 -0.00002 0.00009 -3.11846 D265 3.12155 -0.00001 0.00001 -0.00005 -0.00004 3.12151 D266 -0.00774 -0.00001 0.00032 -0.00013 0.00019 -0.00755 D267 -0.00593 0.00000 0.00003 -0.00006 -0.00004 -0.00597 D268 -3.11312 0.00000 0.00022 0.00001 0.00023 -3.11289 D269 3.12339 -0.00001 -0.00028 0.00002 -0.00027 3.12312 D270 0.01620 0.00000 -0.00009 0.00009 0.00000 0.01620 D271 -0.00114 0.00000 0.00014 0.00004 0.00021 -0.00094 D272 -3.10502 0.00000 0.00016 -0.00003 0.00014 -3.10489 D273 3.10617 -0.00001 -0.00006 -0.00003 -0.00007 3.10610 D274 0.00229 0.00000 -0.00003 -0.00010 -0.00014 0.00215 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.019379 0.001800 NO RMS Displacement 0.003691 0.001200 NO Predicted change in Energy=-9.121176D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.135323 -0.407768 0.009930 2 6 0 0.584866 -0.329385 0.007813 3 6 0 1.398814 -0.617892 1.191363 4 6 0 2.215573 -1.754575 1.253498 5 6 0 2.624481 -2.391241 0.055655 6 6 0 2.216660 -1.809598 -1.170213 7 6 0 1.400094 -0.671041 -1.160501 8 6 0 4.678095 0.331535 -1.151695 9 6 0 5.206443 -0.259444 0.022779 10 6 0 4.657505 0.417225 1.139849 11 6 0 3.795976 1.441368 0.652993 12 6 0 3.809526 1.388776 -0.758046 13 6 0 -0.584866 0.329385 -0.007813 14 6 0 -1.398814 0.617892 -1.191363 15 6 0 -1.400094 0.671041 1.160501 16 26 0 -3.135323 0.407768 -0.009930 17 6 0 -2.215573 1.754575 -1.253498 18 6 0 -2.216660 1.809598 1.170213 19 6 0 -2.624481 2.391241 -0.055655 20 6 0 -4.678095 -0.331535 1.151695 21 6 0 -5.206443 0.259444 -0.022779 22 6 0 -4.657505 -0.417225 -1.139849 23 6 0 -3.795976 -1.441368 -0.652993 24 6 0 -3.809526 -1.388776 0.758046 25 1 0 1.230776 -0.062818 2.105585 26 1 0 2.664266 -2.053436 2.191086 27 1 0 3.310970 -3.223854 0.074895 28 1 0 2.665836 -2.151718 -2.092621 29 1 0 1.232558 -0.158564 -2.099309 30 1 0 4.887058 0.028071 -2.163961 31 1 0 5.883147 -1.097034 0.060430 32 1 0 4.847389 0.190169 2.175619 33 1 0 3.209132 2.115760 1.253501 34 1 0 3.233425 2.014887 -1.418318 35 1 0 -1.230776 0.062818 -2.105585 36 1 0 -1.232558 0.158564 2.099309 37 1 0 -2.664266 2.053436 -2.191086 38 1 0 -2.665836 2.151718 2.092621 39 1 0 -3.310970 3.223854 -0.074895 40 1 0 -4.887058 -0.028071 2.163961 41 1 0 -5.883147 1.097034 -0.060430 42 1 0 -4.847389 -0.190169 -2.175619 43 1 0 -3.209132 -2.115760 -1.253501 44 1 0 -3.233425 -2.014887 1.418318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.551662 0.000000 3 C 2.110781 1.465107 0.000000 4 C 2.050924 2.498420 1.401073 0.000000 5 C 2.048711 2.900616 2.436568 1.416820 0.000000 6 C 2.049832 2.498305 2.768769 2.424336 1.416820 7 C 2.109560 1.465020 2.352465 2.768834 2.436647 8 C 2.067870 4.305322 4.140654 4.025025 3.617808 9 C 2.076464 4.622131 3.999014 3.563059 3.348458 10 C 2.067454 4.292473 3.419530 3.269964 3.632650 11 C 2.066227 3.723312 3.205741 3.615568 4.051926 12 C 2.066859 3.733236 3.693026 4.058035 4.044128 13 C 3.792561 1.342570 2.504065 3.711638 4.207819 14 C 4.801405 2.504065 3.877018 4.966864 5.176567 15 C 4.801839 2.503919 3.081589 4.354918 5.176434 16 Fe 6.323488 3.792561 4.801405 5.907967 6.404225 17 C 5.907967 3.711638 4.966864 6.183383 6.505982 18 C 5.908189 3.711465 4.354861 5.688142 6.505839 19 C 6.404225 4.207819 5.176567 6.505982 7.101840 20 C 7.896768 5.385836 6.083782 7.039749 7.666245 21 C 8.368471 5.821247 6.772982 7.795607 8.267748 22 C 7.877198 5.367243 6.492597 7.399717 7.638933 23 C 7.039226 4.567816 5.573653 6.314390 6.528913 24 C 7.053579 4.582121 5.282881 6.056492 6.549407 25 H 2.852729 2.211087 1.082657 2.134929 3.400910 26 H 2.772644 3.473174 2.159074 1.081533 2.162351 27 H 2.822306 3.976694 3.419631 2.178940 1.079296 28 H 2.771733 3.473206 3.839599 3.399555 2.161983 29 H 2.851580 2.211029 3.326732 3.841209 3.400907 30 H 2.825657 4.832518 4.882962 4.689743 3.987358 31 H 2.833403 5.353862 4.649498 3.912400 3.506266 32 H 2.824695 4.810241 3.676192 3.399822 4.012387 33 H 2.814269 3.797005 3.279324 3.995830 4.699970 34 H 2.814032 3.813703 4.136152 4.731117 4.685870 35 H 4.874390 2.813686 4.271765 5.144286 5.055331 36 H 4.874897 2.813447 2.889874 4.033002 5.055174 37 H 6.673622 4.590191 5.923308 7.083709 7.264561 38 H 6.673981 4.590137 5.000439 6.308043 7.264652 39 H 7.399363 5.273508 6.208421 7.555929 8.171653 40 H 8.315204 5.889118 6.387959 7.365944 8.151856 41 H 9.143423 6.623784 7.585177 8.686043 9.195721 42 H 8.279352 5.856291 7.108767 8.005725 8.102601 43 H 6.690711 4.379095 5.427167 5.986896 5.985050 44 H 6.717689 4.405654 4.843630 5.457702 6.026073 6 7 8 9 10 6 C 0.000000 7 C 1.401138 0.000000 8 C 3.262431 3.427904 0.000000 9 C 3.572816 4.007226 1.416968 0.000000 10 C 4.031483 4.133601 2.293238 1.416707 0.000000 11 C 4.048099 3.673048 2.294943 2.297684 1.424125 12 C 3.596763 3.195337 1.423774 2.297324 2.294555 13 C 3.711465 2.503919 5.385836 5.821247 5.367243 14 C 4.354861 3.081589 6.083782 6.772982 6.492597 15 C 4.966560 3.876763 6.511981 6.768054 6.062950 16 Fe 5.908189 4.801839 7.896768 8.368471 7.877198 17 C 5.688142 4.354918 7.039749 7.795607 7.399717 18 C 6.183083 4.966560 7.423852 7.791021 7.013827 19 C 6.505839 5.176434 7.666245 8.267748 7.638933 20 C 7.423852 6.511981 9.658342 9.949058 9.365586 21 C 7.791021 6.768054 9.949058 10.425907 9.933482 22 C 7.013827 6.062950 9.365586 9.933482 9.626148 23 C 6.046065 5.277321 8.671895 9.104788 8.839117 24 C 6.341150 5.597866 8.868274 9.116123 8.665911 25 H 3.841102 3.326549 4.759138 4.492513 3.592431 26 H 3.399727 3.839568 4.573595 3.792443 3.343989 27 H 2.178974 3.419723 4.001792 3.518985 4.025510 28 H 1.081499 2.159480 3.331827 3.809239 4.584220 29 H 2.134851 1.082618 3.606923 4.506129 4.749098 30 H 3.390514 3.695214 1.077237 2.228566 3.334561 31 H 3.932602 4.665823 2.227601 1.077451 2.227178 32 H 4.702595 4.873932 3.334616 2.228406 1.077232 33 H 4.718880 4.106858 3.335608 3.338491 2.235111 34 H 3.965105 3.262174 2.234241 3.337985 3.335378 35 H 4.033073 2.890192 5.991400 6.787605 6.732778 36 H 5.143982 4.271471 6.747946 6.778455 5.973300 37 H 6.307825 5.000391 7.612854 8.496981 8.208571 38 H 7.083565 5.923053 8.232374 8.489448 7.586011 39 H 7.555796 6.208291 8.564472 9.202676 8.535184 40 H 8.046948 7.140990 10.129908 10.320705 9.609671 41 H 8.676808 7.575081 10.645031 11.172554 10.630529 42 H 7.316705 6.347657 9.594552 10.291613 10.084853 43 H 5.435062 4.831235 8.258812 8.711872 8.603959 44 H 6.037058 5.470442 8.643079 8.732725 8.261930 11 12 13 14 15 11 C 0.000000 12 C 1.412083 0.000000 13 C 4.567816 4.582121 0.000000 14 C 5.573653 5.282881 1.465107 0.000000 15 C 5.277321 5.597866 1.465020 2.352465 0.000000 16 Fe 7.039226 7.053579 2.551662 2.110781 2.109560 17 C 6.314390 6.056492 2.498420 1.401073 2.768834 18 C 6.046065 6.341150 2.498305 2.768769 1.401138 19 C 6.528913 6.549407 2.900616 2.436568 2.436647 20 C 8.671895 8.868274 4.305322 4.140654 3.427904 21 C 9.104788 9.116123 4.622131 3.999014 4.007226 22 C 8.839117 8.665911 4.292473 3.419530 4.133601 23 C 8.225174 8.115689 3.723312 3.205741 3.673048 24 C 8.115689 8.250047 3.733236 3.693026 3.195337 25 H 3.309509 4.117943 2.813686 4.271765 2.890192 26 H 3.982481 4.675235 4.590191 5.923308 5.000391 27 H 4.725857 4.713672 5.273508 6.208421 6.208291 28 H 4.661103 3.952748 4.590137 5.000439 5.923053 29 H 4.087304 3.291506 2.813447 2.889874 4.271471 30 H 3.335131 2.233650 5.889118 6.387959 7.140990 31 H 3.339296 3.339021 6.623784 7.585177 7.575081 32 H 2.233687 3.334697 5.856291 7.108767 6.347657 33 H 1.076940 2.221553 4.379095 5.427167 4.831235 34 H 2.221647 1.076970 4.405654 4.843630 5.470442 35 H 5.897320 5.383184 2.211087 1.082657 3.326549 36 H 5.387353 5.924568 2.211029 3.326732 1.082618 37 H 7.085064 6.663734 3.473174 2.159074 3.839568 38 H 6.658238 7.116087 3.473206 3.839599 2.159480 39 H 7.363135 7.384827 3.976694 3.419631 3.419723 40 H 8.935175 9.283111 4.832518 4.882962 3.695214 41 H 9.711486 9.722123 5.353862 4.649498 4.665823 42 H 9.239627 8.913178 4.810241 3.676192 4.873932 43 H 8.084517 7.860586 3.797005 3.279324 4.106858 44 H 7.870445 8.119399 3.813703 4.136152 3.262174 16 17 18 19 20 16 Fe 0.000000 17 C 2.050924 0.000000 18 C 2.049832 2.424336 0.000000 19 C 2.048711 1.416820 1.416820 0.000000 20 C 2.067870 4.025025 3.262431 3.617808 0.000000 21 C 2.076464 3.563059 3.572816 3.348458 1.416968 22 C 2.067454 3.269964 4.031483 3.632650 2.293238 23 C 2.066227 3.615568 4.048099 4.051926 2.294943 24 C 2.066859 4.058035 3.596763 4.044128 1.423774 25 H 4.874390 5.144286 4.033073 5.055331 5.991400 26 H 6.673622 7.083709 6.307825 7.264561 7.612854 27 H 7.399363 7.555929 7.555796 8.171653 8.564472 28 H 6.673981 6.308043 7.083565 7.264652 8.232374 29 H 4.874897 4.033002 5.143982 5.055174 6.747946 30 H 8.315204 7.365944 8.046948 8.151856 10.129908 31 H 9.143423 8.686043 8.676808 9.195721 10.645031 32 H 8.279352 8.005725 7.316705 8.102601 9.594552 33 H 6.690711 5.986896 5.435062 5.985050 8.258812 34 H 6.717689 5.457702 6.037058 6.026073 8.643079 35 H 2.852729 2.134929 3.841102 3.400910 4.759138 36 H 2.851580 3.841209 2.134851 3.400907 3.606923 37 H 2.772644 1.081533 3.399727 2.162351 4.573595 38 H 2.771733 3.399555 1.081499 2.161983 3.331827 39 H 2.822306 2.178940 2.178974 1.079296 4.001792 40 H 2.825657 4.689743 3.390514 3.987358 1.077237 41 H 2.833403 3.912400 3.932602 3.506266 2.227601 42 H 2.824695 3.399822 4.702595 4.012387 3.334616 43 H 2.814269 3.995830 4.718880 4.699970 3.335608 44 H 2.814032 4.731117 3.965105 4.685870 2.234241 21 22 23 24 25 21 C 0.000000 22 C 1.416707 0.000000 23 C 2.297684 1.424125 0.000000 24 C 2.297324 2.294555 1.412083 0.000000 25 H 6.787605 6.732778 5.897320 5.383184 0.000000 26 H 8.496981 8.208571 7.085064 6.663734 2.454540 27 H 9.202676 8.535184 7.363135 7.384827 4.294538 28 H 8.489448 7.586011 6.658238 7.116087 4.903860 29 H 6.778455 5.973300 5.387353 5.924568 4.205985 30 H 10.320705 9.609671 8.935175 9.283111 5.621894 31 H 11.172554 10.630529 9.711486 9.722123 5.186214 32 H 10.291613 10.084853 9.239627 8.913178 3.626127 33 H 8.711872 8.603959 8.084517 7.860586 3.063681 34 H 8.732725 8.261930 7.870445 8.119399 4.554707 35 H 4.492513 3.592431 3.309509 4.117943 4.879445 36 H 4.506129 4.749098 4.087304 3.291506 2.473270 37 H 3.792443 3.343989 3.982481 4.675235 6.173432 38 H 3.809239 4.584220 4.661103 3.952748 4.481955 39 H 3.518985 4.025510 4.725857 4.713672 6.015327 40 H 2.228566 3.334561 3.335131 2.233650 6.118211 41 H 1.077451 2.227178 3.339296 3.339021 7.526273 42 H 2.228406 1.077232 2.233687 3.334697 7.435658 43 H 3.338491 2.235111 1.076940 2.221553 5.933870 44 H 3.337985 3.335378 2.221647 1.076970 4.920569 26 27 28 29 30 26 H 0.000000 27 H 2.503271 0.000000 28 H 4.284835 2.502759 0.000000 29 H 4.903857 4.294527 2.454993 0.000000 30 H 5.314124 4.251064 3.112940 3.659833 0.000000 31 H 3.976882 3.337614 4.012366 5.212790 2.684394 32 H 3.130500 4.292922 5.334930 5.609244 4.342788 33 H 4.307916 5.469091 5.450053 4.507852 4.341996 34 H 5.468363 5.447945 4.258807 3.031684 2.690339 35 H 6.173432 6.015327 4.481955 2.473270 6.118211 36 H 4.481809 6.015202 6.173100 4.879115 7.459370 37 H 8.028890 8.287817 6.789919 4.481809 7.818269 38 H 6.789919 8.287955 8.028857 6.173100 8.926062 39 H 8.287817 9.243672 8.287955 6.015202 9.043500 40 H 7.818269 9.043500 8.926062 7.459370 10.689593 41 H 9.383659 10.159733 9.368527 7.507784 11.025645 42 H 8.886216 8.990377 7.765507 6.080508 9.736900 43 H 6.809249 6.745683 5.934700 4.926928 8.424562 44 H 5.948228 6.789367 6.866345 5.980355 9.107615 31 32 33 34 35 31 H 0.000000 32 H 2.683973 0.000000 33 H 4.346932 2.691112 0.000000 34 H 4.346466 4.341757 2.673833 0.000000 35 H 7.526273 7.435658 5.933870 4.920569 0.000000 36 H 7.507784 6.080508 4.926928 5.980355 4.205985 37 H 9.383659 8.886216 6.809249 5.948228 2.454540 38 H 9.368527 7.765507 5.934700 6.866345 4.903860 39 H 10.159733 8.990377 6.745683 6.789367 4.294538 40 H 11.025645 9.736900 8.424562 9.107615 5.621894 41 H 11.969721 10.998487 9.243039 9.262732 5.186214 42 H 10.998487 10.633279 9.054485 8.410430 3.626127 43 H 9.243039 9.054485 8.086096 7.654800 3.063681 44 H 9.262732 8.410430 7.654800 8.130544 4.554707 36 37 38 39 40 36 H 0.000000 37 H 4.903857 0.000000 38 H 2.454993 4.284835 0.000000 39 H 4.294527 2.503271 2.502759 0.000000 40 H 3.659833 5.314124 3.112940 4.251064 0.000000 41 H 5.212790 3.976882 4.012366 3.337614 2.684394 42 H 5.609244 3.130500 5.334930 4.292922 4.342788 43 H 4.507852 4.307916 5.450053 5.469091 4.341996 44 H 3.031684 5.468363 4.258807 5.447945 2.690339 41 42 43 44 41 H 0.000000 42 H 2.683973 0.000000 43 H 4.346932 2.691112 0.000000 44 H 4.346466 4.341757 2.673833 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.135323 -0.407768 0.009930 2 6 0 0.584866 -0.329385 0.007813 3 6 0 1.398814 -0.617892 1.191363 4 6 0 2.215573 -1.754575 1.253498 5 6 0 2.624481 -2.391241 0.055655 6 6 0 2.216660 -1.809598 -1.170213 7 6 0 1.400094 -0.671041 -1.160501 8 6 0 4.678095 0.331535 -1.151695 9 6 0 5.206443 -0.259444 0.022779 10 6 0 4.657505 0.417225 1.139849 11 6 0 3.795976 1.441368 0.652993 12 6 0 3.809526 1.388776 -0.758046 13 6 0 -0.584866 0.329385 -0.007813 14 6 0 -1.398814 0.617892 -1.191363 15 6 0 -1.400094 0.671041 1.160501 16 26 0 -3.135323 0.407768 -0.009930 17 6 0 -2.215573 1.754575 -1.253498 18 6 0 -2.216660 1.809598 1.170213 19 6 0 -2.624481 2.391241 -0.055655 20 6 0 -4.678095 -0.331535 1.151695 21 6 0 -5.206443 0.259444 -0.022779 22 6 0 -4.657505 -0.417225 -1.139849 23 6 0 -3.795976 -1.441368 -0.652993 24 6 0 -3.809526 -1.388776 0.758046 25 1 0 1.230776 -0.062818 2.105585 26 1 0 2.664266 -2.053436 2.191086 27 1 0 3.310970 -3.223854 0.074895 28 1 0 2.665836 -2.151718 -2.092621 29 1 0 1.232558 -0.158564 -2.099309 30 1 0 4.887058 0.028071 -2.163961 31 1 0 5.883147 -1.097034 0.060430 32 1 0 4.847389 0.190169 2.175619 33 1 0 3.209132 2.115760 1.253501 34 1 0 3.233425 2.014887 -1.418318 35 1 0 -1.230776 0.062818 -2.105585 36 1 0 -1.232558 0.158564 2.099309 37 1 0 -2.664266 2.053436 -2.191086 38 1 0 -2.665836 2.151718 2.092621 39 1 0 -3.310970 3.223854 -0.074895 40 1 0 -4.887058 -0.028071 2.163961 41 1 0 -5.883147 1.097034 -0.060430 42 1 0 -4.847389 -0.190169 -2.175619 43 1 0 -3.209132 -2.115760 -1.253501 44 1 0 -3.233425 -2.014887 1.418318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6614023 0.1108159 0.1063599 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2960.2760978593 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2960.2307064337 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67418 LenP2D= 142176. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.34D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 0.000085 0.000014 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(RwB97XD) = -3377.89438266 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67418 LenP2D= 142176. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.000562719 0.000425630 -0.000290118 2 6 -0.000032470 -0.000011150 0.000013416 3 6 0.000020517 -0.000018785 -0.000079055 4 6 0.000078548 -0.000037646 0.000004778 5 6 0.000103773 -0.000069304 0.000031615 6 6 0.000087963 -0.000128780 0.000061983 7 6 -0.000011360 -0.000108110 0.000078545 8 6 0.000062604 0.000003660 0.000027622 9 6 0.000049676 -0.000033742 0.000003867 10 6 0.000014157 -0.000080110 0.000060291 11 6 0.000144751 -0.000065363 0.000105339 12 6 0.000147529 -0.000040400 -0.000020320 13 6 0.000032470 0.000011150 -0.000013416 14 6 -0.000020517 0.000018785 0.000079055 15 6 0.000011360 0.000108110 -0.000078545 16 26 0.000562719 -0.000425630 0.000290118 17 6 -0.000078548 0.000037646 -0.000004778 18 6 -0.000087963 0.000128780 -0.000061983 19 6 -0.000103773 0.000069304 -0.000031615 20 6 -0.000062604 -0.000003660 -0.000027622 21 6 -0.000049676 0.000033742 -0.000003867 22 6 -0.000014157 0.000080110 -0.000060291 23 6 -0.000144751 0.000065363 -0.000105339 24 6 -0.000147529 0.000040400 0.000020320 25 1 -0.000006491 -0.000011415 0.000002436 26 1 -0.000021852 -0.000012527 0.000002769 27 1 0.000008778 0.000005782 -0.000006029 28 1 -0.000028276 0.000045366 -0.000040168 29 1 -0.000003182 0.000010476 -0.000007169 30 1 -0.000019644 0.000014348 -0.000008725 31 1 -0.000016176 -0.000021390 -0.000018097 32 1 0.000004230 -0.000020661 0.000004244 33 1 -0.000009111 -0.000005228 -0.000001581 34 1 -0.000005469 0.000042943 0.000060220 35 1 0.000006491 0.000011415 -0.000002436 36 1 0.000003182 -0.000010476 0.000007169 37 1 0.000021852 0.000012527 -0.000002769 38 1 0.000028276 -0.000045366 0.000040168 39 1 -0.000008778 -0.000005782 0.000006029 40 1 0.000019644 -0.000014348 0.000008725 41 1 0.000016176 0.000021390 0.000018097 42 1 -0.000004230 0.000020661 -0.000004244 43 1 0.000009111 0.000005228 0.000001581 44 1 0.000005469 -0.000042943 -0.000060220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562719 RMS 0.000106799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073394 RMS 0.000016395 Search for a local minimum. Step number 20 out of a maximum of 264 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= -5.62D-06 DEPred=-9.12D-09 R= 6.16D+02 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 4.8665D+00 1.5005D-01 Trust test= 6.16D+02 RLast= 5.00D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00062 0.00230 0.00409 0.00626 0.00931 Eigenvalues --- 0.01526 0.01606 0.02251 0.02264 0.02316 Eigenvalues --- 0.02513 0.02612 0.02770 0.03077 0.03239 Eigenvalues --- 0.03250 0.03281 0.03297 0.03487 0.03503 Eigenvalues --- 0.03547 0.03606 0.03627 0.03683 0.03757 Eigenvalues --- 0.03811 0.03838 0.03881 0.03895 0.03916 Eigenvalues --- 0.03952 0.03964 0.03993 0.03998 0.04039 Eigenvalues --- 0.04152 0.04189 0.04249 0.04349 0.04357 Eigenvalues --- 0.04396 0.04500 0.04564 0.04665 0.04690 Eigenvalues --- 0.04715 0.04785 0.04844 0.04913 0.05069 Eigenvalues --- 0.05178 0.05239 0.05264 0.05585 0.05706 Eigenvalues --- 0.05845 0.05970 0.06341 0.06391 0.07592 Eigenvalues --- 0.09668 0.09954 0.10166 0.10332 0.11037 Eigenvalues --- 0.11169 0.11766 0.12392 0.12423 0.13533 Eigenvalues --- 0.13716 0.14107 0.14313 0.14923 0.15163 Eigenvalues --- 0.15946 0.16069 0.16099 0.16383 0.17526 Eigenvalues --- 0.18435 0.22750 0.23885 0.23913 0.24057 Eigenvalues --- 0.24423 0.24902 0.25379 0.25939 0.27077 Eigenvalues --- 0.27774 0.28008 0.29586 0.30287 0.32259 Eigenvalues --- 0.32282 0.33085 0.33557 0.36759 0.37187 Eigenvalues --- 0.37222 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37234 0.37241 0.37275 0.38091 0.41248 Eigenvalues --- 0.43638 0.44065 0.47200 0.47359 0.50782 Eigenvalues --- 0.64735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.20451138D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28354 -0.80727 -1.41662 1.65131 -0.71097 Iteration 1 RMS(Cart)= 0.00561230 RMS(Int)= 0.00003228 Iteration 2 RMS(Cart)= 0.00002742 RMS(Int)= 0.00001644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001644 ClnCor: largest displacement from symmetrization is 7.74D-06 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98880 -0.00001 -0.00121 -0.00019 -0.00137 3.98743 R2 3.87569 0.00001 -0.00097 0.00003 -0.00095 3.87474 R3 3.87150 0.00002 -0.00092 0.00015 -0.00078 3.87072 R4 3.87362 0.00001 -0.00116 0.00002 -0.00113 3.87249 R5 3.98649 0.00001 -0.00187 0.00005 -0.00178 3.98471 R6 3.90771 0.00003 0.00077 0.00004 0.00078 3.90849 R7 3.92395 0.00003 0.00089 0.00015 0.00099 3.92494 R8 3.90692 0.00002 0.00118 0.00027 0.00143 3.90835 R9 3.90460 0.00002 0.00133 0.00018 0.00150 3.90610 R10 3.90580 0.00003 0.00109 0.00011 0.00119 3.90699 R11 2.76865 0.00000 0.00018 -0.00013 0.00000 2.76865 R12 2.76849 0.00000 0.00024 -0.00019 0.00001 2.76849 R13 2.53709 0.00002 0.00007 -0.00005 0.00001 2.53710 R14 2.64764 0.00001 0.00022 0.00005 0.00027 2.64791 R15 2.04593 0.00000 0.00002 -0.00003 -0.00001 2.04592 R16 2.67740 -0.00003 -0.00019 0.00003 -0.00014 2.67726 R17 2.04380 0.00000 0.00001 0.00001 0.00002 2.04382 R18 2.67740 -0.00001 0.00004 -0.00001 0.00002 2.67742 R19 2.03957 0.00000 0.00006 0.00000 0.00006 2.03963 R20 2.64777 0.00001 0.00022 0.00006 0.00028 2.64804 R21 2.04374 0.00000 0.00001 0.00001 0.00002 2.04376 R22 2.04585 0.00001 0.00003 -0.00002 0.00002 2.04587 R23 2.67768 -0.00001 -0.00039 0.00010 -0.00023 2.67745 R24 2.69054 0.00000 0.00030 -0.00003 0.00028 2.69083 R25 2.03568 0.00000 0.00003 0.00002 0.00004 2.03573 R26 2.67719 -0.00001 -0.00018 0.00021 0.00009 2.67728 R27 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R28 2.69121 -0.00001 -0.00026 -0.00005 -0.00030 2.69090 R29 2.03567 0.00000 0.00002 0.00000 0.00002 2.03569 R30 2.66845 0.00003 -0.00015 0.00003 -0.00009 2.66836 R31 2.03512 0.00000 0.00001 0.00001 0.00002 2.03514 R32 2.03518 0.00000 0.00001 -0.00001 0.00000 2.03518 R33 2.76865 0.00000 0.00018 -0.00014 0.00000 2.76865 R34 2.76849 0.00000 0.00024 -0.00019 0.00001 2.76849 R35 3.98880 -0.00001 -0.00121 -0.00019 -0.00137 3.98743 R36 2.64764 0.00001 0.00022 0.00005 0.00027 2.64791 R37 2.04593 0.00000 0.00002 -0.00003 -0.00001 2.04592 R38 3.98649 0.00001 -0.00187 0.00005 -0.00178 3.98471 R39 2.64777 0.00001 0.00022 0.00006 0.00028 2.64804 R40 2.04585 0.00001 0.00003 -0.00002 0.00002 2.04587 R41 3.87569 0.00001 -0.00097 0.00003 -0.00095 3.87474 R42 3.87362 0.00001 -0.00116 0.00002 -0.00113 3.87249 R43 3.87150 0.00002 -0.00092 0.00015 -0.00078 3.87072 R44 3.90771 0.00003 0.00077 0.00004 0.00078 3.90849 R45 3.92395 0.00003 0.00089 0.00015 0.00099 3.92494 R46 3.90692 0.00002 0.00118 0.00027 0.00143 3.90835 R47 3.90460 0.00002 0.00133 0.00018 0.00150 3.90610 R48 3.90580 0.00003 0.00109 0.00011 0.00119 3.90699 R49 2.67740 -0.00003 -0.00019 0.00003 -0.00014 2.67726 R50 2.04380 0.00000 0.00001 0.00001 0.00002 2.04382 R51 2.67740 -0.00001 0.00004 -0.00001 0.00002 2.67742 R52 2.04374 0.00000 0.00001 0.00001 0.00002 2.04376 R53 2.03957 0.00000 0.00006 0.00000 0.00006 2.03963 R54 2.67768 -0.00001 -0.00039 0.00010 -0.00023 2.67745 R55 2.69054 0.00000 0.00030 -0.00003 0.00028 2.69083 R56 2.03568 0.00000 0.00003 0.00002 0.00004 2.03573 R57 2.67719 -0.00001 -0.00018 0.00021 0.00009 2.67728 R58 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R59 2.69121 -0.00001 -0.00026 -0.00005 -0.00030 2.69090 R60 2.03567 0.00000 0.00002 0.00000 0.00002 2.03569 R61 2.66845 0.00003 -0.00015 0.00003 -0.00009 2.66836 R62 2.03512 0.00000 0.00001 0.00001 0.00002 2.03514 R63 2.03518 0.00000 0.00001 -0.00001 0.00000 2.03518 A1 1.25139 -0.00001 0.00045 0.00000 0.00045 1.25183 A2 1.45601 -0.00001 0.00069 -0.00003 0.00064 1.45665 A3 1.18253 -0.00001 0.00057 -0.00007 0.00046 1.18299 A4 2.87166 0.00000 -0.00438 -0.00088 -0.00528 2.86638 A5 2.53961 0.00001 0.00407 0.00109 0.00517 2.54478 A6 1.91722 0.00002 0.00247 0.00067 0.00315 1.92037 A7 1.74968 0.00001 -0.00120 -0.00014 -0.00132 1.74837 A8 2.16863 0.00001 -0.00424 -0.00084 -0.00507 2.16356 A9 1.26507 -0.00001 0.00041 -0.00002 0.00039 1.26546 A10 1.45613 -0.00001 0.00062 -0.00003 0.00057 1.45670 A11 2.71401 -0.00001 0.00443 0.00098 0.00541 2.71942 A12 2.08341 -0.00001 0.00309 0.00060 0.00369 2.08710 A13 1.83469 -0.00001 0.00002 -0.00023 -0.00021 1.83447 A14 2.14405 -0.00001 -0.00312 -0.00089 -0.00400 2.14005 A15 1.25187 -0.00001 0.00052 -0.00002 0.00049 1.25236 A16 2.14683 0.00001 0.00317 0.00066 0.00382 2.15065 A17 1.89413 -0.00001 0.00030 -0.00016 0.00013 1.89426 A18 2.16243 -0.00003 -0.00256 -0.00097 -0.00353 2.15890 A19 2.79114 -0.00004 -0.00406 -0.00127 -0.00533 2.78581 A20 2.76839 0.00002 0.00431 0.00116 0.00546 2.77385 A21 1.82910 0.00001 0.00020 0.00003 0.00023 1.82934 A22 2.09373 -0.00001 -0.00285 -0.00085 -0.00368 2.09005 A23 2.73257 -0.00003 -0.00413 -0.00126 -0.00538 2.72718 A24 2.77765 0.00005 0.00405 0.00136 0.00541 2.78305 A25 2.12551 0.00003 0.00293 0.00101 0.00395 2.12947 A26 1.92477 0.00002 -0.00296 -0.00060 -0.00355 1.92123 A27 2.55492 0.00000 -0.00448 -0.00105 -0.00551 2.54941 A28 2.85298 0.00004 0.00311 0.00120 0.00430 2.85728 A29 2.15001 0.00004 0.00322 0.00121 0.00444 2.15445 A30 1.74227 0.00004 0.00023 0.00050 0.00075 1.74303 A31 1.17564 -0.00001 -0.00055 0.00007 -0.00044 1.17520 A32 1.17703 0.00000 -0.00055 0.00001 -0.00052 1.17651 A33 1.17584 -0.00001 -0.00045 -0.00007 -0.00051 1.17533 A34 1.17543 -0.00001 -0.00021 -0.00008 -0.00027 1.17516 A35 1.17673 -0.00001 -0.00037 -0.00004 -0.00039 1.17634 A36 1.86413 -0.00003 -0.00010 -0.00002 -0.00014 1.86399 A37 2.20193 0.00002 -0.00001 0.00006 0.00006 2.20199 A38 2.20182 0.00001 0.00009 -0.00003 0.00007 2.20189 A39 1.55609 0.00002 -0.00020 0.00008 -0.00009 1.55600 A40 2.15231 -0.00001 0.00090 -0.00006 0.00083 2.15313 A41 2.11700 0.00002 -0.00028 0.00007 -0.00018 2.11682 A42 2.08859 0.00000 0.00033 -0.00006 0.00026 2.08885 A43 2.05893 -0.00002 -0.00023 -0.00002 -0.00027 2.05866 A44 2.11888 0.00000 0.00145 -0.00012 0.00132 2.12020 A45 2.08900 -0.00001 0.00012 -0.00008 0.00003 2.08903 A46 2.09958 0.00002 -0.00020 0.00008 -0.00010 2.09948 A47 2.08176 -0.00001 0.00026 -0.00002 0.00023 2.08198 A48 2.20021 -0.00001 -0.00011 -0.00009 -0.00021 2.20000 A49 2.05325 0.00000 0.00010 -0.00003 0.00006 2.05330 A50 2.11199 -0.00001 -0.00050 -0.00001 -0.00051 2.11148 A51 2.11204 0.00000 0.00034 0.00002 0.00037 2.11241 A52 2.11910 0.00000 0.00073 -0.00007 0.00064 2.11974 A53 2.08903 -0.00001 -0.00016 0.00001 -0.00016 2.08887 A54 2.08120 0.00000 -0.00025 0.00015 -0.00012 2.08108 A55 2.10019 0.00000 0.00046 -0.00015 0.00033 2.10052 A56 1.55696 0.00001 0.00002 0.00000 0.00005 1.55701 A57 2.15237 -0.00001 0.00019 -0.00002 0.00017 2.15254 A58 2.11687 0.00001 -0.00010 0.00003 -0.00004 2.11682 A59 2.08867 -0.00001 0.00055 -0.00014 0.00040 2.08907 A60 2.05876 0.00000 -0.00056 0.00013 -0.00044 2.05832 A61 2.17959 0.00000 -0.00135 -0.00009 -0.00143 2.17816 A62 1.88389 0.00000 0.00031 -0.00012 0.00017 1.88407 A63 2.20068 -0.00001 -0.00019 0.00006 -0.00011 2.20057 A64 2.19855 0.00001 -0.00014 0.00006 -0.00008 2.19848 A65 2.17868 -0.00001 -0.00065 -0.00002 -0.00067 2.17801 A66 1.88585 0.00001 -0.00016 0.00009 -0.00006 1.88579 A67 2.19861 0.00000 0.00008 -0.00006 0.00001 2.19862 A68 2.19828 -0.00002 0.00006 -0.00002 0.00004 2.19831 A69 2.17872 0.00000 -0.00037 0.00014 -0.00021 2.17850 A70 1.88424 0.00000 0.00007 -0.00012 -0.00007 1.88416 A71 2.20083 0.00001 0.00000 0.00007 0.00009 2.20093 A72 2.19804 -0.00001 -0.00007 0.00004 -0.00002 2.19802 A73 2.16485 -0.00001 -0.00047 -0.00004 -0.00050 2.16435 A74 1.88496 -0.00001 0.00024 0.00005 0.00032 1.88528 A75 2.20106 0.00001 -0.00017 -0.00005 -0.00023 2.20083 A76 2.19660 0.00000 -0.00009 0.00000 -0.00010 2.19649 A77 2.16354 0.00000 -0.00030 0.00010 -0.00018 2.16336 A78 1.88577 0.00000 -0.00046 0.00009 -0.00036 1.88541 A79 2.20003 -0.00001 0.00005 -0.00005 -0.00001 2.20001 A80 2.19672 0.00001 0.00041 -0.00004 0.00038 2.19709 A81 2.20193 0.00002 -0.00001 0.00006 0.00006 2.20199 A82 2.20182 0.00001 0.00009 -0.00003 0.00007 2.20189 A83 1.86413 -0.00003 -0.00010 -0.00002 -0.00014 1.86399 A84 1.55609 0.00002 -0.00020 0.00008 -0.00009 1.55600 A85 2.11700 0.00002 -0.00028 0.00007 -0.00018 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1.30527 D212 -1.30134 0.00006 -0.00386 -0.00010 -0.00394 -1.30528 D213 2.07837 -0.00001 -0.01135 -0.00365 -0.01496 2.06341 D214 0.68646 -0.00002 -0.00408 -0.00147 -0.00556 0.68091 D215 -1.42739 -0.00003 -0.00547 -0.00142 -0.00689 -1.43428 D216 -0.02839 -0.00002 -0.00456 -0.00150 -0.00606 -0.03445 D217 -0.72509 -0.00002 -0.00379 -0.00126 -0.00505 -0.73014 D218 -2.76227 0.00002 0.00001 -0.00004 -0.00004 -2.76231 D219 2.75606 0.00002 0.00016 0.00003 0.00019 2.75625 D220 -1.46089 0.00001 -0.00660 -0.00131 -0.00791 -1.46880 D221 1.49007 -0.00004 -0.00409 -0.00182 -0.00591 1.48416 D222 -0.73610 0.00000 -0.00451 -0.00118 -0.00569 -0.74180 D223 0.76040 -0.00002 -0.00383 -0.00133 -0.00517 0.75524 D224 0.01266 -0.00002 -0.00458 -0.00134 -0.00591 0.00675 D225 -2.76212 0.00002 -0.00012 -0.00001 -0.00012 -2.76225 D226 2.76265 0.00001 0.00007 -0.00002 0.00005 2.76270 D227 -0.66393 0.00000 -0.00523 -0.00114 -0.00635 -0.67028 D228 -2.03508 0.00001 -0.01457 -0.00278 -0.01739 -2.05247 D229 0.05195 0.00001 -0.00495 -0.00117 -0.00611 0.04584 D230 1.46145 -0.00004 -0.00348 -0.00162 -0.00511 1.45634 D231 0.74653 0.00000 -0.00379 -0.00097 -0.00477 0.74177 D232 2.76269 0.00000 0.00011 0.00000 0.00012 2.76282 D233 -2.75599 0.00000 0.00016 -0.00003 0.00015 -2.75584 D234 0.20932 -0.00001 -0.00548 -0.00125 -0.00674 0.20259 D235 -1.01302 0.00001 -0.00526 -0.00103 -0.00625 -1.01927 D236 0.82027 0.00002 -0.00428 -0.00080 -0.00508 0.81519 D237 -1.50974 -0.00003 -0.00657 -0.00156 -0.00815 -1.51789 D238 1.33034 0.00004 -0.00303 -0.00026 -0.00333 1.32702 D239 -2.76153 0.00000 -0.00031 0.00008 -0.00020 -2.76173 D240 2.76294 0.00001 -0.00019 0.00006 -0.00012 2.76282 D241 1.02906 0.00000 -0.00379 -0.00116 -0.00498 1.02409 D242 -0.18745 -0.00001 -0.00492 -0.00146 -0.00636 -0.19381 D243 -0.80364 -0.00002 -0.00386 -0.00131 -0.00515 -0.80879 D244 -1.31321 -0.00007 -0.00261 -0.00158 -0.00422 -1.31743 D245 -2.76212 0.00001 0.00021 -0.00005 0.00017 -2.76195 D246 2.76230 0.00001 0.00038 -0.00009 0.00028 2.76258 D247 -0.03701 -0.00001 0.00002 -0.00003 -0.00001 -0.03702 D248 -3.06312 0.00000 0.00060 0.00014 0.00073 -3.06238 D249 2.93352 0.00000 0.00118 -0.00017 0.00102 2.93454 D250 -0.09259 0.00001 0.00176 0.00001 0.00176 -0.09082 D251 0.03675 0.00001 -0.00011 0.00011 0.00000 0.03675 D252 3.06285 0.00000 -0.00074 -0.00007 -0.00081 3.06204 D253 -2.93452 0.00001 -0.00048 0.00014 -0.00034 -2.93486 D254 0.09158 -0.00001 -0.00111 -0.00004 -0.00115 0.09044 D255 -0.01118 0.00000 0.00032 -0.00017 0.00013 -0.01105 D256 -3.12208 0.00000 0.00064 -0.00008 0.00056 -3.12152 D257 3.11919 0.00000 -0.00114 -0.00013 -0.00128 3.11791 D258 0.00828 0.00000 -0.00081 -0.00004 -0.00085 0.00744 D259 0.00749 0.00001 -0.00040 0.00016 -0.00023 0.00725 D260 3.11134 0.00001 -0.00030 0.00025 -0.00005 3.11130 D261 -3.12290 0.00001 0.00106 0.00011 0.00117 -3.12173 D262 -0.01904 0.00001 0.00116 0.00020 0.00136 -0.01768 D263 0.01060 0.00000 -0.00012 0.00012 0.00002 0.01062 D264 -3.11846 0.00000 0.00010 -0.00005 0.00006 -3.11840 D265 3.12151 -0.00001 -0.00044 0.00003 -0.00041 3.12111 D266 -0.00755 -0.00001 -0.00022 -0.00014 -0.00037 -0.00792 D267 -0.00597 0.00000 -0.00013 -0.00002 -0.00017 -0.00613 D268 -3.11289 0.00000 0.00042 0.00001 0.00042 -3.11247 D269 3.12312 0.00000 -0.00035 0.00015 -0.00021 3.12291 D270 0.01620 0.00000 0.00020 0.00018 0.00038 0.01658 D271 -0.00094 -0.00001 0.00033 -0.00008 0.00025 -0.00069 D272 -3.10489 -0.00001 0.00024 -0.00017 0.00007 -3.10481 D273 3.10610 0.00000 -0.00022 -0.00011 -0.00034 3.10576 D274 0.00215 0.00000 -0.00031 -0.00020 -0.00052 0.00163 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.029610 0.001800 NO RMS Displacement 0.005614 0.001200 NO Predicted change in Energy=-3.312910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.134657 -0.408176 0.012449 2 6 0 0.584921 -0.329266 0.008971 3 6 0 1.398406 -0.614516 1.193631 4 6 0 2.214919 -1.751364 1.259110 5 6 0 2.624259 -2.391214 0.063202 6 6 0 2.217271 -1.812701 -1.164437 7 6 0 1.400920 -0.673787 -1.157968 8 6 0 4.671540 0.336917 -1.154009 9 6 0 5.206309 -0.259427 0.014688 10 6 0 4.663643 0.412266 1.137869 11 6 0 3.799705 1.438569 0.660387 12 6 0 3.805048 1.392492 -0.750885 13 6 0 -0.584921 0.329266 -0.008971 14 6 0 -1.398406 0.614516 -1.193631 15 6 0 -1.400920 0.673787 1.157968 16 26 0 -3.134657 0.408176 -0.012449 17 6 0 -2.214919 1.751364 -1.259110 18 6 0 -2.217271 1.812701 1.164437 19 6 0 -2.624259 2.391214 -0.063202 20 6 0 -4.671540 -0.336917 1.154009 21 6 0 -5.206309 0.259427 -0.014688 22 6 0 -4.663643 -0.412266 -1.137869 23 6 0 -3.799705 -1.438569 -0.660387 24 6 0 -3.805048 -1.392492 0.750885 25 1 0 1.229700 -0.057609 2.106609 26 1 0 2.662220 -2.048410 2.197952 27 1 0 3.311088 -3.223511 0.085461 28 1 0 2.666713 -2.157693 -2.085658 29 1 0 1.234169 -0.163993 -2.098384 30 1 0 4.874028 0.037258 -2.168747 31 1 0 5.882808 -1.097487 0.044761 32 1 0 4.859134 0.180546 2.171572 33 1 0 3.216070 2.109999 1.267324 34 1 0 3.225366 2.021523 -1.405222 35 1 0 -1.229700 0.057609 -2.106609 36 1 0 -1.234169 0.163993 2.098384 37 1 0 -2.662220 2.048410 -2.197952 38 1 0 -2.666713 2.157693 2.085658 39 1 0 -3.311088 3.223511 -0.085461 40 1 0 -4.874028 -0.037258 2.168747 41 1 0 -5.882808 1.097487 -0.044761 42 1 0 -4.859134 -0.180546 -2.171572 43 1 0 -3.216070 -2.109999 -1.267324 44 1 0 -3.225366 -2.021523 1.405222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.550960 0.000000 3 C 2.110056 1.465109 0.000000 4 C 2.050423 2.498420 1.401215 0.000000 5 C 2.048298 2.900598 2.436646 1.416744 0.000000 6 C 2.049232 2.498406 2.768876 2.424324 1.416832 7 C 2.108618 1.465024 2.352347 2.768759 2.436672 8 C 2.068284 4.300789 4.138846 4.027288 3.621555 9 C 2.076986 4.621920 4.002015 3.566914 3.348709 10 C 2.068210 4.296540 3.423327 3.269900 3.629531 11 C 2.067021 3.726181 3.204020 3.611881 4.050375 12 C 2.067488 3.729752 3.687974 4.056158 4.046410 13 C 3.792036 1.342578 2.504109 3.711624 4.207738 14 C 4.800957 2.504109 3.877072 4.966833 5.176473 15 C 4.801491 2.503971 3.081756 4.354983 5.176370 16 Fe 6.322290 3.792036 4.800957 5.907490 6.403704 17 C 5.907490 3.711624 4.966833 6.183364 6.505928 18 C 5.907835 3.711523 4.354923 5.688218 6.505846 19 C 6.403704 4.207738 5.176473 6.505928 7.101728 20 C 7.889547 5.379735 6.076420 7.031004 7.657590 21 C 8.367685 5.821122 6.770972 7.793617 8.267391 22 C 7.882686 5.373040 6.498094 7.406301 7.646720 23 C 7.042713 4.572039 5.580036 6.321235 6.534404 24 C 7.047955 4.577413 5.279886 6.052031 6.542655 25 H 2.852589 2.211249 1.082652 2.134881 3.400885 26 H 2.773082 3.473077 2.159152 1.081545 2.162432 27 H 2.821803 3.976744 3.419539 2.178590 1.079327 28 H 2.771612 3.473395 3.839757 3.399513 2.161928 29 H 2.850807 2.211286 3.326757 3.841143 3.400782 30 H 2.825144 4.824235 4.879585 4.692572 3.992560 31 H 2.833466 5.353416 4.654356 3.918624 3.506025 32 H 2.825283 4.817224 3.683087 3.399520 4.006724 33 H 2.814701 3.802159 3.276022 3.989047 4.696922 34 H 2.814508 3.807638 4.128017 4.728038 4.689334 35 H 4.873908 2.813930 4.272034 5.144496 5.055474 36 H 4.874951 2.813901 2.890520 4.033507 5.055543 37 H 6.672666 4.589964 5.923064 7.083504 7.264292 38 H 6.673663 4.590285 5.000604 6.308267 7.264796 39 H 7.399079 5.273521 6.208531 7.556057 8.171633 40 H 8.302183 5.877927 6.373971 7.349746 8.136261 41 H 9.142482 6.623446 7.581599 8.682696 9.195264 42 H 8.289901 5.866397 7.118266 8.017435 8.116799 43 H 6.698190 4.387194 5.439315 6.000593 5.996567 44 H 6.707653 4.396765 4.837738 5.448948 6.012970 6 7 8 9 10 6 C 0.000000 7 C 1.401284 0.000000 8 C 3.262576 3.423228 0.000000 9 C 3.568942 4.003473 1.416847 0.000000 10 C 4.029371 4.134699 2.293130 1.416754 0.000000 11 C 4.050288 3.677312 2.294726 2.297531 1.423965 12 C 3.600740 3.196100 1.423924 2.297493 2.294651 13 C 3.711523 2.503971 5.379735 5.821122 5.373040 14 C 4.354923 3.081756 6.076420 6.770972 6.498094 15 C 4.966638 3.876831 6.506420 6.770041 6.070233 16 Fe 5.907835 4.801491 7.889547 8.367685 7.882686 17 C 5.688218 4.354983 7.031004 7.793617 7.406301 18 C 6.183232 4.966638 7.416795 7.792636 7.022030 19 C 6.505846 5.176370 7.657590 8.267391 7.646720 20 C 7.416795 6.506420 9.647495 9.943639 9.365211 21 C 7.792636 6.770041 9.943639 10.425579 9.938194 22 C 7.022030 6.070233 9.365211 9.938194 9.636239 23 C 6.049632 5.280055 8.669372 9.107930 8.848027 24 C 6.333511 5.591275 8.858443 9.112100 8.667505 25 H 3.841274 3.326628 4.757473 4.497809 3.598779 26 H 3.399882 3.839617 4.578514 3.799933 3.344308 27 H 2.179234 3.419934 4.007962 3.518901 4.019433 28 H 1.081510 2.159819 3.333223 3.803211 4.580780 29 H 2.134710 1.082626 3.599761 4.500231 4.750443 30 H 3.389594 3.686426 1.077260 2.228412 3.334457 31 H 3.925539 4.659764 2.227495 1.077451 2.227241 32 H 4.699088 4.875957 3.334536 2.228509 1.077243 33 H 4.722144 4.114155 3.335427 3.338312 2.234844 34 H 3.971840 3.264113 2.234374 3.338115 3.335515 35 H 4.033281 2.890506 5.984153 6.783997 6.736758 36 H 5.144488 4.271932 6.744284 6.782391 5.980670 37 H 6.307596 5.000103 7.602833 8.493270 8.214191 38 H 7.083816 5.923177 8.225608 8.492106 7.594665 39 H 7.555818 6.208238 8.555500 9.202550 8.543768 40 H 8.034229 7.130721 10.114277 10.310312 9.603747 41 H 8.679525 7.578215 10.639698 11.171986 10.634650 42 H 7.331695 6.360736 9.598799 10.300441 10.098866 43 H 5.442441 4.836451 8.259215 8.718064 8.616069 44 H 6.022380 5.457918 8.629776 8.725349 8.260223 11 12 13 14 15 11 C 0.000000 12 C 1.412034 0.000000 13 C 4.572039 4.577413 0.000000 14 C 5.580036 5.279886 1.465109 0.000000 15 C 5.280055 5.591275 1.465024 2.352347 0.000000 16 Fe 7.042713 7.047955 2.550960 2.110056 2.108618 17 C 6.321235 6.052031 2.498420 1.401215 2.768759 18 C 6.049632 6.333511 2.498406 2.768876 1.401284 19 C 6.534404 6.542655 2.900598 2.436646 2.436672 20 C 8.669372 8.858443 4.300789 4.138846 3.423228 21 C 9.107930 9.112100 4.621920 4.002015 4.003473 22 C 8.848027 8.667505 4.296540 3.423327 4.134699 23 C 8.232460 8.115132 3.726181 3.204020 3.677312 24 C 8.115132 8.241663 3.729752 3.687974 3.196100 25 H 3.306817 4.111020 2.813930 4.272034 2.890506 26 H 3.977059 4.673489 4.589964 5.923064 5.000103 27 H 4.722740 4.717092 5.273521 6.208531 6.208238 28 H 4.664497 3.959955 4.590285 5.000604 5.923177 29 H 4.094020 3.293603 2.813901 2.890520 4.271932 30 H 3.334942 2.233766 5.877927 6.373971 7.130721 31 H 3.339146 3.339183 6.623446 7.581599 7.578215 32 H 2.233537 3.334766 5.866397 7.118266 6.360736 33 H 1.076950 2.221458 4.387194 5.439315 4.836451 34 H 2.221811 1.076972 4.396765 4.837738 5.457918 35 H 5.904086 5.382247 2.211249 1.082652 3.326628 36 H 5.388160 5.917875 2.211286 3.326757 1.082626 37 H 7.092142 6.659563 3.473077 2.159152 3.839617 38 H 6.660563 7.107404 3.473395 3.839757 2.159819 39 H 7.369239 7.377995 3.976744 3.419539 3.419934 40 H 8.926750 9.267945 4.824235 4.879585 3.686426 41 H 9.714146 9.718035 5.353416 4.654356 4.659764 42 H 9.252946 8.919688 4.817224 3.683087 4.875957 43 H 8.095029 7.863221 3.802159 3.276022 4.114155 44 H 7.866298 8.107467 3.807638 4.128017 3.264113 16 17 18 19 20 16 Fe 0.000000 17 C 2.050423 0.000000 18 C 2.049232 2.424324 0.000000 19 C 2.048298 1.416744 1.416832 0.000000 20 C 2.068284 4.027288 3.262576 3.621555 0.000000 21 C 2.076986 3.566914 3.568942 3.348709 1.416847 22 C 2.068210 3.269900 4.029371 3.629531 2.293130 23 C 2.067021 3.611881 4.050288 4.050375 2.294726 24 C 2.067488 4.056158 3.600740 4.046410 1.423924 25 H 4.873908 5.144496 4.033281 5.055474 5.984153 26 H 6.672666 7.083504 6.307596 7.264292 7.602833 27 H 7.399079 7.556057 7.555818 8.171633 8.555500 28 H 6.673663 6.308267 7.083816 7.264796 8.225608 29 H 4.874951 4.033507 5.144488 5.055543 6.744284 30 H 8.302183 7.349746 8.034229 8.136261 10.114277 31 H 9.142482 8.682696 8.679525 9.195264 10.639698 32 H 8.289901 8.017435 7.331695 8.116799 9.598799 33 H 6.698190 6.000593 5.442441 5.996567 8.259215 34 H 6.707653 5.448948 6.022380 6.012970 8.629776 35 H 2.852589 2.134881 3.841274 3.400885 4.757473 36 H 2.850807 3.841143 2.134710 3.400782 3.599761 37 H 2.773082 1.081545 3.399882 2.162432 4.578514 38 H 2.771612 3.399513 1.081510 2.161928 3.333223 39 H 2.821803 2.178590 2.179234 1.079327 4.007962 40 H 2.825144 4.692572 3.389594 3.992560 1.077260 41 H 2.833466 3.918624 3.925539 3.506025 2.227495 42 H 2.825283 3.399520 4.699088 4.006724 3.334536 43 H 2.814701 3.989047 4.722144 4.696922 3.335427 44 H 2.814508 4.728038 3.971840 4.689334 2.234374 21 22 23 24 25 21 C 0.000000 22 C 1.416754 0.000000 23 C 2.297531 1.423965 0.000000 24 C 2.297493 2.294651 1.412034 0.000000 25 H 6.783997 6.736758 5.904086 5.382247 0.000000 26 H 8.493270 8.214191 7.092142 6.659563 2.454331 27 H 9.202550 8.543768 7.369239 7.377995 4.294200 28 H 8.492106 7.594665 6.660563 7.107404 4.904127 29 H 6.782391 5.980670 5.388160 5.917875 4.206342 30 H 10.310312 9.603747 8.926750 9.267945 5.618612 31 H 11.171986 10.634650 9.714146 9.718035 5.194611 32 H 10.300441 10.098866 9.252946 8.919688 3.637819 33 H 8.718064 8.616069 8.095029 7.863221 3.057547 34 H 8.725349 8.260223 7.866298 8.107467 4.542955 35 H 4.497809 3.598779 3.306817 4.111020 4.879870 36 H 4.500231 4.750443 4.094020 3.293603 2.473828 37 H 3.799933 3.344308 3.977059 4.673489 6.173459 38 H 3.803211 4.580780 4.664497 3.959955 4.482191 39 H 3.518901 4.019433 4.722740 4.717092 6.015785 40 H 2.228412 3.334457 3.334942 2.233766 6.104078 41 H 1.077451 2.227241 3.339146 3.339183 7.520001 42 H 2.228509 1.077243 2.233537 3.334766 7.442569 43 H 3.338312 2.234844 1.076950 2.221458 5.946477 44 H 3.338115 3.335515 2.221811 1.076972 4.918995 26 27 28 29 30 26 H 0.000000 27 H 2.502901 0.000000 28 H 4.285006 2.502986 0.000000 29 H 4.903964 4.294580 2.455032 0.000000 30 H 5.320730 4.261085 3.113993 3.646098 0.000000 31 H 3.989069 3.336972 4.000749 5.203300 2.684195 32 H 3.129756 4.282045 5.328984 5.611738 4.342709 33 H 4.297114 5.463713 5.455041 4.519620 4.341851 34 H 5.464829 5.453427 4.270940 3.036746 2.690421 35 H 6.173459 6.015785 4.482191 2.473828 6.104078 36 H 4.481795 6.015514 6.173598 4.879870 7.452150 37 H 8.028546 8.287794 6.789804 4.481795 7.800040 38 H 6.789804 8.288079 8.029188 6.173598 8.913977 39 H 8.287794 9.243729 8.288079 6.015514 9.027094 40 H 7.800040 9.027094 8.913977 7.452150 10.669771 41 H 9.377843 10.159513 9.373141 7.513991 11.015668 42 H 8.896764 9.005906 7.781700 6.093764 9.735599 43 H 6.823944 6.758233 5.939619 4.927700 8.418608 44 H 5.940776 6.775823 6.849918 5.967674 9.089116 31 32 33 34 35 31 H 0.000000 32 H 2.684139 0.000000 33 H 4.346737 2.690746 0.000000 34 H 4.346571 4.341871 2.674026 0.000000 35 H 7.520001 7.442569 5.946477 4.918995 0.000000 36 H 7.513991 6.093764 4.927700 5.967674 4.206342 37 H 9.377843 8.896764 6.823944 5.940776 2.454331 38 H 9.373141 7.781700 5.939619 6.849918 4.904127 39 H 10.159513 9.005906 6.758233 6.775823 4.294200 40 H 11.015668 9.735599 8.418608 9.089116 5.618612 41 H 11.968946 11.006463 9.248585 9.255460 5.194611 42 H 11.006463 10.650728 9.070915 8.414009 3.637819 43 H 9.248585 9.070915 8.099706 7.653796 3.057547 44 H 9.255460 8.414009 7.653796 8.115219 4.542955 36 37 38 39 40 36 H 0.000000 37 H 4.903964 0.000000 38 H 2.455032 4.285006 0.000000 39 H 4.294580 2.502901 2.502986 0.000000 40 H 3.646098 5.320730 3.113993 4.261085 0.000000 41 H 5.203300 3.989069 4.000749 3.336972 2.684195 42 H 5.611738 3.129756 5.328984 4.282045 4.342709 43 H 4.519620 4.297114 5.455041 5.463713 4.341851 44 H 3.036746 5.464829 4.270940 5.453427 2.690421 41 42 43 44 41 H 0.000000 42 H 2.684139 0.000000 43 H 4.346737 2.690746 0.000000 44 H 4.346571 4.341871 2.674026 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.134657 -0.408176 0.012449 2 6 0 0.584921 -0.329266 0.008971 3 6 0 1.398406 -0.614516 1.193631 4 6 0 2.214919 -1.751364 1.259110 5 6 0 2.624259 -2.391214 0.063202 6 6 0 2.217271 -1.812701 -1.164437 7 6 0 1.400920 -0.673787 -1.157968 8 6 0 4.671540 0.336917 -1.154009 9 6 0 5.206309 -0.259427 0.014688 10 6 0 4.663643 0.412266 1.137869 11 6 0 3.799705 1.438569 0.660387 12 6 0 3.805048 1.392492 -0.750885 13 6 0 -0.584921 0.329266 -0.008971 14 6 0 -1.398406 0.614516 -1.193631 15 6 0 -1.400920 0.673787 1.157968 16 26 0 -3.134657 0.408176 -0.012449 17 6 0 -2.214919 1.751364 -1.259110 18 6 0 -2.217271 1.812701 1.164437 19 6 0 -2.624259 2.391214 -0.063202 20 6 0 -4.671540 -0.336917 1.154009 21 6 0 -5.206309 0.259427 -0.014688 22 6 0 -4.663643 -0.412266 -1.137869 23 6 0 -3.799705 -1.438569 -0.660387 24 6 0 -3.805048 -1.392492 0.750885 25 1 0 1.229700 -0.057609 2.106609 26 1 0 2.662220 -2.048410 2.197952 27 1 0 3.311088 -3.223511 0.085461 28 1 0 2.666713 -2.157693 -2.085658 29 1 0 1.234169 -0.163993 -2.098384 30 1 0 4.874028 0.037258 -2.168747 31 1 0 5.882808 -1.097487 0.044761 32 1 0 4.859134 0.180546 2.171572 33 1 0 3.216070 2.109999 1.267324 34 1 0 3.225366 2.021523 -1.405222 35 1 0 -1.229700 0.057609 -2.106609 36 1 0 -1.234169 0.163993 2.098384 37 1 0 -2.662220 2.048410 -2.197952 38 1 0 -2.666713 2.157693 2.085658 39 1 0 -3.311088 3.223511 -0.085461 40 1 0 -4.874028 -0.037258 2.168747 41 1 0 -5.882808 1.097487 -0.044761 42 1 0 -4.859134 -0.180546 -2.171572 43 1 0 -3.216070 -2.109999 -1.267324 44 1 0 -3.225366 -2.021523 1.405222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6613249 0.1108354 0.1063754 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2960.3597027366 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2960.3143090624 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67432 LenP2D= 142194. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.34D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 0.000129 0.000001 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.89438855 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67432 LenP2D= 142194. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.000124274 0.000837019 -0.000307380 2 6 -0.000064064 0.000018554 0.000016172 3 6 -0.000008124 -0.000149022 -0.000074925 4 6 -0.000048900 -0.000035188 0.000074080 5 6 0.000115478 -0.000117026 0.000037408 6 6 0.000033234 -0.000179207 0.000090609 7 6 -0.000018023 -0.000219738 0.000030931 8 6 -0.000050849 -0.000056539 0.000021013 9 6 -0.000006245 -0.000083691 0.000030685 10 6 -0.000036234 -0.000149562 0.000083205 11 6 0.000062498 -0.000073117 0.000095658 12 6 0.000158352 -0.000158529 -0.000031616 13 6 0.000064064 -0.000018554 -0.000016172 14 6 0.000008124 0.000149022 0.000074925 15 6 0.000018023 0.000219738 -0.000030931 16 26 0.000124274 -0.000837019 0.000307380 17 6 0.000048900 0.000035188 -0.000074080 18 6 -0.000033234 0.000179207 -0.000090609 19 6 -0.000115478 0.000117026 -0.000037408 20 6 0.000050849 0.000056539 -0.000021013 21 6 0.000006245 0.000083691 -0.000030685 22 6 0.000036234 0.000149562 -0.000083205 23 6 -0.000062498 0.000073117 -0.000095658 24 6 -0.000158352 0.000158529 0.000031616 25 1 -0.000006532 0.000018725 -0.000014686 26 1 0.000026952 0.000013819 -0.000024861 27 1 -0.000020437 -0.000000413 -0.000057285 28 1 -0.000023417 0.000085446 -0.000043373 29 1 -0.000024169 0.000041985 0.000016658 30 1 0.000010026 0.000046352 -0.000000348 31 1 0.000000885 -0.000004319 -0.000018671 32 1 0.000021906 -0.000004728 -0.000007399 33 1 -0.000002986 0.000000987 -0.000008155 34 1 -0.000002318 0.000049318 0.000080376 35 1 0.000006532 -0.000018725 0.000014686 36 1 0.000024169 -0.000041985 -0.000016658 37 1 -0.000026952 -0.000013819 0.000024861 38 1 0.000023417 -0.000085446 0.000043373 39 1 0.000020437 0.000000413 0.000057285 40 1 -0.000010026 -0.000046352 0.000000348 41 1 -0.000000885 0.000004319 0.000018671 42 1 -0.000021906 0.000004728 0.000007399 43 1 0.000002986 -0.000000987 0.000008155 44 1 0.000002318 -0.000049318 -0.000080376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837019 RMS 0.000130060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064717 RMS 0.000018944 Search for a local minimum. Step number 21 out of a maximum of 264 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= -5.89D-06 DEPred=-3.31D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 4.8665D+00 2.2383D-01 Trust test= 1.78D+00 RLast= 7.46D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00057 0.00230 0.00409 0.00548 0.00742 Eigenvalues --- 0.01379 0.01606 0.02118 0.02263 0.02316 Eigenvalues --- 0.02510 0.02589 0.02776 0.03005 0.03236 Eigenvalues --- 0.03244 0.03280 0.03295 0.03468 0.03502 Eigenvalues --- 0.03548 0.03608 0.03611 0.03684 0.03768 Eigenvalues --- 0.03822 0.03837 0.03881 0.03897 0.03919 Eigenvalues --- 0.03951 0.03964 0.03990 0.03992 0.04123 Eigenvalues --- 0.04151 0.04194 0.04245 0.04358 0.04365 Eigenvalues --- 0.04473 0.04503 0.04610 0.04664 0.04691 Eigenvalues --- 0.04715 0.04795 0.04843 0.04891 0.05064 Eigenvalues --- 0.05186 0.05227 0.05275 0.05584 0.05722 Eigenvalues --- 0.05845 0.05988 0.06391 0.06648 0.07657 Eigenvalues --- 0.09678 0.10080 0.10136 0.10244 0.11013 Eigenvalues --- 0.11222 0.11769 0.12387 0.12414 0.13529 Eigenvalues --- 0.13709 0.14118 0.14139 0.15018 0.15143 Eigenvalues --- 0.15562 0.16024 0.16089 0.16371 0.17521 Eigenvalues --- 0.18437 0.22750 0.23893 0.23912 0.24071 Eigenvalues --- 0.24429 0.24913 0.25478 0.25929 0.27048 Eigenvalues --- 0.27784 0.28065 0.29552 0.30227 0.32264 Eigenvalues --- 0.32296 0.33130 0.33561 0.36770 0.37186 Eigenvalues --- 0.37221 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37237 0.37241 0.37271 0.37972 0.41547 Eigenvalues --- 0.43633 0.44159 0.47172 0.47623 0.50790 Eigenvalues --- 0.64049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.96302952D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95860 -0.96121 -0.74512 1.00685 -0.25911 Iteration 1 RMS(Cart)= 0.00327424 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00001679 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001679 ClnCor: largest displacement from symmetrization is 5.16D-06 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98743 0.00002 -0.00095 0.00019 -0.00079 3.98664 R2 3.87474 0.00003 -0.00061 0.00006 -0.00056 3.87418 R3 3.87072 0.00005 -0.00011 -0.00005 -0.00015 3.87058 R4 3.87249 0.00005 -0.00034 0.00005 -0.00028 3.87221 R5 3.98471 0.00005 -0.00054 0.00019 -0.00037 3.98434 R6 3.90849 -0.00001 0.00105 -0.00025 0.00080 3.90929 R7 3.92494 0.00000 0.00098 -0.00019 0.00082 3.92575 R8 3.90835 0.00000 0.00089 -0.00007 0.00084 3.90919 R9 3.90610 -0.00003 0.00111 -0.00001 0.00111 3.90721 R10 3.90699 -0.00004 0.00114 -0.00013 0.00101 3.90800 R11 2.76865 0.00001 -0.00006 0.00004 0.00001 2.76866 R12 2.76849 0.00003 -0.00003 0.00008 0.00008 2.76858 R13 2.53710 0.00001 -0.00001 0.00000 -0.00001 2.53709 R14 2.64791 -0.00001 0.00020 -0.00004 0.00016 2.64808 R15 2.04592 0.00001 0.00002 0.00001 0.00003 2.04594 R16 2.67726 0.00002 -0.00017 0.00010 -0.00006 2.67720 R17 2.04382 -0.00001 0.00001 -0.00001 0.00000 2.04382 R18 2.67742 -0.00001 -0.00008 0.00002 -0.00008 2.67734 R19 2.03963 -0.00001 0.00002 0.00000 0.00002 2.03965 R20 2.64804 0.00000 0.00016 -0.00001 0.00013 2.64817 R21 2.04376 -0.00001 0.00001 0.00000 0.00001 2.04376 R22 2.04587 0.00000 0.00005 -0.00001 0.00004 2.04591 R23 2.67745 -0.00002 -0.00019 0.00000 -0.00023 2.67723 R24 2.69083 -0.00004 0.00005 0.00000 0.00007 2.69089 R25 2.03573 -0.00001 0.00004 -0.00003 0.00001 2.03574 R26 2.67728 -0.00004 0.00004 -0.00004 -0.00003 2.67725 R27 2.03609 0.00000 0.00000 0.00001 0.00001 2.03610 R28 2.69090 0.00000 -0.00027 0.00003 -0.00026 2.69064 R29 2.03569 -0.00001 0.00001 -0.00002 -0.00001 2.03569 R30 2.66836 0.00001 0.00002 -0.00006 -0.00005 2.66831 R31 2.03514 0.00000 0.00001 0.00000 0.00001 2.03516 R32 2.03518 -0.00001 -0.00001 0.00002 0.00001 2.03519 R33 2.76865 0.00001 -0.00006 0.00004 0.00001 2.76866 R34 2.76849 0.00003 -0.00003 0.00008 0.00008 2.76858 R35 3.98743 0.00002 -0.00095 0.00019 -0.00079 3.98664 R36 2.64791 -0.00001 0.00020 -0.00004 0.00016 2.64808 R37 2.04592 0.00001 0.00002 0.00001 0.00003 2.04594 R38 3.98471 0.00005 -0.00054 0.00019 -0.00037 3.98434 R39 2.64804 0.00000 0.00016 -0.00001 0.00013 2.64817 R40 2.04587 0.00000 0.00005 -0.00001 0.00004 2.04591 R41 3.87474 0.00003 -0.00061 0.00006 -0.00056 3.87418 R42 3.87249 0.00005 -0.00034 0.00004 -0.00028 3.87221 R43 3.87072 0.00005 -0.00011 -0.00005 -0.00015 3.87058 R44 3.90849 -0.00001 0.00105 -0.00025 0.00080 3.90929 R45 3.92494 0.00000 0.00098 -0.00019 0.00082 3.92575 R46 3.90835 0.00000 0.00089 -0.00007 0.00084 3.90919 R47 3.90610 -0.00003 0.00111 -0.00001 0.00111 3.90721 R48 3.90699 -0.00004 0.00114 -0.00013 0.00101 3.90800 R49 2.67726 0.00002 -0.00017 0.00010 -0.00006 2.67720 R50 2.04382 -0.00001 0.00001 -0.00001 0.00000 2.04382 R51 2.67742 -0.00001 -0.00008 0.00002 -0.00008 2.67734 R52 2.04376 -0.00001 0.00001 0.00000 0.00001 2.04376 R53 2.03963 -0.00001 0.00002 0.00000 0.00002 2.03965 R54 2.67745 -0.00002 -0.00019 0.00000 -0.00023 2.67723 R55 2.69083 -0.00004 0.00005 0.00000 0.00007 2.69089 R56 2.03573 -0.00001 0.00004 -0.00003 0.00001 2.03574 R57 2.67728 -0.00004 0.00004 -0.00004 -0.00003 2.67725 R58 2.03609 0.00000 0.00000 0.00001 0.00001 2.03610 R59 2.69090 0.00000 -0.00027 0.00003 -0.00026 2.69064 R60 2.03569 -0.00001 0.00001 -0.00002 -0.00001 2.03569 R61 2.66836 0.00001 0.00002 -0.00006 -0.00005 2.66831 R62 2.03514 0.00000 0.00001 0.00000 0.00001 2.03516 R63 2.03518 -0.00001 -0.00001 0.00002 0.00001 2.03519 A1 1.25183 -0.00001 0.00024 -0.00002 0.00024 1.25207 A2 1.45665 -0.00002 0.00019 0.00000 0.00021 1.45686 A3 1.18299 -0.00002 0.00000 0.00004 0.00007 1.18306 A4 2.86638 0.00001 -0.00159 -0.00052 -0.00210 2.86428 A5 2.54478 0.00001 0.00178 0.00070 0.00246 2.54724 A6 1.92037 0.00002 0.00126 0.00049 0.00173 1.92210 A7 1.74837 0.00002 -0.00003 -0.00005 -0.00009 1.74827 A8 2.16356 0.00002 -0.00134 -0.00053 -0.00188 2.16168 A9 1.26546 -0.00001 0.00004 0.00003 0.00007 1.26553 A10 1.45670 -0.00002 0.00005 0.00003 0.00009 1.45679 A11 2.71942 -0.00001 0.00140 0.00061 0.00199 2.72141 A12 2.08710 0.00000 0.00074 0.00023 0.00096 2.08806 A13 1.83447 -0.00001 -0.00061 -0.00033 -0.00095 1.83353 A14 2.14005 -0.00001 -0.00161 -0.00074 -0.00235 2.13769 A15 1.25236 -0.00002 0.00011 -0.00001 0.00010 1.25246 A16 2.15065 0.00000 0.00114 0.00041 0.00156 2.15221 A17 1.89426 -0.00001 -0.00074 -0.00038 -0.00112 1.89314 A18 2.15890 -0.00003 -0.00225 -0.00094 -0.00319 2.15571 A19 2.78581 -0.00002 -0.00265 -0.00107 -0.00373 2.78208 A20 2.77385 0.00001 0.00225 0.00091 0.00315 2.77701 A21 1.82934 0.00001 0.00035 0.00003 0.00040 1.82973 A22 2.09005 -0.00001 -0.00183 -0.00079 -0.00261 2.08743 A23 2.72718 -0.00003 -0.00284 -0.00114 -0.00398 2.72320 A24 2.78305 0.00004 0.00296 0.00115 0.00411 2.78717 A25 2.12947 0.00003 0.00226 0.00084 0.00310 2.13257 A26 1.92123 0.00002 -0.00060 -0.00039 -0.00098 1.92024 A27 2.54941 0.00000 -0.00188 -0.00082 -0.00270 2.54671 A28 2.85728 0.00005 0.00255 0.00113 0.00371 2.86099 A29 2.15445 0.00004 0.00280 0.00109 0.00389 2.15833 A30 1.74303 0.00004 0.00148 0.00049 0.00196 1.74498 A31 1.17520 -0.00001 -0.00037 0.00003 -0.00036 1.17484 A32 1.17651 0.00000 -0.00044 0.00002 -0.00044 1.17607 A33 1.17533 0.00000 -0.00044 0.00004 -0.00041 1.17492 A34 1.17516 -0.00001 -0.00035 0.00007 -0.00028 1.17487 A35 1.17634 0.00000 -0.00033 0.00003 -0.00031 1.17603 A36 1.86399 -0.00003 -0.00046 0.00015 -0.00030 1.86370 A37 2.20199 0.00002 0.00027 -0.00009 0.00017 2.20216 A38 2.20189 0.00001 0.00015 -0.00002 0.00011 2.20200 A39 1.55600 0.00003 0.00042 -0.00013 0.00027 1.55627 A40 2.15313 -0.00003 0.00045 -0.00008 0.00038 2.15351 A41 2.11682 0.00003 -0.00004 0.00002 -0.00006 2.11676 A42 2.08885 -0.00001 0.00022 -0.00008 0.00015 2.08900 A43 2.05866 -0.00002 -0.00040 0.00013 -0.00025 2.05840 A44 2.12020 -0.00003 0.00076 -0.00021 0.00055 2.12076 A45 2.08903 -0.00001 0.00008 -0.00001 0.00008 2.08911 A46 2.09948 0.00002 -0.00029 0.00011 -0.00021 2.09927 A47 2.08198 -0.00001 0.00031 -0.00013 0.00019 2.08218 A48 2.20000 -0.00001 -0.00045 0.00001 -0.00043 2.19957 A49 2.05330 -0.00001 -0.00016 0.00004 -0.00011 2.05319 A50 2.11148 0.00001 -0.00031 0.00008 -0.00026 2.11122 A51 2.11241 0.00000 0.00039 -0.00012 0.00029 2.11271 A52 2.11974 -0.00002 0.00020 0.00001 0.00022 2.11996 A53 2.08887 0.00000 -0.00007 0.00004 -0.00002 2.08885 A54 2.08108 0.00000 0.00015 0.00011 0.00026 2.08135 A55 2.10052 0.00000 -0.00005 -0.00015 -0.00021 2.10031 A56 1.55701 0.00001 0.00026 -0.00014 0.00010 1.55711 A57 2.15254 -0.00001 0.00007 0.00010 0.00018 2.15272 A58 2.11682 0.00002 0.00017 -0.00004 0.00011 2.11693 A59 2.08907 -0.00002 0.00023 -0.00014 0.00010 2.08917 A60 2.05832 0.00000 -0.00049 0.00020 -0.00027 2.05805 A61 2.17816 0.00001 -0.00093 0.00014 -0.00080 2.17736 A62 1.88407 0.00000 0.00008 0.00003 0.00014 1.88420 A63 2.20057 -0.00001 -0.00006 0.00001 -0.00008 2.20049 A64 2.19848 0.00001 -0.00003 -0.00003 -0.00007 2.19841 A65 2.17801 0.00001 -0.00088 0.00018 -0.00069 2.17732 A66 1.88579 0.00001 0.00000 -0.00003 -0.00004 1.88575 A67 2.19862 0.00000 0.00001 -0.00001 0.00000 2.19862 A68 2.19831 -0.00002 -0.00003 0.00004 0.00002 2.19833 A69 2.17850 0.00001 -0.00033 0.00022 -0.00011 2.17839 A70 1.88416 0.00000 -0.00005 0.00001 -0.00003 1.88413 A71 2.20093 0.00000 0.00003 -0.00003 -0.00001 2.20091 A72 2.19802 -0.00001 0.00002 0.00002 0.00005 2.19807 A73 2.16435 0.00000 -0.00042 0.00015 -0.00027 2.16408 A74 1.88528 -0.00002 0.00016 0.00001 0.00018 1.88546 A75 2.20083 0.00001 0.00001 0.00002 0.00003 2.20086 A76 2.19649 0.00001 -0.00018 -0.00002 -0.00022 2.19627 A77 2.16336 0.00000 -0.00002 0.00020 0.00018 2.16353 A78 1.88541 0.00001 -0.00019 -0.00002 -0.00024 1.88517 A79 2.20001 0.00000 0.00007 0.00010 0.00019 2.20020 A80 2.19709 0.00000 0.00013 -0.00007 0.00007 2.19717 A81 2.20199 0.00002 0.00027 -0.00009 0.00017 2.20216 A82 2.20189 0.00001 0.00015 -0.00002 0.00011 2.20200 A83 1.86399 -0.00003 -0.00046 0.00015 -0.00030 1.86370 A84 1.55600 0.00003 0.00042 -0.00013 0.00027 1.55627 A85 2.11682 0.00003 -0.00004 0.00002 -0.00006 2.11676 A86 2.08885 -0.00001 0.00022 -0.00008 0.00015 2.08900 A87 2.15313 -0.00003 0.00045 -0.00008 0.00038 2.15351 A88 2.05866 -0.00002 -0.00040 0.00013 -0.00025 2.05840 A89 1.55701 0.00001 0.00026 -0.00014 0.00010 1.55711 A90 2.11682 0.00002 0.00017 -0.00004 0.00011 2.11693 A91 2.08907 -0.00002 0.00023 -0.00014 0.00010 2.08917 A92 2.15254 -0.00001 0.00007 0.00010 0.00018 2.15272 A93 2.05832 0.00000 -0.00049 0.00020 -0.00027 2.05805 A94 1.18299 -0.00002 0.00000 0.00004 0.00007 1.18306 A95 1.45665 -0.00002 0.00019 0.00000 0.00021 1.45686 A96 1.25183 -0.00001 0.00024 -0.00002 0.00024 1.25207 A97 2.86638 0.00001 -0.00159 -0.00052 -0.00210 2.86428 A98 2.54478 0.00001 0.00178 0.00070 0.00246 2.54724 A99 1.92037 0.00002 0.00126 0.00049 0.00173 1.92210 A100 1.74837 0.00002 -0.00003 -0.00005 -0.00009 1.74827 A101 2.16356 0.00002 -0.00134 -0.00053 -0.00188 2.16168 A102 1.45670 -0.00002 0.00005 0.00003 0.00009 1.45679 A103 1.25236 -0.00002 0.00011 -0.00001 0.00010 1.25246 A104 1.92123 0.00002 -0.00060 -0.00039 -0.00098 1.92024 A105 2.54941 0.00000 -0.00188 -0.00082 -0.00270 2.54671 A106 2.85728 0.00005 0.00255 0.00112 0.00371 2.86099 A107 2.15445 0.00004 0.00280 0.00109 0.00389 2.15833 A108 1.74303 0.00004 0.00148 0.00049 0.00196 1.74498 A109 1.26546 -0.00001 0.00004 0.00003 0.00007 1.26553 A110 2.71942 -0.00001 0.00140 0.00061 0.00199 2.72141 A111 2.08710 0.00000 0.00074 0.00023 0.00096 2.08806 A112 1.83447 -0.00001 -0.00061 -0.00033 -0.00095 1.83353 A113 2.14005 -0.00001 -0.00161 -0.00074 -0.00235 2.13769 A114 1.82934 0.00001 0.00035 0.00003 0.00040 1.82973 A115 2.09005 -0.00001 -0.00183 -0.00079 -0.00261 2.08743 A116 2.72718 -0.00003 -0.00284 -0.00114 -0.00398 2.72320 A117 2.78305 0.00004 0.00296 0.00115 0.00411 2.78717 A118 2.12947 0.00003 0.00226 0.00084 0.00310 2.13257 A119 2.15065 0.00000 0.00114 0.00041 0.00156 2.15221 A120 1.89426 -0.00001 -0.00074 -0.00038 -0.00112 1.89314 A121 2.15890 -0.00003 -0.00225 -0.00094 -0.00319 2.15571 A122 2.78581 -0.00002 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-0.03702 -0.00001 0.00008 -0.00003 0.00006 -0.03696 D248 -3.06238 0.00000 0.00084 -0.00007 0.00077 -3.06161 D249 2.93454 -0.00002 0.00074 -0.00022 0.00052 2.93506 D250 -0.09082 -0.00001 0.00150 -0.00027 0.00123 -0.08959 D251 0.03675 0.00001 0.00014 0.00000 0.00013 0.03687 D252 3.06204 0.00000 -0.00067 0.00006 -0.00062 3.06142 D253 -2.93486 0.00002 -0.00004 0.00000 -0.00004 -2.93490 D254 0.09044 0.00001 -0.00084 0.00006 -0.00079 0.08965 D255 -0.01105 0.00000 -0.00001 0.00002 0.00003 -0.01102 D256 -3.12152 -0.00001 0.00084 -0.00022 0.00063 -3.12089 D257 3.11791 0.00001 -0.00094 0.00021 -0.00073 3.11719 D258 0.00744 0.00001 -0.00009 -0.00003 -0.00013 0.00731 D259 0.00725 0.00000 -0.00013 -0.00003 -0.00018 0.00707 D260 3.11130 0.00002 0.00015 0.00021 0.00036 3.11165 D261 -3.12173 -0.00001 0.00080 -0.00022 0.00058 -3.12115 D262 -0.01768 0.00000 0.00109 0.00002 0.00111 -0.01657 D263 0.01062 0.00000 0.00014 -0.00001 0.00013 0.01075 D264 -3.11840 -0.00001 0.00013 -0.00023 -0.00011 -3.11851 D265 3.12111 0.00001 -0.00071 0.00023 -0.00048 3.12063 D266 -0.00792 -0.00001 -0.00072 0.00001 -0.00071 -0.00863 D267 -0.00613 0.00000 -0.00022 -0.00001 -0.00024 -0.00637 D268 -3.11247 -0.00001 0.00019 -0.00011 0.00008 -3.11239 D269 3.12291 0.00001 -0.00021 0.00021 0.00000 3.12291 D270 0.01658 0.00000 0.00021 0.00011 0.00032 0.01690 D271 -0.00069 0.00000 0.00022 0.00002 0.00026 -0.00043 D272 -3.10481 -0.00002 -0.00006 -0.00022 -0.00028 -3.10509 D273 3.10576 0.00001 -0.00019 0.00013 -0.00005 3.10570 D274 0.00163 -0.00001 -0.00047 -0.00011 -0.00059 0.00104 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016324 0.001800 NO RMS Displacement 0.003276 0.001200 NO Predicted change in Energy=-1.356650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.134804 -0.407341 0.013423 2 6 0 0.585066 -0.328985 0.009577 3 6 0 1.398847 -0.611809 1.194620 4 6 0 2.215524 -1.748527 1.262091 5 6 0 2.625114 -2.390397 0.067389 6 6 0 2.218126 -1.814010 -1.161199 7 6 0 1.401425 -0.675252 -1.156649 8 6 0 4.669649 0.339846 -1.155131 9 6 0 5.207010 -0.260300 0.010281 10 6 0 4.668169 0.408814 1.136817 11 6 0 3.804214 1.437344 0.664595 12 6 0 3.805304 1.395224 -0.746784 13 6 0 -0.585066 0.328985 -0.009577 14 6 0 -1.398847 0.611809 -1.194620 15 6 0 -1.401425 0.675252 1.156649 16 26 0 -3.134804 0.407341 -0.013423 17 6 0 -2.215524 1.748527 -1.262091 18 6 0 -2.218126 1.814010 1.161199 19 6 0 -2.625114 2.390397 -0.067389 20 6 0 -4.669649 -0.339846 1.155131 21 6 0 -5.207010 0.260300 -0.010281 22 6 0 -4.668169 -0.408814 -1.136817 23 6 0 -3.804214 -1.437344 -0.664595 24 6 0 -3.805304 -1.395224 0.746784 25 1 0 1.229818 -0.053791 2.106877 26 1 0 2.662282 -2.044048 2.201673 27 1 0 3.312600 -3.222115 0.091424 28 1 0 2.667498 -2.160304 -2.081969 29 1 0 1.234613 -0.167337 -2.098096 30 1 0 4.868545 0.042380 -2.171228 31 1 0 5.882305 -1.099480 0.036123 32 1 0 4.866360 0.174060 2.169316 33 1 0 3.222916 2.107704 1.274963 34 1 0 3.224666 2.026926 -1.397697 35 1 0 -1.229818 0.053791 -2.106877 36 1 0 -1.234613 0.167337 2.098096 37 1 0 -2.662282 2.044048 -2.201673 38 1 0 -2.667498 2.160304 2.081969 39 1 0 -3.312600 3.222115 -0.091424 40 1 0 -4.868545 -0.042380 2.171228 41 1 0 -5.882305 1.099480 -0.036123 42 1 0 -4.866360 -0.174060 -2.169316 43 1 0 -3.222916 -2.107704 -1.274963 44 1 0 -3.224666 -2.026926 1.397697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.550945 0.000000 3 C 2.109640 1.465113 0.000000 4 C 2.050128 2.498457 1.401301 0.000000 5 C 2.048220 2.900785 2.436751 1.416711 0.000000 6 C 2.049086 2.498580 2.768825 2.424176 1.416789 7 C 2.108423 1.465069 2.352127 2.768570 2.436679 8 C 2.068709 4.299732 4.138251 4.028274 3.623383 9 C 2.077419 4.622454 4.003539 3.568029 3.347650 10 C 2.068654 4.299621 3.425417 3.268835 3.626752 11 C 2.067607 3.729863 3.204020 3.609808 4.049510 12 C 2.068025 3.730269 3.686227 4.055385 4.048043 13 C 3.792115 1.342572 2.504215 3.711671 4.207875 14 C 4.801252 2.504215 3.877215 4.966920 5.176694 15 C 4.801702 2.504079 3.082124 4.355244 5.176650 16 Fe 6.322374 3.792115 4.801252 5.907683 6.403945 17 C 5.907683 3.711671 4.966920 6.183452 6.506150 18 C 5.908100 3.711677 4.355250 5.688506 6.506183 19 C 6.403945 4.207875 5.176694 6.506150 7.102044 20 C 7.887809 5.378145 6.074715 7.028615 7.655162 21 C 8.368522 5.822010 6.771241 7.794122 8.268881 22 C 7.887296 5.377459 6.502729 7.411802 7.653022 23 C 7.047736 4.576980 5.586594 6.328207 6.540670 24 C 7.048321 4.577738 5.281807 6.053159 6.542340 25 H 2.852458 2.211358 1.082666 2.134809 3.400895 26 H 2.773180 3.472975 2.159105 1.081545 2.162523 27 H 2.821462 3.976976 3.419531 2.178416 1.079338 28 H 2.771628 3.473445 3.839707 3.399496 2.162054 29 H 2.850761 2.211408 3.326636 3.840990 3.400707 30 H 2.825032 4.820997 4.878084 4.693991 3.995347 31 H 2.833431 5.353046 4.656322 3.920400 3.503817 32 H 2.825631 4.821515 3.686634 3.397989 4.002214 33 H 2.815084 3.807480 3.275581 3.985665 4.695584 34 H 2.815136 3.807654 4.125124 4.727250 4.692407 35 H 4.874243 2.814196 4.272328 5.144772 5.055886 36 H 4.875235 2.814157 2.891097 4.033967 5.056012 37 H 6.672493 4.589791 5.922934 7.083381 7.264262 38 H 6.673709 4.590266 5.000715 6.308334 7.264926 39 H 7.399524 5.273738 6.208913 7.556417 8.172022 40 H 8.297163 5.873393 6.368533 7.343126 8.129836 41 H 9.142276 6.623404 7.580132 8.681667 9.195984 42 H 8.296830 5.872786 7.124640 8.025371 8.126326 43 H 6.706099 4.394839 5.449517 6.011845 6.006769 44 H 6.706872 4.395901 4.839491 5.448997 6.010138 6 7 8 9 10 6 C 0.000000 7 C 1.401353 0.000000 8 C 3.263295 3.422238 0.000000 9 C 3.566484 4.002048 1.416728 0.000000 10 C 4.027969 4.136036 2.292985 1.416738 0.000000 11 C 4.052222 3.681492 2.294533 2.297381 1.423827 12 C 3.604172 3.198983 1.423960 2.297539 2.294665 13 C 3.711677 2.504079 5.378145 5.822010 5.377459 14 C 4.355250 3.082124 6.074715 6.771241 6.502729 15 C 4.966890 3.877006 6.504980 6.772062 6.075471 16 Fe 5.908100 4.801702 7.887809 8.368522 7.887296 17 C 5.688506 4.355244 7.028615 7.794122 7.411802 18 C 6.183558 4.966890 7.414849 7.794871 7.028244 19 C 6.506183 5.176650 7.655162 8.268881 7.653022 20 C 7.414849 6.504980 9.644780 9.943108 9.367799 21 C 7.794871 6.772062 9.943108 10.427045 9.942688 22 C 7.028244 6.075471 9.367799 9.942688 9.643916 23 C 6.054508 5.284087 8.672103 9.112796 8.856334 24 C 6.332258 5.590299 8.857346 9.113303 8.672163 25 H 3.841282 3.326599 4.756898 4.500713 3.602399 26 H 3.399868 3.839491 4.580459 3.802578 3.342759 27 H 2.179380 3.420056 4.010367 3.516777 4.014232 28 H 1.081513 2.159754 3.334424 3.799559 4.578606 29 H 2.134620 1.082647 3.598040 4.498204 4.752464 30 H 3.389847 3.683108 1.077265 2.228263 3.334304 31 H 3.920502 4.656281 2.227393 1.077457 2.227242 32 H 4.696584 4.877412 3.334386 2.228485 1.077239 33 H 4.724862 4.120122 3.335223 3.338187 2.234741 34 H 3.977668 3.268651 2.234514 3.338187 3.335528 35 H 4.033771 2.890999 5.982588 6.783345 6.740463 36 H 5.144915 4.272238 6.743408 6.785009 5.985415 37 H 6.307581 5.000038 7.599787 8.492851 8.219185 38 H 7.083970 5.923272 8.223540 8.494651 7.600857 39 H 7.556183 6.208559 8.553084 9.204418 8.550783 40 H 8.028988 7.126557 10.108803 10.306987 9.603254 41 H 8.681658 7.580103 10.638277 11.172469 10.637918 42 H 7.341367 6.368816 9.603548 10.306835 10.108288 43 H 5.450150 4.842566 8.264226 8.725159 8.626630 44 H 6.018079 5.454579 8.627790 8.725770 8.264244 11 12 13 14 15 11 C 0.000000 12 C 1.412007 0.000000 13 C 4.576980 4.577738 0.000000 14 C 5.586594 5.281807 1.465113 0.000000 15 C 5.284087 5.590299 1.465069 2.352127 0.000000 16 Fe 7.047736 7.048321 2.550945 2.109640 2.108423 17 C 6.328207 6.053159 2.498457 1.401301 2.768570 18 C 6.054508 6.332258 2.498580 2.768825 1.401353 19 C 6.540670 6.542340 2.900785 2.436751 2.436679 20 C 8.672103 8.857346 4.299732 4.138251 3.422238 21 C 9.112796 9.113303 4.622454 4.003539 4.002048 22 C 8.856334 8.672163 4.299621 3.425417 4.136036 23 C 8.241283 8.120034 3.729863 3.204020 3.681492 24 C 8.120034 8.242493 3.730269 3.686227 3.198983 25 H 3.306233 4.108059 2.814196 4.272328 2.890999 26 H 3.973249 4.672097 4.589791 5.922934 5.000038 27 H 4.720251 4.718598 5.273738 6.208913 6.208559 28 H 4.666777 3.964732 4.590266 5.000715 5.923272 29 H 4.100038 3.297893 2.814157 2.891097 4.272238 30 H 3.334759 2.233766 5.873393 6.368533 7.126557 31 H 3.338999 3.339225 6.623404 7.580132 7.580103 32 H 2.233433 3.334774 5.872786 7.124640 6.368816 33 H 1.076958 2.221320 4.394839 5.449517 4.842566 34 H 2.221831 1.076975 4.395901 4.839491 5.454579 35 H 5.910732 5.385327 2.211358 1.082666 3.326599 36 H 5.390512 5.916232 2.211408 3.326636 1.082647 37 H 7.099236 6.660882 3.472975 2.159105 3.839491 38 H 6.664434 7.105234 3.473445 3.839707 2.159754 39 H 7.376043 7.377776 3.976976 3.419531 3.420056 40 H 8.926157 9.263755 4.820997 4.878084 3.683108 41 H 9.717705 9.718141 5.353046 4.656322 4.656281 42 H 9.263181 8.926590 4.821515 3.686634 4.877412 43 H 8.106158 7.870537 3.807480 3.275581 4.120122 44 H 7.870436 8.107428 3.807654 4.125124 3.268651 16 17 18 19 20 16 Fe 0.000000 17 C 2.050128 0.000000 18 C 2.049086 2.424176 0.000000 19 C 2.048220 1.416711 1.416789 0.000000 20 C 2.068709 4.028274 3.263295 3.623383 0.000000 21 C 2.077419 3.568029 3.566484 3.347650 1.416728 22 C 2.068654 3.268835 4.027969 3.626752 2.292985 23 C 2.067607 3.609808 4.052222 4.049510 2.294533 24 C 2.068025 4.055385 3.604172 4.048043 1.423960 25 H 4.874243 5.144772 4.033771 5.055886 5.982588 26 H 6.672493 7.083381 6.307581 7.264262 7.599787 27 H 7.399524 7.556417 7.556183 8.172022 8.553084 28 H 6.673709 6.308334 7.083970 7.264926 8.223540 29 H 4.875235 4.033967 5.144915 5.056012 6.743408 30 H 8.297163 7.343126 8.028988 8.129836 10.108803 31 H 9.142276 8.681667 8.681658 9.195984 10.638277 32 H 8.296830 8.025371 7.341367 8.126326 9.603548 33 H 6.706099 6.011845 5.450150 6.006769 8.264226 34 H 6.706872 5.448997 6.018079 6.010138 8.627790 35 H 2.852458 2.134809 3.841282 3.400895 4.756898 36 H 2.850761 3.840990 2.134620 3.400707 3.598040 37 H 2.773180 1.081545 3.399868 2.162523 4.580459 38 H 2.771628 3.399496 1.081513 2.162054 3.334424 39 H 2.821462 2.178416 2.179380 1.079338 4.010367 40 H 2.825032 4.693991 3.389847 3.995347 1.077265 41 H 2.833431 3.920400 3.920502 3.503817 2.227393 42 H 2.825631 3.397989 4.696584 4.002214 3.334386 43 H 2.815084 3.985665 4.724862 4.695584 3.335223 44 H 2.815136 4.727250 3.977668 4.692407 2.234514 21 22 23 24 25 21 C 0.000000 22 C 1.416738 0.000000 23 C 2.297381 1.423827 0.000000 24 C 2.297539 2.294665 1.412007 0.000000 25 H 6.783345 6.740463 5.910732 5.385327 0.000000 26 H 8.492851 8.219185 7.099236 6.660882 2.453989 27 H 9.204418 8.550783 7.376043 7.377776 4.293985 28 H 8.494651 7.600857 6.664434 7.105234 4.904156 29 H 6.785009 5.985415 5.390512 5.916232 4.206508 30 H 10.306987 9.603254 8.926157 9.263755 5.617096 31 H 11.172469 10.637918 9.717705 9.718141 5.198761 32 H 10.306835 10.108288 9.263181 8.926590 3.644208 33 H 8.725159 8.626630 8.106158 7.870537 3.055582 34 H 8.725770 8.264244 7.870436 8.107428 4.537713 35 H 4.500713 3.602399 3.306233 4.108059 4.880277 36 H 4.498204 4.752464 4.100038 3.297893 2.474347 37 H 3.802578 3.342759 3.973249 4.672097 6.173571 38 H 3.799559 4.578606 4.666777 3.964732 4.482400 39 H 3.516777 4.014232 4.720251 4.718598 6.016448 40 H 2.228263 3.334304 3.334759 2.233766 6.098713 41 H 1.077457 2.227242 3.338999 3.339225 7.516966 42 H 2.228485 1.077239 2.233433 3.334774 7.447394 43 H 3.338187 2.234741 1.076958 2.221320 5.956697 44 H 3.338187 3.335528 2.221831 1.076975 4.923274 26 27 28 29 30 26 H 0.000000 27 H 2.502780 0.000000 28 H 4.285222 2.503444 0.000000 29 H 4.903906 4.294612 2.454656 0.000000 30 H 5.323819 4.265852 3.115188 3.640713 0.000000 31 H 3.993791 3.333470 3.993325 5.198540 2.684018 32 H 3.127141 4.273852 5.325192 5.613995 4.342542 33 H 4.290705 5.460382 5.458330 4.528431 4.341646 34 H 5.463019 5.456890 4.279201 3.043956 2.690559 35 H 6.173571 6.016448 4.482400 2.474347 6.098713 36 H 4.481824 6.016000 6.173923 4.880277 7.449247 37 H 8.028261 8.287942 6.789511 4.481824 7.792365 38 H 6.789511 8.288201 8.029210 6.173923 8.908829 39 H 8.287942 9.244176 8.288201 6.016000 9.020389 40 H 7.792365 9.020389 8.908829 7.449247 10.661849 41 H 9.375471 10.160645 9.376076 7.517119 11.011671 42 H 8.904092 9.016482 7.791778 6.101392 9.737310 43 H 6.835686 6.769186 5.945671 4.930733 8.420088 44 H 5.941618 6.772789 6.844228 5.963540 9.084015 31 32 33 34 35 31 H 0.000000 32 H 2.684132 0.000000 33 H 4.346620 2.690679 0.000000 34 H 4.346642 4.341872 2.673881 0.000000 35 H 7.516966 7.447394 5.956697 4.923274 0.000000 36 H 7.517119 6.101392 4.930733 5.963540 4.206508 37 H 9.375471 8.904092 6.835686 5.941618 2.453989 38 H 9.376076 7.791778 5.945671 6.844228 4.904156 39 H 10.160645 9.016482 6.769186 6.772789 4.293985 40 H 11.011671 9.737310 8.420088 9.084015 5.617096 41 H 11.968570 11.011546 9.254215 9.254780 5.198761 42 H 11.011546 10.661648 9.083275 8.420477 3.644208 43 H 9.254215 9.083275 8.112985 7.660388 3.055582 44 H 9.254780 8.420477 7.660388 8.114298 4.537713 36 37 38 39 40 36 H 0.000000 37 H 4.903906 0.000000 38 H 2.454656 4.285222 0.000000 39 H 4.294612 2.502780 2.503444 0.000000 40 H 3.640713 5.323819 3.115188 4.265852 0.000000 41 H 5.198540 3.993791 3.993325 3.333470 2.684018 42 H 5.613995 3.127141 5.325192 4.273852 4.342542 43 H 4.528431 4.290705 5.458330 5.460382 4.341646 44 H 3.043956 5.463019 4.279201 5.456890 2.690559 41 42 43 44 41 H 0.000000 42 H 2.684132 0.000000 43 H 4.346620 2.690679 0.000000 44 H 4.346642 4.341872 2.673881 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.134804 -0.407341 0.013423 2 6 0 0.585066 -0.328985 0.009577 3 6 0 1.398847 -0.611809 1.194620 4 6 0 2.215524 -1.748527 1.262091 5 6 0 2.625114 -2.390397 0.067389 6 6 0 2.218126 -1.814010 -1.161199 7 6 0 1.401425 -0.675252 -1.156649 8 6 0 4.669649 0.339846 -1.155131 9 6 0 5.207010 -0.260300 0.010281 10 6 0 4.668169 0.408814 1.136817 11 6 0 3.804214 1.437344 0.664595 12 6 0 3.805304 1.395224 -0.746784 13 6 0 -0.585066 0.328985 -0.009577 14 6 0 -1.398847 0.611809 -1.194620 15 6 0 -1.401425 0.675252 1.156649 16 26 0 -3.134804 0.407341 -0.013423 17 6 0 -2.215524 1.748527 -1.262091 18 6 0 -2.218126 1.814010 1.161199 19 6 0 -2.625114 2.390397 -0.067389 20 6 0 -4.669649 -0.339846 1.155131 21 6 0 -5.207010 0.260300 -0.010281 22 6 0 -4.668169 -0.408814 -1.136817 23 6 0 -3.804214 -1.437344 -0.664595 24 6 0 -3.805304 -1.395224 0.746784 25 1 0 1.229818 -0.053791 2.106877 26 1 0 2.662282 -2.044048 2.201673 27 1 0 3.312600 -3.222115 0.091424 28 1 0 2.667498 -2.160304 -2.081969 29 1 0 1.234613 -0.167337 -2.098096 30 1 0 4.868545 0.042380 -2.171228 31 1 0 5.882305 -1.099480 0.036123 32 1 0 4.866360 0.174060 2.169316 33 1 0 3.222916 2.107704 1.274963 34 1 0 3.224666 2.026926 -1.397697 35 1 0 -1.229818 0.053791 -2.106877 36 1 0 -1.234613 0.167337 2.098096 37 1 0 -2.662282 2.044048 -2.201673 38 1 0 -2.667498 2.160304 2.081969 39 1 0 -3.312600 3.222115 -0.091424 40 1 0 -4.868545 -0.042380 2.171228 41 1 0 -5.882305 1.099480 -0.036123 42 1 0 -4.866360 -0.174060 -2.169316 43 1 0 -3.222916 -2.107704 -1.274963 44 1 0 -3.224666 -2.026926 1.397697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6614812 0.1107844 0.1063311 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2960.1081220298 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2960.0627382860 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67436 LenP2D= 142184. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.34D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 0.000060 -0.000034 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(RwB97XD) = -3377.89439412 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67436 LenP2D= 142184. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.000225400 0.000915586 -0.000276371 2 6 -0.000026345 0.000021326 -0.000002870 3 6 -0.000056696 -0.000192875 -0.000035322 4 6 -0.000123062 -0.000024712 0.000107216 5 6 0.000110975 -0.000095540 0.000065249 6 6 -0.000014284 -0.000144062 0.000061232 7 6 -0.000039127 -0.000211877 -0.000010533 8 6 -0.000139929 -0.000098921 -0.000033931 9 6 -0.000049715 -0.000132723 0.000041212 10 6 -0.000058729 -0.000167104 0.000120180 11 6 -0.000036851 -0.000051269 0.000075548 12 6 0.000127069 -0.000202587 -0.000024766 13 6 0.000026345 -0.000021326 0.000002870 14 6 0.000056696 0.000192875 0.000035322 15 6 0.000039127 0.000211877 0.000010533 16 26 -0.000225400 -0.000915586 0.000276371 17 6 0.000123062 0.000024712 -0.000107216 18 6 0.000014284 0.000144062 -0.000061232 19 6 -0.000110975 0.000095540 -0.000065249 20 6 0.000139929 0.000098921 0.000033931 21 6 0.000049715 0.000132723 -0.000041212 22 6 0.000058729 0.000167104 -0.000120180 23 6 0.000036851 0.000051269 -0.000075548 24 6 -0.000127069 0.000202587 0.000024766 25 1 -0.000008872 0.000031423 -0.000032506 26 1 0.000062514 0.000018938 -0.000042355 27 1 -0.000037894 -0.000008737 -0.000086122 28 1 -0.000003523 0.000078857 -0.000028973 29 1 -0.000030384 0.000051350 0.000034302 30 1 0.000027894 0.000060064 -0.000002462 31 1 0.000012834 0.000011992 -0.000019122 32 1 0.000021964 0.000000375 -0.000005808 33 1 0.000008763 -0.000001730 0.000002004 34 1 0.000000813 0.000037405 0.000078807 35 1 0.000008872 -0.000031423 0.000032506 36 1 0.000030384 -0.000051350 -0.000034302 37 1 -0.000062514 -0.000018938 0.000042355 38 1 0.000003523 -0.000078857 0.000028973 39 1 0.000037894 0.000008737 0.000086122 40 1 -0.000027894 -0.000060064 0.000002462 41 1 -0.000012834 -0.000011992 0.000019122 42 1 -0.000021964 -0.000000375 0.000005808 43 1 -0.000008763 0.000001730 -0.000002004 44 1 -0.000000813 -0.000037405 -0.000078807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915586 RMS 0.000142505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087043 RMS 0.000019822 Search for a local minimum. Step number 22 out of a maximum of 264 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 22 DE= -5.57D-06 DEPred=-1.36D-06 R= 4.10D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 4.8665D+00 1.3151D-01 Trust test= 4.10D+00 RLast= 4.38D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00052 0.00230 0.00368 0.00409 0.00684 Eigenvalues --- 0.01292 0.01607 0.02020 0.02262 0.02319 Eigenvalues --- 0.02508 0.02613 0.02773 0.02884 0.03233 Eigenvalues --- 0.03239 0.03280 0.03293 0.03450 0.03501 Eigenvalues --- 0.03547 0.03601 0.03610 0.03684 0.03774 Eigenvalues --- 0.03818 0.03836 0.03881 0.03898 0.03920 Eigenvalues --- 0.03949 0.03964 0.03986 0.03991 0.04150 Eigenvalues --- 0.04153 0.04202 0.04242 0.04359 0.04369 Eigenvalues --- 0.04491 0.04505 0.04651 0.04664 0.04688 Eigenvalues --- 0.04715 0.04782 0.04842 0.04876 0.05060 Eigenvalues --- 0.05183 0.05247 0.05279 0.05584 0.05699 Eigenvalues --- 0.05844 0.05995 0.06386 0.06845 0.07061 Eigenvalues --- 0.09680 0.09812 0.10130 0.10368 0.10995 Eigenvalues --- 0.11119 0.11766 0.12299 0.12410 0.13436 Eigenvalues --- 0.13536 0.13700 0.14125 0.14957 0.15129 Eigenvalues --- 0.15574 0.16078 0.16238 0.16374 0.17646 Eigenvalues --- 0.18438 0.22751 0.23858 0.23910 0.23915 Eigenvalues --- 0.24428 0.24770 0.25519 0.25925 0.26882 Eigenvalues --- 0.27792 0.28041 0.29528 0.30037 0.32235 Eigenvalues --- 0.32302 0.33281 0.33565 0.36779 0.37195 Eigenvalues --- 0.37217 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37235 0.37242 0.37260 0.37902 0.41573 Eigenvalues --- 0.43640 0.44115 0.47153 0.47580 0.50797 Eigenvalues --- 0.64407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.84638682D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.28354 -6.43756 0.95981 2.67739 -1.48318 Iteration 1 RMS(Cart)= 0.00723816 RMS(Int)= 0.00010224 Iteration 2 RMS(Cart)= 0.00003657 RMS(Int)= 0.00009404 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009404 ClnCor: largest displacement from symmetrization is 5.10D-06 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98664 0.00004 0.00024 0.00035 0.00075 3.98739 R2 3.87418 0.00004 0.00030 -0.00007 0.00025 3.87443 R3 3.87058 0.00004 0.00113 -0.00054 0.00050 3.87108 R4 3.87221 0.00005 0.00115 -0.00028 0.00082 3.87303 R5 3.98434 0.00005 0.00181 -0.00007 0.00191 3.98626 R6 3.90929 -0.00005 -0.00029 -0.00038 -0.00073 3.90857 R7 3.92575 -0.00003 0.00016 -0.00058 -0.00066 3.92509 R8 3.90919 -0.00002 0.00046 -0.00025 0.00009 3.90928 R9 3.90721 -0.00005 0.00076 -0.00007 0.00066 3.90787 R10 3.90800 -0.00009 0.00036 -0.00022 0.00010 3.90810 R11 2.76866 0.00002 -0.00002 -0.00012 -0.00035 2.76831 R12 2.76858 0.00002 0.00021 -0.00023 -0.00026 2.76832 R13 2.53709 -0.00001 -0.00007 -0.00002 -0.00009 2.53700 R14 2.64808 -0.00002 0.00008 -0.00018 -0.00006 2.64802 R15 2.04594 0.00000 0.00009 -0.00007 0.00002 2.04596 R16 2.67720 0.00005 0.00029 -0.00009 0.00020 2.67739 R17 2.04382 -0.00001 -0.00004 0.00001 -0.00004 2.04379 R18 2.67734 0.00001 -0.00025 0.00007 -0.00010 2.67724 R19 2.03965 -0.00002 -0.00005 -0.00001 -0.00005 2.03960 R20 2.64817 0.00000 -0.00009 -0.00004 -0.00007 2.64810 R21 2.04376 -0.00001 -0.00001 0.00001 -0.00001 2.04376 R22 2.04591 -0.00001 0.00007 -0.00006 0.00001 2.04592 R23 2.67723 -0.00001 -0.00020 0.00011 0.00021 2.67744 R24 2.69089 -0.00005 -0.00009 0.00000 -0.00010 2.69079 R25 2.03574 0.00000 -0.00007 0.00008 0.00001 2.03575 R26 2.67725 -0.00003 0.00001 0.00019 0.00047 2.67772 R27 2.03610 -0.00001 0.00004 -0.00006 -0.00001 2.03608 R28 2.69064 0.00001 -0.00029 0.00001 -0.00022 2.69043 R29 2.03569 -0.00001 -0.00008 0.00005 -0.00003 2.03566 R30 2.66831 0.00001 -0.00008 0.00010 0.00010 2.66841 R31 2.03516 0.00000 0.00003 -0.00002 0.00001 2.03516 R32 2.03519 -0.00002 0.00002 -0.00006 -0.00004 2.03515 R33 2.76866 0.00002 -0.00002 -0.00012 -0.00035 2.76831 R34 2.76858 0.00002 0.00021 -0.00023 -0.00026 2.76832 R35 3.98664 0.00004 0.00024 0.00035 0.00075 3.98739 R36 2.64808 -0.00002 0.00008 -0.00018 -0.00006 2.64802 R37 2.04594 0.00000 0.00009 -0.00007 0.00002 2.04596 R38 3.98434 0.00005 0.00181 -0.00007 0.00191 3.98626 R39 2.64817 0.00000 -0.00009 -0.00004 -0.00007 2.64810 R40 2.04591 -0.00001 0.00007 -0.00006 0.00001 2.04592 R41 3.87418 0.00004 0.00030 -0.00007 0.00025 3.87443 R42 3.87221 0.00005 0.00115 -0.00028 0.00082 3.87303 R43 3.87058 0.00004 0.00113 -0.00054 0.00050 3.87108 R44 3.90929 -0.00005 -0.00029 -0.00038 -0.00073 3.90857 R45 3.92575 -0.00003 0.00016 -0.00058 -0.00066 3.92509 R46 3.90919 -0.00002 0.00046 -0.00025 0.00009 3.90928 R47 3.90721 -0.00005 0.00076 -0.00007 0.00066 3.90787 R48 3.90800 -0.00009 0.00036 -0.00022 0.00010 3.90810 R49 2.67720 0.00005 0.00029 -0.00009 0.00020 2.67739 R50 2.04382 -0.00001 -0.00004 0.00001 -0.00004 2.04379 R51 2.67734 0.00001 -0.00025 0.00007 -0.00010 2.67724 R52 2.04376 -0.00001 -0.00001 0.00001 -0.00001 2.04376 R53 2.03965 -0.00002 -0.00005 -0.00001 -0.00005 2.03960 R54 2.67723 -0.00001 -0.00020 0.00011 0.00021 2.67744 R55 2.69089 -0.00005 -0.00009 0.00000 -0.00010 2.69079 R56 2.03574 0.00000 -0.00007 0.00008 0.00001 2.03575 R57 2.67725 -0.00003 0.00001 0.00019 0.00047 2.67772 R58 2.03610 -0.00001 0.00004 -0.00006 -0.00001 2.03608 R59 2.69064 0.00001 -0.00029 0.00001 -0.00022 2.69043 R60 2.03569 -0.00001 -0.00008 0.00005 -0.00003 2.03566 R61 2.66831 0.00001 -0.00008 0.00010 0.00010 2.66841 R62 2.03516 0.00000 0.00003 -0.00002 0.00001 2.03516 R63 2.03519 -0.00002 0.00002 -0.00006 -0.00004 2.03515 A1 1.25207 -0.00001 -0.00012 -0.00005 -0.00022 1.25185 A2 1.45686 -0.00002 -0.00048 0.00001 -0.00061 1.45624 A3 1.18306 -0.00001 -0.00051 0.00000 -0.00074 1.18233 A4 2.86428 0.00002 -0.00360 -0.00004 -0.00376 2.86051 A5 2.54724 0.00001 0.00522 0.00026 0.00565 2.55289 A6 1.92210 0.00001 0.00367 0.00014 0.00394 1.92604 A7 1.74827 0.00001 -0.00001 0.00004 0.00018 1.74846 A8 2.16168 0.00002 -0.00353 -0.00008 -0.00357 2.15811 A9 1.26553 0.00000 -0.00042 0.00011 -0.00031 1.26522 A10 1.45679 -0.00001 -0.00062 0.00005 -0.00064 1.45614 A11 2.72141 0.00000 0.00410 0.00015 0.00435 2.72576 A12 2.08806 -0.00001 0.00188 -0.00013 0.00182 2.08988 A13 1.83353 -0.00002 -0.00205 -0.00043 -0.00246 1.83106 A14 2.13769 -0.00002 -0.00485 -0.00050 -0.00534 2.13236 A15 1.25246 -0.00002 -0.00053 0.00008 -0.00044 1.25202 A16 2.15221 -0.00001 0.00298 0.00004 0.00301 2.15522 A17 1.89314 -0.00002 -0.00240 -0.00049 -0.00289 1.89025 A18 2.15571 -0.00003 -0.00657 -0.00076 -0.00736 2.14835 A19 2.78208 -0.00002 -0.00757 -0.00074 -0.00834 2.77374 A20 2.77701 0.00000 0.00633 0.00049 0.00681 2.78382 A21 1.82973 0.00000 0.00079 -0.00012 0.00062 1.83036 A22 2.08743 -0.00001 -0.00518 -0.00057 -0.00576 2.08168 A23 2.72320 -0.00003 -0.00794 -0.00069 -0.00861 2.71459 A24 2.78717 0.00003 0.00845 0.00071 0.00917 2.79634 A25 2.13257 0.00001 0.00637 0.00047 0.00688 2.13945 A26 1.92024 0.00001 -0.00186 -0.00015 -0.00204 1.91820 A27 2.54671 0.00000 -0.00521 -0.00035 -0.00554 2.54116 A28 2.86099 0.00004 0.00824 0.00072 0.00886 2.86985 A29 2.15833 0.00003 0.00817 0.00068 0.00889 2.16723 A30 1.74498 0.00003 0.00427 0.00041 0.00480 1.74978 A31 1.17484 0.00001 -0.00008 0.00022 0.00035 1.17519 A32 1.17607 0.00002 -0.00025 0.00015 0.00002 1.17610 A33 1.17492 0.00001 -0.00030 0.00013 -0.00009 1.17482 A34 1.17487 0.00000 -0.00009 0.00011 0.00006 1.17493 A35 1.17603 0.00001 -0.00010 0.00011 0.00007 1.17611 A36 1.86370 -0.00001 -0.00042 0.00026 -0.00028 1.86342 A37 2.20216 0.00001 0.00031 -0.00019 0.00018 2.20234 A38 2.20200 0.00000 0.00014 -0.00008 0.00012 2.20212 A39 1.55627 0.00001 0.00063 -0.00013 0.00066 1.55693 A40 2.15351 -0.00002 -0.00046 0.00006 -0.00046 2.15305 A41 2.11676 0.00002 0.00029 -0.00016 0.00037 2.11714 A42 2.08900 0.00000 -0.00024 0.00006 -0.00026 2.08874 A43 2.05840 -0.00001 -0.00008 0.00013 -0.00011 2.05829 A44 2.12076 -0.00004 -0.00086 -0.00021 -0.00112 2.11964 A45 2.08911 -0.00001 0.00006 -0.00001 -0.00007 2.08904 A46 2.09927 0.00002 -0.00010 0.00008 0.00016 2.09943 A47 2.08218 -0.00001 -0.00004 -0.00010 -0.00020 2.08197 A48 2.19957 -0.00001 -0.00055 -0.00011 -0.00073 2.19883 A49 2.05319 -0.00001 -0.00035 0.00011 -0.00030 2.05289 A50 2.11122 0.00001 0.00020 0.00002 0.00030 2.11152 A51 2.11271 -0.00001 0.00009 -0.00012 -0.00004 2.11266 A52 2.11996 -0.00002 -0.00046 -0.00017 -0.00071 2.11925 A53 2.08885 0.00000 0.00025 -0.00009 0.00014 2.08899 A54 2.08135 0.00000 0.00102 -0.00022 0.00078 2.08212 A55 2.10031 0.00000 -0.00127 0.00028 -0.00095 2.09936 A56 1.55711 0.00000 0.00002 0.00004 0.00022 1.55733 A57 2.15272 -0.00001 0.00007 -0.00003 0.00000 2.15272 A58 2.11693 0.00001 0.00038 -0.00019 0.00031 2.11724 A59 2.08917 -0.00001 -0.00072 0.00021 -0.00057 2.08860 A60 2.05805 0.00000 0.00040 -0.00004 0.00031 2.05836 A61 2.17736 0.00002 -0.00001 0.00000 0.00006 2.17742 A62 1.88420 -0.00001 0.00015 -0.00011 -0.00014 1.88406 A63 2.20049 -0.00001 -0.00004 0.00006 0.00016 2.20066 A64 2.19841 0.00001 -0.00010 0.00005 -0.00002 2.19839 A65 2.17732 0.00002 -0.00022 -0.00006 -0.00029 2.17702 A66 1.88575 0.00001 -0.00001 0.00008 0.00015 1.88590 A67 2.19862 0.00000 -0.00005 -0.00008 -0.00017 2.19845 A68 2.19833 -0.00002 0.00005 0.00000 0.00001 2.19834 A69 2.17839 0.00003 0.00106 -0.00016 0.00094 2.17934 A70 1.88413 0.00000 -0.00015 -0.00007 -0.00032 1.88381 A71 2.20091 0.00001 -0.00012 0.00010 0.00008 2.20100 A72 2.19807 0.00000 0.00029 -0.00004 0.00025 2.19832 A73 2.16408 0.00001 0.00008 0.00002 0.00017 2.16425 A74 1.88546 -0.00002 0.00027 0.00000 0.00028 1.88574 A75 2.20086 0.00000 0.00026 -0.00014 0.00005 2.20091 A76 2.19627 0.00002 -0.00054 0.00014 -0.00035 2.19593 A77 2.16353 0.00000 0.00102 -0.00005 0.00102 2.16455 A78 1.88517 0.00002 -0.00026 0.00010 0.00002 1.88519 A79 2.20020 -0.00001 0.00066 -0.00007 0.00046 2.20066 A80 2.19717 -0.00001 -0.00035 -0.00004 -0.00044 2.19673 A81 2.20216 0.00001 0.00031 -0.00019 0.00018 2.20234 A82 2.20200 0.00000 0.00014 -0.00008 0.00012 2.20212 A83 1.86370 -0.00001 -0.00042 0.00026 -0.00028 1.86342 A84 1.55627 0.00001 0.00063 -0.00013 0.00066 1.55693 A85 2.11676 0.00002 0.00029 -0.00016 0.00037 2.11714 A86 2.08900 0.00000 -0.00024 0.00006 -0.00026 2.08874 A87 2.15351 -0.00002 -0.00046 0.00006 -0.00046 2.15305 A88 2.05840 -0.00001 -0.00008 0.00012 -0.00011 2.05829 A89 1.55711 0.00000 0.00002 0.00004 0.00022 1.55733 A90 2.11693 0.00001 0.00038 -0.00019 0.00031 2.11724 A91 2.08917 -0.00001 -0.00072 0.00021 -0.00057 2.08860 A92 2.15272 -0.00001 0.00007 -0.00003 0.00000 2.15272 A93 2.05805 0.00000 0.00040 -0.00004 0.00031 2.05836 A94 1.18306 -0.00001 -0.00051 0.00000 -0.00074 1.18233 A95 1.45686 -0.00002 -0.00048 0.00001 -0.00061 1.45624 A96 1.25207 -0.00001 -0.00012 -0.00005 -0.00022 1.25185 A97 2.86428 0.00002 -0.00360 -0.00004 -0.00376 2.86051 A98 2.54724 0.00001 0.00522 0.00026 0.00565 2.55289 A99 1.92210 0.00001 0.00367 0.00014 0.00394 1.92604 A100 1.74827 0.00001 -0.00001 0.00004 0.00018 1.74846 A101 2.16168 0.00002 -0.00353 -0.00008 -0.00357 2.15811 A102 1.45679 -0.00001 -0.00062 0.00005 -0.00064 1.45614 A103 1.25246 -0.00002 -0.00053 0.00008 -0.00044 1.25202 A104 1.92024 0.00001 -0.00186 -0.00015 -0.00204 1.91820 A105 2.54671 0.00000 -0.00521 -0.00035 -0.00554 2.54116 A106 2.86099 0.00004 0.00824 0.00072 0.00886 2.86985 A107 2.15833 0.00003 0.00817 0.00068 0.00889 2.16723 A108 1.74498 0.00003 0.00427 0.00041 0.00480 1.74978 A109 1.26553 0.00000 -0.00042 0.00011 -0.00031 1.26522 A110 2.72141 0.00000 0.00410 0.00015 0.00435 2.72576 A111 2.08806 -0.00001 0.00188 -0.00013 0.00182 2.08988 A112 1.83353 -0.00002 -0.00205 -0.00043 -0.00246 1.83106 A113 2.13769 -0.00002 -0.00485 -0.00050 -0.00534 2.13236 A114 1.82973 0.00000 0.00079 -0.00012 0.00062 1.83036 A115 2.08743 -0.00001 -0.00518 -0.00057 -0.00576 2.08168 A116 2.72320 -0.00003 -0.00794 -0.00069 -0.00861 2.71459 A117 2.78717 0.00003 0.00845 0.00071 0.00917 2.79634 A118 2.13257 0.00001 0.00637 0.00047 0.00688 2.13945 A119 2.15221 -0.00001 0.00298 0.00004 0.00301 2.15522 A120 1.89314 -0.00002 -0.00240 -0.00049 -0.00289 1.89025 A121 2.15571 -0.00003 -0.00657 -0.00076 -0.00736 2.14835 A122 2.78208 -0.00002 -0.00757 -0.00074 -0.00834 2.77374 A123 2.77701 0.00000 0.00633 0.00049 0.00681 2.78382 A124 1.17484 0.00001 -0.00008 0.00022 0.00035 1.17519 A125 1.17607 0.00002 -0.00025 0.00015 0.00002 1.17610 A126 1.17492 0.00001 -0.00030 0.00013 -0.00009 1.17482 A127 1.17487 0.00000 -0.00009 0.00011 0.00006 1.17493 A128 1.17603 0.00001 -0.00010 0.00011 0.00007 1.17611 A129 2.08911 -0.00001 0.00006 -0.00001 -0.00007 2.08904 A130 2.09927 0.00002 -0.00010 0.00008 0.00016 2.09943 A131 2.12076 -0.00004 -0.00086 -0.00021 -0.00112 2.11964 A132 2.08218 -0.00001 -0.00004 -0.00010 -0.00020 2.08197 A133 2.08885 0.00000 0.00025 -0.00009 0.00014 2.08899 A134 2.10031 0.00000 -0.00127 0.00028 -0.00095 2.09936 A135 2.11996 -0.00002 -0.00046 -0.00017 -0.00071 2.11925 A136 2.08135 0.00000 0.00102 -0.00022 0.00078 2.08212 A137 2.19957 -0.00001 -0.00055 -0.00011 -0.00073 2.19883 A138 2.05319 -0.00001 -0.00035 0.00011 -0.00030 2.05289 A139 2.11122 0.00001 0.00020 0.00002 0.00030 2.11152 A140 2.11271 -0.00001 0.00009 -0.00012 -0.00004 2.11266 A141 2.17736 0.00002 -0.00001 0.00000 0.00006 2.17742 A142 1.88420 -0.00001 0.00015 -0.00011 -0.00014 1.88406 A143 2.20049 -0.00001 -0.00004 0.00006 0.00016 2.20066 A144 2.19841 0.00001 -0.00010 0.00005 -0.00002 2.19839 A145 2.17732 0.00002 -0.00022 -0.00006 -0.00029 2.17702 A146 1.88575 0.00001 -0.00001 0.00008 0.00015 1.88590 A147 2.19862 0.00000 -0.00005 -0.00008 -0.00017 2.19845 A148 2.19833 -0.00002 0.00005 0.00000 0.00001 2.19834 A149 2.17839 0.00003 0.00106 -0.00016 0.00094 2.17934 A150 1.88413 0.00000 -0.00015 -0.00007 -0.00032 1.88381 A151 2.20091 0.00001 -0.00012 0.00010 0.00008 2.20100 A152 2.19807 0.00000 0.00029 -0.00004 0.00025 2.19832 A153 2.16408 0.00001 0.00008 0.00002 0.00017 2.16425 A154 1.88546 -0.00002 0.00027 0.00000 0.00028 1.88574 A155 2.20086 0.00000 0.00026 -0.00014 0.00005 2.20091 A156 2.19627 0.00002 -0.00054 0.00014 -0.00035 2.19593 A157 2.16353 0.00000 0.00102 -0.00005 0.00102 2.16455 A158 1.88517 0.00002 -0.00026 0.00010 0.00002 1.88519 A159 2.20020 -0.00001 0.00066 -0.00007 0.00046 2.20066 A160 2.19717 -0.00001 -0.00035 -0.00004 -0.00044 2.19673 A161 3.39810 0.00001 0.00595 0.00058 0.00657 3.40466 A162 3.20177 0.00001 0.00366 0.00045 0.00416 3.20592 A163 2.87844 0.00001 -0.00253 -0.00001 -0.00256 2.87588 A164 3.48971 0.00000 0.00526 0.00036 0.00565 3.49536 D1 -1.63977 0.00000 0.00007 0.00012 0.00009 -1.63967 D2 2.44934 0.00001 0.00008 0.00012 0.00010 2.44944 D3 -0.94575 0.00000 -0.00008 0.00021 0.00011 -0.94564 D4 -3.13983 0.00000 -0.00007 0.00021 0.00012 -3.13971 D5 -0.29206 -0.00001 -0.00035 0.00023 -0.00014 -0.29220 D6 -2.48614 -0.00001 -0.00034 0.00023 -0.00013 -2.48627 D7 1.19472 -0.00003 -0.00768 -0.00032 -0.00760 1.18712 D8 -0.99936 -0.00003 -0.00767 -0.00032 -0.00759 -1.00695 D9 2.96491 0.00004 0.00557 0.00111 0.00662 2.97153 D10 0.77083 0.00005 0.00558 0.00111 0.00663 0.77745 D11 2.55100 0.00003 0.00782 0.00098 0.00876 2.55975 D12 0.35692 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-3.11851 -0.00001 -0.00119 0.00032 -0.00081 -3.11932 D265 3.12063 0.00002 0.00009 -0.00005 0.00005 3.12068 D266 -0.00863 0.00000 -0.00146 0.00028 -0.00119 -0.00982 D267 -0.00637 0.00000 -0.00038 0.00001 -0.00038 -0.00675 D268 -3.11239 -0.00001 -0.00020 0.00017 -0.00004 -3.11243 D269 3.12291 0.00001 0.00117 -0.00031 0.00086 3.12377 D270 0.01690 0.00000 0.00134 -0.00015 0.00120 0.01809 D271 -0.00043 0.00000 0.00024 -0.00001 0.00018 -0.00025 D272 -3.10509 -0.00002 -0.00118 0.00019 -0.00097 -3.10606 D273 3.10570 0.00001 0.00009 -0.00018 -0.00015 3.10556 D274 0.00104 -0.00001 -0.00133 0.00002 -0.00130 -0.00025 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.035304 0.001800 NO RMS Displacement 0.007238 0.001200 NO Predicted change in Energy=-5.694691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136132 -0.404725 0.015581 2 6 0 0.585307 -0.328467 0.010875 3 6 0 1.399317 -0.606178 1.196740 4 6 0 2.216978 -1.741863 1.268894 5 6 0 2.627371 -2.388086 0.076695 6 6 0 2.219921 -1.816565 -1.153950 7 6 0 1.401982 -0.678733 -1.153762 8 6 0 4.665342 0.345462 -1.157747 9 6 0 5.208308 -0.263004 0.000872 10 6 0 4.678113 0.400779 1.134952 11 6 0 3.814519 1.434519 0.673925 12 6 0 3.806653 1.400796 -0.737710 13 6 0 -0.585307 0.328467 -0.010875 14 6 0 -1.399317 0.606178 -1.196740 15 6 0 -1.401982 0.678733 1.153762 16 26 0 -3.136132 0.404725 -0.015581 17 6 0 -2.216978 1.741863 -1.268894 18 6 0 -2.219921 1.816565 1.153950 19 6 0 -2.627371 2.388086 -0.076695 20 6 0 -4.665342 -0.345462 1.157747 21 6 0 -5.208308 0.263004 -0.000872 22 6 0 -4.678113 -0.400779 -1.134952 23 6 0 -3.814519 -1.434519 -0.673925 24 6 0 -3.806653 -1.400796 0.737710 25 1 0 1.229773 -0.044690 2.106779 26 1 0 2.664452 -2.032973 2.209490 27 1 0 3.315866 -3.218841 0.103747 28 1 0 2.669548 -2.164889 -2.073825 29 1 0 1.234467 -0.174346 -2.096985 30 1 0 4.857202 0.053697 -2.176851 31 1 0 5.881307 -1.104250 0.017441 32 1 0 4.882592 0.159797 2.164771 33 1 0 3.238740 2.102957 1.291596 34 1 0 3.224353 2.038881 -1.380833 35 1 0 -1.229773 0.044690 -2.106779 36 1 0 -1.234467 0.174346 2.096985 37 1 0 -2.664452 2.032973 -2.209490 38 1 0 -2.669548 2.164889 2.073825 39 1 0 -3.315866 3.218841 -0.103747 40 1 0 -4.857202 -0.053697 2.176851 41 1 0 -5.881307 1.104250 -0.017441 42 1 0 -4.882592 -0.159797 -2.164771 43 1 0 -3.238740 -2.102957 -1.291596 44 1 0 -3.224353 -2.038881 1.380833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.551968 0.000000 3 C 2.110035 1.464927 0.000000 4 C 2.050263 2.498530 1.401270 0.000000 5 C 2.048486 2.901101 2.436764 1.416815 0.000000 6 C 2.049521 2.498643 2.768424 2.423997 1.416735 7 C 2.109436 1.464931 2.351623 2.768344 2.436697 8 C 2.068324 4.297271 4.137167 4.029889 3.626218 9 C 2.077069 4.623475 4.007029 3.569728 3.344093 10 C 2.068704 4.306554 3.430493 3.265891 3.619837 11 C 2.067956 3.738390 3.204837 3.604931 4.047012 12 C 2.068079 3.731996 3.683111 4.053373 4.050875 13 C 3.793070 1.342525 2.504122 3.711722 4.208162 14 C 4.802285 2.504122 3.876971 4.966914 5.177013 15 C 4.802480 2.503989 3.082226 4.355389 5.176981 16 Fe 6.324355 3.793070 4.802285 5.908765 6.405175 17 C 5.908765 3.711722 4.966914 6.183582 6.506520 18 C 5.909087 3.711750 4.355502 5.688734 6.506597 19 C 6.405175 4.208162 5.177013 6.506520 7.102652 20 C 7.884862 5.374470 6.070386 7.023434 7.650141 21 C 8.371129 5.823741 6.771296 7.795298 8.272373 22 C 7.898491 5.387183 6.512613 7.424235 7.667305 23 C 7.060272 4.588112 5.600859 6.344128 6.555201 24 C 7.050950 4.579028 5.286232 6.056618 6.542809 25 H 2.852532 2.211036 1.082674 2.134718 3.400886 26 H 2.772528 3.473053 2.159161 1.081526 2.162475 27 H 2.821228 3.977290 3.419620 2.178666 1.079310 28 H 2.771551 3.473109 3.839227 3.399638 2.162482 29 H 2.851725 2.210936 3.326001 3.840779 3.400840 30 H 2.824711 4.814694 4.875810 4.697657 4.001614 31 H 2.832901 5.352523 4.661230 3.924283 3.498550 32 H 2.826275 4.831597 3.695539 3.394762 3.992217 33 H 2.815531 3.820049 3.275956 3.978336 4.692465 34 H 2.815842 3.808641 4.119585 4.725451 4.698810 35 H 4.875193 2.813933 4.271883 5.144612 5.056038 36 H 4.875418 2.813584 2.890757 4.033617 5.055831 37 H 6.673836 4.589919 5.922984 7.083566 7.264695 38 H 6.674219 4.589844 5.000375 6.307834 7.264672 39 H 7.400861 5.274057 6.209266 7.556791 8.172652 40 H 8.287804 5.864116 6.356876 7.329278 8.116579 41 H 9.142883 6.623487 7.576760 8.679703 9.197982 42 H 8.313474 5.887258 7.138725 8.043438 8.147944 43 H 6.725451 4.412322 5.472087 6.037496 6.030322 44 H 6.707469 4.394976 4.844053 5.450581 6.005447 6 7 8 9 10 6 C 0.000000 7 C 1.401316 0.000000 8 C 3.264117 3.420309 0.000000 9 C 3.560564 3.999266 1.416841 0.000000 10 C 4.024723 4.139637 2.293402 1.416988 0.000000 11 C 4.056281 3.691423 2.294551 2.297223 1.423713 12 C 3.611424 3.206241 1.423905 2.297470 2.294850 13 C 3.711750 2.503989 5.374470 5.823741 5.387183 14 C 4.355502 3.082226 6.070386 6.771296 6.512613 15 C 4.966913 3.876802 6.501274 6.775836 6.086474 16 Fe 5.909087 4.802480 7.884862 8.371129 7.898491 17 C 5.688734 4.355389 7.023434 7.795298 7.424235 18 C 6.183707 4.966913 7.410461 7.799538 7.041852 19 C 6.506597 5.176981 7.650141 8.272373 7.667305 20 C 7.410461 6.501274 9.638494 9.941536 9.373236 21 C 7.799538 6.775836 9.941536 10.429889 9.952406 22 C 7.041852 6.086474 9.373236 9.952406 9.660948 23 C 6.065546 5.292762 8.678160 9.123552 8.874973 24 C 6.330153 5.588284 8.855331 9.116306 8.683014 25 H 3.840871 3.326078 4.755258 4.506800 3.610254 26 H 3.399584 3.839175 4.582445 3.805521 3.336556 27 H 2.179283 3.420004 4.014562 3.511252 4.002593 28 H 1.081510 2.159144 3.335305 3.790361 4.573099 29 H 2.134788 1.082653 3.594895 4.494471 4.757613 30 H 3.391085 3.677188 1.077270 2.228464 3.334753 31 H 3.909642 4.649423 2.227398 1.077449 2.227470 32 H 4.691453 4.881644 3.334785 2.228747 1.077224 33 H 4.730892 4.134157 3.335156 3.338104 2.234668 34 H 3.990591 3.279942 2.234700 3.338242 3.335562 35 H 4.033924 2.890971 5.978588 6.781280 6.748239 36 H 5.144425 4.271530 6.740202 6.789280 5.994613 37 H 6.307948 5.000380 7.594718 8.493384 8.231805 38 H 7.083602 5.922910 8.219123 8.500142 7.614571 39 H 7.556664 6.209001 8.547918 9.208460 8.566186 40 H 8.017956 7.117656 10.097412 10.300155 9.602829 41 H 8.686352 7.583967 10.635219 11.173598 10.645386 42 H 7.362903 6.386494 9.614179 10.321188 10.129635 43 H 5.467902 4.856306 8.275699 8.741197 8.650630 44 H 6.009548 5.447674 8.624197 8.727417 8.274138 11 12 13 14 15 11 C 0.000000 12 C 1.412060 0.000000 13 C 4.588112 4.579028 0.000000 14 C 5.600859 5.286232 1.464927 0.000000 15 C 5.292762 5.588284 1.464931 2.351623 0.000000 16 Fe 7.060272 7.050950 2.551968 2.110035 2.109436 17 C 6.344128 6.056618 2.498530 1.401270 2.768344 18 C 6.065546 6.330153 2.498643 2.768424 1.401316 19 C 6.555201 6.542809 2.901101 2.436764 2.436697 20 C 8.678160 8.855331 4.297271 4.137167 3.420309 21 C 9.123552 9.116306 4.623475 4.007029 3.999266 22 C 8.874973 8.683014 4.306554 3.430493 4.139637 23 C 8.261373 8.131749 3.738390 3.204837 3.691423 24 C 8.131749 8.245497 3.731996 3.683111 3.206241 25 H 3.304851 4.101324 2.813933 4.271883 2.890971 26 H 3.962841 4.667053 4.589919 5.922984 5.000380 27 H 4.714606 4.721225 5.274057 6.209266 6.209001 28 H 4.670849 3.973955 4.589844 5.000375 5.922910 29 H 4.113764 3.308299 2.813584 2.890757 4.271530 30 H 3.334784 2.233709 5.864116 6.356876 7.117656 31 H 3.338852 3.339116 6.623487 7.576760 7.583967 32 H 2.233454 3.334984 5.887258 7.138725 6.386494 33 H 1.076963 2.221180 4.412322 5.472087 4.856306 34 H 2.221617 1.076956 4.394976 4.844053 5.447674 35 H 5.925270 5.392492 2.211036 1.082674 3.326078 36 H 5.394942 5.912070 2.210936 3.326001 1.082653 37 H 7.116832 6.666408 3.473053 2.159161 3.839175 38 H 6.673551 7.101391 3.473109 3.839227 2.159144 39 H 7.391276 7.378176 3.977290 3.419620 3.420004 40 H 8.925935 9.255950 4.814694 4.875810 3.677188 41 H 9.726053 9.719224 5.352523 4.661230 4.649423 42 H 9.286538 8.942871 4.831597 3.695539 4.881644 43 H 8.131757 7.888006 3.820049 3.275956 4.134157 44 H 7.880986 8.108924 3.808641 4.119585 3.279942 16 17 18 19 20 16 Fe 0.000000 17 C 2.050263 0.000000 18 C 2.049521 2.423997 0.000000 19 C 2.048486 1.416815 1.416735 0.000000 20 C 2.068324 4.029889 3.264117 3.626218 0.000000 21 C 2.077069 3.569728 3.560564 3.344093 1.416841 22 C 2.068704 3.265891 4.024723 3.619837 2.293402 23 C 2.067956 3.604931 4.056281 4.047012 2.294551 24 C 2.068079 4.053373 3.611424 4.050875 1.423905 25 H 4.875193 5.144612 4.033924 5.056038 5.978588 26 H 6.673836 7.083566 6.307948 7.264695 7.594718 27 H 7.400861 7.556791 7.556664 8.172652 8.547918 28 H 6.674219 6.307834 7.083602 7.264672 8.219123 29 H 4.875418 4.033617 5.144425 5.055831 6.740202 30 H 8.287804 7.329278 8.017956 8.116579 10.097412 31 H 9.142883 8.679703 8.686352 9.197982 10.635219 32 H 8.313474 8.043438 7.362903 8.147944 9.614179 33 H 6.725451 6.037496 5.467902 6.030322 8.275699 34 H 6.707469 5.450581 6.009548 6.005447 8.624197 35 H 2.852532 2.134718 3.840871 3.400886 4.755258 36 H 2.851725 3.840779 2.134788 3.400840 3.594895 37 H 2.772528 1.081526 3.399584 2.162475 4.582445 38 H 2.771551 3.399638 1.081510 2.162482 3.335305 39 H 2.821228 2.178666 2.179283 1.079310 4.014562 40 H 2.824711 4.697657 3.391085 4.001614 1.077270 41 H 2.832901 3.924283 3.909642 3.498550 2.227398 42 H 2.826275 3.394762 4.691453 3.992217 3.334785 43 H 2.815531 3.978336 4.730892 4.692465 3.335156 44 H 2.815842 4.725451 3.990591 4.698810 2.234700 21 22 23 24 25 21 C 0.000000 22 C 1.416988 0.000000 23 C 2.297223 1.423713 0.000000 24 C 2.297470 2.294850 1.412060 0.000000 25 H 6.781280 6.748239 5.925270 5.392492 0.000000 26 H 8.493384 8.231805 7.116832 6.666408 2.454001 27 H 9.208460 8.566186 7.391276 7.378176 4.294083 28 H 8.500142 7.614571 6.673551 7.101391 4.903636 29 H 6.789280 5.994613 5.394942 5.912070 4.205766 30 H 10.300155 9.602829 8.925935 9.255950 5.614036 31 H 11.173598 10.645386 9.726053 9.719224 5.208145 32 H 10.321188 10.129635 9.286538 8.942871 3.658998 33 H 8.741197 8.650630 8.131757 7.888006 3.051698 34 H 8.727417 8.274138 7.880986 8.108924 4.525821 35 H 4.506800 3.610254 3.304851 4.101324 4.879695 36 H 4.494471 4.757613 4.113764 3.308299 2.473975 37 H 3.805521 3.336556 3.962841 4.667053 6.173480 38 H 3.790361 4.573099 4.670849 3.973955 4.481968 39 H 3.511252 4.002593 4.714606 4.721225 6.016635 40 H 2.228464 3.334753 3.334784 2.233709 6.087385 41 H 1.077449 2.227470 3.338852 3.339116 7.509983 42 H 2.228747 1.077224 2.233454 3.334984 7.457909 43 H 3.338104 2.234668 1.076963 2.221180 5.979384 44 H 3.338242 3.335562 2.221617 1.076956 4.933866 26 27 28 29 30 26 H 0.000000 27 H 2.502954 0.000000 28 H 4.285349 2.504069 0.000000 29 H 4.903579 4.294694 2.454029 0.000000 30 H 5.329384 4.276254 3.117462 3.630783 0.000000 31 H 4.001970 3.325723 3.976650 5.189281 2.684129 32 H 3.119357 4.256483 5.316712 5.619879 4.342993 33 H 4.275307 5.453299 5.464847 4.548154 4.341545 34 H 5.457464 5.464064 4.296479 3.061191 2.690873 35 H 6.173480 6.016635 4.481968 2.473975 6.087385 36 H 4.481795 6.015999 6.173250 4.879202 7.442356 37 H 8.028482 8.288354 6.789110 4.481795 7.777781 38 H 6.789110 8.288000 8.028445 6.173250 8.898165 39 H 8.288354 9.244818 8.288000 6.015999 9.006383 40 H 7.777781 9.006383 8.898165 7.442356 10.645933 41 H 9.371841 10.163257 9.382597 7.522869 11.003740 42 H 8.921930 9.039836 7.814313 6.117453 9.742141 43 H 6.863686 6.793750 5.960167 4.937386 8.424910 44 H 5.946825 6.767401 6.832907 5.954225 9.074554 31 32 33 34 35 31 H 0.000000 32 H 2.684451 0.000000 33 H 4.346586 2.690828 0.000000 34 H 4.346705 4.341892 2.673237 0.000000 35 H 7.509983 7.457909 5.979384 4.933866 0.000000 36 H 7.522869 6.117453 4.937386 5.954225 4.205766 37 H 9.371841 8.921930 6.863686 5.946825 2.454001 38 H 9.382597 7.814313 5.960167 6.832907 4.903636 39 H 10.163257 9.039836 6.793750 6.767401 4.294083 40 H 11.003740 9.742141 8.424910 9.074554 5.614036 41 H 11.968199 11.023410 9.267484 9.254481 5.208145 42 H 11.023410 10.686716 9.111672 8.436309 3.658998 43 H 9.267484 9.111672 8.143731 7.676871 3.051698 44 H 9.254481 8.436309 7.676871 8.114231 4.525821 36 37 38 39 40 36 H 0.000000 37 H 4.903579 0.000000 38 H 2.454029 4.285349 0.000000 39 H 4.294694 2.502954 2.504069 0.000000 40 H 3.630783 5.329384 3.117462 4.276254 0.000000 41 H 5.189281 4.001970 3.976650 3.325723 2.684129 42 H 5.619879 3.119357 5.316712 4.256483 4.342993 43 H 4.548154 4.275307 5.464847 5.453299 4.341545 44 H 3.061191 5.457464 4.296479 5.464064 2.690873 41 42 43 44 41 H 0.000000 42 H 2.684451 0.000000 43 H 4.346586 2.690828 0.000000 44 H 4.346705 4.341892 2.673237 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136132 -0.404725 0.015581 2 6 0 0.585307 -0.328467 0.010875 3 6 0 1.399317 -0.606178 1.196740 4 6 0 2.216978 -1.741863 1.268894 5 6 0 2.627371 -2.388086 0.076695 6 6 0 2.219921 -1.816565 -1.153950 7 6 0 1.401982 -0.678733 -1.153762 8 6 0 4.665342 0.345462 -1.157747 9 6 0 5.208308 -0.263004 0.000872 10 6 0 4.678113 0.400779 1.134952 11 6 0 3.814519 1.434519 0.673925 12 6 0 3.806653 1.400796 -0.737710 13 6 0 -0.585307 0.328467 -0.010875 14 6 0 -1.399317 0.606178 -1.196740 15 6 0 -1.401982 0.678733 1.153762 16 26 0 -3.136132 0.404725 -0.015581 17 6 0 -2.216978 1.741863 -1.268894 18 6 0 -2.219921 1.816565 1.153950 19 6 0 -2.627371 2.388086 -0.076695 20 6 0 -4.665342 -0.345462 1.157747 21 6 0 -5.208308 0.263004 -0.000872 22 6 0 -4.678113 -0.400779 -1.134952 23 6 0 -3.814519 -1.434519 -0.673925 24 6 0 -3.806653 -1.400796 0.737710 25 1 0 1.229773 -0.044690 2.106779 26 1 0 2.664452 -2.032973 2.209490 27 1 0 3.315866 -3.218841 0.103747 28 1 0 2.669548 -2.164889 -2.073825 29 1 0 1.234467 -0.174346 -2.096985 30 1 0 4.857202 0.053697 -2.176851 31 1 0 5.881307 -1.104250 0.017441 32 1 0 4.882592 0.159797 2.164771 33 1 0 3.238740 2.102957 1.291596 34 1 0 3.224353 2.038881 -1.380833 35 1 0 -1.229773 0.044690 -2.106779 36 1 0 -1.234467 0.174346 2.096985 37 1 0 -2.664452 2.032973 -2.209490 38 1 0 -2.669548 2.164889 2.073825 39 1 0 -3.315866 3.218841 -0.103747 40 1 0 -4.857202 -0.053697 2.176851 41 1 0 -5.881307 1.104250 -0.017441 42 1 0 -4.882592 -0.159797 -2.164771 43 1 0 -3.238740 -2.102957 -1.291596 44 1 0 -3.224353 -2.038881 1.380833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6619821 0.1106501 0.1062195 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2959.5189396096 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2959.4735768717 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67398 LenP2D= 142136. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.33D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000283 0.000141 -0.000080 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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(RwB97XD) = -3377.89440380 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67398 LenP2D= 142136. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.000205657 0.000458427 -0.000163288 2 6 0.000017943 -0.000022948 -0.000032784 3 6 -0.000016794 -0.000103331 0.000183247 4 6 -0.000060296 -0.000032902 -0.000017638 5 6 0.000066232 0.000016109 0.000069464 6 6 -0.000060841 0.000014169 -0.000030219 7 6 0.000009463 -0.000067359 -0.000098593 8 6 -0.000021390 -0.000128013 0.000123379 9 6 -0.000089844 -0.000063436 0.000037829 10 6 -0.000005701 -0.000109555 -0.000072770 11 6 -0.000060934 -0.000046013 -0.000007535 12 6 -0.000018296 -0.000055970 0.000010857 13 6 -0.000017943 0.000022948 0.000032784 14 6 0.000016794 0.000103331 -0.000183247 15 6 -0.000009463 0.000067359 0.000098593 16 26 -0.000205657 -0.000458427 0.000163288 17 6 0.000060296 0.000032902 0.000017638 18 6 0.000060841 -0.000014169 0.000030219 19 6 -0.000066232 -0.000016109 -0.000069464 20 6 0.000021390 0.000128013 -0.000123379 21 6 0.000089844 0.000063436 -0.000037829 22 6 0.000005701 0.000109555 0.000072770 23 6 0.000060934 0.000046013 0.000007535 24 6 0.000018296 0.000055970 -0.000010857 25 1 -0.000013181 0.000012404 -0.000017477 26 1 0.000024847 0.000009058 -0.000020811 27 1 -0.000029660 -0.000019427 -0.000063368 28 1 0.000027365 -0.000000244 0.000011004 29 1 0.000006516 0.000017661 0.000004167 30 1 0.000024842 0.000035728 0.000010815 31 1 0.000011807 0.000002164 -0.000009149 32 1 -0.000004167 -0.000020226 -0.000003687 33 1 0.000013036 -0.000008209 0.000016301 34 1 -0.000016486 0.000006075 0.000036075 35 1 0.000013181 -0.000012404 0.000017477 36 1 -0.000006516 -0.000017661 -0.000004167 37 1 -0.000024847 -0.000009058 0.000020811 38 1 -0.000027365 0.000000244 -0.000011004 39 1 0.000029660 0.000019427 0.000063368 40 1 -0.000024842 -0.000035728 -0.000010815 41 1 -0.000011807 -0.000002164 0.000009149 42 1 0.000004167 0.000020226 0.000003687 43 1 -0.000013036 0.000008209 -0.000016301 44 1 0.000016486 -0.000006075 -0.000036075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458427 RMS 0.000082085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075456 RMS 0.000015570 Search for a local minimum. Step number 23 out of a maximum of 264 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 23 DE= -9.68D-06 DEPred=-5.69D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 4.8665D+00 2.8768D-01 Trust test= 1.70D+00 RLast= 9.59D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00077 0.00230 0.00284 0.00409 0.00672 Eigenvalues --- 0.01203 0.01607 0.01876 0.02262 0.02310 Eigenvalues --- 0.02503 0.02605 0.02684 0.02761 0.03227 Eigenvalues --- 0.03228 0.03280 0.03286 0.03383 0.03497 Eigenvalues --- 0.03544 0.03580 0.03611 0.03685 0.03780 Eigenvalues --- 0.03803 0.03833 0.03882 0.03890 0.03917 Eigenvalues --- 0.03921 0.03964 0.03975 0.03988 0.04084 Eigenvalues --- 0.04148 0.04182 0.04237 0.04265 0.04359 Eigenvalues --- 0.04372 0.04508 0.04557 0.04662 0.04699 Eigenvalues --- 0.04714 0.04741 0.04839 0.04862 0.05049 Eigenvalues --- 0.05088 0.05199 0.05281 0.05401 0.05580 Eigenvalues --- 0.05843 0.05862 0.06013 0.06364 0.06939 Eigenvalues --- 0.09691 0.09695 0.10126 0.10242 0.10959 Eigenvalues --- 0.11108 0.11761 0.12289 0.12399 0.13490 Eigenvalues --- 0.13669 0.13725 0.14140 0.15086 0.15096 Eigenvalues --- 0.15636 0.16050 0.16249 0.16379 0.17447 Eigenvalues --- 0.18437 0.22755 0.23858 0.23911 0.23961 Eigenvalues --- 0.24428 0.24795 0.25507 0.25915 0.26875 Eigenvalues --- 0.27809 0.27996 0.29482 0.29974 0.32232 Eigenvalues --- 0.32313 0.33248 0.33580 0.36800 0.37188 Eigenvalues --- 0.37215 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37237 0.37240 0.37252 0.37793 0.41393 Eigenvalues --- 0.43654 0.44037 0.47046 0.47126 0.50809 Eigenvalues --- 0.64373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.81577788D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15771 0.77833 -2.96144 3.32362 -1.29823 Iteration 1 RMS(Cart)= 0.00289373 RMS(Int)= 0.00003564 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00003431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003431 ClnCor: largest displacement from symmetrization is 1.92D-06 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98739 0.00006 0.00070 0.00039 0.00104 3.98842 R2 3.87443 0.00002 0.00039 0.00001 0.00042 3.87486 R3 3.87108 -0.00001 0.00029 -0.00025 0.00005 3.87113 R4 3.87303 0.00001 0.00063 -0.00011 0.00051 3.87354 R5 3.98626 0.00003 0.00104 0.00002 0.00099 3.98725 R6 3.90857 -0.00007 -0.00035 -0.00016 -0.00045 3.90812 R7 3.92509 -0.00005 -0.00049 -0.00019 -0.00058 3.92451 R8 3.90928 -0.00006 -0.00087 -0.00012 -0.00096 3.90832 R9 3.90787 -0.00007 -0.00072 -0.00012 -0.00082 3.90705 R10 3.90810 -0.00008 -0.00059 -0.00005 -0.00061 3.90749 R11 2.76831 0.00003 0.00018 0.00001 0.00027 2.76858 R12 2.76832 0.00005 0.00028 -0.00006 0.00029 2.76861 R13 2.53700 0.00003 -0.00005 0.00007 0.00002 2.53702 R14 2.64802 -0.00001 -0.00032 0.00012 -0.00022 2.64779 R15 2.04596 0.00000 0.00001 -0.00002 -0.00001 2.04595 R16 2.67739 0.00001 0.00021 -0.00009 0.00010 2.67750 R17 2.04379 0.00000 -0.00005 0.00005 0.00000 2.04379 R18 2.67724 0.00001 -0.00010 0.00008 0.00000 2.67725 R19 2.03960 -0.00001 -0.00005 0.00002 -0.00003 2.03957 R20 2.64810 -0.00001 -0.00020 0.00003 -0.00017 2.64794 R21 2.04376 0.00000 -0.00003 0.00003 0.00000 2.04376 R22 2.04592 0.00000 -0.00001 -0.00001 -0.00002 2.04590 R23 2.67744 -0.00004 -0.00011 0.00002 -0.00021 2.67723 R24 2.69079 0.00001 -0.00019 0.00010 -0.00013 2.69066 R25 2.03575 -0.00001 -0.00006 0.00003 -0.00002 2.03572 R26 2.67772 -0.00006 -0.00030 0.00006 -0.00037 2.67735 R27 2.03608 0.00000 0.00000 0.00000 0.00000 2.03609 R28 2.69043 0.00001 0.00010 0.00003 0.00013 2.69056 R29 2.03566 -0.00001 -0.00004 0.00004 0.00000 2.03565 R30 2.66841 -0.00002 -0.00007 0.00008 -0.00003 2.66838 R31 2.03516 0.00000 -0.00002 0.00001 -0.00001 2.03515 R32 2.03515 0.00000 0.00000 0.00001 0.00001 2.03516 R33 2.76831 0.00003 0.00018 0.00001 0.00027 2.76858 R34 2.76832 0.00005 0.00028 -0.00006 0.00029 2.76861 R35 3.98739 0.00006 0.00070 0.00039 0.00104 3.98842 R36 2.64802 -0.00001 -0.00032 0.00012 -0.00022 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0.00010 0.00010 -1.63931 D175 2.55122 0.00002 0.00301 0.00037 0.00339 2.55461 D176 2.96942 0.00003 0.00316 0.00057 0.00378 2.97320 D177 1.20989 0.00001 -0.00570 -0.00052 -0.00634 1.20355 D178 1.23153 0.00000 0.00158 0.00015 0.00175 1.23329 D179 1.84242 0.00001 0.00305 0.00029 0.00334 1.84576 D180 -2.48626 -0.00001 0.00045 -0.00022 0.00023 -2.48603 D181 -3.13948 0.00000 0.00057 -0.00019 0.00038 -3.13910 D182 2.44970 0.00000 0.00055 -0.00019 0.00038 2.45008 D183 0.35715 0.00001 0.00358 0.00007 0.00367 0.36082 D184 0.77535 0.00003 0.00374 0.00028 0.00406 0.77941 D185 -0.98417 0.00000 -0.00512 -0.00082 -0.00606 -0.99023 D186 -0.96253 -0.00001 0.00215 -0.00015 0.00203 -0.96050 D187 -0.35165 0.00000 0.00363 -0.00001 0.00362 -0.34803 D188 0.37297 0.00000 -0.00032 0.00012 -0.00020 0.37277 D189 -2.94048 -0.00001 -0.00050 0.00003 -0.00047 -2.94096 D190 -2.97747 0.00001 -0.00012 0.00009 -0.00003 -2.97750 D191 -0.00773 0.00000 -0.00029 0.00000 -0.00030 -0.00803 D192 3.10495 0.00001 0.00031 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0.00266 0.72163 D211 1.28903 0.00001 -0.00007 -0.00034 -0.00048 1.28854 D212 -1.29906 0.00000 0.00574 0.00076 0.00644 -1.29262 D213 2.03764 0.00002 0.00877 0.00040 0.00911 2.04676 D214 0.66630 -0.00001 0.00141 -0.00006 0.00135 0.66765 D215 -1.44992 0.00001 0.00154 -0.00008 0.00146 -1.44846 D216 -0.04915 -0.00001 0.00167 -0.00007 0.00160 -0.04756 D217 -0.74369 -0.00001 0.00090 -0.00019 0.00071 -0.74298 D218 -2.76247 0.00001 0.00004 0.00000 0.00006 -2.76242 D219 2.75643 -0.00001 -0.00012 -0.00001 -0.00012 2.75631 D220 -1.47672 0.00003 0.00507 0.00047 0.00551 -1.47121 D221 1.46396 -0.00003 0.00038 -0.00029 0.00006 1.46402 D222 -0.75178 0.00000 0.00251 0.00009 0.00259 -0.74919 D223 0.74198 -0.00001 0.00133 -0.00008 0.00128 0.74326 D224 -0.00546 0.00000 0.00221 -0.00001 0.00221 -0.00325 D225 -2.76251 0.00000 -0.00003 0.00000 -0.00003 -2.76253 D226 2.76260 0.00000 -0.00009 -0.00002 -0.00009 2.76251 D227 -0.67804 0.00001 0.00393 0.00036 0.00424 -0.67380 D228 -2.07423 -0.00001 0.00943 0.00089 0.01041 -2.06381 D229 0.03720 0.00000 0.00352 0.00029 0.00380 0.04100 D230 1.44076 -0.00001 0.00125 -0.00011 0.00117 1.44193 D231 0.73466 0.00000 0.00277 0.00021 0.00299 0.73765 D232 2.76273 -0.00001 -0.00012 0.00001 -0.00013 2.76260 D233 -2.75602 0.00001 -0.00012 0.00004 -0.00010 -2.75612 D234 0.19379 0.00001 0.00408 0.00020 0.00429 0.19808 D235 -1.02664 0.00000 0.00342 0.00017 0.00349 -1.02315 D236 0.81106 0.00000 0.00378 0.00026 0.00405 0.81511 D237 -1.53375 0.00001 0.00253 -0.00007 0.00249 -1.53125 D238 1.33113 0.00000 0.00467 0.00051 0.00525 1.33638 D239 -2.76115 -0.00001 0.00008 -0.00008 -0.00005 -2.76119 D240 2.76327 -0.00001 0.00009 -0.00010 -0.00001 2.76326 D241 1.01467 0.00000 0.00270 0.00018 0.00293 1.01760 D242 -0.20711 -0.00001 0.00239 0.00012 0.00245 -0.20466 D243 -0.82169 -0.00001 0.00127 -0.00003 0.00119 -0.82049 D244 -1.33833 0.00000 -0.00199 -0.00060 -0.00251 -1.34084 D245 -2.76270 -0.00001 -0.00025 0.00002 -0.00023 -2.76293 D246 2.76173 0.00000 -0.00025 -0.00001 -0.00023 2.76151 D247 -0.03699 0.00000 0.00004 0.00000 0.00005 -0.03694 D248 -3.06119 -0.00001 -0.00017 -0.00013 -0.00028 -3.06147 D249 2.93429 -0.00001 -0.00092 0.00014 -0.00079 2.93350 D250 -0.08990 -0.00002 -0.00113 0.00001 -0.00112 -0.09102 D251 0.03716 -0.00001 0.00001 -0.00012 -0.00012 0.03704 D252 3.06127 0.00001 0.00026 0.00001 0.00026 3.06153 D253 -2.93428 0.00000 0.00025 -0.00008 0.00017 -2.93411 D254 0.08983 0.00001 0.00050 0.00005 0.00055 0.09038 D255 -0.01134 0.00000 0.00006 -0.00002 0.00007 -0.01127 D256 -3.12083 -0.00001 -0.00032 0.00013 -0.00019 -3.12102 D257 3.11727 0.00001 0.00089 -0.00006 0.00086 3.11812 D258 0.00777 0.00001 0.00051 0.00009 0.00060 0.00837 D259 0.00716 0.00000 -0.00006 0.00004 -0.00002 0.00714 D260 3.11287 0.00000 0.00035 -0.00018 0.00017 3.11304 D261 -3.12147 -0.00001 -0.00089 0.00008 -0.00081 -3.12228 D262 -0.01576 -0.00002 -0.00048 -0.00014 -0.00062 -0.01638 D263 0.01118 0.00001 -0.00004 -0.00001 -0.00008 0.01109 D264 -3.11932 0.00000 -0.00024 0.00029 0.00003 -3.11929 D265 3.12068 0.00001 0.00034 -0.00016 0.00017 3.12085 D266 -0.00982 0.00001 0.00014 0.00014 0.00029 -0.00954 D267 -0.00675 -0.00001 0.00000 0.00004 0.00007 -0.00668 D268 -3.11243 0.00000 -0.00049 0.00010 -0.00039 -3.11282 D269 3.12377 0.00000 0.00021 -0.00027 -0.00004 3.12373 D270 0.01809 0.00000 -0.00028 -0.00021 -0.00050 0.01759 D271 -0.00025 0.00000 0.00004 -0.00005 -0.00003 -0.00028 D272 -3.10606 0.00001 -0.00038 0.00017 -0.00024 -3.10630 D273 3.10556 0.00000 0.00053 -0.00011 0.00043 3.10598 D274 -0.00025 0.00000 0.00011 0.00011 0.00022 -0.00003 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.014906 0.001800 NO RMS Displacement 0.002896 0.001200 NO Predicted change in Energy=-5.208649D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136567 -0.403283 0.013810 2 6 0 0.585482 -0.328187 0.010231 3 6 0 1.399883 -0.606875 1.195775 4 6 0 2.218100 -1.742125 1.266172 5 6 0 2.628319 -2.386862 0.073044 6 6 0 2.220049 -1.814358 -1.156875 7 6 0 1.401641 -0.676973 -1.155405 8 6 0 4.669915 0.342607 -1.156435 9 6 0 5.208646 -0.264216 0.004883 10 6 0 4.675847 0.402320 1.135882 11 6 0 3.814684 1.436194 0.670419 12 6 0 3.811145 1.399658 -0.741148 13 6 0 -0.585482 0.328187 -0.010231 14 6 0 -1.399883 0.606875 -1.195775 15 6 0 -1.401641 0.676973 1.155405 16 26 0 -3.136567 0.403283 -0.013810 17 6 0 -2.218100 1.742125 -1.266172 18 6 0 -2.220049 1.814358 1.156875 19 6 0 -2.628319 2.386862 -0.073044 20 6 0 -4.669915 -0.342607 1.156435 21 6 0 -5.208646 0.264216 -0.004883 22 6 0 -4.675847 -0.402320 -1.135882 23 6 0 -3.814684 -1.436194 -0.670419 24 6 0 -3.811145 -1.399658 0.741148 25 1 0 1.230545 -0.045996 2.106220 26 1 0 2.666833 -2.033629 2.206045 27 1 0 3.317034 -3.217464 0.098588 28 1 0 2.669591 -2.161383 -2.077281 29 1 0 1.233269 -0.171594 -2.097931 30 1 0 4.865090 0.049113 -2.174400 31 1 0 5.880789 -1.106069 0.025062 32 1 0 4.877002 0.162976 2.166735 33 1 0 3.238052 2.106706 1.285031 34 1 0 3.231548 2.037361 -1.387094 35 1 0 -1.230545 0.045996 -2.106220 36 1 0 -1.233269 0.171594 2.097931 37 1 0 -2.666833 2.033629 -2.206045 38 1 0 -2.669591 2.161383 2.077281 39 1 0 -3.317034 3.217464 -0.098588 40 1 0 -4.865090 -0.049113 2.174400 41 1 0 -5.880789 1.106069 -0.025062 42 1 0 -4.877002 -0.162976 -2.166735 43 1 0 -3.238052 -2.106706 -1.285031 44 1 0 -3.231548 -2.037361 1.387094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.552193 0.000000 3 C 2.110583 1.465071 0.000000 4 C 2.050485 2.498410 1.401152 0.000000 5 C 2.048514 2.900909 2.436788 1.416870 0.000000 6 C 2.049791 2.498530 2.768691 2.424124 1.416738 7 C 2.109961 1.465085 2.352225 2.768607 2.436707 8 C 2.068087 4.300427 4.138541 4.028217 3.623497 9 C 2.076760 4.623610 4.005285 3.566291 3.341909 10 C 2.068194 4.304860 3.428411 3.264375 3.619604 11 C 2.067524 3.738534 3.206461 3.606344 4.047231 12 C 2.067755 3.735628 3.686736 4.054371 4.049656 13 C 3.793319 1.342535 2.504090 3.711531 4.207961 14 C 4.802384 2.504090 3.877035 4.966769 5.176754 15 C 4.802658 2.504082 3.081953 4.355093 5.176792 16 Fe 6.324833 3.793319 4.802384 5.908772 6.405182 17 C 5.908772 3.711531 4.966769 6.183255 6.506137 18 C 5.909134 3.711643 4.355203 5.688382 6.506275 19 C 6.405182 4.207961 5.176754 6.506137 7.102255 20 C 7.889894 5.378958 6.075676 7.029612 7.656170 21 C 8.371886 5.824352 6.772964 7.797278 8.273591 22 C 7.896557 5.385225 6.510989 7.422362 7.664905 23 C 7.060804 4.588292 5.600193 6.343379 6.555059 24 C 7.056378 4.583952 5.290558 6.061743 6.548865 25 H 2.852850 2.211088 1.082668 2.134901 3.401063 26 H 2.772106 3.473062 2.159035 1.081525 2.162395 27 H 2.821236 3.977073 3.419716 2.178883 1.079296 28 H 2.771578 3.473014 3.839473 3.399750 2.162508 29 H 2.852310 2.210994 3.326520 3.841048 3.400987 30 H 2.825017 4.819753 4.878121 4.696022 3.998515 31 H 2.832806 5.352158 4.658141 3.919210 3.495896 32 H 2.825748 4.827929 3.691312 3.392666 3.992717 33 H 2.815376 3.819679 3.278773 3.981728 4.693915 34 H 2.815723 3.814446 4.125311 4.727728 4.697833 35 H 4.875248 2.813775 4.271834 5.144274 5.055573 36 H 4.875398 2.813561 2.890223 4.033124 5.055465 37 H 6.674259 4.589945 5.923075 7.083444 7.264545 38 H 6.674346 4.589788 5.000093 6.307520 7.264390 39 H 7.400770 5.273813 6.208885 7.556309 8.172218 40 H 8.295788 5.871136 6.365430 7.339125 8.126005 41 H 9.142885 6.623517 7.578444 8.681676 9.198647 42 H 8.308418 5.882619 7.134621 8.038597 8.141998 43 H 6.724909 4.411376 5.469400 6.034165 6.028032 44 H 6.716324 4.403038 4.851088 5.458979 6.015557 6 7 8 9 10 6 C 0.000000 7 C 1.401227 0.000000 8 C 3.264099 3.423618 0.000000 9 C 3.561507 4.001240 1.416730 0.000000 10 C 4.025089 4.139480 2.293102 1.416793 0.000000 11 C 4.055608 3.690784 2.294504 2.297273 1.423782 12 C 3.610306 3.207758 1.423835 2.297400 2.294697 13 C 3.711643 2.504082 5.378958 5.824352 5.385225 14 C 4.355203 3.081953 6.075676 6.772964 6.510989 15 C 4.966891 3.877035 6.505398 6.775355 6.083723 16 Fe 5.909134 4.802658 7.889894 8.371886 7.896557 17 C 5.688382 4.355093 7.029612 7.797278 7.422362 18 C 6.183486 4.966891 7.415461 7.799555 7.039011 19 C 6.506275 5.176792 7.656170 8.273591 7.664905 20 C 7.415461 6.505398 9.646311 9.945762 9.375426 21 C 7.799555 6.775355 9.945762 10.430690 9.951061 22 C 7.039011 6.083723 9.375426 9.951061 9.657254 23 C 6.066107 5.293550 8.682671 9.124146 8.873104 24 C 6.336384 5.593954 8.863672 9.120742 8.685158 25 H 3.841095 3.326500 4.756595 4.504278 3.607305 26 H 3.399548 3.839345 4.578767 3.799573 3.333952 27 H 2.179052 3.419842 4.009922 3.508368 4.003147 28 H 1.081509 2.158941 3.334550 3.792288 4.574063 29 H 2.134947 1.082642 3.600188 4.498225 4.757969 30 H 3.391773 3.682531 1.077258 2.228336 3.334447 31 H 3.911479 4.651923 2.227288 1.077450 2.227339 32 H 4.692082 4.880600 3.334458 2.228471 1.077221 33 H 4.730114 4.132432 3.335121 3.338156 2.234822 34 H 3.988969 3.281745 2.234791 3.338228 3.335381 35 H 4.033457 2.890526 5.983770 6.783521 6.747123 36 H 5.144237 4.271652 6.742976 6.787418 5.991363 37 H 6.307882 5.000369 7.601914 8.496555 8.230710 38 H 7.083422 5.922960 8.223942 8.499705 7.611571 39 H 7.556355 6.208816 8.554251 9.209779 8.563592 40 H 8.025751 7.124165 10.107632 10.306950 9.607903 41 H 8.685244 7.582262 10.638620 11.173815 10.643572 42 H 7.356291 6.380309 9.613530 10.317290 10.123427 43 H 5.467427 4.856716 8.279590 8.741015 8.647880 44 H 6.020085 5.457233 8.635213 8.734496 8.279013 11 12 13 14 15 11 C 0.000000 12 C 1.412043 0.000000 13 C 4.588292 4.583952 0.000000 14 C 5.600193 5.290558 1.465071 0.000000 15 C 5.293550 5.593954 1.465085 2.352225 0.000000 16 Fe 7.060804 7.056378 2.552193 2.110583 2.109961 17 C 6.343379 6.061743 2.498410 1.401152 2.768607 18 C 6.066107 6.336384 2.498530 2.768691 1.401227 19 C 6.555059 6.548865 2.900909 2.436788 2.436707 20 C 8.682671 8.863672 4.300427 4.138541 3.423618 21 C 9.124146 9.120742 4.623610 4.005285 4.001240 22 C 8.873104 8.685158 4.304860 3.428411 4.139480 23 C 8.261702 8.136358 3.738534 3.206461 3.690784 24 C 8.136358 8.254251 3.735628 3.686736 3.207758 25 H 3.306991 4.105717 2.813775 4.271834 2.890526 26 H 3.964263 4.667210 4.589945 5.923075 5.000369 27 H 4.714995 4.718804 5.273813 6.208885 6.208816 28 H 4.669439 3.971072 4.589788 5.000093 5.922960 29 H 4.112474 3.309855 2.813561 2.890223 4.271652 30 H 3.334718 2.233604 5.871136 6.365430 7.124165 31 H 3.338918 3.339037 6.623517 7.578444 7.582262 32 H 2.233510 3.334848 5.882619 7.134621 6.380309 33 H 1.076958 2.221205 4.411376 5.469400 4.856716 34 H 2.221442 1.076961 4.403038 4.851088 5.457233 35 H 5.924247 5.395782 2.211088 1.082668 3.326500 36 H 5.396187 5.917315 2.210994 3.326520 1.082642 37 H 7.116251 6.671734 3.473062 2.159035 3.839345 38 H 6.674652 7.108003 3.473014 3.839473 2.158941 39 H 7.390920 7.384324 3.977073 3.419716 3.419842 40 H 8.933452 9.266952 4.819753 4.878121 3.682531 41 H 9.725989 9.722785 5.352158 4.658141 4.651923 42 H 9.281820 8.941925 4.827929 3.691312 4.880600 43 H 8.131236 7.891867 3.819679 3.278773 4.132432 44 H 7.888510 8.120470 3.814446 4.125311 3.281745 16 17 18 19 20 16 Fe 0.000000 17 C 2.050485 0.000000 18 C 2.049791 2.424124 0.000000 19 C 2.048514 1.416870 1.416738 0.000000 20 C 2.068087 4.028217 3.264099 3.623497 0.000000 21 C 2.076760 3.566291 3.561507 3.341909 1.416730 22 C 2.068194 3.264375 4.025089 3.619604 2.293102 23 C 2.067524 3.606344 4.055608 4.047231 2.294504 24 C 2.067755 4.054371 3.610306 4.049656 1.423835 25 H 4.875248 5.144274 4.033457 5.055573 5.983770 26 H 6.674259 7.083444 6.307882 7.264545 7.601914 27 H 7.400770 7.556309 7.556355 8.172218 8.554251 28 H 6.674346 6.307520 7.083422 7.264390 8.223942 29 H 4.875398 4.033124 5.144237 5.055465 6.742976 30 H 8.295788 7.339125 8.025751 8.126005 10.107632 31 H 9.142885 8.681676 8.685244 9.198647 10.638620 32 H 8.308418 8.038597 7.356291 8.141998 9.613530 33 H 6.724909 6.034165 5.467427 6.028032 8.279590 34 H 6.716324 5.458979 6.020085 6.015557 8.635213 35 H 2.852850 2.134901 3.841095 3.401063 4.756595 36 H 2.852310 3.841048 2.134947 3.400987 3.600188 37 H 2.772106 1.081525 3.399548 2.162395 4.578767 38 H 2.771578 3.399750 1.081509 2.162508 3.334550 39 H 2.821236 2.178883 2.179052 1.079296 4.009922 40 H 2.825017 4.696022 3.391773 3.998515 1.077258 41 H 2.832806 3.919210 3.911479 3.495896 2.227288 42 H 2.825748 3.392666 4.692082 3.992717 3.334458 43 H 2.815376 3.981728 4.730114 4.693915 3.335121 44 H 2.815723 4.727728 3.988969 4.697833 2.234791 21 22 23 24 25 21 C 0.000000 22 C 1.416793 0.000000 23 C 2.297273 1.423782 0.000000 24 C 2.297400 2.294697 1.412043 0.000000 25 H 6.783521 6.747123 5.924247 5.395782 0.000000 26 H 8.496555 8.230710 7.116251 6.671734 2.454296 27 H 9.209779 8.563592 7.390920 7.384324 4.294442 28 H 8.499705 7.611571 6.674652 7.108003 4.903815 29 H 6.787418 5.991363 5.396187 5.917315 4.206028 30 H 10.306950 9.607903 8.933452 9.266952 5.616286 31 H 11.173815 10.643572 9.725989 9.722785 5.203819 32 H 10.317290 10.123427 9.281820 8.941925 3.652941 33 H 8.741015 8.647880 8.131236 7.891867 3.055906 34 H 8.734496 8.279013 7.888510 8.120470 4.532949 35 H 4.504278 3.607305 3.306991 4.105717 4.879557 36 H 4.498225 4.757969 4.112474 3.309855 2.473417 37 H 3.799573 3.333952 3.964263 4.667210 6.173331 38 H 3.792288 4.574063 4.669439 3.971072 4.481565 39 H 3.508368 4.003147 4.714995 4.718804 6.015964 40 H 2.228336 3.334447 3.334718 2.233604 6.096017 41 H 1.077450 2.227339 3.338918 3.339037 7.512701 42 H 2.228471 1.077221 2.233510 3.334848 7.454794 43 H 3.338156 2.234822 1.076958 2.221205 5.976242 44 H 3.338228 3.335381 2.221442 1.076961 4.938922 26 27 28 29 30 26 H 0.000000 27 H 2.503119 0.000000 28 H 4.285232 2.503776 0.000000 29 H 4.903722 4.294659 2.454122 0.000000 30 H 5.325265 4.270067 3.117040 3.639325 0.000000 31 H 3.993315 3.322082 3.980619 5.194207 2.683975 32 H 3.116323 4.258885 5.318550 5.619262 4.342644 33 H 4.279828 5.455333 5.463046 4.544693 4.341498 34 H 5.459167 5.461478 4.292040 3.062334 2.690992 35 H 6.173331 6.015964 4.481565 2.473417 6.096017 36 H 4.481683 6.015675 6.173127 4.879226 7.446999 37 H 8.028518 8.288062 6.789118 4.481683 7.789041 38 H 6.789118 8.287757 8.028298 6.173127 8.905611 39 H 8.288062 9.244351 8.287757 6.015675 9.016352 40 H 7.789041 9.016352 8.905611 7.446999 10.658242 41 H 9.375360 10.164063 9.380663 7.519243 11.009574 42 H 8.917959 9.033483 7.807221 6.110664 9.744403 43 H 6.860074 6.790975 5.960780 4.939451 8.432048 44 H 5.954963 6.777671 6.844028 5.963311 9.088078 31 32 33 34 35 31 H 0.000000 32 H 2.684180 0.000000 33 H 4.346665 2.691030 0.000000 34 H 4.346701 4.341720 2.673032 0.000000 35 H 7.512701 7.454794 5.976242 4.938922 0.000000 36 H 7.519243 6.110664 4.939451 5.963311 4.206028 37 H 9.375360 8.917959 6.860074 5.954963 2.454296 38 H 9.380663 7.807221 5.960780 6.844028 4.903815 39 H 10.164063 9.033483 6.790975 6.777671 4.294442 40 H 11.009574 9.744403 8.432048 9.088078 5.616286 41 H 11.967906 11.019231 9.266654 9.260514 5.203819 42 H 11.019231 10.678286 9.106055 8.437885 3.652941 43 H 9.266654 9.106055 8.142357 7.683712 3.055906 44 H 9.260514 8.437885 7.683712 8.128412 4.532949 36 37 38 39 40 36 H 0.000000 37 H 4.903722 0.000000 38 H 2.454122 4.285232 0.000000 39 H 4.294659 2.503119 2.503776 0.000000 40 H 3.639325 5.325265 3.117040 4.270067 0.000000 41 H 5.194207 3.993315 3.980619 3.322082 2.683975 42 H 5.619262 3.116323 5.318550 4.258885 4.342644 43 H 4.544693 4.279828 5.463046 5.455333 4.341498 44 H 3.062334 5.459167 4.292040 5.461478 2.690992 41 42 43 44 41 H 0.000000 42 H 2.684180 0.000000 43 H 4.346665 2.691030 0.000000 44 H 4.346701 4.341720 2.673032 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136567 -0.403283 0.013810 2 6 0 0.585482 -0.328187 0.010231 3 6 0 1.399883 -0.606875 1.195775 4 6 0 2.218100 -1.742125 1.266172 5 6 0 2.628319 -2.386862 0.073044 6 6 0 2.220049 -1.814358 -1.156875 7 6 0 1.401641 -0.676973 -1.155405 8 6 0 4.669915 0.342607 -1.156435 9 6 0 5.208646 -0.264216 0.004883 10 6 0 4.675847 0.402320 1.135882 11 6 0 3.814684 1.436194 0.670419 12 6 0 3.811145 1.399658 -0.741148 13 6 0 -0.585482 0.328187 -0.010231 14 6 0 -1.399883 0.606875 -1.195775 15 6 0 -1.401641 0.676973 1.155405 16 26 0 -3.136567 0.403283 -0.013810 17 6 0 -2.218100 1.742125 -1.266172 18 6 0 -2.220049 1.814358 1.156875 19 6 0 -2.628319 2.386862 -0.073044 20 6 0 -4.669915 -0.342607 1.156435 21 6 0 -5.208646 0.264216 -0.004883 22 6 0 -4.675847 -0.402320 -1.135882 23 6 0 -3.814684 -1.436194 -0.670419 24 6 0 -3.811145 -1.399658 0.741148 25 1 0 1.230545 -0.045996 2.106220 26 1 0 2.666833 -2.033629 2.206045 27 1 0 3.317034 -3.217464 0.098588 28 1 0 2.669591 -2.161383 -2.077281 29 1 0 1.233269 -0.171594 -2.097931 30 1 0 4.865090 0.049113 -2.174400 31 1 0 5.880789 -1.106069 0.025062 32 1 0 4.877002 0.162976 2.166735 33 1 0 3.238052 2.106706 1.285031 34 1 0 3.231548 2.037361 -1.387094 35 1 0 -1.230545 0.045996 -2.106220 36 1 0 -1.233269 0.171594 2.097931 37 1 0 -2.666833 2.033629 -2.206045 38 1 0 -2.669591 2.161383 2.077281 39 1 0 -3.317034 3.217464 -0.098588 40 1 0 -4.865090 -0.049113 2.174400 41 1 0 -5.880789 1.106069 -0.025062 42 1 0 -4.877002 -0.162976 -2.166735 43 1 0 -3.238052 -2.106706 -1.285031 44 1 0 -3.231548 -2.037361 1.387094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6623084 0.1105988 0.1061815 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2959.3773609904 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2959.3320031179 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67394 LenP2D= 142118. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.33D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000078 -0.000040 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(RwB97XD) = -3377.89440563 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67394 LenP2D= 142118. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.000141054 0.000095708 -0.000066287 2 6 0.000041165 -0.000031598 -0.000018167 3 6 -0.000028801 -0.000021084 0.000004391 4 6 0.000010534 -0.000027771 -0.000025204 5 6 0.000015803 0.000030690 0.000038042 6 6 -0.000037587 0.000059984 -0.000060786 7 6 -0.000027351 0.000021569 0.000051713 8 6 -0.000023020 -0.000057865 -0.000067379 9 6 -0.000013287 -0.000064422 0.000001552 10 6 -0.000007498 -0.000025094 0.000071114 11 6 -0.000030546 -0.000011207 0.000029838 12 6 -0.000035365 0.000029337 0.000014360 13 6 -0.000041165 0.000031598 0.000018167 14 6 0.000028801 0.000021084 -0.000004391 15 6 0.000027351 -0.000021569 -0.000051713 16 26 -0.000141054 -0.000095708 0.000066287 17 6 -0.000010534 0.000027771 0.000025204 18 6 0.000037587 -0.000059984 0.000060786 19 6 -0.000015803 -0.000030690 -0.000038042 20 6 0.000023020 0.000057865 0.000067379 21 6 0.000013287 0.000064422 -0.000001552 22 6 0.000007498 0.000025094 -0.000071114 23 6 0.000030546 0.000011207 -0.000029838 24 6 0.000035365 -0.000029337 -0.000014360 25 1 -0.000010748 -0.000015248 -0.000006129 26 1 -0.000002930 -0.000013112 -0.000008036 27 1 -0.000011275 -0.000011498 -0.000023781 28 1 0.000026636 -0.000024849 0.000016209 29 1 0.000014395 0.000001265 -0.000003593 30 1 0.000003049 0.000015262 0.000001097 31 1 -0.000002753 -0.000006980 -0.000004299 32 1 -0.000018116 -0.000021893 0.000007020 33 1 0.000010451 -0.000016626 0.000024256 34 1 -0.000004727 -0.000010564 0.000010505 35 1 0.000010748 0.000015248 0.000006129 36 1 -0.000014395 -0.000001265 0.000003593 37 1 0.000002930 0.000013112 0.000008036 38 1 -0.000026636 0.000024849 -0.000016209 39 1 0.000011275 0.000011498 0.000023781 40 1 -0.000003049 -0.000015262 -0.000001097 41 1 0.000002753 0.000006980 0.000004299 42 1 0.000018116 0.000021893 -0.000007020 43 1 -0.000010451 0.000016626 -0.000024256 44 1 0.000004727 0.000010564 -0.000010505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141054 RMS 0.000035448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028794 RMS 0.000007292 Search for a local minimum. Step number 24 out of a maximum of 264 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 22 23 24 DE= -1.83D-06 DEPred=-5.21D-07 R= 3.52D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 4.8665D+00 1.3335D-01 Trust test= 3.52D+00 RLast= 4.44D-02 DXMaxT set to 2.89D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00073 0.00230 0.00334 0.00408 0.00665 Eigenvalues --- 0.01278 0.01606 0.01748 0.02051 0.02262 Eigenvalues --- 0.02325 0.02504 0.02676 0.02753 0.03008 Eigenvalues --- 0.03230 0.03241 0.03280 0.03289 0.03497 Eigenvalues --- 0.03499 0.03540 0.03610 0.03636 0.03685 Eigenvalues --- 0.03786 0.03820 0.03834 0.03882 0.03915 Eigenvalues --- 0.03919 0.03948 0.03964 0.03988 0.04006 Eigenvalues --- 0.04148 0.04180 0.04235 0.04238 0.04358 Eigenvalues --- 0.04364 0.04507 0.04534 0.04659 0.04662 Eigenvalues --- 0.04713 0.04721 0.04771 0.04839 0.04944 Eigenvalues --- 0.05050 0.05187 0.05274 0.05408 0.05580 Eigenvalues --- 0.05793 0.05843 0.06002 0.06360 0.06926 Eigenvalues --- 0.09480 0.09686 0.10153 0.10482 0.10964 Eigenvalues --- 0.11109 0.11754 0.12253 0.12408 0.13111 Eigenvalues --- 0.13487 0.13671 0.14138 0.14525 0.15106 Eigenvalues --- 0.15739 0.15808 0.16053 0.16393 0.17522 Eigenvalues --- 0.18435 0.22758 0.23757 0.23916 0.23922 Eigenvalues --- 0.24420 0.24434 0.25326 0.25924 0.26991 Eigenvalues --- 0.27807 0.27977 0.29494 0.30135 0.32202 Eigenvalues --- 0.32305 0.33201 0.33580 0.36798 0.37191 Eigenvalues --- 0.37222 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37241 0.37247 0.37253 0.37935 0.41222 Eigenvalues --- 0.43669 0.43959 0.47119 0.47136 0.50807 Eigenvalues --- 0.65565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-9.83009902D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24515 0.08158 -1.20048 1.47353 -0.59977 Iteration 1 RMS(Cart)= 0.00225501 RMS(Int)= 0.00002479 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00002441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002441 ClnCor: largest displacement from symmetrization is 1.81D-06 for atom 44. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98842 0.00001 0.00036 0.00020 0.00061 3.98903 R2 3.87486 0.00000 0.00010 0.00002 0.00012 3.87497 R3 3.87113 -0.00002 -0.00016 -0.00002 -0.00020 3.87093 R4 3.87354 -0.00002 -0.00005 -0.00002 -0.00006 3.87348 R5 3.98725 -0.00002 0.00012 0.00001 0.00018 3.98743 R6 3.90812 -0.00001 -0.00058 -0.00014 -0.00075 3.90736 R7 3.92451 -0.00002 -0.00048 -0.00019 -0.00075 3.92376 R8 3.90832 -0.00001 -0.00008 -0.00015 -0.00026 3.90806 R9 3.90705 -0.00001 -0.00005 -0.00006 -0.00013 3.90693 R10 3.90749 -0.00002 -0.00029 -0.00007 -0.00038 3.90711 R11 2.76858 0.00000 -0.00005 0.00002 -0.00010 2.76849 R12 2.76861 -0.00001 -0.00008 0.00002 -0.00012 2.76849 R13 2.53702 0.00002 -0.00001 0.00005 0.00004 2.53706 R14 2.64779 0.00001 -0.00005 -0.00001 -0.00005 2.64775 R15 2.04595 0.00000 -0.00003 0.00001 -0.00001 2.04593 R16 2.67750 -0.00001 0.00006 -0.00005 0.00001 2.67751 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.67725 0.00002 0.00005 0.00000 0.00005 2.67730 R19 2.03957 0.00000 -0.00001 0.00001 0.00000 2.03958 R20 2.64794 0.00000 -0.00001 -0.00002 -0.00003 2.64791 R21 2.04376 0.00000 0.00001 0.00000 0.00000 2.04376 R22 2.04590 0.00000 -0.00003 0.00002 -0.00001 2.04589 R23 2.67723 0.00001 0.00008 0.00003 0.00019 2.67743 R24 2.69066 0.00003 0.00004 0.00011 0.00017 2.69083 R25 2.03572 0.00000 0.00002 -0.00002 0.00000 2.03572 R26 2.67735 0.00002 0.00015 0.00002 0.00026 2.67761 R27 2.03609 0.00000 -0.00001 0.00001 0.00000 2.03608 R28 2.69056 0.00001 0.00001 0.00001 0.00002 2.69058 R29 2.03565 0.00000 0.00001 -0.00001 -0.00001 2.03565 R30 2.66838 0.00002 0.00001 0.00004 0.00009 2.66847 R31 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R32 2.03516 0.00000 -0.00002 0.00001 0.00000 2.03516 R33 2.76858 0.00000 -0.00005 0.00002 -0.00010 2.76849 R34 2.76861 -0.00001 -0.00008 0.00002 -0.00012 2.76849 R35 3.98842 0.00001 0.00036 0.00020 0.00061 3.98903 R36 2.64779 0.00001 -0.00005 -0.00001 -0.00005 2.64775 R37 2.04595 0.00000 -0.00003 0.00001 -0.00001 2.04593 R38 3.98725 -0.00002 0.00012 0.00001 0.00018 3.98743 R39 2.64794 0.00000 -0.00001 -0.00002 -0.00003 2.64791 R40 2.04590 0.00000 -0.00003 0.00002 -0.00001 2.04589 R41 3.87486 0.00000 0.00010 0.00002 0.00012 3.87497 R42 3.87354 -0.00002 -0.00005 -0.00002 -0.00006 3.87348 R43 3.87113 -0.00002 -0.00016 -0.00002 -0.00020 3.87093 R44 3.90812 -0.00001 -0.00058 -0.00014 -0.00075 3.90736 R45 3.92451 -0.00002 -0.00048 -0.00019 -0.00075 3.92376 R46 3.90832 -0.00001 -0.00008 -0.00015 -0.00026 3.90806 R47 3.90705 -0.00001 -0.00005 -0.00006 -0.00013 3.90693 R48 3.90749 -0.00002 -0.00029 -0.00007 -0.00038 3.90711 R49 2.67750 -0.00001 0.00006 -0.00005 0.00001 2.67751 R50 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R51 2.67725 0.00002 0.00005 0.00000 0.00005 2.67730 R52 2.04376 0.00000 0.00001 0.00000 0.00000 2.04376 R53 2.03957 0.00000 -0.00001 0.00001 0.00000 2.03958 R54 2.67723 0.00001 0.00008 0.00003 0.00019 2.67743 R55 2.69066 0.00003 0.00004 0.00011 0.00017 2.69083 R56 2.03572 0.00000 0.00002 -0.00002 0.00000 2.03572 R57 2.67735 0.00002 0.00015 0.00002 0.00026 2.67761 R58 2.03609 0.00000 -0.00001 0.00001 0.00000 2.03608 R59 2.69056 0.00001 0.00001 0.00001 0.00002 2.69058 R60 2.03565 0.00000 0.00001 -0.00001 -0.00001 2.03565 R61 2.66838 0.00002 0.00001 0.00004 0.00009 2.66847 R62 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R63 2.03516 0.00000 -0.00002 0.00001 0.00000 2.03516 A1 1.25166 0.00000 -0.00006 -0.00004 -0.00011 1.25155 A2 1.45606 0.00001 -0.00005 -0.00006 -0.00013 1.45593 A3 1.18233 0.00000 -0.00002 -0.00007 -0.00015 1.18218 A4 2.86418 0.00000 -0.00166 0.00003 -0.00164 2.86254 A5 2.54965 0.00000 0.00201 0.00004 0.00207 2.55172 A6 1.92427 -0.00001 0.00123 0.00003 0.00127 1.92554 A7 1.74960 -0.00001 -0.00037 0.00004 -0.00030 1.74930 A8 2.16159 -0.00001 -0.00171 -0.00001 -0.00171 2.15988 A9 1.26512 0.00001 0.00005 -0.00002 0.00002 1.26513 A10 1.45599 0.00001 0.00002 -0.00005 -0.00007 1.45592 A11 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0.00287 1.20643 D178 1.23329 0.00000 -0.00135 0.00002 -0.00134 1.23195 D179 1.84576 0.00000 -0.00204 0.00004 -0.00201 1.84375 D180 -2.48603 0.00000 0.00014 -0.00017 -0.00003 -2.48606 D181 -3.13910 0.00000 0.00022 -0.00014 0.00008 -3.13902 D182 2.45008 0.00000 0.00020 -0.00014 0.00004 2.45013 D183 0.36082 0.00000 -0.00141 -0.00013 -0.00154 0.35928 D184 0.77941 0.00001 0.00032 0.00004 0.00035 0.77976 D185 -0.99023 -0.00002 0.00306 -0.00038 0.00277 -0.98747 D186 -0.96050 -0.00001 -0.00122 -0.00020 -0.00144 -0.96195 D187 -0.34803 -0.00001 -0.00192 -0.00019 -0.00211 -0.35014 D188 0.37277 0.00000 -0.00003 0.00015 0.00012 0.37289 D189 -2.94096 0.00000 -0.00016 0.00011 -0.00004 -2.94100 D190 -2.97750 0.00001 0.00010 0.00006 0.00016 -2.97734 D191 -0.00803 0.00000 -0.00003 0.00002 0.00000 -0.00804 D192 3.10524 0.00000 0.00018 -0.00014 0.00003 3.10526 D193 -2.50183 0.00000 0.00017 -0.00013 0.00003 -2.50180 D194 -0.97789 -0.00001 -0.00059 -0.00019 -0.00079 -0.97868 D195 -0.50700 0.00000 -0.00173 -0.00022 -0.00194 -0.50894 D196 0.19889 0.00000 -0.00210 -0.00020 -0.00228 0.19661 D197 0.89700 0.00000 -0.00173 -0.00019 -0.00193 0.89507 D198 2.63479 0.00000 -0.00406 -0.00020 -0.00424 2.63054 D199 -3.10493 -0.00001 -0.00009 -0.00021 -0.00029 -3.10522 D200 2.50245 -0.00001 -0.00005 -0.00020 -0.00025 2.50220 D201 -0.20442 -0.00001 -0.00212 -0.00021 -0.00234 -0.20677 D202 0.50262 -0.00001 -0.00157 -0.00015 -0.00172 0.50090 D203 0.97674 0.00000 -0.00022 -0.00003 -0.00020 0.97654 D204 -1.32470 -0.00001 -0.00025 -0.00022 -0.00044 -1.32513 D205 -0.90122 -0.00002 -0.00168 -0.00025 -0.00194 -0.90316 D206 2.51401 0.00000 0.00017 0.00003 0.00022 2.51423 D207 -2.51461 0.00000 0.00016 -0.00003 0.00008 -2.51453 D208 -0.72716 0.00000 -0.00166 -0.00001 -0.00169 -0.72885 D209 -0.00327 0.00000 -0.00198 -0.00002 -0.00200 -0.00527 D210 0.72163 0.00001 -0.00162 -0.00001 -0.00160 0.72003 D211 1.28854 0.00000 -0.00151 -0.00008 -0.00157 1.28698 D212 -1.29262 0.00000 -0.00083 -0.00002 -0.00083 -1.29345 D213 2.04676 -0.00002 -0.00688 -0.00028 -0.00710 2.03965 D214 0.66765 0.00000 -0.00258 -0.00010 -0.00268 0.66497 D215 -1.44846 0.00001 -0.00245 -0.00002 -0.00247 -1.45093 D216 -0.04756 0.00000 -0.00259 -0.00009 -0.00268 -0.05023 D217 -0.74298 -0.00001 -0.00216 -0.00009 -0.00224 -0.74522 D218 -2.76242 0.00000 -0.00005 0.00001 -0.00005 -2.76247 D219 2.75631 0.00000 -0.00001 0.00000 -0.00002 2.75629 D220 -1.47121 0.00001 -0.00231 0.00014 -0.00216 -1.47336 D221 1.46402 -0.00001 -0.00322 -0.00022 -0.00343 1.46059 D222 -0.74919 0.00000 -0.00221 -0.00001 -0.00221 -0.75140 D223 0.74326 0.00000 -0.00235 -0.00009 -0.00245 0.74081 D224 -0.00325 -0.00001 -0.00246 -0.00006 -0.00252 -0.00577 D225 -2.76253 0.00000 -0.00006 0.00001 -0.00005 -2.76258 D226 2.76251 0.00000 -0.00006 0.00001 -0.00006 2.76245 D227 -0.67380 0.00000 -0.00215 0.00004 -0.00208 -0.67588 D228 -2.06381 0.00002 -0.00563 0.00023 -0.00547 -2.06929 D229 0.04100 0.00000 -0.00232 0.00000 -0.00231 0.03869 D230 1.44193 -0.00001 -0.00273 -0.00018 -0.00294 1.43899 D231 0.73765 0.00000 -0.00191 -0.00002 -0.00193 0.73572 D232 2.76260 0.00000 -0.00002 0.00002 0.00002 2.76261 D233 -2.75612 0.00000 0.00004 0.00005 0.00010 -2.75602 D234 0.19808 0.00000 -0.00250 -0.00006 -0.00257 0.19551 D235 -1.02315 0.00000 -0.00214 0.00001 -0.00207 -1.02522 D236 0.81511 0.00000 -0.00189 -0.00003 -0.00193 0.81318 D237 -1.53125 0.00000 -0.00274 -0.00004 -0.00280 -1.53406 D238 1.33638 -0.00001 -0.00136 0.00001 -0.00137 1.33501 D239 -2.76119 0.00000 0.00000 -0.00002 0.00001 -2.76118 D240 2.76326 0.00000 -0.00009 -0.00004 -0.00014 2.76313 D241 1.01760 0.00000 -0.00225 -0.00008 -0.00237 1.01523 D242 -0.20466 0.00000 -0.00270 -0.00002 -0.00268 -0.20735 D243 -0.82049 0.00000 -0.00220 -0.00002 -0.00220 -0.82270 D244 -1.34084 0.00000 -0.00215 -0.00004 -0.00222 -1.34306 D245 -2.76293 0.00000 -0.00006 0.00002 -0.00004 -2.76297 D246 2.76151 0.00000 -0.00012 0.00001 -0.00014 2.76137 D247 -0.03694 0.00000 -0.00006 -0.00005 -0.00011 -0.03706 D248 -3.06147 0.00000 -0.00016 -0.00012 -0.00029 -3.06176 D249 2.93350 0.00000 -0.00029 0.00010 -0.00018 2.93332 D250 -0.09102 0.00000 -0.00039 0.00003 -0.00036 -0.09138 D251 0.03704 0.00000 -0.00005 -0.00001 -0.00005 0.03699 D252 3.06153 0.00000 0.00007 0.00006 0.00015 3.06167 D253 -2.93411 0.00000 0.00007 -0.00001 0.00006 -2.93405 D254 0.09038 0.00001 0.00019 0.00006 0.00025 0.09063 D255 -0.01127 0.00000 -0.00004 0.00004 -0.00002 -0.01129 D256 -3.12102 0.00000 -0.00024 0.00017 -0.00008 -3.12110 D257 3.11812 0.00000 0.00011 -0.00002 0.00007 3.11819 D258 0.00837 0.00000 -0.00010 0.00010 0.00001 0.00837 D259 0.00714 0.00000 0.00004 -0.00007 -0.00002 0.00712 D260 3.11304 -0.00001 0.00010 -0.00019 -0.00009 3.11294 D261 -3.12228 0.00000 -0.00011 0.00000 -0.00010 -3.12238 D262 -0.01638 -0.00001 -0.00004 -0.00013 -0.00018 -0.01655 D263 0.01109 0.00000 0.00002 0.00000 0.00005 0.01114 D264 -3.11929 0.00001 -0.00012 0.00015 0.00004 -3.11925 D265 3.12085 0.00000 0.00023 -0.00013 0.00011 3.12096 D266 -0.00954 0.00001 0.00008 0.00002 0.00010 -0.00944 D267 -0.00668 0.00000 0.00000 -0.00004 -0.00006 -0.00674 D268 -3.11282 0.00000 0.00007 0.00007 0.00014 -3.11268 D269 3.12373 -0.00001 0.00015 -0.00019 -0.00005 3.12368 D270 0.01759 0.00000 0.00022 -0.00008 0.00015 0.01774 D271 -0.00028 0.00000 -0.00002 0.00007 0.00005 -0.00023 D272 -3.10630 0.00001 -0.00009 0.00019 0.00012 -3.10618 D273 3.10598 0.00000 -0.00010 -0.00004 -0.00015 3.10583 D274 -0.00003 0.00000 -0.00016 0.00008 -0.00008 -0.00011 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.011725 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-3.322735D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136873 -0.402892 0.014699 2 6 0 0.585562 -0.328051 0.010666 3 6 0 1.399672 -0.605371 1.196668 4 6 0 2.218130 -1.740327 1.268464 5 6 0 2.628622 -2.386295 0.076088 6 6 0 2.220470 -1.815186 -1.154550 7 6 0 1.401963 -0.677892 -1.154405 8 6 0 4.667560 0.344391 -1.157434 9 6 0 5.208599 -0.264778 0.001706 10 6 0 4.678532 0.399988 1.135201 11 6 0 3.816860 1.435082 0.673365 12 6 0 3.810124 1.401131 -0.738302 13 6 0 -0.585562 0.328051 -0.010666 14 6 0 -1.399672 0.605371 -1.196668 15 6 0 -1.401963 0.677892 1.154405 16 26 0 -3.136873 0.402892 -0.014699 17 6 0 -2.218130 1.740327 -1.268464 18 6 0 -2.220470 1.815186 1.154550 19 6 0 -2.628622 2.386295 -0.076088 20 6 0 -4.667560 -0.344391 1.157434 21 6 0 -5.208599 0.264778 -0.001706 22 6 0 -4.678532 -0.399988 -1.135201 23 6 0 -3.816860 -1.435082 -0.673365 24 6 0 -3.810124 -1.401131 0.738302 25 1 0 1.230010 -0.043453 2.106404 26 1 0 2.666918 -2.030680 2.208668 27 1 0 3.317314 -3.216889 0.102541 28 1 0 2.670404 -2.163293 -2.074357 29 1 0 1.233784 -0.173468 -2.097471 30 1 0 4.860391 0.052724 -2.176370 31 1 0 5.880463 -1.106918 0.018858 32 1 0 4.881767 0.158738 2.165199 33 1 0 3.241811 2.104625 1.290506 34 1 0 3.229303 2.040231 -1.381761 35 1 0 -1.230010 0.043453 -2.106404 36 1 0 -1.233784 0.173468 2.097471 37 1 0 -2.666918 2.030680 -2.208668 38 1 0 -2.670404 2.163293 2.074357 39 1 0 -3.317314 3.216889 -0.102541 40 1 0 -4.860391 -0.052724 2.176370 41 1 0 -5.880463 1.106918 -0.018858 42 1 0 -4.881767 -0.158738 -2.165199 43 1 0 -3.241811 -2.104625 -1.290506 44 1 0 -3.229303 -2.040231 1.381761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.552412 0.000000 3 C 2.110904 1.465020 0.000000 4 C 2.050548 2.498371 1.401126 0.000000 5 C 2.048408 2.900818 2.436742 1.416876 0.000000 6 C 2.049759 2.498444 2.768681 2.424172 1.416766 7 C 2.110057 1.465022 2.352192 2.768608 2.436688 8 C 2.067688 4.298762 4.137987 4.028739 3.624292 9 C 2.076365 4.623479 4.006477 3.567187 3.341055 10 C 2.068056 4.306626 3.430080 3.263784 3.617627 11 C 2.067456 3.740201 3.206258 3.604622 4.046180 12 C 2.067554 3.734813 3.685164 4.053432 4.050158 13 C 3.793605 1.342555 2.504014 3.711476 4.207871 14 C 4.802525 2.504014 3.876890 4.966656 5.176594 15 C 4.802921 2.504059 3.081835 4.354982 5.176642 16 Fe 6.325349 3.793605 4.802525 5.908973 6.405368 17 C 5.908973 3.711476 4.966656 6.183152 6.505985 18 C 5.909336 3.711570 4.355031 5.688218 6.506091 19 C 6.405368 4.207871 5.176594 6.505985 7.102070 20 C 7.887867 5.376861 6.072969 7.026642 7.653297 21 C 8.372153 5.824422 6.772186 7.796800 8.273831 22 C 7.899547 5.387845 6.513399 7.425501 7.668582 23 C 7.063516 4.590723 5.603361 6.347046 6.558257 24 C 7.055554 4.582903 5.290114 6.061021 6.547253 25 H 2.853165 2.210978 1.082661 2.134925 3.401059 26 H 2.772012 3.473068 2.159065 1.081526 2.162366 27 H 2.821143 3.976971 3.419721 2.178948 1.079297 28 H 2.771418 3.473040 3.839465 3.399692 2.162381 29 H 2.852305 2.210957 3.326471 3.841029 3.400961 30 H 2.824692 4.816875 4.877197 4.697175 4.000397 31 H 2.832482 5.351886 4.660072 3.921148 3.494932 32 H 2.825727 4.830771 3.694171 3.391982 3.989767 33 H 2.815376 3.822507 3.278164 3.978953 4.692459 34 H 2.815581 3.812739 4.122506 4.726392 4.698966 35 H 4.875240 2.813592 4.271590 5.144053 5.055294 36 H 4.875733 2.813591 2.890177 4.033060 5.055349 37 H 6.674551 4.589955 5.923026 7.083406 7.264470 38 H 6.674726 4.589873 5.000136 6.307574 7.264400 39 H 7.400885 5.273695 6.208669 7.556110 8.172010 40 H 8.291662 5.867237 6.360316 7.333332 8.120471 41 H 9.142921 6.623404 7.576925 8.680508 9.198700 42 H 8.313251 5.886827 7.138494 8.043631 8.148087 43 H 6.729566 4.415659 5.475140 6.040861 6.033979 44 H 6.714010 4.400528 4.849793 5.456859 6.011641 6 7 8 9 10 6 C 0.000000 7 C 1.401211 0.000000 8 C 3.263746 3.421871 0.000000 9 C 3.559440 3.999717 1.416832 0.000000 10 C 4.023933 4.140052 2.293335 1.416932 0.000000 11 C 4.056351 3.692849 2.294585 2.297299 1.423794 12 C 3.611781 3.208538 1.423927 2.297520 2.294872 13 C 3.711570 2.504059 5.376861 5.824422 5.387845 14 C 4.355031 3.081835 6.072969 6.772186 6.513399 15 C 4.966762 3.876951 6.503455 6.776198 6.086872 16 Fe 5.909336 4.802921 7.887867 8.372153 7.899547 17 C 5.688218 4.354982 7.026642 7.796800 7.425501 18 C 6.183324 4.966762 7.413061 7.800408 7.042683 19 C 6.506091 5.176642 7.653297 8.273831 7.668582 20 C 7.413061 6.503455 9.642485 9.943871 9.375716 21 C 7.800408 6.776198 9.943871 10.430649 9.953200 22 C 7.042683 6.086872 9.375716 9.953200 9.661747 23 C 6.068391 5.295361 8.682525 9.126020 8.877505 24 C 6.334224 5.592071 8.860688 9.119826 8.686705 25 H 3.841077 3.326402 4.756029 4.506429 3.610011 26 H 3.399558 3.839324 4.579757 3.801214 3.332726 27 H 2.179017 3.419794 4.011660 3.507432 4.000137 28 H 1.081510 2.159091 3.334346 3.789041 4.572117 29 H 2.134921 1.082636 3.597592 4.496002 4.758709 30 H 3.391517 3.679530 1.077257 2.228468 3.334691 31 H 3.908207 4.649470 2.227351 1.077449 2.227471 32 H 4.690375 4.881470 3.334702 2.228651 1.077219 33 H 4.731423 4.135823 3.335205 3.338163 2.234743 34 H 3.991693 3.283147 2.234900 3.338362 3.335531 35 H 4.033160 2.890315 5.981007 6.781948 6.748777 36 H 5.144148 4.271612 6.741623 6.788857 5.994394 37 H 6.307806 5.000362 7.598897 8.495802 8.233849 38 H 7.083417 5.922956 8.221837 8.501182 7.615650 39 H 7.556160 6.208648 8.551156 9.209998 8.567409 40 H 8.021215 7.120531 10.102168 10.303333 9.606250 41 H 8.686403 7.583451 10.636663 11.173596 10.645374 42 H 7.362540 6.385646 9.615528 10.320959 10.129370 43 H 5.471633 4.859909 8.280914 8.744385 8.653842 44 H 6.015276 5.453139 8.631013 8.732409 8.279451 11 12 13 14 15 11 C 0.000000 12 C 1.412091 0.000000 13 C 4.590723 4.582903 0.000000 14 C 5.603361 5.290114 1.465020 0.000000 15 C 5.295361 5.592071 1.465022 2.352192 0.000000 16 Fe 7.063516 7.055554 2.552412 2.110904 2.110057 17 C 6.347046 6.061021 2.498371 1.401126 2.768608 18 C 6.068391 6.334224 2.498444 2.768681 1.401211 19 C 6.558257 6.547253 2.900818 2.436742 2.436688 20 C 8.682525 8.860688 4.298762 4.137987 3.421871 21 C 9.126020 9.119826 4.623479 4.006477 3.999717 22 C 8.877505 8.686705 4.306626 3.430080 4.140052 23 C 8.265907 8.137519 3.740201 3.206258 3.692849 24 C 8.137519 8.252346 3.734813 3.685164 3.208538 25 H 3.306276 4.103189 2.813592 4.271590 2.890315 26 H 3.961190 4.665713 4.589955 5.923026 5.000362 27 H 4.713408 4.719744 5.273695 6.208669 6.208648 28 H 4.670401 3.973553 4.589873 5.000136 5.922956 29 H 4.115489 3.311228 2.813591 2.890177 4.271612 30 H 3.334795 2.233674 5.867237 6.360316 7.120531 31 H 3.338952 3.339147 6.623404 7.576925 7.583451 32 H 2.233528 3.335007 5.886827 7.138494 6.385646 33 H 1.076956 2.221249 4.415659 5.475140 4.859909 34 H 2.221480 1.076959 4.400528 4.849793 5.453139 35 H 5.927449 5.396104 2.210978 1.082661 3.326402 36 H 5.397106 5.915215 2.210957 3.326471 1.082636 37 H 7.120410 6.671610 3.473068 2.159065 3.839324 38 H 6.676651 7.105574 3.473040 3.839465 2.159091 39 H 7.394141 7.382516 3.976971 3.419721 3.419794 40 H 8.931253 9.262118 4.816875 4.877197 3.679530 41 H 9.727535 9.721709 5.351886 4.660072 4.649470 42 H 9.287832 8.945289 4.830771 3.694171 4.881470 43 H 8.137023 7.894621 3.822507 3.278164 4.135823 44 H 7.888475 8.117337 3.812739 4.122506 3.283147 16 17 18 19 20 16 Fe 0.000000 17 C 2.050548 0.000000 18 C 2.049759 2.424172 0.000000 19 C 2.048408 1.416876 1.416766 0.000000 20 C 2.067688 4.028739 3.263746 3.624292 0.000000 21 C 2.076365 3.567187 3.559440 3.341055 1.416832 22 C 2.068056 3.263784 4.023933 3.617627 2.293335 23 C 2.067456 3.604622 4.056351 4.046180 2.294585 24 C 2.067554 4.053432 3.611781 4.050158 1.423927 25 H 4.875240 5.144053 4.033160 5.055294 5.981007 26 H 6.674551 7.083406 6.307806 7.264470 7.598897 27 H 7.400885 7.556110 7.556160 8.172010 8.551156 28 H 6.674726 6.307574 7.083417 7.264400 8.221837 29 H 4.875733 4.033060 5.144148 5.055349 6.741623 30 H 8.291662 7.333332 8.021215 8.120471 10.102168 31 H 9.142921 8.680508 8.686403 9.198700 10.636663 32 H 8.313251 8.043631 7.362540 8.148087 9.615528 33 H 6.729566 6.040861 5.471633 6.033979 8.280914 34 H 6.714010 5.456859 6.015276 6.011641 8.631013 35 H 2.853165 2.134925 3.841077 3.401059 4.756029 36 H 2.852305 3.841029 2.134921 3.400961 3.597592 37 H 2.772012 1.081526 3.399558 2.162366 4.579757 38 H 2.771418 3.399692 1.081510 2.162381 3.334346 39 H 2.821143 2.178948 2.179017 1.079297 4.011660 40 H 2.824692 4.697175 3.391517 4.000397 1.077257 41 H 2.832482 3.921148 3.908207 3.494932 2.227351 42 H 2.825727 3.391982 4.690375 3.989767 3.334702 43 H 2.815376 3.978953 4.731423 4.692459 3.335205 44 H 2.815581 4.726392 3.991693 4.698966 2.234900 21 22 23 24 25 21 C 0.000000 22 C 1.416932 0.000000 23 C 2.297299 1.423794 0.000000 24 C 2.297520 2.294872 1.412091 0.000000 25 H 6.781948 6.748777 5.927449 5.396104 0.000000 26 H 8.495802 8.233849 7.120410 6.671610 2.454431 27 H 9.209998 8.567409 7.394141 7.382516 4.294531 28 H 8.501182 7.615650 6.676651 7.105574 4.903796 29 H 6.788857 5.994394 5.397106 5.915215 4.205886 30 H 10.303333 9.606250 8.931253 9.262118 5.615252 31 H 11.173596 10.645374 9.727535 9.721709 5.207256 32 H 10.320959 10.129370 9.287832 8.945289 3.657822 33 H 8.744385 8.653842 8.137023 7.894621 3.054058 34 H 8.732409 8.279451 7.888475 8.117337 4.528378 35 H 4.506429 3.610011 3.306276 4.103189 4.879241 36 H 4.496002 4.758709 4.115489 3.311228 2.473341 37 H 3.801214 3.332726 3.961190 4.665713 6.173162 38 H 3.789041 4.572117 4.670401 3.973553 4.481516 39 H 3.507432 4.000137 4.713408 4.719744 6.015599 40 H 2.228468 3.334691 3.334795 2.233674 6.090810 41 H 1.077449 2.227471 3.338952 3.339147 7.509921 42 H 2.228651 1.077219 2.233528 3.335007 7.457459 43 H 3.338163 2.234743 1.076956 2.221249 5.982024 44 H 3.338362 3.335531 2.221480 1.076959 4.939403 26 27 28 29 30 26 H 0.000000 27 H 2.503174 0.000000 28 H 4.285080 2.503486 0.000000 29 H 4.903666 4.294597 2.454346 0.000000 30 H 5.327330 4.273744 3.117240 3.634511 0.000000 31 H 3.996933 3.320950 3.975167 5.190549 2.684090 32 H 3.114642 4.254048 5.315617 5.620364 4.342915 33 H 4.274841 5.453024 5.464791 4.549755 4.341581 34 H 5.457084 5.463351 4.296705 3.065094 2.691102 35 H 6.173162 6.015599 4.481516 2.473341 6.090810 36 H 4.481753 6.015543 6.173110 4.879220 7.444411 37 H 8.028531 8.287925 6.789290 4.481753 7.782913 38 H 6.789290 8.287773 8.028413 6.173110 8.901463 39 H 8.287925 9.244125 8.287773 6.015543 9.010414 40 H 7.782913 9.010414 8.901463 7.444411 10.651340 41 H 9.373586 10.164111 9.382787 7.521471 11.006004 42 H 8.922865 9.039904 7.814204 6.115943 9.744459 43 H 6.867515 6.797046 5.964239 4.940800 8.431167 44 H 5.953931 6.773413 6.838599 5.958943 9.082065 31 32 33 34 35 31 H 0.000000 32 H 2.684410 0.000000 33 H 4.346675 2.690914 0.000000 34 H 4.346830 4.341840 2.673073 0.000000 35 H 7.509921 7.457459 5.982024 4.939403 0.000000 36 H 7.521471 6.115943 4.940800 5.958943 4.205886 37 H 9.373586 8.922865 6.867515 5.953931 2.454431 38 H 9.382787 7.814204 5.964239 6.838599 4.903796 39 H 10.164111 9.039904 6.797046 6.773413 4.294531 40 H 11.006004 9.744459 8.431167 9.082065 5.615252 41 H 11.967534 11.022465 9.269613 9.258316 5.207256 42 H 11.022465 10.685491 9.113573 8.440301 3.657822 43 H 9.269613 9.113573 8.149647 7.685276 3.054058 44 H 9.258316 8.440301 7.685276 8.124088 4.528378 36 37 38 39 40 36 H 0.000000 37 H 4.903666 0.000000 38 H 2.454346 4.285080 0.000000 39 H 4.294597 2.503174 2.503486 0.000000 40 H 3.634511 5.327330 3.117240 4.273744 0.000000 41 H 5.190549 3.996933 3.975167 3.320950 2.684090 42 H 5.620364 3.114642 5.315617 4.254048 4.342915 43 H 4.549755 4.274841 5.464791 5.453024 4.341581 44 H 3.065094 5.457084 4.296705 5.463351 2.691102 41 42 43 44 41 H 0.000000 42 H 2.684410 0.000000 43 H 4.346675 2.690914 0.000000 44 H 4.346830 4.341840 2.673073 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136873 -0.402892 0.014699 2 6 0 0.585562 -0.328051 0.010666 3 6 0 1.399672 -0.605371 1.196668 4 6 0 2.218130 -1.740327 1.268464 5 6 0 2.628622 -2.386295 0.076088 6 6 0 2.220470 -1.815186 -1.154550 7 6 0 1.401963 -0.677892 -1.154405 8 6 0 4.667560 0.344391 -1.157434 9 6 0 5.208599 -0.264778 0.001706 10 6 0 4.678532 0.399988 1.135201 11 6 0 3.816860 1.435082 0.673365 12 6 0 3.810124 1.401131 -0.738302 13 6 0 -0.585562 0.328051 -0.010666 14 6 0 -1.399672 0.605371 -1.196668 15 6 0 -1.401963 0.677892 1.154405 16 26 0 -3.136873 0.402892 -0.014699 17 6 0 -2.218130 1.740327 -1.268464 18 6 0 -2.220470 1.815186 1.154550 19 6 0 -2.628622 2.386295 -0.076088 20 6 0 -4.667560 -0.344391 1.157434 21 6 0 -5.208599 0.264778 -0.001706 22 6 0 -4.678532 -0.399988 -1.135201 23 6 0 -3.816860 -1.435082 -0.673365 24 6 0 -3.810124 -1.401131 0.738302 25 1 0 1.230010 -0.043453 2.106404 26 1 0 2.666918 -2.030680 2.208668 27 1 0 3.317314 -3.216889 0.102541 28 1 0 2.670404 -2.163293 -2.074357 29 1 0 1.233784 -0.173468 -2.097471 30 1 0 4.860391 0.052724 -2.176370 31 1 0 5.880463 -1.106918 0.018858 32 1 0 4.881767 0.158738 2.165199 33 1 0 3.241811 2.104625 1.290506 34 1 0 3.229303 2.040231 -1.381761 35 1 0 -1.230010 0.043453 -2.106404 36 1 0 -1.233784 0.173468 2.097471 37 1 0 -2.666918 2.030680 -2.208668 38 1 0 -2.670404 2.163293 2.074357 39 1 0 -3.317314 3.216889 -0.102541 40 1 0 -4.860391 -0.052724 2.176370 41 1 0 -5.880463 1.106918 -0.018858 42 1 0 -4.881767 -0.158738 -2.165199 43 1 0 -3.241811 -2.104625 -1.290506 44 1 0 -3.229303 -2.040231 1.381761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6624280 0.1105840 0.1061716 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2959.3720172490 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2959.3266584279 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67386 LenP2D= 142112. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.33D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000049 -0.000013 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(RwB97XD) = -3377.89440603 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67386 LenP2D= 142112. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 0.000000433 0.000019803 -0.000029278 2 6 -0.000006656 -0.000011012 -0.000005787 3 6 0.000013040 -0.000013700 0.000024822 4 6 0.000021407 -0.000030407 -0.000037033 5 6 -0.000000875 0.000011840 0.000011918 6 6 -0.000017956 0.000028673 -0.000028416 7 6 0.000004179 0.000020379 0.000006139 8 6 0.000018918 -0.000024600 0.000038003 9 6 -0.000009384 0.000001585 0.000002708 10 6 0.000008944 -0.000008199 -0.000033982 11 6 -0.000000078 -0.000023681 -0.000000553 12 6 -0.000012034 0.000020894 0.000033052 13 6 0.000006656 0.000011012 0.000005787 14 6 -0.000013040 0.000013700 -0.000024822 15 6 -0.000004179 -0.000020379 -0.000006139 16 26 -0.000000433 -0.000019803 0.000029278 17 6 -0.000021407 0.000030407 0.000037033 18 6 0.000017956 -0.000028673 0.000028416 19 6 0.000000875 -0.000011840 -0.000011918 20 6 -0.000018918 0.000024600 -0.000038003 21 6 0.000009384 -0.000001585 -0.000002708 22 6 -0.000008944 0.000008199 0.000033982 23 6 0.000000078 0.000023681 0.000000553 24 6 0.000012034 -0.000020894 -0.000033052 25 1 -0.000006188 -0.000018611 0.000002968 26 1 -0.000016070 -0.000012719 -0.000004004 27 1 -0.000006851 -0.000006500 -0.000014299 28 1 0.000008234 -0.000008998 0.000001436 29 1 0.000010090 0.000004626 -0.000008012 30 1 0.000001538 0.000005300 0.000004622 31 1 -0.000004658 -0.000009814 -0.000001763 32 1 -0.000012563 -0.000022796 0.000003678 33 1 0.000002486 -0.000012893 0.000018468 34 1 -0.000000200 -0.000008702 0.000008743 35 1 0.000006188 0.000018611 -0.000002968 36 1 -0.000010090 -0.000004626 0.000008012 37 1 0.000016070 0.000012719 0.000004004 38 1 -0.000008234 0.000008998 -0.000001436 39 1 0.000006851 0.000006500 0.000014299 40 1 -0.000001538 -0.000005300 -0.000004622 41 1 0.000004658 0.000009814 0.000001763 42 1 0.000012563 0.000022796 -0.000003678 43 1 -0.000002486 0.000012893 -0.000018468 44 1 0.000000200 0.000008702 -0.000008743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038003 RMS 0.000016009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017192 RMS 0.000003721 Search for a local minimum. Step number 25 out of a maximum of 264 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 22 23 24 25 DE= -4.01D-07 DEPred=-3.32D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.95D-02 DXMaxT set to 2.89D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00081 0.00230 0.00330 0.00408 0.00672 Eigenvalues --- 0.01246 0.01606 0.01656 0.01831 0.02262 Eigenvalues --- 0.02328 0.02503 0.02659 0.02752 0.02808 Eigenvalues --- 0.03228 0.03232 0.03280 0.03284 0.03472 Eigenvalues --- 0.03496 0.03540 0.03610 0.03621 0.03685 Eigenvalues --- 0.03790 0.03817 0.03830 0.03833 0.03881 Eigenvalues --- 0.03920 0.03940 0.03963 0.03987 0.04004 Eigenvalues --- 0.04147 0.04178 0.04237 0.04244 0.04340 Eigenvalues --- 0.04358 0.04422 0.04508 0.04547 0.04662 Eigenvalues --- 0.04698 0.04714 0.04774 0.04837 0.04918 Eigenvalues --- 0.05047 0.05180 0.05275 0.05396 0.05579 Eigenvalues --- 0.05774 0.05843 0.06010 0.06355 0.06921 Eigenvalues --- 0.09444 0.09693 0.10146 0.10237 0.10785 Eigenvalues --- 0.10955 0.11756 0.12048 0.12402 0.12579 Eigenvalues --- 0.13462 0.13663 0.14142 0.14472 0.15096 Eigenvalues --- 0.15556 0.15732 0.16046 0.16391 0.17495 Eigenvalues --- 0.18435 0.22759 0.23742 0.23917 0.23921 Eigenvalues --- 0.24421 0.24424 0.25299 0.25920 0.26958 Eigenvalues --- 0.27812 0.27979 0.29482 0.29950 0.32207 Eigenvalues --- 0.32308 0.33158 0.33584 0.36802 0.37176 Eigenvalues --- 0.37221 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37239 0.37245 0.37260 0.38035 0.41178 Eigenvalues --- 0.43667 0.43960 0.46973 0.47129 0.50809 Eigenvalues --- 0.65492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.93520748D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14558 0.00207 -0.27855 0.22516 -0.09426 Iteration 1 RMS(Cart)= 0.00074022 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000172 ClnCor: largest displacement from symmetrization is 2.28D-07 for atom 37. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98903 0.00001 0.00007 0.00003 0.00010 3.98913 R2 3.87497 0.00000 -0.00001 0.00006 0.00005 3.87503 R3 3.87093 0.00000 -0.00010 0.00004 -0.00006 3.87087 R4 3.87348 -0.00001 -0.00007 0.00001 -0.00006 3.87343 R5 3.98743 -0.00001 -0.00011 0.00000 -0.00011 3.98732 R6 3.90736 -0.00001 -0.00001 -0.00003 -0.00004 3.90733 R7 3.92376 -0.00001 -0.00003 -0.00001 -0.00005 3.92371 R8 3.90806 -0.00001 -0.00011 -0.00003 -0.00015 3.90791 R9 3.90693 -0.00001 -0.00012 -0.00004 -0.00016 3.90676 R10 3.90711 -0.00001 -0.00006 -0.00004 -0.00010 3.90701 R11 2.76849 0.00001 0.00007 -0.00001 0.00006 2.76854 R12 2.76849 0.00001 0.00007 -0.00003 0.00003 2.76852 R13 2.53706 0.00001 0.00002 -0.00001 0.00001 2.53708 R14 2.64775 0.00000 -0.00002 -0.00001 -0.00003 2.64772 R15 2.04593 0.00000 0.00000 0.00000 -0.00001 2.04593 R16 2.67751 -0.00002 -0.00001 -0.00005 -0.00007 2.67744 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.67730 0.00000 0.00001 0.00000 0.00002 2.67732 R19 2.03958 0.00000 0.00001 0.00000 0.00000 2.03958 R20 2.64791 0.00000 -0.00001 0.00001 0.00000 2.64791 R21 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R22 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R23 2.67743 -0.00001 -0.00005 0.00000 -0.00005 2.67737 R24 2.69083 0.00001 0.00003 -0.00001 0.00002 2.69085 R25 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R26 2.67761 -0.00001 -0.00008 0.00001 -0.00007 2.67754 R27 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R28 2.69058 -0.00001 0.00003 -0.00002 0.00000 2.69058 R29 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 R30 2.66847 -0.00001 -0.00001 -0.00001 -0.00002 2.66845 R31 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R32 2.03516 0.00000 0.00001 -0.00001 0.00000 2.03515 R33 2.76849 0.00001 0.00007 -0.00001 0.00006 2.76854 R34 2.76849 0.00001 0.00007 -0.00003 0.00003 2.76852 R35 3.98903 0.00001 0.00007 0.00003 0.00010 3.98913 R36 2.64775 0.00000 -0.00002 -0.00001 -0.00003 2.64772 R37 2.04593 0.00000 0.00000 0.00000 -0.00001 2.04593 R38 3.98743 -0.00001 -0.00011 0.00000 -0.00011 3.98732 R39 2.64791 0.00000 -0.00001 0.00001 0.00000 2.64791 R40 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R41 3.87497 0.00000 -0.00001 0.00006 0.00005 3.87503 R42 3.87348 -0.00001 -0.00007 0.00001 -0.00006 3.87343 R43 3.87093 0.00000 -0.00010 0.00004 -0.00006 3.87087 R44 3.90736 -0.00001 -0.00001 -0.00003 -0.00004 3.90733 R45 3.92376 -0.00001 -0.00003 -0.00001 -0.00005 3.92371 R46 3.90806 -0.00001 -0.00011 -0.00003 -0.00015 3.90791 R47 3.90693 -0.00001 -0.00012 -0.00004 -0.00016 3.90676 R48 3.90711 -0.00001 -0.00006 -0.00004 -0.00010 3.90701 R49 2.67751 -0.00002 -0.00001 -0.00005 -0.00007 2.67744 R50 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R51 2.67730 0.00000 0.00001 0.00000 0.00002 2.67732 R52 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R53 2.03958 0.00000 0.00001 0.00000 0.00000 2.03958 R54 2.67743 -0.00001 -0.00005 0.00000 -0.00005 2.67737 R55 2.69083 0.00001 0.00003 -0.00001 0.00002 2.69085 R56 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R57 2.67761 -0.00001 -0.00008 0.00001 -0.00007 2.67754 R58 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R59 2.69058 -0.00001 0.00003 -0.00002 0.00000 2.69058 R60 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 R61 2.66847 -0.00001 -0.00001 -0.00001 -0.00002 2.66845 R62 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R63 2.03516 0.00000 0.00001 -0.00001 0.00000 2.03515 A1 1.25155 0.00000 0.00001 -0.00003 -0.00002 1.25153 A2 1.45593 0.00000 0.00005 -0.00004 0.00001 1.45594 A3 1.18218 0.00000 0.00008 -0.00003 0.00004 1.18222 A4 2.86254 0.00001 0.00060 0.00010 0.00070 2.86323 A5 2.55172 0.00000 -0.00068 -0.00006 -0.00074 2.55098 A6 1.92554 0.00000 -0.00043 -0.00003 -0.00045 1.92508 A7 1.74930 0.00000 0.00009 0.00004 0.00013 1.74943 A8 2.15988 0.00000 0.00055 0.00009 0.00065 2.16053 A9 1.26513 0.00000 0.00004 -0.00003 0.00000 1.26514 A10 1.45592 0.00000 0.00006 -0.00003 0.00003 1.45595 A11 2.72387 -0.00001 -0.00067 -0.00009 -0.00075 2.72312 A12 2.08778 0.00000 -0.00046 -0.00006 -0.00052 2.08725 A13 1.82961 0.00000 0.00002 -0.00001 0.00002 1.82963 A14 2.13224 0.00000 0.00046 0.00005 0.00051 2.13275 A15 1.25182 0.00000 0.00004 0.00000 0.00004 1.25186 A16 2.15389 0.00000 -0.00045 -0.00006 -0.00050 2.15339 A17 1.88826 0.00000 -0.00002 -0.00002 -0.00004 1.88822 A18 2.14675 0.00000 0.00043 0.00002 0.00044 2.14720 A19 2.77304 0.00000 0.00064 0.00003 0.00068 2.77372 A20 2.78348 0.00000 -0.00065 -0.00005 -0.00070 2.78278 A21 1.83031 0.00000 -0.00005 0.00001 -0.00005 1.83027 A22 2.08098 0.00000 0.00041 0.00004 0.00045 2.08143 A23 2.71370 0.00000 0.00062 0.00005 0.00068 2.71438 A24 2.79727 0.00000 -0.00068 -0.00003 -0.00072 2.79655 A25 2.14006 0.00000 -0.00052 -0.00002 -0.00054 2.13952 A26 1.91951 0.00000 0.00037 0.00006 0.00043 1.91994 A27 2.54202 0.00000 0.00060 0.00009 0.00069 2.54271 A28 2.87141 0.00000 -0.00058 -0.00004 -0.00062 2.87079 A29 2.16857 0.00000 -0.00060 -0.00003 -0.00064 2.16793 A30 1.75144 0.00000 -0.00020 0.00002 -0.00018 1.75126 A31 1.17556 0.00000 -0.00003 0.00001 -0.00001 1.17555 A32 1.17648 0.00000 0.00001 0.00002 0.00003 1.17651 A33 1.17526 0.00000 0.00004 0.00001 0.00005 1.17530 A34 1.17535 0.00000 0.00003 0.00000 0.00003 1.17538 A35 1.17650 0.00000 0.00002 0.00000 0.00002 1.17651 A36 1.86390 0.00000 0.00008 -0.00004 0.00004 1.86394 A37 2.20199 0.00000 -0.00006 0.00002 -0.00003 2.20196 A38 2.20206 0.00000 -0.00001 0.00000 -0.00001 2.20205 A39 1.55667 0.00000 -0.00010 0.00002 -0.00008 1.55659 A40 2.15278 0.00000 0.00006 0.00006 0.00011 2.15289 A41 2.11697 0.00000 -0.00008 0.00004 -0.00003 2.11694 A42 2.08853 0.00000 0.00002 -0.00001 0.00000 2.08854 A43 2.05884 0.00000 0.00007 -0.00005 0.00002 2.05887 A44 2.11849 0.00000 0.00003 0.00005 0.00008 2.11857 A45 2.08911 0.00000 0.00003 -0.00001 0.00002 2.08913 A46 2.09949 0.00000 -0.00003 -0.00004 -0.00007 2.09942 A47 2.08171 0.00000 0.00001 0.00005 0.00006 2.08176 A48 2.19883 0.00000 0.00005 0.00001 0.00006 2.19890 A49 2.05302 0.00000 0.00005 -0.00001 0.00004 2.05305 A50 2.11191 0.00000 0.00000 -0.00001 -0.00001 2.11190 A51 2.11219 0.00000 -0.00004 0.00003 -0.00001 2.11218 A52 2.11872 0.00000 0.00004 -0.00001 0.00003 2.11875 A53 2.08906 0.00000 -0.00001 0.00000 -0.00001 2.08906 A54 2.08191 0.00000 -0.00011 -0.00005 -0.00015 2.08176 A55 2.09943 0.00000 0.00011 0.00004 0.00016 2.09959 A56 1.55724 0.00000 -0.00003 0.00003 0.00000 1.55724 A57 2.15272 0.00000 0.00002 -0.00002 0.00000 2.15272 A58 2.11697 0.00000 -0.00007 0.00001 -0.00005 2.11692 A59 2.08853 0.00000 0.00007 0.00002 0.00010 2.08862 A60 2.05875 0.00000 -0.00001 -0.00004 -0.00005 2.05869 A61 2.17834 0.00000 0.00005 -0.00001 0.00004 2.17838 A62 1.88411 0.00000 0.00004 -0.00002 0.00002 1.88413 A63 2.20070 0.00000 -0.00002 0.00001 -0.00001 2.20068 A64 2.19831 0.00000 -0.00002 0.00001 0.00000 2.19830 A65 2.17741 0.00000 0.00003 -0.00005 -0.00002 2.17739 A66 1.88588 0.00000 -0.00003 0.00000 -0.00003 1.88586 A67 2.19839 0.00000 0.00001 0.00000 0.00001 2.19840 A68 2.19844 0.00000 0.00001 0.00000 0.00001 2.19845 A69 2.17945 0.00000 -0.00012 -0.00006 -0.00018 2.17927 A70 1.88388 0.00001 0.00005 0.00001 0.00006 1.88393 A71 2.20092 0.00000 -0.00002 0.00001 -0.00001 2.20092 A72 2.19832 0.00000 -0.00003 -0.00002 -0.00005 2.19827 A73 2.16475 0.00000 0.00003 -0.00002 0.00000 2.16475 A74 1.88565 0.00000 -0.00003 -0.00001 -0.00005 1.88561 A75 2.20092 0.00000 0.00000 -0.00001 -0.00001 2.20091 A76 2.19601 0.00000 0.00004 0.00002 0.00006 2.19607 A77 2.16491 0.00000 -0.00006 -0.00005 -0.00012 2.16480 A78 1.88518 -0.00001 -0.00003 0.00002 0.00000 1.88518 A79 2.20098 0.00000 0.00001 -0.00004 -0.00003 2.20094 A80 2.19642 0.00000 0.00002 0.00001 0.00003 2.19645 A81 2.20199 0.00000 -0.00006 0.00002 -0.00003 2.20196 A82 2.20206 0.00000 -0.00001 0.00000 -0.00001 2.20205 A83 1.86390 0.00000 0.00008 -0.00004 0.00004 1.86394 A84 1.55667 0.00000 -0.00010 0.00002 -0.00008 1.55659 A85 2.11697 0.00000 -0.00008 0.00004 -0.00003 2.11694 A86 2.08853 0.00000 0.00002 -0.00001 0.00000 2.08854 A87 2.15278 0.00000 0.00006 0.00006 0.00011 2.15289 A88 2.05884 0.00000 0.00007 -0.00005 0.00002 2.05887 A89 1.55724 0.00000 -0.00003 0.00003 0.00000 1.55724 A90 2.11697 0.00000 -0.00007 0.00001 -0.00005 2.11692 A91 2.08853 0.00000 0.00007 0.00002 0.00010 2.08862 A92 2.15272 0.00000 0.00002 -0.00002 0.00000 2.15272 A93 2.05875 0.00000 -0.00001 -0.00004 -0.00005 2.05869 A94 1.18218 0.00000 0.00008 -0.00003 0.00004 1.18222 A95 1.45593 0.00000 0.00005 -0.00004 0.00001 1.45594 A96 1.25155 0.00000 0.00001 -0.00003 -0.00002 1.25153 A97 2.86254 0.00001 0.00060 0.00010 0.00070 2.86323 A98 2.55172 0.00000 -0.00068 -0.00006 -0.00074 2.55098 A99 1.92554 0.00000 -0.00043 -0.00003 -0.00045 1.92508 A100 1.74930 0.00000 0.00009 0.00004 0.00013 1.74943 A101 2.15988 0.00000 0.00055 0.00009 0.00065 2.16053 A102 1.45592 0.00000 0.00006 -0.00003 0.00003 1.45595 A103 1.25182 0.00000 0.00004 0.00000 0.00004 1.25186 A104 1.91951 0.00000 0.00037 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0.00061 0.00008 0.00069 0.73641 D232 2.76261 0.00000 0.00000 0.00001 0.00002 2.76263 D233 -2.75602 0.00000 0.00002 0.00002 0.00003 -2.75599 D234 0.19551 0.00000 0.00078 0.00008 0.00086 0.19637 D235 -1.02522 0.00000 0.00059 0.00009 0.00068 -1.02454 D236 0.81318 0.00000 0.00057 0.00007 0.00064 0.81383 D237 -1.53406 0.00000 0.00078 0.00012 0.00089 -1.53317 D238 1.33501 0.00000 0.00041 0.00006 0.00048 1.33549 D239 -2.76118 0.00000 -0.00007 -0.00001 -0.00008 -2.76126 D240 2.76313 0.00000 -0.00005 -0.00001 -0.00006 2.76307 D241 1.01523 0.00000 0.00074 0.00008 0.00082 1.01605 D242 -0.20735 0.00000 0.00080 0.00011 0.00091 -0.20643 D243 -0.82270 0.00000 0.00064 0.00008 0.00072 -0.82197 D244 -1.34306 0.00000 0.00057 0.00000 0.00058 -1.34248 D245 -2.76297 0.00000 0.00003 0.00003 0.00006 -2.76291 D246 2.76137 0.00000 0.00005 0.00002 0.00007 2.76144 D247 -0.03706 0.00000 0.00000 0.00001 0.00001 -0.03704 D248 -3.06176 0.00000 -0.00007 -0.00002 -0.00009 -3.06185 D249 2.93332 0.00000 0.00001 0.00007 0.00008 2.93340 D250 -0.09138 0.00000 -0.00006 0.00003 -0.00003 -0.09141 D251 0.03699 0.00000 -0.00005 -0.00003 -0.00008 0.03691 D252 3.06167 0.00000 0.00002 0.00001 0.00003 3.06170 D253 -2.93405 0.00000 -0.00005 -0.00003 -0.00008 -2.93413 D254 0.09063 0.00000 0.00002 0.00001 0.00002 0.09066 D255 -0.01129 0.00000 0.00005 -0.00002 0.00003 -0.01126 D256 -3.12110 0.00000 0.00001 0.00006 0.00007 -3.12103 D257 3.11819 0.00000 0.00006 -0.00003 0.00003 3.11822 D258 0.00837 0.00000 0.00002 0.00005 0.00007 0.00844 D259 0.00712 0.00000 -0.00003 0.00003 0.00000 0.00711 D260 3.11294 0.00000 -0.00011 -0.00005 -0.00016 3.11278 D261 -3.12238 0.00000 -0.00004 0.00003 -0.00001 -3.12239 D262 -0.01655 0.00000 -0.00012 -0.00005 -0.00017 -0.01672 D263 0.01114 0.00000 -0.00005 0.00001 -0.00004 0.01110 D264 -3.11925 0.00001 0.00011 0.00009 0.00020 -3.11906 D265 3.12096 0.00000 -0.00001 -0.00007 -0.00008 3.12087 D266 -0.00944 0.00000 0.00015 0.00001 0.00016 -0.00928 D267 -0.00674 0.00000 0.00003 0.00001 0.00004 -0.00670 D268 -3.11268 0.00000 -0.00002 0.00003 0.00001 -3.11267 D269 3.12368 -0.00001 -0.00013 -0.00007 -0.00020 3.12348 D270 0.01774 0.00000 -0.00018 -0.00005 -0.00023 0.01751 D271 -0.00023 0.00000 0.00000 -0.00002 -0.00002 -0.00026 D272 -3.10618 0.00001 0.00008 0.00006 0.00014 -3.10604 D273 3.10583 0.00000 0.00006 -0.00005 0.00001 3.10584 D274 -0.00011 0.00000 0.00013 0.00004 0.00017 0.00006 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003814 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-6.468744D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136841 -0.402855 0.014328 2 6 0 0.585565 -0.328057 0.010510 3 6 0 1.399716 -0.605823 1.196418 4 6 0 2.218207 -1.740771 1.267706 5 6 0 2.628640 -2.386256 0.075090 6 6 0 2.220403 -1.814735 -1.155343 7 6 0 1.401921 -0.677421 -1.154757 8 6 0 4.668356 0.343720 -1.157142 9 6 0 5.208550 -0.264747 0.002727 10 6 0 4.677645 0.400682 1.135394 11 6 0 3.816239 1.435466 0.672363 12 6 0 3.810558 1.400680 -0.739279 13 6 0 -0.585565 0.328057 -0.010510 14 6 0 -1.399716 0.605823 -1.196418 15 6 0 -1.401921 0.677421 1.154757 16 26 0 -3.136841 0.402855 -0.014328 17 6 0 -2.218207 1.740771 -1.267706 18 6 0 -2.220403 1.814735 1.155343 19 6 0 -2.628640 2.386256 -0.075090 20 6 0 -4.668356 -0.343720 1.157142 21 6 0 -5.208550 0.264747 -0.002727 22 6 0 -4.677645 -0.400682 -1.135394 23 6 0 -3.816239 -1.435466 -0.672363 24 6 0 -3.810558 -1.400680 0.739279 25 1 0 1.230021 -0.044302 2.106388 26 1 0 2.666983 -2.031464 2.207813 27 1 0 3.317297 -3.216891 0.101209 28 1 0 2.670350 -2.162663 -2.075211 29 1 0 1.233732 -0.172706 -2.097667 30 1 0 4.861961 0.051461 -2.175762 31 1 0 5.880388 -1.106886 0.020876 32 1 0 4.879989 0.159948 2.165687 33 1 0 3.240732 2.105331 1.288731 34 1 0 3.230100 2.039265 -1.383572 35 1 0 -1.230021 0.044302 -2.106388 36 1 0 -1.233732 0.172706 2.097667 37 1 0 -2.666983 2.031464 -2.207813 38 1 0 -2.670350 2.162663 2.075211 39 1 0 -3.317297 3.216891 -0.101209 40 1 0 -4.861961 -0.051461 2.175762 41 1 0 -5.880388 1.106886 -0.020876 42 1 0 -4.879989 -0.159948 -2.165687 43 1 0 -3.240732 -2.105331 -1.288731 44 1 0 -3.230100 -2.039265 1.383572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.552374 0.000000 3 C 2.110956 1.465051 0.000000 4 C 2.050576 2.498364 1.401113 0.000000 5 C 2.048375 2.900777 2.436714 1.416842 0.000000 6 C 2.049729 2.498423 2.768714 2.424179 1.416778 7 C 2.109998 1.465039 2.352267 2.768640 2.436695 8 C 2.067669 4.299287 4.138222 4.028426 3.623755 9 C 2.076340 4.623425 4.006052 3.566647 3.340954 10 C 2.067979 4.305989 3.429518 3.263764 3.617967 11 C 2.067370 3.739695 3.206412 3.605082 4.046318 12 C 2.067500 3.735143 3.685802 4.053675 4.049816 13 C 3.793568 1.342563 2.504026 3.711472 4.207843 14 C 4.802466 2.504026 3.876928 4.966667 5.176574 15 C 4.802909 2.504075 3.081821 4.354967 5.176603 16 Fe 6.325272 3.793568 4.802466 5.908916 6.405303 17 C 5.908916 3.711472 4.966667 6.183140 6.505950 18 C 5.909288 3.711557 4.355002 5.688190 6.506035 19 C 6.405303 4.207843 5.176574 6.505950 7.102001 20 C 7.888638 5.377611 6.073856 7.027711 7.654341 21 C 8.372069 5.824377 6.772372 7.796975 8.273779 22 C 7.898610 5.386998 6.512583 7.424520 7.667436 23 C 7.062800 4.590049 5.602396 6.345993 6.557374 24 C 7.056030 4.583397 5.290343 6.061428 6.547960 25 H 2.853286 2.211006 1.082657 2.134925 3.401037 26 H 2.772094 3.473044 2.159013 1.081528 2.162372 27 H 2.821154 3.976926 3.419689 2.178909 1.079298 28 H 2.771409 3.473087 3.839508 3.399636 2.162297 29 H 2.852247 2.211032 3.326581 3.841062 3.400948 30 H 2.824701 4.817819 4.877578 4.696702 3.999566 31 H 2.832446 5.351806 4.659333 3.920199 3.494794 32 H 2.825538 4.829598 3.692992 3.391782 3.990279 33 H 2.815297 3.821667 3.278447 3.979761 4.692753 34 H 2.815453 3.813298 4.123487 4.726719 4.698371 35 H 4.875127 2.813585 4.271616 5.144053 5.055267 36 H 4.875806 2.813687 2.890226 4.033127 5.055395 37 H 6.674443 4.589920 5.923015 7.083366 7.264401 38 H 6.674773 4.589952 5.000222 6.307682 7.264464 39 H 7.400797 5.273658 6.208638 7.556066 8.171934 40 H 8.293136 5.868592 6.361999 7.335334 8.122389 41 H 9.142810 6.623337 7.577274 8.680831 9.198631 42 H 8.311500 5.885268 7.137034 8.041865 8.145983 43 H 6.728285 4.414440 5.473412 6.038898 6.032284 44 H 6.714954 4.401459 4.850256 5.457708 6.013100 6 7 8 9 10 6 C 0.000000 7 C 1.401212 0.000000 8 C 3.263648 3.422328 0.000000 9 C 3.559861 4.000062 1.416806 0.000000 10 C 4.024125 4.139742 2.293263 1.416895 0.000000 11 C 4.055984 3.692099 2.294582 2.297317 1.423796 12 C 3.611176 3.208217 1.423935 2.297520 2.294827 13 C 3.711557 2.504075 5.377611 5.824377 5.386998 14 C 4.355002 3.081821 6.073856 6.772372 6.512583 15 C 4.966753 3.876982 6.504191 6.775927 6.085892 16 Fe 5.909288 4.802909 7.888638 8.372069 7.898610 17 C 5.688190 4.354967 7.027711 7.796975 7.424520 18 C 6.183290 4.966753 7.413937 7.800135 7.041520 19 C 6.506035 5.176603 7.654341 8.273779 7.667436 20 C 7.413937 6.504191 9.643789 9.944455 9.375624 21 C 7.800135 6.775927 9.944455 10.430550 9.952419 22 C 7.041520 6.085892 9.375624 9.952419 9.660233 23 C 6.067797 5.294954 8.682676 9.125412 8.876119 24 C 6.335102 5.592890 8.861790 9.120151 8.686276 25 H 3.841117 3.326479 4.756400 4.505850 3.609287 26 H 3.399591 3.839361 4.579291 3.800428 3.332893 27 H 2.179023 3.419799 4.010829 3.507377 4.000865 28 H 1.081510 2.159187 3.334191 3.789772 4.572521 29 H 2.134890 1.082637 3.598322 4.496588 4.758360 30 H 3.391427 3.680434 1.077258 2.228436 3.334619 31 H 3.908968 4.650077 2.227332 1.077448 2.227444 32 H 4.690630 4.880932 3.334630 2.228613 1.077219 33 H 4.730907 4.134678 3.335218 3.338171 2.234739 34 H 3.990600 3.282526 2.234888 3.338347 3.335495 35 H 4.033104 2.890260 5.981769 6.782262 6.748086 36 H 5.144224 4.271727 6.742230 6.788456 5.993523 37 H 6.307732 5.000296 7.599973 8.496063 8.232863 38 H 7.083476 5.923020 8.222728 8.500857 7.614516 39 H 7.556095 6.208594 8.552237 9.209922 8.566172 40 H 8.022797 7.121826 10.104027 10.304503 9.606814 41 H 8.685948 7.582972 10.637176 11.173472 10.644610 42 H 7.360345 6.383742 9.614663 10.319478 10.127182 43 H 5.470487 4.859126 8.280630 8.743339 8.652004 44 H 6.017017 5.454664 8.632465 8.733068 8.279334 11 12 13 14 15 11 C 0.000000 12 C 1.412082 0.000000 13 C 4.590049 4.583397 0.000000 14 C 5.602396 5.290343 1.465051 0.000000 15 C 5.294954 5.592890 1.465039 2.352267 0.000000 16 Fe 7.062800 7.056030 2.552374 2.110956 2.109998 17 C 6.345993 6.061428 2.498364 1.401113 2.768640 18 C 6.067797 6.335102 2.498423 2.768714 1.401212 19 C 6.557374 6.547960 2.900777 2.436714 2.436695 20 C 8.682676 8.861790 4.299287 4.138222 3.422328 21 C 9.125412 9.120151 4.623425 4.006052 4.000062 22 C 8.876119 8.686276 4.305989 3.429518 4.139742 23 C 8.264700 8.137336 3.739695 3.206412 3.692099 24 C 8.137336 8.253191 3.735143 3.685802 3.208217 25 H 3.306761 4.104262 2.813585 4.271616 2.890260 26 H 3.962070 4.666125 4.589920 5.923015 5.000296 27 H 4.713765 4.719288 5.273658 6.208638 6.208594 28 H 4.669985 3.972682 4.589952 5.000222 5.923020 29 H 4.114441 3.310709 2.813687 2.890226 4.271727 30 H 3.334790 2.233679 5.868592 6.361999 7.121826 31 H 3.338967 3.339149 6.623337 7.577274 7.582972 32 H 2.233501 3.334955 5.885268 7.137034 6.383742 33 H 1.076957 2.221274 4.414440 5.473412 4.859126 34 H 2.221487 1.076957 4.401459 4.850256 5.454664 35 H 5.926342 5.395941 2.211006 1.082657 3.326479 36 H 5.397061 5.916168 2.211032 3.326581 1.082637 37 H 7.119185 6.671808 3.473044 2.159013 3.839361 38 H 6.676274 7.106627 3.473087 3.839508 2.159187 39 H 7.393187 7.383229 3.976926 3.419689 3.419799 40 H 8.932095 9.263842 4.817819 4.877578 3.680434 41 H 9.726927 9.721977 5.351806 4.659333 4.650077 42 H 9.285702 8.944038 4.829598 3.692992 4.880932 43 H 8.135353 7.893966 3.821667 3.278447 4.134678 44 H 7.888629 8.118533 3.813298 4.123487 3.282526 16 17 18 19 20 16 Fe 0.000000 17 C 2.050576 0.000000 18 C 2.049729 2.424179 0.000000 19 C 2.048375 1.416842 1.416778 0.000000 20 C 2.067669 4.028426 3.263648 3.623755 0.000000 21 C 2.076340 3.566647 3.559861 3.340954 1.416806 22 C 2.067979 3.263764 4.024125 3.617967 2.293263 23 C 2.067370 3.605082 4.055984 4.046318 2.294582 24 C 2.067500 4.053675 3.611176 4.049816 1.423935 25 H 4.875127 5.144053 4.033104 5.055267 5.981769 26 H 6.674443 7.083366 6.307732 7.264401 7.599973 27 H 7.400797 7.556066 7.556095 8.171934 8.552237 28 H 6.674773 6.307682 7.083476 7.264464 8.222728 29 H 4.875806 4.033127 5.144224 5.055395 6.742230 30 H 8.293136 7.335334 8.022797 8.122389 10.104027 31 H 9.142810 8.680831 8.685948 9.198631 10.637176 32 H 8.311500 8.041865 7.360345 8.145983 9.614663 33 H 6.728285 6.038898 5.470487 6.032284 8.280630 34 H 6.714954 5.457708 6.017017 6.013100 8.632465 35 H 2.853286 2.134925 3.841117 3.401037 4.756400 36 H 2.852247 3.841062 2.134890 3.400948 3.598322 37 H 2.772094 1.081528 3.399591 2.162372 4.579291 38 H 2.771409 3.399636 1.081510 2.162297 3.334191 39 H 2.821154 2.178909 2.179023 1.079298 4.010829 40 H 2.824701 4.696702 3.391427 3.999566 1.077258 41 H 2.832446 3.920199 3.908968 3.494794 2.227332 42 H 2.825538 3.391782 4.690630 3.990279 3.334630 43 H 2.815297 3.979761 4.730907 4.692753 3.335218 44 H 2.815453 4.726719 3.990600 4.698371 2.234888 21 22 23 24 25 21 C 0.000000 22 C 1.416895 0.000000 23 C 2.297317 1.423796 0.000000 24 C 2.297520 2.294827 1.412082 0.000000 25 H 6.782262 6.748086 5.926342 5.395941 0.000000 26 H 8.496063 8.232863 7.119185 6.671808 2.454376 27 H 9.209922 8.566172 7.393187 7.383229 4.294506 28 H 8.500857 7.614516 6.676274 7.106627 4.903853 29 H 6.788456 5.993523 5.397061 5.916168 4.206017 30 H 10.304503 9.606814 8.932095 9.263842 5.615779 31 H 11.173472 10.644610 9.726927 9.721977 5.206185 32 H 10.319478 10.127182 9.285702 8.944038 3.656160 33 H 8.743339 8.652004 8.135353 7.893966 3.054905 34 H 8.733068 8.279334 7.888629 8.118533 4.530055 35 H 4.505850 3.609287 3.306761 4.104262 4.879256 36 H 4.496588 4.758360 4.114441 3.310709 2.473307 37 H 3.800428 3.332893 3.962070 4.666125 6.173149 38 H 3.789772 4.572521 4.669985 3.972682 4.481580 39 H 3.507377 4.000865 4.713765 4.719288 6.015560 40 H 2.228436 3.334619 3.334790 2.233679 6.092381 41 H 1.077448 2.227444 3.338967 3.339149 7.510552 42 H 2.228613 1.077219 2.233501 3.334955 7.456288 43 H 3.338171 2.234739 1.076957 2.221274 5.980159 44 H 3.338347 3.335495 2.221487 1.076957 4.939131 26 27 28 29 30 26 H 0.000000 27 H 2.503183 0.000000 28 H 4.285034 2.503346 0.000000 29 H 4.903707 4.294573 2.454446 0.000000 30 H 5.326559 4.272319 3.116988 3.635986 0.000000 31 H 3.995435 3.320844 3.976504 5.191563 2.684060 32 H 3.114717 4.255246 5.316225 5.619790 4.342842 33 H 4.276327 5.453633 5.464175 4.548097 4.341598 34 H 5.457653 5.462541 4.295100 3.064022 2.691077 35 H 6.173149 6.015560 4.481580 2.473307 6.092381 36 H 4.481749 6.015569 6.173226 4.879397 7.445427 37 H 8.028470 8.287847 6.789360 4.481749 7.785014 38 H 6.789360 8.287834 8.028544 6.173226 8.903014 39 H 8.287847 9.244044 8.287834 6.015569 9.012435 40 H 7.785014 9.012435 8.903014 7.445427 10.653686 41 H 9.374105 10.164022 9.382183 7.520713 11.007067 42 H 8.921147 9.037655 7.811957 6.114113 9.744250 43 H 6.865302 6.795236 5.963449 4.940673 8.431620 44 H 5.954412 6.774929 6.840594 5.960610 9.084132 31 32 33 34 35 31 H 0.000000 32 H 2.684378 0.000000 33 H 4.346675 2.690861 0.000000 34 H 4.346811 4.341798 2.673141 0.000000 35 H 7.510552 7.456288 5.980159 4.939131 0.000000 36 H 7.520713 6.114113 4.940673 5.960610 4.206017 37 H 9.374105 8.921147 6.865302 5.954412 2.454376 38 H 9.382183 7.811957 5.963449 6.840594 4.903853 39 H 10.164022 9.037655 6.795236 6.774929 4.294506 40 H 11.007067 9.744250 8.431620 9.084132 5.615779 41 H 11.967388 11.021046 9.268591 9.258902 5.206185 42 H 11.021046 10.682711 9.111016 8.439301 3.656160 43 H 9.268591 9.111016 8.147537 7.684942 3.054905 44 H 9.258902 8.439301 7.684942 8.125619 4.530055 36 37 38 39 40 36 H 0.000000 37 H 4.903707 0.000000 38 H 2.454446 4.285034 0.000000 39 H 4.294573 2.503183 2.503346 0.000000 40 H 3.635986 5.326559 3.116988 4.272319 0.000000 41 H 5.191563 3.995435 3.976504 3.320844 2.684060 42 H 5.619790 3.114717 5.316225 4.255246 4.342842 43 H 4.548097 4.276327 5.464175 5.453633 4.341598 44 H 3.064022 5.457653 4.295100 5.462541 2.691077 41 42 43 44 41 H 0.000000 42 H 2.684378 0.000000 43 H 4.346675 2.690861 0.000000 44 H 4.346811 4.341798 2.673141 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136841 -0.402855 0.014328 2 6 0 0.585565 -0.328057 0.010510 3 6 0 1.399716 -0.605823 1.196418 4 6 0 2.218207 -1.740771 1.267706 5 6 0 2.628640 -2.386256 0.075090 6 6 0 2.220403 -1.814735 -1.155343 7 6 0 1.401921 -0.677421 -1.154757 8 6 0 4.668356 0.343720 -1.157142 9 6 0 5.208550 -0.264747 0.002727 10 6 0 4.677645 0.400682 1.135394 11 6 0 3.816239 1.435466 0.672363 12 6 0 3.810558 1.400680 -0.739279 13 6 0 -0.585565 0.328057 -0.010510 14 6 0 -1.399716 0.605823 -1.196418 15 6 0 -1.401921 0.677421 1.154757 16 26 0 -3.136841 0.402855 -0.014328 17 6 0 -2.218207 1.740771 -1.267706 18 6 0 -2.220403 1.814735 1.155343 19 6 0 -2.628640 2.386256 -0.075090 20 6 0 -4.668356 -0.343720 1.157142 21 6 0 -5.208550 0.264747 -0.002727 22 6 0 -4.677645 -0.400682 -1.135394 23 6 0 -3.816239 -1.435466 -0.672363 24 6 0 -3.810558 -1.400680 0.739279 25 1 0 1.230021 -0.044302 2.106388 26 1 0 2.666983 -2.031464 2.207813 27 1 0 3.317297 -3.216891 0.101209 28 1 0 2.670350 -2.162663 -2.075211 29 1 0 1.233732 -0.172706 -2.097667 30 1 0 4.861961 0.051461 -2.175762 31 1 0 5.880388 -1.106886 0.020876 32 1 0 4.879989 0.159948 2.165687 33 1 0 3.240732 2.105331 1.288731 34 1 0 3.230100 2.039265 -1.383572 35 1 0 -1.230021 0.044302 -2.106388 36 1 0 -1.233732 0.172706 2.097667 37 1 0 -2.666983 2.031464 -2.207813 38 1 0 -2.670350 2.162663 2.075211 39 1 0 -3.317297 3.216891 -0.101209 40 1 0 -4.861961 -0.051461 2.175762 41 1 0 -5.880388 1.106886 -0.020876 42 1 0 -4.879989 -0.159948 -2.165687 43 1 0 -3.240732 -2.105331 -1.288731 44 1 0 -3.230100 -2.039265 1.383572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6624434 0.1105863 0.1061743 Standard basis: def2TZVPP (5D, 7F) There are 626 symmetry adapted cartesian basis functions of AG symmetry. There are 626 symmetry adapted cartesian basis functions of AU symmetry. There are 545 symmetry adapted basis functions of AG symmetry. There are 545 symmetry adapted basis functions of AU symmetry. 1090 basis functions, 1722 primitive gaussians, 1252 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2959.4026130055 Hartrees. NAtoms= 44 NActive= 44 NUniq= 22 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 2959.3572530795 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67386 LenP2D= 142110. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1090 RedAO= T EigKep= 5.33D-06 NBF= 545 545 NBsUse= 1090 1.00D-06 EigRej= -1.00D+00 NBFU= 545 545 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000020 -0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(RwB97XD) = -3377.89440612 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0025 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 79401 NPrTT= 230843 LenC2= 67386 LenP2D= 142110. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 26 -0.000002890 0.000005465 -0.000012270 2 6 -0.000007017 -0.000001160 0.000000236 3 6 0.000000893 -0.000010257 -0.000009471 4 6 0.000010880 -0.000019223 -0.000012575 5 6 -0.000003008 -0.000005208 -0.000005900 6 6 -0.000005059 0.000010263 -0.000013647 7 6 0.000004090 0.000009713 0.000008657 8 6 0.000005665 -0.000008989 0.000002276 9 6 0.000000798 -0.000005438 0.000001789 10 6 0.000006680 -0.000011343 0.000002274 11 6 -0.000000174 -0.000011382 0.000010563 12 6 -0.000003237 0.000012117 0.000022293 13 6 0.000007017 0.000001160 -0.000000236 14 6 -0.000000893 0.000010257 0.000009471 15 6 -0.000004090 -0.000009713 -0.000008657 16 26 0.000002890 -0.000005465 0.000012270 17 6 -0.000010880 0.000019223 0.000012575 18 6 0.000005059 -0.000010263 0.000013647 19 6 0.000003008 0.000005208 0.000005900 20 6 -0.000005665 0.000008989 -0.000002276 21 6 -0.000000798 0.000005438 -0.000001789 22 6 -0.000006680 0.000011343 -0.000002274 23 6 0.000000174 0.000011382 -0.000010563 24 6 0.000003237 -0.000012117 -0.000022293 25 1 -0.000003524 -0.000014912 0.000002541 26 1 -0.000009727 -0.000015205 -0.000007575 27 1 -0.000004853 -0.000004686 -0.000015903 28 1 0.000000535 0.000003200 -0.000007060 29 1 0.000003383 0.000008893 -0.000002304 30 1 0.000000543 0.000006922 0.000003768 31 1 -0.000003139 -0.000008604 -0.000001615 32 1 -0.000006581 -0.000020300 0.000004675 33 1 0.000002932 -0.000012284 0.000015417 34 1 0.000003373 -0.000002505 0.000009327 35 1 0.000003524 0.000014912 -0.000002541 36 1 -0.000003383 -0.000008893 0.000002304 37 1 0.000009727 0.000015205 0.000007575 38 1 -0.000000535 -0.000003200 0.000007060 39 1 0.000004853 0.000004686 0.000015903 40 1 -0.000000543 -0.000006922 -0.000003768 41 1 0.000003139 0.000008604 0.000001615 42 1 0.000006581 0.000020300 -0.000004675 43 1 -0.000002932 0.000012284 -0.000015417 44 1 -0.000003373 0.000002505 -0.000009327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022293 RMS 0.000008780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005708 RMS 0.000001180 Search for a local minimum. Step number 26 out of a maximum of 264 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 22 23 24 25 26 DE= -9.15D-08 DEPred=-6.47D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.79D-03 DXMaxT set to 2.89D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00085 0.00230 0.00289 0.00408 0.00674 Eigenvalues --- 0.01297 0.01606 0.01653 0.01926 0.02257 Eigenvalues --- 0.02262 0.02454 0.02503 0.02642 0.02752 Eigenvalues --- 0.03139 0.03229 0.03280 0.03280 0.03310 Eigenvalues --- 0.03491 0.03496 0.03540 0.03610 0.03631 Eigenvalues --- 0.03685 0.03795 0.03824 0.03833 0.03881 Eigenvalues --- 0.03920 0.03937 0.03963 0.03980 0.03987 Eigenvalues --- 0.04139 0.04147 0.04219 0.04238 0.04274 Eigenvalues --- 0.04358 0.04400 0.04507 0.04551 0.04662 Eigenvalues --- 0.04700 0.04714 0.04783 0.04837 0.04911 Eigenvalues --- 0.05048 0.05147 0.05203 0.05274 0.05579 Eigenvalues --- 0.05773 0.05843 0.06007 0.06356 0.06936 Eigenvalues --- 0.09269 0.09691 0.10088 0.10151 0.10846 Eigenvalues --- 0.10958 0.11756 0.12124 0.12404 0.12632 Eigenvalues --- 0.13456 0.13665 0.14140 0.14419 0.15099 Eigenvalues --- 0.15483 0.15680 0.16048 0.16393 0.17554 Eigenvalues --- 0.18435 0.22759 0.23669 0.23917 0.24005 Eigenvalues --- 0.24383 0.24422 0.25282 0.25922 0.26955 Eigenvalues --- 0.27811 0.27996 0.29486 0.30076 0.32194 Eigenvalues --- 0.32307 0.33174 0.33583 0.36801 0.37168 Eigenvalues --- 0.37223 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37234 Eigenvalues --- 0.37238 0.37245 0.37268 0.38168 0.41163 Eigenvalues --- 0.43668 0.43963 0.46116 0.47132 0.50808 Eigenvalues --- 0.65462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.32264451D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.57129 -0.56614 -0.07089 0.10241 -0.03666 Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 ClnCor: largest displacement from symmetrization is 1.43D-07 for atom 37. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98913 0.00000 0.00002 0.00001 0.00003 3.98915 R2 3.87503 0.00000 0.00001 0.00001 0.00002 3.87505 R3 3.87087 0.00000 -0.00002 0.00003 0.00001 3.87088 R4 3.87343 0.00000 -0.00004 0.00001 -0.00003 3.87340 R5 3.98732 0.00000 -0.00006 -0.00003 -0.00008 3.98723 R6 3.90733 0.00000 -0.00002 -0.00001 -0.00003 3.90730 R7 3.92371 0.00000 -0.00002 0.00000 -0.00001 3.92370 R8 3.90791 0.00000 -0.00002 0.00001 -0.00001 3.90790 R9 3.90676 0.00000 -0.00002 0.00000 -0.00002 3.90674 R10 3.90701 0.00000 -0.00002 0.00000 -0.00002 3.90699 R11 2.76854 0.00000 0.00000 0.00000 0.00000 2.76855 R12 2.76852 0.00000 -0.00001 0.00002 0.00000 2.76853 R13 2.53708 0.00000 0.00000 0.00000 0.00000 2.53708 R14 2.64772 0.00000 0.00000 0.00002 0.00001 2.64773 R15 2.04593 0.00000 0.00000 0.00001 0.00001 2.04593 R16 2.67744 0.00000 -0.00004 0.00001 -0.00002 2.67742 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.67732 0.00000 0.00001 0.00000 0.00001 2.67733 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R20 2.64791 0.00000 0.00001 0.00000 0.00001 2.64792 R21 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R22 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R23 2.67737 0.00000 -0.00001 0.00000 0.00000 2.67737 R24 2.69085 0.00001 0.00001 0.00001 0.00003 2.69088 R25 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R26 2.67754 0.00000 0.00000 -0.00001 0.00000 2.67754 R27 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R28 2.69058 0.00000 -0.00001 0.00001 0.00000 2.69058 R29 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 R30 2.66845 0.00000 0.00000 0.00000 0.00000 2.66845 R31 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R32 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R33 2.76854 0.00000 0.00000 0.00000 0.00000 2.76855 R34 2.76852 0.00000 -0.00001 0.00002 0.00000 2.76853 R35 3.98913 0.00000 0.00002 0.00001 0.00003 3.98915 R36 2.64772 0.00000 0.00000 0.00002 0.00001 2.64773 R37 2.04593 0.00000 0.00000 0.00001 0.00001 2.04593 R38 3.98732 0.00000 -0.00006 -0.00003 -0.00008 3.98723 R39 2.64791 0.00000 0.00001 0.00000 0.00001 2.64792 R40 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R41 3.87503 0.00000 0.00001 0.00001 0.00002 3.87505 R42 3.87343 0.00000 -0.00004 0.00001 -0.00003 3.87340 R43 3.87087 0.00000 -0.00002 0.00003 0.00001 3.87088 R44 3.90733 0.00000 -0.00002 -0.00001 -0.00003 3.90730 R45 3.92371 0.00000 -0.00002 0.00000 -0.00001 3.92370 R46 3.90791 0.00000 -0.00002 0.00001 -0.00001 3.90790 R47 3.90676 0.00000 -0.00002 0.00000 -0.00002 3.90674 R48 3.90701 0.00000 -0.00002 0.00000 -0.00002 3.90699 R49 2.67744 0.00000 -0.00004 0.00001 -0.00002 2.67742 R50 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R51 2.67732 0.00000 0.00001 0.00000 0.00001 2.67733 R52 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R53 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R54 2.67737 0.00000 -0.00001 0.00000 0.00000 2.67737 R55 2.69085 0.00001 0.00001 0.00001 0.00003 2.69088 R56 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R57 2.67754 0.00000 0.00000 -0.00001 0.00000 2.67754 R58 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R59 2.69058 0.00000 -0.00001 0.00001 0.00000 2.69058 R60 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 R61 2.66845 0.00000 0.00000 0.00000 0.00000 2.66845 R62 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R63 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 A1 1.25153 0.00000 -0.00001 0.00000 -0.00001 1.25151 A2 1.45594 0.00000 -0.00001 -0.00001 -0.00001 1.45593 A3 1.18222 0.00000 0.00000 0.00000 0.00000 1.18222 A4 2.86323 0.00000 0.00001 0.00001 0.00002 2.86325 A5 2.55098 0.00000 0.00001 0.00000 0.00001 2.55098 A6 1.92508 0.00000 0.00001 0.00000 0.00001 1.92509 A7 1.74943 0.00000 0.00001 0.00000 0.00001 1.74944 A8 2.16053 0.00000 0.00000 0.00000 0.00000 2.16053 A9 1.26514 0.00000 0.00000 0.00000 -0.00001 1.26513 A10 1.45595 0.00000 0.00001 0.00000 0.00001 1.45596 A11 2.72312 0.00000 -0.00001 -0.00001 -0.00001 2.72311 A12 2.08725 0.00000 -0.00001 -0.00001 -0.00002 2.08723 A13 1.82963 0.00000 -0.00002 0.00000 -0.00002 1.82961 A14 2.13275 0.00000 -0.00002 0.00000 -0.00002 2.13273 A15 1.25186 0.00000 0.00002 0.00000 0.00002 1.25188 A16 2.15339 0.00000 0.00000 0.00000 0.00000 2.15338 A17 1.88822 0.00000 -0.00003 0.00000 -0.00003 1.88819 A18 2.14720 0.00000 -0.00004 0.00000 -0.00004 2.14716 A19 2.77372 0.00000 -0.00004 0.00000 -0.00004 2.77368 A20 2.78278 0.00000 0.00003 0.00000 0.00003 2.78281 A21 1.83027 0.00000 0.00000 0.00000 0.00000 1.83027 A22 2.08143 0.00000 -0.00002 0.00000 -0.00002 2.08141 A23 2.71438 0.00000 -0.00003 0.00000 -0.00003 2.71435 A24 2.79655 0.00000 0.00003 0.00000 0.00004 2.79659 A25 2.13952 0.00000 0.00002 0.00000 0.00003 2.13955 A26 1.91994 0.00000 0.00000 0.00000 0.00000 1.91994 A27 2.54271 0.00000 -0.00001 0.00000 -0.00001 2.54270 A28 2.87079 0.00000 0.00002 0.00000 0.00002 2.87081 A29 2.16793 0.00000 0.00002 0.00000 0.00002 2.16795 A30 1.75126 0.00000 0.00001 -0.00001 0.00001 1.75127 A31 1.17555 0.00000 0.00000 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0.00000 -0.00003 0.00000 -0.00004 -2.93417 D254 0.09066 0.00000 -0.00001 -0.00001 -0.00002 0.09064 D255 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D256 -3.12103 0.00000 0.00005 0.00000 0.00005 -3.12098 D257 3.11822 0.00000 -0.00004 0.00001 -0.00002 3.11820 D258 0.00844 0.00000 0.00002 0.00001 0.00003 0.00848 D259 0.00711 0.00000 0.00000 0.00000 0.00001 0.00712 D260 3.11278 0.00000 -0.00006 -0.00001 -0.00007 3.11271 D261 -3.12239 0.00000 0.00004 -0.00001 0.00003 -3.12236 D262 -0.01672 0.00000 -0.00003 -0.00002 -0.00005 -0.01677 D263 0.01110 0.00000 0.00000 0.00000 0.00000 0.01110 D264 -3.11906 0.00000 0.00008 0.00002 0.00010 -3.11896 D265 3.12087 0.00000 -0.00006 0.00000 -0.00006 3.12082 D266 -0.00928 0.00000 0.00003 0.00002 0.00004 -0.00924 D267 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00669 D268 -3.11267 0.00000 0.00003 -0.00001 0.00002 -3.11265 D269 3.12348 0.00000 -0.00008 -0.00002 -0.00010 3.12338 D270 0.01751 0.00000 -0.00005 -0.00003 -0.00008 0.01743 D271 -0.00026 0.00000 0.00000 0.00000 -0.00001 -0.00026 D272 -3.10604 0.00000 0.00006 0.00001 0.00007 -3.10597 D273 3.10584 0.00000 -0.00003 0.00001 -0.00002 3.10582 D274 0.00006 0.00000 0.00004 0.00002 0.00005 0.00011 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-5.354496D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.111 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0506 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0484 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0497 -DE/DX = 0.0 ! ! R5 R(1,7) 2.11 -DE/DX = 0.0 ! ! R6 R(1,8) 2.0677 -DE/DX = 0.0 ! ! R7 R(1,9) 2.0763 -DE/DX = 0.0 ! ! R8 R(1,10) 2.068 -DE/DX = 0.0 ! ! R9 R(1,11) 2.0674 -DE/DX = 0.0 ! ! R10 R(1,12) 2.0675 -DE/DX = 0.0 ! ! R11 R(2,3) 1.4651 -DE/DX = 0.0 ! ! R12 R(2,7) 1.465 -DE/DX = 0.0 ! ! R13 R(2,13) 1.3426 -DE/DX = 0.0 ! ! R14 R(3,4) 1.4011 -DE/DX = 0.0 ! ! R15 R(3,25) 1.0827 -DE/DX = 0.0 ! ! R16 R(4,5) 1.4168 -DE/DX = 0.0 ! ! R17 R(4,26) 1.0815 -DE/DX = 0.0 ! ! R18 R(5,6) 1.4168 -DE/DX = 0.0 ! ! R19 R(5,27) 1.0793 -DE/DX = 0.0 ! ! R20 R(6,7) 1.4012 -DE/DX = 0.0 ! ! R21 R(6,28) 1.0815 -DE/DX = 0.0 ! ! R22 R(7,29) 1.0826 -DE/DX = 0.0 ! ! R23 R(8,9) 1.4168 -DE/DX = 0.0 ! ! R24 R(8,12) 1.4239 -DE/DX = 0.0 ! ! R25 R(8,30) 1.0773 -DE/DX = 0.0 ! ! R26 R(9,10) 1.4169 -DE/DX = 0.0 ! ! R27 R(9,31) 1.0774 -DE/DX = 0.0 ! ! R28 R(10,11) 1.4238 -DE/DX = 0.0 ! ! R29 R(10,32) 1.0772 -DE/DX = 0.0 ! ! R30 R(11,12) 1.4121 -DE/DX = 0.0 ! ! R31 R(11,33) 1.077 -DE/DX = 0.0 ! ! R32 R(12,34) 1.077 -DE/DX = 0.0 ! ! R33 R(13,14) 1.4651 -DE/DX = 0.0 ! ! R34 R(13,15) 1.465 -DE/DX = 0.0 ! ! R35 R(14,16) 2.111 -DE/DX = 0.0 ! ! R36 R(14,17) 1.4011 -DE/DX = 0.0 ! ! R37 R(14,35) 1.0827 -DE/DX = 0.0 ! ! R38 R(15,16) 2.11 -DE/DX = 0.0 ! ! R39 R(15,18) 1.4012 -DE/DX = 0.0 ! ! R40 R(15,36) 1.0826 -DE/DX = 0.0 ! ! R41 R(16,17) 2.0506 -DE/DX = 0.0 ! ! R42 R(16,18) 2.0497 -DE/DX = 0.0 ! ! R43 R(16,19) 2.0484 -DE/DX = 0.0 ! ! R44 R(16,20) 2.0677 -DE/DX = 0.0 ! ! R45 R(16,21) 2.0763 -DE/DX = 0.0 ! ! R46 R(16,22) 2.068 -DE/DX = 0.0 ! ! R47 R(16,23) 2.0674 -DE/DX = 0.0 ! ! R48 R(16,24) 2.0675 -DE/DX = 0.0 ! ! R49 R(17,19) 1.4168 -DE/DX = 0.0 ! ! R50 R(17,37) 1.0815 -DE/DX = 0.0 ! ! R51 R(18,19) 1.4168 -DE/DX = 0.0 ! ! R52 R(18,38) 1.0815 -DE/DX = 0.0 ! ! R53 R(19,39) 1.0793 -DE/DX = 0.0 ! ! R54 R(20,21) 1.4168 -DE/DX = 0.0 ! ! R55 R(20,24) 1.4239 -DE/DX = 0.0 ! ! R56 R(20,40) 1.0773 -DE/DX = 0.0 ! ! R57 R(21,22) 1.4169 -DE/DX = 0.0 ! ! R58 R(21,41) 1.0774 -DE/DX = 0.0 ! ! R59 R(22,23) 1.4238 -DE/DX = 0.0 ! ! R60 R(22,42) 1.0772 -DE/DX = 0.0 ! ! R61 R(23,24) 1.4121 -DE/DX = 0.0 ! ! R62 R(23,43) 1.077 -DE/DX = 0.0 ! ! R63 R(24,44) 1.077 -DE/DX = 0.0 ! ! A1 A(3,1,5) 71.7071 -DE/DX = 0.0 ! ! A2 A(3,1,6) 83.4192 -DE/DX = 0.0 ! ! A3 A(3,1,7) 67.7362 -DE/DX = 0.0 ! ! A4 A(3,1,8) 164.0511 -DE/DX = 0.0 ! ! A5 A(3,1,9) 146.1602 -DE/DX = 0.0 ! ! A6 A(3,1,10) 110.2992 -DE/DX = 0.0 ! ! A7 A(3,1,11) 100.2352 -DE/DX = 0.0 ! ! A8 A(3,1,12) 123.7893 -DE/DX = 0.0 ! ! A9 A(4,1,6) 72.4871 -DE/DX = 0.0 ! ! A10 A(4,1,7) 83.4201 -DE/DX = 0.0 ! ! A11 A(4,1,8) 156.0232 -DE/DX = 0.0 ! ! A12 A(4,1,9) 119.5908 -DE/DX = 0.0 ! ! A13 A(4,1,10) 104.83 -DE/DX = 0.0 ! ! A14 A(4,1,11) 122.1975 -DE/DX = 0.0 ! ! A15 A(5,1,7) 71.7261 -DE/DX = 0.0 ! ! A16 A(5,1,8) 123.3801 -DE/DX = 0.0 ! ! A17 A(5,1,9) 108.1869 -DE/DX = 0.0 ! ! A18 A(5,1,10) 123.0253 -DE/DX = 0.0 ! ! A19 A(5,1,11) 158.9222 -DE/DX = 0.0 ! ! A20 A(5,1,12) 159.4416 -DE/DX = 0.0 ! ! A21 A(6,1,8) 104.8665 -DE/DX = 0.0 ! ! A22 A(6,1,9) 119.2573 -DE/DX = 0.0 ! ! A23 A(6,1,10) 155.5223 -DE/DX = 0.0 ! ! A24 A(6,1,11) 160.2308 -DE/DX = 0.0 ! ! A25 A(6,1,12) 122.5857 -DE/DX = 0.0 ! ! A26 A(7,1,8) 110.0047 -DE/DX = 0.0 ! ! A27 A(7,1,9) 145.6863 -DE/DX = 0.0 ! ! A28 A(7,1,10) 164.4843 -DE/DX = 0.0 ! ! A29 A(7,1,11) 124.2135 -DE/DX = 0.0 ! ! A30 A(7,1,12) 100.34 -DE/DX = 0.0 ! ! A31 A(8,1,10) 67.3541 -DE/DX = 0.0 ! ! A32 A(8,1,11) 67.4093 -DE/DX = 0.0 ! ! A33 A(9,1,11) 67.3399 -DE/DX = 0.0 ! ! A34 A(9,1,12) 67.3442 -DE/DX = 0.0 ! ! A35 A(10,1,12) 67.4093 -DE/DX = 0.0 ! ! A36 A(3,2,7) 106.796 -DE/DX = 0.0 ! ! A37 A(3,2,13) 126.163 -DE/DX = 0.0 ! ! A38 A(7,2,13) 126.1683 -DE/DX = 0.0 ! ! A39 A(1,3,2) 89.1858 -DE/DX = 0.0 ! ! A40 A(1,3,25) 123.3515 -DE/DX = 0.0 ! ! A41 A(2,3,4) 121.2918 -DE/DX = 0.0 ! ! A42 A(2,3,25) 119.6643 -DE/DX = 0.0 ! ! A43 A(4,3,25) 117.9644 -DE/DX = 0.0 ! ! A44 A(1,4,26) 121.3849 -DE/DX = 0.0 ! ! A45 A(3,4,5) 119.6982 -DE/DX = 0.0 ! ! A46 A(3,4,26) 120.2881 -DE/DX = 0.0 ! ! A47 A(5,4,26) 119.2763 -DE/DX = 0.0 ! ! A48 A(1,5,27) 125.9876 -DE/DX = 0.0 ! ! A49 A(4,5,6) 117.6314 -DE/DX = 0.0 ! ! A50 A(4,5,27) 121.0029 -DE/DX = 0.0 ! ! A51 A(6,5,27) 121.0192 -DE/DX = 0.0 ! ! A52 A(1,6,28) 121.3955 -DE/DX = 0.0 ! ! A53 A(5,6,7) 119.6942 -DE/DX = 0.0 ! ! A54 A(5,6,28) 119.276 -DE/DX = 0.0 ! ! A55 A(7,6,28) 120.2975 -DE/DX = 0.0 ! ! A56 A(1,7,2) 89.2232 -DE/DX = 0.0 ! ! A57 A(1,7,29) 123.3418 -DE/DX = 0.0 ! ! A58 A(2,7,6) 121.2904 -DE/DX = 0.0 ! ! A59 A(2,7,29) 119.6693 -DE/DX = 0.0 ! ! A60 A(6,7,29) 117.9545 -DE/DX = 0.0 ! ! A61 A(1,8,30) 124.8121 -DE/DX = 0.0 ! ! A62 A(9,8,12) 107.9526 -DE/DX = 0.0 ! ! A63 A(9,8,30) 126.0899 -DE/DX = 0.0 ! ! A64 A(12,8,30) 125.9535 -DE/DX = 0.0 ! ! A65 A(1,9,31) 124.7552 -DE/DX = 0.0 ! ! A66 A(8,9,10) 108.0517 -DE/DX = 0.0 ! ! A67 A(8,9,31) 125.9588 -DE/DX = 0.0 ! ! A68 A(10,9,31) 125.9619 -DE/DX = 0.0 ! ! A69 A(1,10,32) 124.8628 -DE/DX = 0.0 ! ! A70 A(9,10,11) 107.9415 -DE/DX = 0.0 ! ! A71 A(9,10,32) 126.1032 -DE/DX = 0.0 ! ! A72 A(11,10,32) 125.9518 -DE/DX = 0.0 ! ! A73 A(1,11,33) 124.0309 -DE/DX = 0.0 ! ! A74 A(10,11,12) 108.0374 -DE/DX = 0.0 ! ! A75 A(10,11,33) 126.1028 -DE/DX = 0.0 ! ! A76 A(12,11,33) 125.8254 -DE/DX = 0.0 ! ! A77 A(1,12,34) 124.0337 -DE/DX = 0.0 ! ! A78 A(8,12,11) 108.0127 -DE/DX = 0.0 ! ! A79 A(8,12,34) 126.1048 -DE/DX = 0.0 ! ! A80 A(11,12,34) 125.8474 -DE/DX = 0.0 ! ! A81 A(2,13,14) 126.163 -DE/DX = 0.0 ! ! A82 A(2,13,15) 126.1683 -DE/DX = 0.0 ! ! A83 A(14,13,15) 106.796 -DE/DX = 0.0 ! ! A84 A(13,14,16) 89.1858 -DE/DX = 0.0 ! ! A85 A(13,14,17) 121.2918 -DE/DX = 0.0 ! ! A86 A(13,14,35) 119.6643 -DE/DX = 0.0 ! ! A87 A(16,14,35) 123.3515 -DE/DX = 0.0 ! ! A88 A(17,14,35) 117.9644 -DE/DX = 0.0 ! ! A89 A(13,15,16) 89.2232 -DE/DX = 0.0 ! ! A90 A(13,15,18) 121.2904 -DE/DX = 0.0 ! ! A91 A(13,15,36) 119.6693 -DE/DX = 0.0 ! ! A92 A(16,15,36) 123.3418 -DE/DX = 0.0 ! ! A93 A(18,15,36) 117.9545 -DE/DX = 0.0 ! ! A94 A(14,16,15) 67.7362 -DE/DX = 0.0 ! ! A95 A(14,16,18) 83.4192 -DE/DX = 0.0 ! ! A96 A(14,16,19) 71.7071 -DE/DX = 0.0 ! ! A97 A(14,16,20) 164.0511 -DE/DX = 0.0 ! ! A98 A(14,16,21) 146.1602 -DE/DX = 0.0 ! ! A99 A(14,16,22) 110.2992 -DE/DX = 0.0 ! ! A100 A(14,16,23) 100.2352 -DE/DX = 0.0 ! ! A101 A(14,16,24) 123.7893 -DE/DX = 0.0 ! ! A102 A(15,16,17) 83.4201 -DE/DX = 0.0 ! ! A103 A(15,16,19) 71.7261 -DE/DX = 0.0 ! ! A104 A(15,16,20) 110.0047 -DE/DX = 0.0 ! ! A105 A(15,16,21) 145.6863 -DE/DX = 0.0 ! ! A106 A(15,16,22) 164.4843 -DE/DX = 0.0 ! ! A107 A(15,16,23) 124.2135 -DE/DX = 0.0 ! ! A108 A(15,16,24) 100.34 -DE/DX = 0.0 ! ! A109 A(17,16,18) 72.4871 -DE/DX = 0.0 ! ! A110 A(17,16,20) 156.0232 -DE/DX = 0.0 ! ! A111 A(17,16,21) 119.5908 -DE/DX = 0.0 ! ! A112 A(17,16,22) 104.83 -DE/DX = 0.0 ! ! A113 A(17,16,23) 122.1975 -DE/DX = 0.0 ! ! A114 A(18,16,20) 104.8665 -DE/DX = 0.0 ! ! A115 A(18,16,21) 119.2573 -DE/DX = 0.0 ! ! A116 A(18,16,22) 155.5223 -DE/DX = 0.0 ! ! A117 A(18,16,23) 160.2308 -DE/DX = 0.0 ! ! A118 A(18,16,24) 122.5857 -DE/DX = 0.0 ! ! A119 A(19,16,20) 123.3801 -DE/DX = 0.0 ! ! A120 A(19,16,21) 108.1869 -DE/DX = 0.0 ! ! A121 A(19,16,22) 123.0253 -DE/DX = 0.0 ! ! A122 A(19,16,23) 158.9222 -DE/DX = 0.0 ! ! A123 A(19,16,24) 159.4416 -DE/DX = 0.0 ! ! A124 A(20,16,22) 67.3541 -DE/DX = 0.0 ! ! A125 A(20,16,23) 67.4093 -DE/DX = 0.0 ! ! A126 A(21,16,23) 67.3399 -DE/DX = 0.0 ! ! A127 A(21,16,24) 67.3442 -DE/DX = 0.0 ! ! A128 A(22,16,24) 67.4093 -DE/DX = 0.0 ! ! A129 A(14,17,19) 119.6982 -DE/DX = 0.0 ! ! A130 A(14,17,37) 120.2881 -DE/DX = 0.0 ! ! A131 A(16,17,37) 121.3849 -DE/DX = 0.0 ! ! A132 A(19,17,37) 119.2763 -DE/DX = 0.0 ! ! A133 A(15,18,19) 119.6942 -DE/DX = 0.0 ! ! A134 A(15,18,38) 120.2975 -DE/DX = 0.0 ! ! A135 A(16,18,38) 121.3955 -DE/DX = 0.0 ! ! A136 A(19,18,38) 119.276 -DE/DX = 0.0 ! ! A137 A(16,19,39) 125.9876 -DE/DX = 0.0 ! ! A138 A(17,19,18) 117.6314 -DE/DX = 0.0 ! ! A139 A(17,19,39) 121.0029 -DE/DX = 0.0 ! ! A140 A(18,19,39) 121.0192 -DE/DX = 0.0 ! ! A141 A(16,20,40) 124.8121 -DE/DX = 0.0 ! ! A142 A(21,20,24) 107.9526 -DE/DX = 0.0 ! ! A143 A(21,20,40) 126.0899 -DE/DX = 0.0 ! ! A144 A(24,20,40) 125.9535 -DE/DX = 0.0 ! ! A145 A(16,21,41) 124.7552 -DE/DX = 0.0 ! ! A146 A(20,21,22) 108.0517 -DE/DX = 0.0 ! ! A147 A(20,21,41) 125.9588 -DE/DX = 0.0 ! ! A148 A(22,21,41) 125.9619 -DE/DX = 0.0 ! ! A149 A(16,22,42) 124.8628 -DE/DX = 0.0 ! ! A150 A(21,22,23) 107.9415 -DE/DX = 0.0 ! ! A151 A(21,22,42) 126.1032 -DE/DX = 0.0 ! ! A152 A(23,22,42) 125.9518 -DE/DX = 0.0 ! ! A153 A(16,23,43) 124.0309 -DE/DX = 0.0 ! ! A154 A(22,23,24) 108.0374 -DE/DX = 0.0 ! ! A155 A(22,23,43) 126.1028 -DE/DX = 0.0 ! ! A156 A(24,23,43) 125.8254 -DE/DX = 0.0 ! ! A157 A(16,24,44) 124.0337 -DE/DX = 0.0 ! ! A158 A(20,24,23) 108.0127 -DE/DX = 0.0 ! ! A159 A(20,24,44) 126.1048 -DE/DX = 0.0 ! ! A160 A(23,24,44) 125.8474 -DE/DX = 0.0 ! ! A161 L(4,1,12,6,-1) 195.0729 -DE/DX = 0.0 ! ! A162 L(17,16,24,15,-1) 183.76 -DE/DX = 0.0 ! ! A163 L(4,1,12,6,-2) 164.9223 -DE/DX = 0.0 ! ! A164 L(17,16,24,15,-2) 200.1668 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -93.9416 -DE/DX = 0.0 ! ! D2 D(5,1,3,25) 140.3825 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -54.1738 -DE/DX = 0.0 ! ! D4 D(6,1,3,25) -179.8497 -DE/DX = 0.0 ! ! D5 D(7,1,3,2) -16.7397 -DE/DX = 0.0 ! ! D6 D(7,1,3,25) -142.4156 -DE/DX = 0.0 ! ! D7 D(8,1,3,2) 68.2541 -DE/DX = 0.0 ! ! D8 D(8,1,3,25) -57.4219 -DE/DX = 0.0 ! ! D9 D(9,1,3,2) 170.4781 -DE/DX = 0.0 ! ! D10 D(9,1,3,25) 44.8021 -DE/DX = 0.0 ! ! D11 D(10,1,3,2) 146.7344 -DE/DX = 0.0 ! ! D12 D(10,1,3,25) 21.0584 -DE/DX = 0.0 ! ! D13 D(11,1,3,2) 106.181 -DE/DX = 0.0 ! ! D14 D(11,1,3,25) -19.4949 -DE/DX = 0.0 ! ! D15 D(12,1,3,2) 70.9342 -DE/DX = 0.0 ! ! D16 D(12,1,3,25) -54.7417 -DE/DX = 0.0 ! ! D17 D(6,1,4,26) 143.3454 -DE/DX = 0.0 ! ! D18 D(7,1,4,26) -177.9156 -DE/DX = 0.0 ! ! D19 D(8,1,4,26) 56.0647 -DE/DX = 0.0 ! ! D20 D(9,1,4,26) 29.1301 -DE/DX = 0.0 ! ! D21 D(10,1,4,26) -11.3028 -DE/DX = 0.0 ! ! D22 D(11,1,4,26) -51.3149 -DE/DX = 0.0 ! ! D23 D(26,4,12,34) -150.7998 -DE/DX = 0.0 ! ! D24 D(3,1,5,27) -144.0536 -DE/DX = 0.0 ! ! D25 D(7,1,5,27) 144.07 -DE/DX = 0.0 ! ! D26 D(8,1,5,27) 41.7211 -DE/DX = 0.0 ! ! D27 D(9,1,5,27) 0.258 -DE/DX = 0.0 ! ! D28 D(10,1,5,27) -41.291 -DE/DX = 0.0 ! ! D29 D(11,1,5,27) -73.7677 -DE/DX = 0.0 ! ! D30 D(12,1,5,27) 74.08 -DE/DX = 0.0 ! ! D31 D(3,1,6,28) 177.9297 -DE/DX = 0.0 ! ! D32 D(4,1,6,28) -143.3533 -DE/DX = 0.0 ! ! D33 D(8,1,6,28) 11.8142 -DE/DX = 0.0 ! ! D34 D(9,1,6,28) -28.7238 -DE/DX = 0.0 ! ! D35 D(10,1,6,28) -55.9529 -DE/DX = 0.0 ! ! D36 D(11,1,6,28) 75.9329 -DE/DX = 0.0 ! ! D37 D(12,1,6,28) 51.7245 -DE/DX = 0.0 ! ! D38 D(3,1,7,2) 16.7397 -DE/DX = 0.0 ! ! D39 D(3,1,7,29) 142.4474 -DE/DX = 0.0 ! ! D40 D(4,1,7,2) 54.1497 -DE/DX = 0.0 ! ! D41 D(4,1,7,29) 179.8575 -DE/DX = 0.0 ! ! D42 D(5,1,7,2) 93.914 -DE/DX = 0.0 ! ! D43 D(5,1,7,29) -140.3783 -DE/DX = 0.0 ! ! D44 D(8,1,7,2) -146.3241 -DE/DX = 0.0 ! ! D45 D(8,1,7,29) -20.6164 -DE/DX = 0.0 ! ! D46 D(9,1,7,2) -170.3899 -DE/DX = 0.0 ! ! D47 D(9,1,7,29) -44.6822 -DE/DX = 0.0 ! ! D48 D(10,1,7,2) -69.0578 -DE/DX = 0.0 ! ! D49 D(10,1,7,29) 56.6499 -DE/DX = 0.0 ! ! D50 D(11,1,7,2) -70.6135 -DE/DX = 0.0 ! ! D51 D(11,1,7,29) 55.0942 -DE/DX = 0.0 ! ! D52 D(12,1,7,2) -105.6835 -DE/DX = 0.0 ! ! D53 D(12,1,7,29) 20.0243 -DE/DX = 0.0 ! ! D54 D(3,1,8,30) -116.9924 -DE/DX = 0.0 ! ! D55 D(4,1,8,30) 83.0863 -DE/DX = 0.0 ! ! D56 D(5,1,8,30) 42.6629 -DE/DX = 0.0 ! ! D57 D(6,1,8,30) 2.8329 -DE/DX = 0.0 ! ! D58 D(7,1,8,30) -38.1453 -DE/DX = 0.0 ! ! D59 D(10,1,8,30) 158.2774 -DE/DX = 0.0 ! ! D60 D(11,1,8,30) -157.9228 -DE/DX = 0.0 ! ! D61 D(3,1,9,31) 84.3602 -DE/DX = 0.0 ! ! D62 D(4,1,9,31) 43.0099 -DE/DX = 0.0 ! ! D63 D(5,1,9,31) 0.2871 -DE/DX = 0.0 ! ! D64 D(6,1,9,31) -42.4856 -DE/DX = 0.0 ! ! D65 D(7,1,9,31) -83.7365 -DE/DX = 0.0 ! ! D66 D(11,1,9,31) 158.2833 -DE/DX = 0.0 ! ! D67 D(12,1,9,31) -158.2772 -DE/DX = 0.0 ! ! D68 D(3,1,10,32) 38.6749 -DE/DX = 0.0 ! ! D69 D(4,1,10,32) -2.2664 -DE/DX = 0.0 ! ! D70 D(5,1,10,32) -42.1934 -DE/DX = 0.0 ! ! D71 D(6,1,10,32) -82.4959 -DE/DX = 0.0 ! ! D72 D(7,1,10,32) 118.437 -DE/DX = 0.0 ! ! D73 D(8,1,10,32) -158.2871 -DE/DX = 0.0 ! ! D74 D(12,1,10,32) 157.9066 -DE/DX = 0.0 ! ! D75 D(3,1,11,33) -11.251 -DE/DX = 0.0 ! ! D76 D(4,1,11,33) -46.6289 -DE/DX = 0.0 ! ! D77 D(5,1,11,33) -76.5181 -DE/DX = 0.0 ! ! D78 D(6,1,11,33) 87.8439 -DE/DX = 0.0 ! ! D79 D(7,1,11,33) 58.7019 -DE/DX = 0.0 ! ! D80 D(8,1,11,33) 158.2085 -DE/DX = 0.0 ! ! D81 D(9,1,11,33) -158.312 -DE/DX = 0.0 ! ! D82 D(3,1,12,34) -58.2156 -DE/DX = 0.0 ! ! D83 D(5,1,12,34) 76.9184 -DE/DX = 0.0 ! ! D84 D(6,1,12,34) 47.0955 -DE/DX = 0.0 ! ! D85 D(7,1,12,34) 11.8278 -DE/DX = 0.0 ! ! D86 D(9,1,12,34) 158.303 -DE/DX = 0.0 ! ! D87 D(10,1,12,34) -158.2186 -DE/DX = 0.0 ! ! D88 D(7,2,3,1) 23.6409 -DE/DX = 0.0 ! ! D89 D(7,2,3,4) -39.8236 -DE/DX = 0.0 ! ! D90 D(7,2,3,25) 152.2985 -DE/DX = 0.0 ! ! D91 D(13,2,3,1) -146.1541 -DE/DX = 0.0 ! ! D92 D(13,2,3,4) 150.3813 -DE/DX = 0.0 ! ! D93 D(13,2,3,25) -17.4965 -DE/DX = 0.0 ! ! D94 D(3,2,7,1) -23.6521 -DE/DX = 0.0 ! ! D95 D(3,2,7,6) 39.8316 -DE/DX = 0.0 ! ! D96 D(3,2,7,29) -152.3267 -DE/DX = 0.0 ! ! D97 D(13,2,7,1) 146.1423 -DE/DX = 0.0 ! ! D98 D(13,2,7,6) -150.3741 -DE/DX = 0.0 ! ! D99 D(13,2,7,29) 17.4676 -DE/DX = 0.0 ! ! D100 D(3,2,13,14) 180.0 -DE/DX = 0.0 ! ! D101 D(3,2,13,15) -12.1283 -DE/DX = 0.0 ! ! D102 D(7,2,13,14) 12.1283 -DE/DX = 0.0 ! ! D103 D(7,2,13,15) 180.0 -DE/DX = 0.0 ! ! D104 D(2,3,4,5) 21.3533 -DE/DX = 0.0 ! ! D105 D(2,3,4,26) -168.5536 -DE/DX = 0.0 ! ! D106 D(25,3,4,5) -170.5696 -DE/DX = 0.0 ! ! D107 D(25,3,4,26) -0.4766 -DE/DX = 0.0 ! ! D108 D(3,4,5,6) 2.1224 -DE/DX = 0.0 ! ! D109 D(3,4,5,27) 175.4314 -DE/DX = 0.0 ! ! D110 D(26,4,5,6) -168.0712 -DE/DX = 0.0 ! ! D111 D(26,4,5,27) 5.2377 -DE/DX = 0.0 ! ! D112 D(4,5,6,7) -2.1147 -DE/DX = 0.0 ! ! D113 D(4,5,6,28) 168.1134 -DE/DX = 0.0 ! ! D114 D(27,5,6,7) -175.4225 -DE/DX = 0.0 ! ! D115 D(27,5,6,28) -5.1943 -DE/DX = 0.0 ! ! D116 D(5,6,7,2) -21.3693 -DE/DX = 0.0 ! ! D117 D(5,6,7,29) 170.5875 -DE/DX = 0.0 ! ! D118 D(28,6,7,2) 168.5038 -DE/DX = 0.0 ! ! D119 D(28,6,7,29) 0.4606 -DE/DX = 0.0 ! ! D120 D(12,8,9,10) 0.645 -DE/DX = 0.0 ! ! D121 D(12,8,9,31) 178.8221 -DE/DX = 0.0 ! ! D122 D(30,8,9,10) -178.6609 -DE/DX = 0.0 ! ! D123 D(30,8,9,31) -0.4838 -DE/DX = 0.0 ! ! D124 D(9,8,12,11) -0.4075 -DE/DX = 0.0 ! ! D125 D(9,8,12,34) -178.3492 -DE/DX = 0.0 ! ! D126 D(30,8,12,11) 178.8996 -DE/DX = 0.0 ! ! D127 D(30,8,12,34) 0.9579 -DE/DX = 0.0 ! ! D128 D(8,9,10,11) -0.6359 -DE/DX = 0.0 ! ! D129 D(8,9,10,32) 178.7087 -DE/DX = 0.0 ! ! D130 D(31,9,10,11) -178.8129 -DE/DX = 0.0 ! ! D131 D(31,9,10,32) 0.5317 -DE/DX = 0.0 ! ! D132 D(9,10,11,12) 0.3837 -DE/DX = 0.0 ! ! D133 D(9,10,11,33) 178.3428 -DE/DX = 0.0 ! ! D134 D(32,10,11,12) -178.9622 -DE/DX = 0.0 ! ! D135 D(32,10,11,33) -1.0031 -DE/DX = 0.0 ! ! D136 D(10,11,12,8) 0.0146 -DE/DX = 0.0 ! ! D137 D(10,11,12,34) 177.963 -DE/DX = 0.0 ! ! D138 D(33,11,12,8) -177.9516 -DE/DX = 0.0 ! ! D139 D(33,11,12,34) -0.0032 -DE/DX = 0.0 ! ! D140 D(2,13,14,16) 146.1541 -DE/DX = 0.0 ! ! D141 D(2,13,14,17) -150.3813 -DE/DX = 0.0 ! ! D142 D(2,13,14,35) 17.4965 -DE/DX = 0.0 ! ! D143 D(15,13,14,16) -23.6409 -DE/DX = 0.0 ! ! D144 D(15,13,14,17) 39.8236 -DE/DX = 0.0 ! ! D145 D(15,13,14,35) -152.2985 -DE/DX = 0.0 ! ! D146 D(2,13,15,16) -146.1423 -DE/DX = 0.0 ! ! D147 D(2,13,15,18) 150.3741 -DE/DX = 0.0 ! ! D148 D(2,13,15,36) -17.4676 -DE/DX = 0.0 ! ! D149 D(14,13,15,16) 23.6521 -DE/DX = 0.0 ! ! D150 D(14,13,15,18) -39.8316 -DE/DX = 0.0 ! ! D151 D(14,13,15,36) 152.3267 -DE/DX = 0.0 ! ! D152 D(13,14,16,15) 16.7397 -DE/DX = 0.0 ! ! D153 D(13,14,16,18) 54.1738 -DE/DX = 0.0 ! ! D154 D(13,14,16,19) 93.9416 -DE/DX = 0.0 ! ! D155 D(13,14,16,20) -68.2541 -DE/DX = 0.0 ! ! D156 D(13,14,16,21) -170.4781 -DE/DX = 0.0 ! ! D157 D(13,14,16,22) -146.7344 -DE/DX = 0.0 ! ! D158 D(13,14,16,23) -106.181 -DE/DX = 0.0 ! ! D159 D(13,14,16,24) -70.9342 -DE/DX = 0.0 ! ! D160 D(35,14,16,15) 142.4156 -DE/DX = 0.0 ! ! D161 D(35,14,16,18) 179.8497 -DE/DX = 0.0 ! ! D162 D(35,14,16,19) -140.3825 -DE/DX = 0.0 ! ! D163 D(35,14,16,20) 57.4219 -DE/DX = 0.0 ! ! D164 D(35,14,16,21) -44.8021 -DE/DX = 0.0 ! ! D165 D(35,14,16,22) -21.0584 -DE/DX = 0.0 ! ! D166 D(35,14,16,23) 19.4949 -DE/DX = 0.0 ! ! D167 D(35,14,16,24) 54.7417 -DE/DX = 0.0 ! ! D168 D(13,14,17,19) -21.3533 -DE/DX = 0.0 ! ! D169 D(13,14,17,37) 168.5536 -DE/DX = 0.0 ! ! D170 D(35,14,17,19) 170.5696 -DE/DX = 0.0 ! ! D171 D(35,14,17,37) 0.4766 -DE/DX = 0.0 ! ! D172 D(13,15,16,14) -16.7397 -DE/DX = 0.0 ! ! D173 D(13,15,16,17) -54.1497 -DE/DX = 0.0 ! ! D174 D(13,15,16,19) -93.914 -DE/DX = 0.0 ! ! D175 D(13,15,16,20) 146.3241 -DE/DX = 0.0 ! ! D176 D(13,15,16,21) 170.3899 -DE/DX = 0.0 ! ! D177 D(13,15,16,22) 69.0578 -DE/DX = 0.0 ! ! D178 D(13,15,16,23) 70.6135 -DE/DX = 0.0 ! ! D179 D(13,15,16,24) 105.6835 -DE/DX = 0.0 ! ! D180 D(36,15,16,14) -142.4474 -DE/DX = 0.0 ! ! D181 D(36,15,16,17) -179.8575 -DE/DX = 0.0 ! ! D182 D(36,15,16,19) 140.3783 -DE/DX = 0.0 ! ! D183 D(36,15,16,20) 20.6164 -DE/DX = 0.0 ! ! D184 D(36,15,16,21) 44.6822 -DE/DX = 0.0 ! ! D185 D(36,15,16,22) -56.6499 -DE/DX = 0.0 ! ! D186 D(36,15,16,23) -55.0942 -DE/DX = 0.0 ! ! D187 D(36,15,16,24) -20.0243 -DE/DX = 0.0 ! ! D188 D(13,15,18,19) 21.3693 -DE/DX = 0.0 ! ! D189 D(13,15,18,38) -168.5038 -DE/DX = 0.0 ! ! D190 D(36,15,18,19) -170.5875 -DE/DX = 0.0 ! ! D191 D(36,15,18,38) -0.4606 -DE/DX = 0.0 ! ! D192 D(15,16,17,37) 177.9156 -DE/DX = 0.0 ! ! D193 D(18,16,17,37) -143.3454 -DE/DX = 0.0 ! ! D194 D(20,16,17,37) -56.0647 -DE/DX = 0.0 ! ! D195 D(21,16,17,37) -29.1301 -DE/DX = 0.0 ! ! D196 D(22,16,17,37) 11.3028 -DE/DX = 0.0 ! ! D197 D(23,16,17,37) 51.3149 -DE/DX = 0.0 ! ! D198 D(37,17,24,44) 150.7998 -DE/DX = 0.0 ! ! D199 D(14,16,18,38) -177.9297 -DE/DX = 0.0 ! ! D200 D(17,16,18,38) 143.3533 -DE/DX = 0.0 ! ! D201 D(20,16,18,38) -11.8142 -DE/DX = 0.0 ! ! D202 D(21,16,18,38) 28.7238 -DE/DX = 0.0 ! ! D203 D(22,16,18,38) 55.9529 -DE/DX = 0.0 ! ! D204 D(23,16,18,38) -75.9329 -DE/DX = 0.0 ! ! D205 D(24,16,18,38) -51.7245 -DE/DX = 0.0 ! ! D206 D(14,16,19,39) 144.0536 -DE/DX = 0.0 ! ! D207 D(15,16,19,39) -144.07 -DE/DX = 0.0 ! ! D208 D(20,16,19,39) -41.7211 -DE/DX = 0.0 ! ! D209 D(21,16,19,39) -0.258 -DE/DX = 0.0 ! ! D210 D(22,16,19,39) 41.291 -DE/DX = 0.0 ! ! D211 D(23,16,19,39) 73.7677 -DE/DX = 0.0 ! ! D212 D(24,16,19,39) -74.08 -DE/DX = 0.0 ! ! D213 D(14,16,20,40) 116.9924 -DE/DX = 0.0 ! ! D214 D(15,16,20,40) 38.1453 -DE/DX = 0.0 ! ! D215 D(17,16,20,40) -83.0863 -DE/DX = 0.0 ! ! D216 D(18,16,20,40) -2.8329 -DE/DX = 0.0 ! ! D217 D(19,16,20,40) -42.6629 -DE/DX = 0.0 ! ! D218 D(22,16,20,40) -158.2774 -DE/DX = 0.0 ! ! D219 D(23,16,20,40) 157.9228 -DE/DX = 0.0 ! ! D220 D(14,16,21,41) -84.3602 -DE/DX = 0.0 ! ! D221 D(15,16,21,41) 83.7365 -DE/DX = 0.0 ! ! D222 D(17,16,21,41) -43.0099 -DE/DX = 0.0 ! ! D223 D(18,16,21,41) 42.4856 -DE/DX = 0.0 ! ! D224 D(19,16,21,41) -0.2871 -DE/DX = 0.0 ! ! D225 D(23,16,21,41) -158.2833 -DE/DX = 0.0 ! ! D226 D(24,16,21,41) 158.2772 -DE/DX = 0.0 ! ! D227 D(14,16,22,42) -38.6749 -DE/DX = 0.0 ! ! D228 D(15,16,22,42) -118.437 -DE/DX = 0.0 ! ! D229 D(17,16,22,42) 2.2664 -DE/DX = 0.0 ! ! D230 D(18,16,22,42) 82.4959 -DE/DX = 0.0 ! ! D231 D(19,16,22,42) 42.1934 -DE/DX = 0.0 ! ! D232 D(20,16,22,42) 158.2871 -DE/DX = 0.0 ! ! D233 D(24,16,22,42) -157.9066 -DE/DX = 0.0 ! ! D234 D(14,16,23,43) 11.251 -DE/DX = 0.0 ! ! D235 D(15,16,23,43) -58.7019 -DE/DX = 0.0 ! ! D236 D(17,16,23,43) 46.6289 -DE/DX = 0.0 ! ! D237 D(18,16,23,43) -87.8439 -DE/DX = 0.0 ! ! D238 D(19,16,23,43) 76.5181 -DE/DX = 0.0 ! ! D239 D(20,16,23,43) -158.2085 -DE/DX = 0.0 ! ! D240 D(21,16,23,43) 158.312 -DE/DX = 0.0 ! ! D241 D(14,16,24,44) 58.2156 -DE/DX = 0.0 ! ! D242 D(15,16,24,44) -11.8278 -DE/DX = 0.0 ! ! D243 D(18,16,24,44) -47.0955 -DE/DX = 0.0 ! ! D244 D(19,16,24,44) -76.9184 -DE/DX = 0.0 ! ! D245 D(21,16,24,44) -158.303 -DE/DX = 0.0 ! ! D246 D(22,16,24,44) 158.2186 -DE/DX = 0.0 ! ! D247 D(14,17,19,18) -2.1224 -DE/DX = 0.0 ! ! D248 D(14,17,19,39) -175.4314 -DE/DX = 0.0 ! ! D249 D(37,17,19,18) 168.0712 -DE/DX = 0.0 ! ! D250 D(37,17,19,39) -5.2377 -DE/DX = 0.0 ! ! D251 D(15,18,19,17) 2.1147 -DE/DX = 0.0 ! ! D252 D(15,18,19,39) 175.4225 -DE/DX = 0.0 ! ! D253 D(38,18,19,17) -168.1134 -DE/DX = 0.0 ! ! D254 D(38,18,19,39) 5.1943 -DE/DX = 0.0 ! ! D255 D(24,20,21,22) -0.645 -DE/DX = 0.0 ! ! D256 D(24,20,21,41) -178.8221 -DE/DX = 0.0 ! ! D257 D(40,20,21,22) 178.6609 -DE/DX = 0.0 ! ! D258 D(40,20,21,41) 0.4838 -DE/DX = 0.0 ! ! D259 D(21,20,24,23) 0.4075 -DE/DX = 0.0 ! ! D260 D(21,20,24,44) 178.3492 -DE/DX = 0.0 ! ! D261 D(40,20,24,23) -178.8996 -DE/DX = 0.0 ! ! D262 D(40,20,24,44) -0.9579 -DE/DX = 0.0 ! ! D263 D(20,21,22,23) 0.6359 -DE/DX = 0.0 ! ! D264 D(20,21,22,42) -178.7087 -DE/DX = 0.0 ! ! D265 D(41,21,22,23) 178.8129 -DE/DX = 0.0 ! ! D266 D(41,21,22,42) -0.5317 -DE/DX = 0.0 ! ! D267 D(21,22,23,24) -0.3837 -DE/DX = 0.0 ! ! D268 D(21,22,23,43) -178.3428 -DE/DX = 0.0 ! ! D269 D(42,22,23,24) 178.9622 -DE/DX = 0.0 ! ! D270 D(42,22,23,43) 1.0031 -DE/DX = 0.0 ! ! D271 D(22,23,24,20) -0.0146 -DE/DX = 0.0 ! ! D272 D(22,23,24,44) -177.963 -DE/DX = 0.0 ! ! D273 D(43,23,24,20) 177.9516 -DE/DX = 0.0 ! ! D274 D(43,23,24,44) 0.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136841 -0.402855 0.014328 2 6 0 0.585565 -0.328057 0.010510 3 6 0 1.399716 -0.605823 1.196418 4 6 0 2.218207 -1.740771 1.267706 5 6 0 2.628640 -2.386256 0.075090 6 6 0 2.220403 -1.814735 -1.155343 7 6 0 1.401921 -0.677421 -1.154757 8 6 0 4.668356 0.343720 -1.157142 9 6 0 5.208550 -0.264747 0.002727 10 6 0 4.677645 0.400682 1.135394 11 6 0 3.816239 1.435466 0.672363 12 6 0 3.810558 1.400680 -0.739279 13 6 0 -0.585565 0.328057 -0.010510 14 6 0 -1.399716 0.605823 -1.196418 15 6 0 -1.401921 0.677421 1.154757 16 26 0 -3.136841 0.402855 -0.014328 17 6 0 -2.218207 1.740771 -1.267706 18 6 0 -2.220403 1.814735 1.155343 19 6 0 -2.628640 2.386256 -0.075090 20 6 0 -4.668356 -0.343720 1.157142 21 6 0 -5.208550 0.264747 -0.002727 22 6 0 -4.677645 -0.400682 -1.135394 23 6 0 -3.816239 -1.435466 -0.672363 24 6 0 -3.810558 -1.400680 0.739279 25 1 0 1.230021 -0.044302 2.106388 26 1 0 2.666983 -2.031464 2.207813 27 1 0 3.317297 -3.216891 0.101209 28 1 0 2.670350 -2.162663 -2.075211 29 1 0 1.233732 -0.172706 -2.097667 30 1 0 4.861961 0.051461 -2.175762 31 1 0 5.880388 -1.106886 0.020876 32 1 0 4.879989 0.159948 2.165687 33 1 0 3.240732 2.105331 1.288731 34 1 0 3.230100 2.039265 -1.383572 35 1 0 -1.230021 0.044302 -2.106388 36 1 0 -1.233732 0.172706 2.097667 37 1 0 -2.666983 2.031464 -2.207813 38 1 0 -2.670350 2.162663 2.075211 39 1 0 -3.317297 3.216891 -0.101209 40 1 0 -4.861961 -0.051461 2.175762 41 1 0 -5.880388 1.106886 -0.020876 42 1 0 -4.879989 -0.159948 -2.165687 43 1 0 -3.240732 -2.105331 -1.288731 44 1 0 -3.230100 -2.039265 1.383572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 2.552374 0.000000 3 C 2.110956 1.465051 0.000000 4 C 2.050576 2.498364 1.401113 0.000000 5 C 2.048375 2.900777 2.436714 1.416842 0.000000 6 C 2.049729 2.498423 2.768714 2.424179 1.416778 7 C 2.109998 1.465039 2.352267 2.768640 2.436695 8 C 2.067669 4.299287 4.138222 4.028426 3.623755 9 C 2.076340 4.623425 4.006052 3.566647 3.340954 10 C 2.067979 4.305989 3.429518 3.263764 3.617967 11 C 2.067370 3.739695 3.206412 3.605082 4.046318 12 C 2.067500 3.735143 3.685802 4.053675 4.049816 13 C 3.793568 1.342563 2.504026 3.711472 4.207843 14 C 4.802466 2.504026 3.876928 4.966667 5.176574 15 C 4.802909 2.504075 3.081821 4.354967 5.176603 16 Fe 6.325272 3.793568 4.802466 5.908916 6.405303 17 C 5.908916 3.711472 4.966667 6.183140 6.505950 18 C 5.909288 3.711557 4.355002 5.688190 6.506035 19 C 6.405303 4.207843 5.176574 6.505950 7.102001 20 C 7.888638 5.377611 6.073856 7.027711 7.654341 21 C 8.372069 5.824377 6.772372 7.796975 8.273779 22 C 7.898610 5.386998 6.512583 7.424520 7.667436 23 C 7.062800 4.590049 5.602396 6.345993 6.557374 24 C 7.056030 4.583397 5.290343 6.061428 6.547960 25 H 2.853286 2.211006 1.082657 2.134925 3.401037 26 H 2.772094 3.473044 2.159013 1.081528 2.162372 27 H 2.821154 3.976926 3.419689 2.178909 1.079298 28 H 2.771409 3.473087 3.839508 3.399636 2.162297 29 H 2.852247 2.211032 3.326581 3.841062 3.400948 30 H 2.824701 4.817819 4.877578 4.696702 3.999566 31 H 2.832446 5.351806 4.659333 3.920199 3.494794 32 H 2.825538 4.829598 3.692992 3.391782 3.990279 33 H 2.815297 3.821667 3.278447 3.979761 4.692753 34 H 2.815453 3.813298 4.123487 4.726719 4.698371 35 H 4.875127 2.813585 4.271616 5.144053 5.055267 36 H 4.875806 2.813687 2.890226 4.033127 5.055395 37 H 6.674443 4.589920 5.923015 7.083366 7.264401 38 H 6.674773 4.589952 5.000222 6.307682 7.264464 39 H 7.400797 5.273658 6.208638 7.556066 8.171934 40 H 8.293136 5.868592 6.361999 7.335334 8.122389 41 H 9.142810 6.623337 7.577274 8.680831 9.198631 42 H 8.311500 5.885268 7.137034 8.041865 8.145983 43 H 6.728285 4.414440 5.473412 6.038898 6.032284 44 H 6.714954 4.401459 4.850256 5.457708 6.013100 6 7 8 9 10 6 C 0.000000 7 C 1.401212 0.000000 8 C 3.263648 3.422328 0.000000 9 C 3.559861 4.000062 1.416806 0.000000 10 C 4.024125 4.139742 2.293263 1.416895 0.000000 11 C 4.055984 3.692099 2.294582 2.297317 1.423796 12 C 3.611176 3.208217 1.423935 2.297520 2.294827 13 C 3.711557 2.504075 5.377611 5.824377 5.386998 14 C 4.355002 3.081821 6.073856 6.772372 6.512583 15 C 4.966753 3.876982 6.504191 6.775927 6.085892 16 Fe 5.909288 4.802909 7.888638 8.372069 7.898610 17 C 5.688190 4.354967 7.027711 7.796975 7.424520 18 C 6.183290 4.966753 7.413937 7.800135 7.041520 19 C 6.506035 5.176603 7.654341 8.273779 7.667436 20 C 7.413937 6.504191 9.643789 9.944455 9.375624 21 C 7.800135 6.775927 9.944455 10.430550 9.952419 22 C 7.041520 6.085892 9.375624 9.952419 9.660233 23 C 6.067797 5.294954 8.682676 9.125412 8.876119 24 C 6.335102 5.592890 8.861790 9.120151 8.686276 25 H 3.841117 3.326479 4.756400 4.505850 3.609287 26 H 3.399591 3.839361 4.579291 3.800428 3.332893 27 H 2.179023 3.419799 4.010829 3.507377 4.000865 28 H 1.081510 2.159187 3.334191 3.789772 4.572521 29 H 2.134890 1.082637 3.598322 4.496588 4.758360 30 H 3.391427 3.680434 1.077258 2.228436 3.334619 31 H 3.908968 4.650077 2.227332 1.077448 2.227444 32 H 4.690630 4.880932 3.334630 2.228613 1.077219 33 H 4.730907 4.134678 3.335218 3.338171 2.234739 34 H 3.990600 3.282526 2.234888 3.338347 3.335495 35 H 4.033104 2.890260 5.981769 6.782262 6.748086 36 H 5.144224 4.271727 6.742230 6.788456 5.993523 37 H 6.307732 5.000296 7.599973 8.496063 8.232863 38 H 7.083476 5.923020 8.222728 8.500857 7.614516 39 H 7.556095 6.208594 8.552237 9.209922 8.566172 40 H 8.022797 7.121826 10.104027 10.304503 9.606814 41 H 8.685948 7.582972 10.637176 11.173472 10.644610 42 H 7.360345 6.383742 9.614663 10.319478 10.127182 43 H 5.470487 4.859126 8.280630 8.743339 8.652004 44 H 6.017017 5.454664 8.632465 8.733068 8.279334 11 12 13 14 15 11 C 0.000000 12 C 1.412082 0.000000 13 C 4.590049 4.583397 0.000000 14 C 5.602396 5.290343 1.465051 0.000000 15 C 5.294954 5.592890 1.465039 2.352267 0.000000 16 Fe 7.062800 7.056030 2.552374 2.110956 2.109998 17 C 6.345993 6.061428 2.498364 1.401113 2.768640 18 C 6.067797 6.335102 2.498423 2.768714 1.401212 19 C 6.557374 6.547960 2.900777 2.436714 2.436695 20 C 8.682676 8.861790 4.299287 4.138222 3.422328 21 C 9.125412 9.120151 4.623425 4.006052 4.000062 22 C 8.876119 8.686276 4.305989 3.429518 4.139742 23 C 8.264700 8.137336 3.739695 3.206412 3.692099 24 C 8.137336 8.253191 3.735143 3.685802 3.208217 25 H 3.306761 4.104262 2.813585 4.271616 2.890260 26 H 3.962070 4.666125 4.589920 5.923015 5.000296 27 H 4.713765 4.719288 5.273658 6.208638 6.208594 28 H 4.669985 3.972682 4.589952 5.000222 5.923020 29 H 4.114441 3.310709 2.813687 2.890226 4.271727 30 H 3.334790 2.233679 5.868592 6.361999 7.121826 31 H 3.338967 3.339149 6.623337 7.577274 7.582972 32 H 2.233501 3.334955 5.885268 7.137034 6.383742 33 H 1.076957 2.221274 4.414440 5.473412 4.859126 34 H 2.221487 1.076957 4.401459 4.850256 5.454664 35 H 5.926342 5.395941 2.211006 1.082657 3.326479 36 H 5.397061 5.916168 2.211032 3.326581 1.082637 37 H 7.119185 6.671808 3.473044 2.159013 3.839361 38 H 6.676274 7.106627 3.473087 3.839508 2.159187 39 H 7.393187 7.383229 3.976926 3.419689 3.419799 40 H 8.932095 9.263842 4.817819 4.877578 3.680434 41 H 9.726927 9.721977 5.351806 4.659333 4.650077 42 H 9.285702 8.944038 4.829598 3.692992 4.880932 43 H 8.135353 7.893966 3.821667 3.278447 4.134678 44 H 7.888629 8.118533 3.813298 4.123487 3.282526 16 17 18 19 20 16 Fe 0.000000 17 C 2.050576 0.000000 18 C 2.049729 2.424179 0.000000 19 C 2.048375 1.416842 1.416778 0.000000 20 C 2.067669 4.028426 3.263648 3.623755 0.000000 21 C 2.076340 3.566647 3.559861 3.340954 1.416806 22 C 2.067979 3.263764 4.024125 3.617967 2.293263 23 C 2.067370 3.605082 4.055984 4.046318 2.294582 24 C 2.067500 4.053675 3.611176 4.049816 1.423935 25 H 4.875127 5.144053 4.033104 5.055267 5.981769 26 H 6.674443 7.083366 6.307732 7.264401 7.599973 27 H 7.400797 7.556066 7.556095 8.171934 8.552237 28 H 6.674773 6.307682 7.083476 7.264464 8.222728 29 H 4.875806 4.033127 5.144224 5.055395 6.742230 30 H 8.293136 7.335334 8.022797 8.122389 10.104027 31 H 9.142810 8.680831 8.685948 9.198631 10.637176 32 H 8.311500 8.041865 7.360345 8.145983 9.614663 33 H 6.728285 6.038898 5.470487 6.032284 8.280630 34 H 6.714954 5.457708 6.017017 6.013100 8.632465 35 H 2.853286 2.134925 3.841117 3.401037 4.756400 36 H 2.852247 3.841062 2.134890 3.400948 3.598322 37 H 2.772094 1.081528 3.399591 2.162372 4.579291 38 H 2.771409 3.399636 1.081510 2.162297 3.334191 39 H 2.821154 2.178909 2.179023 1.079298 4.010829 40 H 2.824701 4.696702 3.391427 3.999566 1.077258 41 H 2.832446 3.920199 3.908968 3.494794 2.227332 42 H 2.825538 3.391782 4.690630 3.990279 3.334630 43 H 2.815297 3.979761 4.730907 4.692753 3.335218 44 H 2.815453 4.726719 3.990600 4.698371 2.234888 21 22 23 24 25 21 C 0.000000 22 C 1.416895 0.000000 23 C 2.297317 1.423796 0.000000 24 C 2.297520 2.294827 1.412082 0.000000 25 H 6.782262 6.748086 5.926342 5.395941 0.000000 26 H 8.496063 8.232863 7.119185 6.671808 2.454376 27 H 9.209922 8.566172 7.393187 7.383229 4.294506 28 H 8.500857 7.614516 6.676274 7.106627 4.903853 29 H 6.788456 5.993523 5.397061 5.916168 4.206017 30 H 10.304503 9.606814 8.932095 9.263842 5.615779 31 H 11.173472 10.644610 9.726927 9.721977 5.206185 32 H 10.319478 10.127182 9.285702 8.944038 3.656160 33 H 8.743339 8.652004 8.135353 7.893966 3.054905 34 H 8.733068 8.279334 7.888629 8.118533 4.530055 35 H 4.505850 3.609287 3.306761 4.104262 4.879256 36 H 4.496588 4.758360 4.114441 3.310709 2.473307 37 H 3.800428 3.332893 3.962070 4.666125 6.173149 38 H 3.789772 4.572521 4.669985 3.972682 4.481580 39 H 3.507377 4.000865 4.713765 4.719288 6.015560 40 H 2.228436 3.334619 3.334790 2.233679 6.092381 41 H 1.077448 2.227444 3.338967 3.339149 7.510552 42 H 2.228613 1.077219 2.233501 3.334955 7.456288 43 H 3.338171 2.234739 1.076957 2.221274 5.980159 44 H 3.338347 3.335495 2.221487 1.076957 4.939131 26 27 28 29 30 26 H 0.000000 27 H 2.503183 0.000000 28 H 4.285034 2.503346 0.000000 29 H 4.903707 4.294573 2.454446 0.000000 30 H 5.326559 4.272319 3.116988 3.635986 0.000000 31 H 3.995435 3.320844 3.976504 5.191563 2.684060 32 H 3.114717 4.255246 5.316225 5.619790 4.342842 33 H 4.276327 5.453633 5.464175 4.548097 4.341598 34 H 5.457653 5.462541 4.295100 3.064022 2.691077 35 H 6.173149 6.015560 4.481580 2.473307 6.092381 36 H 4.481749 6.015569 6.173226 4.879397 7.445427 37 H 8.028470 8.287847 6.789360 4.481749 7.785014 38 H 6.789360 8.287834 8.028544 6.173226 8.903014 39 H 8.287847 9.244044 8.287834 6.015569 9.012435 40 H 7.785014 9.012435 8.903014 7.445427 10.653686 41 H 9.374105 10.164022 9.382183 7.520713 11.007067 42 H 8.921147 9.037655 7.811957 6.114113 9.744250 43 H 6.865302 6.795236 5.963449 4.940673 8.431620 44 H 5.954412 6.774929 6.840594 5.960610 9.084132 31 32 33 34 35 31 H 0.000000 32 H 2.684378 0.000000 33 H 4.346675 2.690861 0.000000 34 H 4.346811 4.341798 2.673141 0.000000 35 H 7.510552 7.456288 5.980159 4.939131 0.000000 36 H 7.520713 6.114113 4.940673 5.960610 4.206017 37 H 9.374105 8.921147 6.865302 5.954412 2.454376 38 H 9.382183 7.811957 5.963449 6.840594 4.903853 39 H 10.164022 9.037655 6.795236 6.774929 4.294506 40 H 11.007067 9.744250 8.431620 9.084132 5.615779 41 H 11.967388 11.021046 9.268591 9.258902 5.206185 42 H 11.021046 10.682711 9.111016 8.439301 3.656160 43 H 9.268591 9.111016 8.147537 7.684942 3.054905 44 H 9.258902 8.439301 7.684942 8.125619 4.530055 36 37 38 39 40 36 H 0.000000 37 H 4.903707 0.000000 38 H 2.454446 4.285034 0.000000 39 H 4.294573 2.503183 2.503346 0.000000 40 H 3.635986 5.326559 3.116988 4.272319 0.000000 41 H 5.191563 3.995435 3.976504 3.320844 2.684060 42 H 5.619790 3.114717 5.316225 4.255246 4.342842 43 H 4.548097 4.276327 5.464175 5.453633 4.341598 44 H 3.064022 5.457653 4.295100 5.462541 2.691077 41 42 43 44 41 H 0.000000 42 H 2.684378 0.000000 43 H 4.346675 2.690861 0.000000 44 H 4.346811 4.341798 2.673141 0.000000 Stoichiometry C22H20Fe2 Framework group CI[X(C22H20Fe2)] Deg. of freedom 63 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 3.136841 -0.402855 0.014328 2 6 0 0.585565 -0.328057 0.010510 3 6 0 1.399716 -0.605823 1.196418 4 6 0 2.218207 -1.740771 1.267706 5 6 0 2.628640 -2.386256 0.075090 6 6 0 2.220403 -1.814735 -1.155343 7 6 0 1.401921 -0.677421 -1.154757 8 6 0 4.668356 0.343720 -1.157142 9 6 0 5.208550 -0.264747 0.002727 10 6 0 4.677645 0.400682 1.135394 11 6 0 3.816239 1.435466 0.672363 12 6 0 3.810558 1.400680 -0.739279 13 6 0 -0.585565 0.328057 -0.010510 14 6 0 -1.399716 0.605823 -1.196418 15 6 0 -1.401921 0.677421 1.154757 16 26 0 -3.136841 0.402855 -0.014328 17 6 0 -2.218207 1.740771 -1.267706 18 6 0 -2.220403 1.814735 1.155343 19 6 0 -2.628640 2.386256 -0.075090 20 6 0 -4.668356 -0.343720 1.157142 21 6 0 -5.208550 0.264747 -0.002727 22 6 0 -4.677645 -0.400682 -1.135394 23 6 0 -3.816239 -1.435466 -0.672363 24 6 0 -3.810558 -1.400680 0.739279 25 1 0 1.230021 -0.044302 2.106388 26 1 0 2.666983 -2.031464 2.207813 27 1 0 3.317297 -3.216891 0.101209 28 1 0 2.670350 -2.162663 -2.075211 29 1 0 1.233732 -0.172706 -2.097667 30 1 0 4.861961 0.051461 -2.175762 31 1 0 5.880388 -1.106886 0.020876 32 1 0 4.879989 0.159948 2.165687 33 1 0 3.240732 2.105331 1.288731 34 1 0 3.230100 2.039265 -1.383572 35 1 0 -1.230021 0.044302 -2.106388 36 1 0 -1.233732 0.172706 2.097667 37 1 0 -2.666983 2.031464 -2.207813 38 1 0 -2.670350 2.162663 2.075211 39 1 0 -3.317297 3.216891 -0.101209 40 1 0 -4.861961 -0.051461 2.175762 41 1 0 -5.880388 1.106886 -0.020876 42 1 0 -4.879989 -0.159948 -2.165687 43 1 0 -3.240732 -2.105331 -1.288731 44 1 0 -3.230100 -2.039265 1.383572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6624434 0.1105863 0.1061743 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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(AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -256.26678-256.26678 -30.13595 -30.13594 -25.98761 Alpha occ. eigenvalues -- -25.98761 -25.97435 -25.97435 -25.96984 -25.96984 Alpha occ. eigenvalues -- -10.29586 -10.29586 -10.29580 -10.29580 -10.29182 Alpha occ. eigenvalues -- -10.29182 -10.29117 -10.29117 -10.28956 -10.28956 Alpha occ. eigenvalues -- -10.28905 -10.28905 -10.28741 -10.28741 -10.28735 Alpha occ. eigenvalues -- -10.28735 -10.28098 -10.28098 -10.28092 -10.28092 Alpha occ. eigenvalues -- -10.26589 -10.26504 -3.50747 -3.50746 -2.29648 Alpha occ. eigenvalues -- -2.29648 -2.26414 -2.26414 -2.25578 -2.25576 Alpha occ. eigenvalues -- -0.98948 -0.98857 -0.96699 -0.95534 -0.87655 Alpha occ. eigenvalues -- -0.85095 -0.84563 -0.81590 -0.80960 -0.80958 Alpha occ. eigenvalues -- -0.80709 -0.80709 -0.72932 -0.69987 -0.67286 Alpha occ. eigenvalues -- -0.66775 -0.63480 -0.63341 -0.63267 -0.63220 Alpha occ. eigenvalues -- -0.63163 -0.62403 -0.61683 -0.59667 -0.57038 Alpha occ. eigenvalues -- -0.54071 -0.52974 -0.51509 -0.51154 -0.50809 Alpha occ. eigenvalues -- -0.50317 -0.49887 -0.49188 -0.48672 -0.48585 Alpha occ. eigenvalues -- -0.48410 -0.48410 -0.46562 -0.46006 -0.45958 Alpha occ. eigenvalues -- -0.45949 -0.45940 -0.44352 -0.43945 -0.43214 Alpha occ. eigenvalues -- -0.43199 -0.40309 -0.37987 -0.36293 -0.35446 Alpha occ. eigenvalues -- -0.34284 -0.33950 -0.33610 -0.33497 -0.32441 Alpha occ. eigenvalues -- -0.31693 -0.31028 -0.29224 -0.29194 -0.28961 Alpha occ. eigenvalues -- -0.28593 -0.20595 Alpha virt. eigenvalues -- 0.05111 0.06894 0.07204 0.07364 0.08389 Alpha virt. eigenvalues -- 0.08450 0.08562 0.09717 0.10908 0.12930 Alpha virt. eigenvalues -- 0.13130 0.13355 0.13385 0.13580 0.13801 Alpha virt. eigenvalues -- 0.13850 0.14134 0.14899 0.15835 0.16154 Alpha virt. eigenvalues -- 0.16226 0.16442 0.16994 0.17067 0.18481 Alpha virt. eigenvalues -- 0.18493 0.19355 0.19424 0.19670 0.20288 Alpha virt. eigenvalues -- 0.21144 0.21425 0.21506 0.21669 0.22274 Alpha virt. eigenvalues -- 0.23136 0.23490 0.23525 0.24580 0.24840 Alpha virt. eigenvalues -- 0.25190 0.25914 0.26031 0.26390 0.26396 Alpha virt. eigenvalues -- 0.26547 0.27594 0.28041 0.28676 0.28746 Alpha virt. eigenvalues -- 0.28790 0.29256 0.29288 0.29863 0.30375 Alpha virt. eigenvalues -- 0.30583 0.31147 0.31471 0.32242 0.32493 Alpha virt. eigenvalues -- 0.33102 0.33138 0.33311 0.33677 0.34775 Alpha virt. eigenvalues -- 0.35539 0.35646 0.35726 0.36810 0.37139 Alpha virt. eigenvalues -- 0.38922 0.39882 0.40273 0.41197 0.41819 Alpha virt. eigenvalues -- 0.42232 0.42344 0.42514 0.42593 0.42976 Alpha virt. eigenvalues -- 0.43022 0.43219 0.43952 0.44350 0.44633 Alpha virt. eigenvalues -- 0.44779 0.44915 0.45371 0.45555 0.45664 Alpha virt. eigenvalues -- 0.45712 0.46435 0.46719 0.46859 0.47837 Alpha virt. eigenvalues -- 0.48204 0.48304 0.48492 0.48986 0.49692 Alpha virt. eigenvalues -- 0.49841 0.50022 0.50359 0.50673 0.50686 Alpha virt. eigenvalues -- 0.51028 0.51273 0.51432 0.51737 0.51850 Alpha virt. eigenvalues -- 0.52630 0.52808 0.52921 0.53131 0.53225 Alpha virt. eigenvalues -- 0.53865 0.54803 0.54826 0.55091 0.55311 Alpha virt. eigenvalues -- 0.55559 0.55626 0.55630 0.56027 0.57952 Alpha virt. eigenvalues -- 0.58113 0.59122 0.59188 0.59522 0.60802 Alpha virt. eigenvalues -- 0.61632 0.61746 0.62767 0.62965 0.63151 Alpha virt. eigenvalues -- 0.63319 0.63423 0.63832 0.64498 0.64962 Alpha virt. eigenvalues -- 0.65895 0.65931 0.66206 0.66522 0.66760 Alpha virt. eigenvalues -- 0.67228 0.67497 0.67614 0.68531 0.68664 Alpha virt. eigenvalues -- 0.68778 0.69482 0.69535 0.70793 0.70833 Alpha virt. eigenvalues -- 0.70947 0.71324 0.71955 0.72651 0.73591 Alpha virt. eigenvalues -- 0.73717 0.74015 0.74175 0.75027 0.75066 Alpha virt. eigenvalues -- 0.75625 0.76287 0.76331 0.77561 0.77664 Alpha virt. eigenvalues -- 0.79186 0.79879 0.80428 0.80600 0.81108 Alpha virt. eigenvalues -- 0.81540 0.82441 0.82597 0.83369 0.83425 Alpha virt. eigenvalues -- 0.83701 0.84469 0.85578 0.86435 0.87019 Alpha virt. eigenvalues -- 0.87091 0.88508 0.88566 0.89554 0.90800 Alpha virt. eigenvalues -- 0.91534 0.91873 0.92795 0.94186 0.94940 Alpha virt. eigenvalues -- 0.95091 0.96376 0.96659 0.97064 0.97366 Alpha virt. eigenvalues -- 0.97667 0.97788 0.98607 0.99787 1.00218 Alpha virt. eigenvalues -- 1.00317 1.00784 1.00802 1.01235 1.01698 Alpha virt. eigenvalues -- 1.01718 1.02459 1.02687 1.02827 1.03231 Alpha virt. eigenvalues -- 1.03937 1.06035 1.06259 1.07122 1.07255 Alpha virt. eigenvalues -- 1.07840 1.09027 1.09302 1.09574 1.10393 Alpha virt. eigenvalues -- 1.11766 1.12010 1.12137 1.12170 1.13028 Alpha virt. eigenvalues -- 1.14023 1.14276 1.14819 1.15687 1.15814 Alpha virt. eigenvalues -- 1.15902 1.16518 1.16606 1.16783 1.18198 Alpha virt. eigenvalues -- 1.18901 1.19075 1.19234 1.19888 1.20049 Alpha virt. eigenvalues -- 1.20288 1.20861 1.22386 1.22916 1.23362 Alpha virt. eigenvalues -- 1.24248 1.24283 1.24283 1.24539 1.24877 Alpha virt. eigenvalues -- 1.25383 1.26420 1.27099 1.27164 1.27217 Alpha virt. eigenvalues -- 1.28123 1.28550 1.28695 1.29011 1.29372 Alpha virt. eigenvalues -- 1.30526 1.30723 1.30824 1.31526 1.33299 Alpha virt. eigenvalues -- 1.33540 1.33542 1.34411 1.34461 1.35133 Alpha virt. eigenvalues -- 1.35509 1.35921 1.36213 1.36969 1.37350 Alpha virt. eigenvalues -- 1.37800 1.37881 1.37920 1.38722 1.39987 Alpha virt. eigenvalues -- 1.40128 1.41415 1.41589 1.41869 1.42421 Alpha virt. eigenvalues -- 1.42537 1.42559 1.43685 1.43933 1.44332 Alpha virt. eigenvalues -- 1.45233 1.45762 1.45783 1.45856 1.46735 Alpha virt. eigenvalues -- 1.47163 1.47773 1.47777 1.48733 1.49219 Alpha virt. eigenvalues -- 1.49437 1.50911 1.51088 1.51103 1.51610 Alpha virt. eigenvalues -- 1.51771 1.53102 1.53285 1.53977 1.55550 Alpha virt. eigenvalues -- 1.56350 1.56585 1.57763 1.58016 1.58662 Alpha virt. eigenvalues -- 1.59189 1.59297 1.59476 1.60133 1.61251 Alpha virt. eigenvalues -- 1.62052 1.62123 1.62293 1.62339 1.62617 Alpha virt. eigenvalues -- 1.62974 1.64195 1.64410 1.64418 1.64933 Alpha virt. eigenvalues -- 1.64973 1.65276 1.66930 1.67000 1.67465 Alpha virt. eigenvalues -- 1.67522 1.69614 1.69706 1.70082 1.71610 Alpha virt. eigenvalues -- 1.71724 1.71909 1.72597 1.74924 1.75017 Alpha virt. eigenvalues -- 1.75477 1.79550 1.79660 1.81695 1.82493 Alpha virt. eigenvalues -- 1.82775 1.83066 1.83659 1.84550 1.84795 Alpha virt. eigenvalues -- 1.85605 1.86743 1.86863 1.89218 1.89636 Alpha virt. eigenvalues -- 1.90765 1.91004 1.91143 1.91518 1.91840 Alpha virt. eigenvalues -- 1.92942 1.93299 1.93451 1.94176 1.94590 Alpha virt. eigenvalues -- 1.94691 1.94692 1.95229 1.95301 1.96110 Alpha virt. eigenvalues -- 1.97230 1.98627 1.99162 1.99313 1.99420 Alpha virt. eigenvalues -- 1.99711 2.02214 2.02304 2.02909 2.03033 Alpha virt. eigenvalues -- 2.03747 2.06072 2.06461 2.06631 2.06818 Alpha virt. eigenvalues -- 2.06942 2.07287 2.09117 2.09395 2.10116 Alpha virt. eigenvalues -- 2.11549 2.11703 2.12499 2.13569 2.18071 Alpha virt. eigenvalues -- 2.18664 2.19654 2.19773 2.20086 2.21873 Alpha virt. eigenvalues -- 2.21998 2.22196 2.22246 2.22487 2.23747 Alpha virt. eigenvalues -- 2.25279 2.29390 2.29446 2.29978 2.30108 Alpha virt. eigenvalues -- 2.32425 2.33322 2.34265 2.34451 2.36392 Alpha virt. eigenvalues -- 2.37986 2.39486 2.40747 2.41764 2.42879 Alpha virt. eigenvalues -- 2.45585 2.47074 2.47553 2.48994 2.50671 Alpha virt. eigenvalues -- 2.51223 2.51672 2.52119 2.52520 2.53010 Alpha virt. eigenvalues -- 2.53597 2.53648 2.53777 2.59735 2.60030 Alpha virt. eigenvalues -- 2.62206 2.62680 2.63062 2.63618 2.64202 Alpha virt. eigenvalues -- 2.64536 2.65847 2.66101 2.66489 2.66694 Alpha virt. eigenvalues -- 2.66973 2.67713 2.68505 2.69424 2.69942 Alpha virt. eigenvalues -- 2.70085 2.70437 2.70641 2.71949 2.72271 Alpha virt. eigenvalues -- 2.73768 2.73870 2.75787 2.78032 2.78691 Alpha virt. eigenvalues -- 2.79046 2.79179 2.79528 2.79654 2.81765 Alpha virt. eigenvalues -- 2.82060 2.82180 2.82417 2.82860 2.83215 Alpha virt. eigenvalues -- 2.83779 2.84255 2.85021 2.85146 2.85340 Alpha virt. eigenvalues -- 2.86575 2.86659 2.87173 2.87295 2.88871 Alpha virt. eigenvalues -- 2.88998 2.90643 2.91073 2.91135 2.91200 Alpha virt. eigenvalues -- 2.91794 2.92700 2.93700 2.93780 2.94093 Alpha virt. eigenvalues -- 2.94436 2.94486 2.95432 2.95437 2.95877 Alpha virt. eigenvalues -- 2.96671 2.97272 2.97835 2.98750 2.99154 Alpha virt. eigenvalues -- 2.99723 2.99773 3.00837 3.02005 3.02738 Alpha virt. eigenvalues -- 3.03240 3.04008 3.04654 3.05471 3.05937 Alpha virt. eigenvalues -- 3.06916 3.08281 3.09213 3.10552 3.10640 Alpha virt. eigenvalues -- 3.10744 3.11058 3.11593 3.11782 3.12046 Alpha virt. eigenvalues -- 3.12070 3.13427 3.14247 3.14775 3.16372 Alpha virt. eigenvalues -- 3.16772 3.17959 3.18036 3.19018 3.20037 Alpha virt. eigenvalues -- 3.21068 3.21514 3.21649 3.22238 3.22770 Alpha virt. eigenvalues -- 3.22984 3.23370 3.23891 3.24342 3.24620 Alpha virt. eigenvalues -- 3.24951 3.26034 3.26768 3.26883 3.27419 Alpha virt. eigenvalues -- 3.28068 3.28536 3.29784 3.30105 3.30689 Alpha virt. eigenvalues -- 3.30753 3.30861 3.31328 3.31387 3.31688 Alpha virt. eigenvalues -- 3.31768 3.32051 3.32499 3.32601 3.32774 Alpha virt. eigenvalues -- 3.33770 3.34404 3.34550 3.35392 3.35763 Alpha virt. eigenvalues -- 3.36090 3.36251 3.36309 3.37319 3.37512 Alpha virt. eigenvalues -- 3.38017 3.38320 3.40134 3.40163 3.40785 Alpha virt. eigenvalues -- 3.40948 3.42090 3.42246 3.42429 3.42814 Alpha virt. eigenvalues -- 3.43280 3.43782 3.44480 3.44775 3.44955 Alpha virt. eigenvalues -- 3.45821 3.46291 3.46831 3.47015 3.47683 Alpha virt. eigenvalues -- 3.47743 3.47868 3.48257 3.48857 3.49322 Alpha virt. eigenvalues -- 3.49385 3.49619 3.49954 3.50187 3.50286 Alpha virt. eigenvalues -- 3.51742 3.51755 3.51970 3.52879 3.52980 Alpha virt. eigenvalues -- 3.53112 3.53387 3.54173 3.54414 3.55142 Alpha virt. eigenvalues -- 3.55616 3.55936 3.56805 3.57344 3.58031 Alpha virt. eigenvalues -- 3.59079 3.59253 3.59715 3.59767 3.60550 Alpha virt. eigenvalues -- 3.61605 3.61870 3.62164 3.62396 3.62434 Alpha virt. eigenvalues -- 3.63465 3.64473 3.64489 3.66026 3.66594 Alpha virt. eigenvalues -- 3.66677 3.67628 3.67941 3.68064 3.68464 Alpha virt. eigenvalues -- 3.70597 3.70871 3.71327 3.72226 3.72336 Alpha virt. eigenvalues -- 3.73515 3.73749 3.74419 3.74693 3.74703 Alpha virt. eigenvalues -- 3.75584 3.75858 3.76935 3.77719 3.78578 Alpha virt. eigenvalues -- 3.78750 3.80117 3.80479 3.80854 3.83249 Alpha virt. eigenvalues -- 3.83381 3.83513 3.83564 3.83807 3.83902 Alpha virt. eigenvalues -- 3.84747 3.84987 3.85178 3.85968 3.86105 Alpha virt. eigenvalues -- 3.87067 3.88246 3.88816 3.88960 3.90491 Alpha virt. eigenvalues -- 3.92426 3.92634 3.93743 3.93812 3.94400 Alpha virt. eigenvalues -- 3.94723 3.94908 3.95899 3.96800 3.96896 Alpha virt. eigenvalues -- 3.96934 3.97394 3.97939 3.98546 3.99049 Alpha virt. eigenvalues -- 3.99451 3.99821 3.99895 4.00411 4.00719 Alpha virt. eigenvalues -- 4.00808 4.01544 4.02617 4.02751 4.03082 Alpha virt. eigenvalues -- 4.03287 4.03342 4.03655 4.04742 4.04813 Alpha virt. eigenvalues -- 4.05091 4.05183 4.05777 4.06338 4.06739 Alpha virt. eigenvalues -- 4.08244 4.08642 4.08835 4.10006 4.10055 Alpha virt. eigenvalues -- 4.10656 4.10899 4.11601 4.11832 4.12767 Alpha virt. eigenvalues -- 4.13117 4.14038 4.14530 4.15564 4.15756 Alpha virt. eigenvalues -- 4.17344 4.18947 4.19445 4.19850 4.21480 Alpha virt. eigenvalues -- 4.21583 4.22652 4.23135 4.23195 4.23982 Alpha virt. eigenvalues -- 4.25244 4.25709 4.27974 4.28217 4.28641 Alpha virt. eigenvalues -- 4.28667 4.28887 4.29304 4.29720 4.30876 Alpha virt. eigenvalues -- 4.31800 4.32607 4.33011 4.33541 4.33574 Alpha virt. eigenvalues -- 4.33643 4.33684 4.33800 4.34708 4.34907 Alpha virt. eigenvalues -- 4.35189 4.35761 4.35881 4.36482 4.37132 Alpha virt. eigenvalues -- 4.37527 4.37931 4.38878 4.39446 4.39729 Alpha virt. eigenvalues -- 4.40711 4.41988 4.42439 4.43209 4.43381 Alpha virt. eigenvalues -- 4.44013 4.44226 4.44804 4.46719 4.47322 Alpha virt. eigenvalues -- 4.47980 4.48280 4.48633 4.49886 4.50177 Alpha virt. eigenvalues -- 4.50224 4.50763 4.51284 4.52784 4.52895 Alpha virt. eigenvalues -- 4.53192 4.53425 4.53992 4.55640 4.56232 Alpha virt. eigenvalues -- 4.57021 4.57645 4.58032 4.58636 4.59488 Alpha virt. eigenvalues -- 4.60252 4.60763 4.62701 4.62751 4.63654 Alpha virt. eigenvalues -- 4.64291 4.65431 4.66740 4.69285 4.73854 Alpha virt. eigenvalues -- 4.73865 4.74354 4.75698 4.76707 4.77493 Alpha virt. eigenvalues -- 4.77562 4.77951 4.78309 4.80355 4.81147 Alpha virt. eigenvalues -- 4.81427 4.84005 4.85854 4.87038 4.87357 Alpha virt. eigenvalues -- 4.88358 4.90168 4.91425 4.91814 4.92040 Alpha virt. eigenvalues -- 4.92152 4.92287 4.93980 4.95279 4.95783 Alpha virt. eigenvalues -- 4.96282 4.96486 4.97175 4.97380 4.98018 Alpha virt. eigenvalues -- 4.99985 5.01394 5.02593 5.03063 5.03606 Alpha virt. eigenvalues -- 5.04890 5.05438 5.06173 5.06653 5.07707 Alpha virt. eigenvalues -- 5.09293 5.10358 5.11158 5.12503 5.13640 Alpha virt. eigenvalues -- 5.15066 5.16740 5.17496 5.20447 5.20942 Alpha virt. eigenvalues -- 5.21097 5.22257 5.24825 5.26752 5.27528 Alpha virt. eigenvalues -- 5.27599 5.27677 5.28238 5.29937 5.30723 Alpha virt. eigenvalues -- 5.30769 5.31642 5.32813 5.32887 5.33103 Alpha virt. eigenvalues -- 5.33132 5.33265 5.33705 5.34757 5.35828 Alpha virt. eigenvalues -- 5.37820 5.39380 5.39951 5.40324 5.40574 Alpha virt. eigenvalues -- 5.40970 5.41513 5.41562 5.42372 5.42477 Alpha virt. eigenvalues -- 5.42749 5.42789 5.43356 5.44066 5.44344 Alpha virt. eigenvalues -- 5.47367 5.49160 5.52468 5.52520 5.54819 Alpha virt. eigenvalues -- 5.56744 5.62709 5.63066 5.65465 5.71552 Alpha virt. eigenvalues -- 5.75403 5.80524 5.80616 5.81923 5.82754 Alpha virt. eigenvalues -- 5.83513 5.83943 5.85791 5.88409 5.92889 Alpha virt. eigenvalues -- 5.95135 5.96318 5.97019 5.97582 5.97974 Alpha virt. eigenvalues -- 6.00099 6.00616 6.05976 6.06132 6.06212 Alpha virt. eigenvalues -- 6.06457 6.07588 6.16037 6.16719 6.18763 Alpha virt. eigenvalues -- 6.49790 6.67167 6.69242 6.69243 8.71569 Alpha virt. eigenvalues -- 8.71603 8.72104 8.72231 8.72329 8.72342 Alpha virt. eigenvalues -- 8.73118 8.74003 8.76993 8.77530 8.79125 Alpha virt. eigenvalues -- 8.79203 8.79234 8.79695 8.82923 8.82975 Alpha virt. eigenvalues -- 8.84171 8.84347 9.54341 9.54653 9.57879 Alpha virt. eigenvalues -- 9.58769 9.62611 9.63222 9.80701 9.80740 Alpha virt. eigenvalues -- 9.81922 9.82252 9.85056 9.85170 9.85188 Alpha virt. eigenvalues -- 9.85612 23.15514 23.26097 23.26557 23.29576 Alpha virt. eigenvalues -- 23.35087 23.38346 23.40881 23.42883 23.42993 Alpha virt. eigenvalues -- 23.45347 23.45599 23.48626 23.49793 23.54587 Alpha virt. eigenvalues -- 23.54620 23.56821 23.79642 23.83221 23.83424 Alpha virt. eigenvalues -- 23.85319 23.85800 24.13439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 24.926133 -0.039130 0.076675 0.071078 0.086592 0.070838 2 C -0.039130 6.034399 0.217746 -0.032296 -0.004670 -0.031643 3 C 0.076675 0.217746 5.356689 0.373664 -0.091461 -0.047352 4 C 0.071078 -0.032296 0.373664 5.051393 0.350213 -0.001913 5 C 0.086592 -0.004670 -0.091461 0.350213 5.077731 0.349509 6 C 0.070838 -0.031643 -0.047352 -0.001913 0.349509 5.052905 7 C 0.076571 0.216795 0.032333 -0.047459 -0.091162 0.373996 8 C 0.054071 0.003602 -0.009039 0.000263 0.003949 -0.009329 9 C 0.099154 0.005913 -0.003592 0.004671 -0.012561 0.004796 10 C 0.054955 0.003750 -0.029186 -0.009156 0.003886 0.000089 11 C 0.062781 -0.003651 -0.012621 -0.008335 0.001795 0.002288 12 C 0.062516 -0.003953 -0.006150 0.002202 0.001803 -0.008292 13 C -0.011919 -0.090152 -0.118752 0.024427 -0.000539 0.024092 14 C 0.001131 -0.118752 0.008155 -0.000969 0.000772 -0.003510 15 C 0.001174 -0.117598 -0.009235 -0.003518 0.000774 -0.000975 16 Fe -0.001371 -0.011919 0.001131 0.000224 -0.000036 0.000222 17 C 0.000224 0.024427 -0.000969 0.000071 -0.000115 -0.000127 18 C 0.000222 0.024092 -0.003510 -0.000127 -0.000116 0.000077 19 C -0.000036 -0.000539 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-0.002716 15 C -0.001456 -0.046871 0.009195 -0.002804 0.000589 -0.000105 16 Fe 0.006306 0.006180 0.007964 -0.001665 0.000895 -0.001691 17 C 0.455188 0.005473 -0.043039 0.000098 -0.001103 0.000573 18 C 0.005456 0.455531 -0.043376 0.000575 -0.001189 0.000103 19 C -0.035779 -0.035654 0.451083 -0.000442 -0.000318 -0.000460 20 C -0.000628 -0.001927 0.000453 0.431198 -0.020140 0.000676 21 C -0.000802 -0.000844 -0.000845 -0.019964 0.428096 -0.020070 22 C -0.001911 -0.000638 0.000444 0.000604 -0.020142 0.431176 23 C -0.000187 0.000256 -0.000410 0.005826 0.001761 -0.024934 24 C 0.000250 -0.000160 -0.000397 -0.024962 0.001874 0.005749 25 H -0.000003 -0.000055 0.000005 -0.000001 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000056 -0.000003 0.000005 0.000000 0.000000 -0.000001 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.004105 0.000103 -0.000125 0.000006 0.000012 0.000520 36 H 0.000103 -0.004118 -0.000125 0.000544 0.000012 0.000006 37 H 0.542424 -0.000149 -0.004258 0.000011 0.000160 0.000286 38 H -0.000149 0.542447 -0.004259 0.000296 0.000173 0.000011 39 H -0.004258 -0.004259 0.549259 0.000045 0.000445 0.000051 40 H 0.000011 0.000296 0.000045 0.526510 -0.000727 -0.000061 41 H 0.000160 0.000173 0.000445 -0.000727 0.521901 -0.000726 42 H 0.000286 0.000011 0.000051 -0.000061 -0.000726 0.526726 43 H 0.000035 0.000004 0.000013 -0.000099 -0.000046 -0.000538 44 H 0.000004 0.000030 0.000013 -0.000525 -0.000048 -0.000098 43 44 1 Fe 0.000021 0.000021 2 C 0.000527 0.000559 3 C -0.000021 0.000081 4 C -0.000015 -0.000007 5 C 0.000012 0.000013 6 C -0.000006 -0.000016 7 C 0.000081 -0.000024 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 C -0.002377 -0.002285 14 C 0.001073 0.000498 15 C 0.000567 0.001025 16 Fe -0.002276 -0.002191 17 C -0.001267 -0.000116 18 C -0.000126 -0.001193 19 C 0.000186 0.000178 20 C 0.004200 -0.020412 21 C 0.001709 0.001750 22 C -0.020254 0.004178 23 C 0.430748 -0.021334 24 C -0.021396 0.430811 25 H 0.000002 0.000014 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000000 0.000000 29 H 0.000014 0.000002 30 H 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H -0.000052 -0.000008 36 H -0.000007 -0.000063 37 H 0.000035 0.000004 38 H 0.000004 0.000030 39 H 0.000013 0.000013 40 H -0.000099 -0.000525 41 H -0.000046 -0.000048 42 H -0.000538 -0.000098 43 H 0.515496 -0.000275 44 H -0.000275 0.514990 Mulliken charges: 1 1 Fe 0.385110 2 C -0.003682 3 C -0.151779 4 C -0.136930 5 C -0.073205 6 C -0.138290 7 C -0.149495 8 C -0.101058 9 C -0.121216 10 C -0.101444 11 C -0.111015 12 C -0.111711 13 C -0.003682 14 C -0.151779 15 C -0.149495 16 Fe 0.385110 17 C -0.136930 18 C -0.138290 19 C -0.073205 20 C -0.101058 21 C -0.121216 22 C -0.101444 23 C -0.111015 24 C -0.111711 25 H 0.069572 26 H 0.078119 27 H 0.071621 28 H 0.078036 29 H 0.069433 30 H 0.085660 31 H 0.088230 32 H 0.085549 33 H 0.094067 34 H 0.094428 35 H 0.069572 36 H 0.069433 37 H 0.078119 38 H 0.078036 39 H 0.071621 40 H 0.085660 41 H 0.088230 42 H 0.085549 43 H 0.094067 44 H 0.094428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe 0.385110 2 C -0.003682 3 C -0.082207 4 C -0.058811 5 C -0.001584 6 C -0.060254 7 C -0.080062 8 C -0.015398 9 C -0.032986 10 C -0.015894 11 C -0.016948 12 C -0.017283 13 C -0.003682 14 C -0.082207 15 C -0.080062 16 Fe 0.385110 17 C -0.058811 18 C -0.060254 19 C -0.001584 20 C -0.015398 21 C -0.032986 22 C -0.015894 23 C -0.016948 24 C -0.017283 Electronic spatial extent (au): = 9884.4840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.4539 YY= -153.9973 ZZ= -143.4227 XY= -14.1254 XZ= 0.4267 YZ= 0.3160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4959 YY= -3.0394 ZZ= 7.5352 XY= -14.1254 XZ= 0.4267 YZ= 0.3160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10753.7309 YYYY= -1504.7386 ZZZZ= -929.0491 XXXY= -217.8494 XXXZ= 2.7363 YYYX= 185.6937 YYYZ= 9.3846 ZZZX= -8.9811 ZZZY= 8.6638 XXYY= -1954.0477 XXZZ= -1758.8904 YYZZ= -401.5471 XXYZ= 5.8496 YYXZ= -2.7383 ZZXY= 65.2152 N-N= 2.959357253080D+03 E-N=-1.390818801269D+04 KE= 3.369350852946D+03 Symmetry AG KE= 1.684807808428D+03 Symmetry AU KE= 1.684543044518D+03 1\1\GINC-AX4\FOpt\RwB97XD\def2TZVPP\C22H20Fe2\RZEPA\01-Dec-2016\0\\# o pt wb97xd/def2tzvpp geom=connectivity integral=(acc2e=12,grid=ultrafin e)\\FAZWIM\\0,1\Fe,3.1368407223,-0.4028553001,0.0143277317\C,0.5855653 112,-0.328057181,0.0105098643\C,1.3997156989,-0.6058227359,1.196418232 3\C,2.2182072656,-1.7407706418,1.2677064615\C,2.6286402116,-2.38625603 15,0.0750902304\C,2.2204028139,-1.8147346381,-1.1553428092\C,1.4019212 547,-0.6774207054,-1.1547573882\C,4.6683556325,0.3437195485,-1.1571421 907\C,5.2085500878,-0.2647468328,0.0027270597\C,4.6776446247,0.4006821 001,1.1353939868\C,3.8162390236,1.4354661692,0.6723634501\C,3.81055805 89,1.4006797056,-0.7392785674\C,-0.5855653112,0.328057181,-0.010509864 3\C,-1.3997156989,0.6058227359,-1.1964182323\C,-1.4019212547,0.6774207 054,1.1547573882\Fe,-3.1368407223,0.4028553001,-0.0143277317\C,-2.2182 072656,1.7407706418,-1.2677064615\C,-2.2204028139,1.8147346381,1.15534 28092\C,-2.6286402116,2.3862560315,-0.0750902304\C,-4.6683556325,-0.34 37195485,1.1571421907\C,-5.2085500878,0.2647468328,-0.0027270597\C,-4. 6776446247,-0.4006821001,-1.1353939868\C,-3.8162390236,-1.4354661692,- 0.6723634501\C,-3.8105580589,-1.4006797056,0.7392785674\H,1.2300205846 ,-0.0443023546,2.1063882765\H,2.666983208,-2.0314639828,2.2078125205\H ,3.3172967604,-3.2168906634,0.1012089378\H,2.6703501867,-2.1626628341, -2.0752107878\H,1.2337322674,-0.1727055723,-2.0976670632\H,4.861961466 7,0.0514614757,-2.1757618459\H,5.8803876683,-1.1068864992,0.0208757215 \H,4.8799893785,0.1599484306,2.1656870851\H,3.2407319002,2.1053309871, 1.2887306549\H,3.2301003634,2.0392648248,-1.3835724789\H,-1.2300205846 ,0.0443023546,-2.1063882765\H,-1.2337322674,0.1727055723,2.0976670632\ H,-2.666983208,2.0314639828,-2.2078125205\H,-2.6703501867,2.1626628341 ,2.0752107878\H,-3.3172967604,3.2168906634,-0.1012089378\H,-4.86196146 67,-0.0514614757,2.1757618459\H,-5.8803876683,1.1068864992,-0.02087572 15\H,-4.8799893785,-0.1599484306,-2.1656870851\H,-3.2407319002,-2.1053 309871,-1.2887306549\H,-3.2301003634,-2.0392648248,1.3835724789\\Versi on=ES64L-G09RevD.01\State=1-AG\HF=-3377.8944061\RMSD=7.112e-09\RMSF=8. 780e-06\Dipole=0.,0.,0.\Quadrupole=-3.3425757,-2.2596846,5.6022603,-10 .5018616,0.3172722,0.2349084\PG=CI [X(C22H20Fe2)]\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 19 days 9 hours 8 minutes 34.1 seconds. File lengths (MBytes): RWF= 706 Int= 0 D2E= 0 Chk= 78 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 1 18:57:04 2016.