Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4408. 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: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt=maxcycle=50 b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Mg2 L=Et2O Opt3 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg -0.39344 -2.40984 0. Mg -3.42358 -0.16041 0. Cl -1.07358 -0.16041 0. Cl -2.74344 -2.40984 0. C -4.17752 -0.16041 -1.9921 H -5.13683 0.31319 -2.01039 H -3.50364 0.37417 -2.6285 H -4.45306 -0.82332 -2.78553 C 1.22839 -3.44528 -0.91346 O 0.72151 -2.99716 1.57871 O -3.36116 1.33339 1.35833 C -0.11856 -3.63081 2.54704 H -0.5843 -2.88553 3.1574 H -0.87127 -4.20312 2.04625 C 0.7304 -4.56216 3.43217 H 1.5003 -3.99447 3.91162 H 0.10669 -5.01524 4.1742 H 1.17407 -5.32389 2.82568 C -4.40786 2.23654 1.72392 H -5.20255 1.69185 2.18938 H -4.02691 2.96589 2.4079 C -4.93957 2.94341 0.46327 H -5.51849 2.25386 -0.11489 H -5.55348 3.77129 0.75071 H -4.11616 3.29621 -0.12191 C -2.38438 1.9546 2.19791 H -1.97583 1.22742 2.86813 H -1.60133 2.36187 1.59304 C -3.04748 3.08404 3.00802 H -3.41112 3.83629 2.3396 H -3.86326 2.68537 3.57411 H -2.32878 3.5152 3.6732 C 1.59068 -2.08639 2.25692 H 1.78276 -3.10105 1.97677 H 1.97259 -1.42988 1.50324 C 2.28268 -1.78466 3.59919 H 2.9975 -2.5518 3.81231 H 2.78089 -0.83964 3.53911 H 1.55044 -1.75291 4.37875 H 2.06631 -3.45351 -0.24809 H 0.93362 -4.4512 -1.12825 H 1.49997 -2.95128 -1.82292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.35 estimate D2E/DX2 ! ! R2 R(1,4) 2.35 estimate D2E/DX2 ! ! R3 R(1,9) 2.13 estimate D2E/DX2 ! ! R4 R(1,10) 2.02 estimate D2E/DX2 ! ! R5 R(2,3) 2.35 estimate D2E/DX2 ! ! R6 R(2,4) 2.35 estimate D2E/DX2 ! ! R7 R(2,5) 2.13 estimate D2E/DX2 ! ! R8 R(2,11) 2.02 estimate D2E/DX2 ! ! R9 R(5,6) 1.07 estimate D2E/DX2 ! ! R10 R(5,7) 1.07 estimate D2E/DX2 ! ! R11 R(5,8) 1.07 estimate D2E/DX2 ! ! R12 R(9,40) 1.07 estimate D2E/DX2 ! ! R13 R(9,41) 1.07 estimate D2E/DX2 ! ! R14 R(9,42) 1.07 estimate D2E/DX2 ! ! R15 R(10,12) 1.43 estimate D2E/DX2 ! ! R16 R(10,33) 1.43 estimate D2E/DX2 ! ! R17 R(11,19) 1.43 estimate D2E/DX2 ! ! R18 R(11,26) 1.43 estimate D2E/DX2 ! ! R19 R(12,13) 1.07 estimate D2E/DX2 ! ! R20 R(12,14) 1.07 estimate D2E/DX2 ! ! R21 R(12,15) 1.54 estimate D2E/DX2 ! ! R22 R(15,16) 1.07 estimate D2E/DX2 ! ! R23 R(15,17) 1.07 estimate D2E/DX2 ! ! R24 R(15,18) 1.07 estimate D2E/DX2 ! ! R25 R(19,20) 1.07 estimate D2E/DX2 ! ! R26 R(19,21) 1.07 estimate D2E/DX2 ! ! R27 R(19,22) 1.54 estimate D2E/DX2 ! ! R28 R(22,23) 1.07 estimate D2E/DX2 ! ! R29 R(22,24) 1.07 estimate D2E/DX2 ! ! R30 R(22,25) 1.07 estimate D2E/DX2 ! ! R31 R(26,27) 1.07 estimate D2E/DX2 ! ! R32 R(26,28) 1.07 estimate D2E/DX2 ! ! R33 R(26,29) 1.54 estimate D2E/DX2 ! ! R34 R(29,30) 1.07 estimate D2E/DX2 ! ! R35 R(29,31) 1.07 estimate D2E/DX2 ! ! R36 R(29,32) 1.07 estimate D2E/DX2 ! ! R37 R(33,34) 1.07 estimate D2E/DX2 ! ! R38 R(33,35) 1.07 estimate D2E/DX2 ! ! R39 R(33,36) 1.54 estimate D2E/DX2 ! ! R40 R(36,37) 1.07 estimate D2E/DX2 ! ! R41 R(36,38) 1.07 estimate D2E/DX2 ! ! R42 R(36,39) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,4) 73.1768 estimate D2E/DX2 ! ! A2 A(3,1,9) 133.2899 estimate D2E/DX2 ! ! A3 A(3,1,10) 115.98 estimate D2E/DX2 ! ! A4 A(4,1,9) 139.59 estimate D2E/DX2 ! ! A5 A(4,1,10) 123.5014 estimate D2E/DX2 ! ! A6 A(9,1,10) 76.9119 estimate D2E/DX2 ! ! A7 A(3,2,4) 73.1768 estimate D2E/DX2 ! ! A8 A(3,2,5) 110.73 estimate D2E/DX2 ! ! A9 A(3,2,11) 88.2293 estimate D2E/DX2 ! ! A10 A(4,2,5) 95.8799 estimate D2E/DX2 ! ! A11 A(4,2,11) 134.34 estimate D2E/DX2 ! ! A12 A(5,2,11) 129.7801 estimate D2E/DX2 ! ! A13 A(1,3,2) 106.8232 estimate D2E/DX2 ! ! A14 A(1,4,2) 106.8232 estimate D2E/DX2 ! ! A15 A(2,5,6) 109.4712 estimate D2E/DX2 ! ! A16 A(2,5,7) 109.4712 estimate D2E/DX2 ! ! A17 A(2,5,8) 141.69 estimate D2E/DX2 ! ! A18 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A19 A(6,5,8) 91.7578 estimate D2E/DX2 ! ! A20 A(7,5,8) 91.7578 estimate D2E/DX2 ! ! A21 A(1,9,40) 109.4712 estimate D2E/DX2 ! ! A22 A(1,9,41) 109.4712 estimate D2E/DX2 ! ! A23 A(1,9,42) 109.4712 estimate D2E/DX2 ! ! A24 A(40,9,41) 109.4712 estimate D2E/DX2 ! ! A25 A(40,9,42) 109.4712 estimate D2E/DX2 ! ! A26 A(41,9,42) 109.4712 estimate D2E/DX2 ! ! A27 A(1,10,12) 109.5 estimate D2E/DX2 ! ! A28 A(1,10,33) 121.3968 estimate D2E/DX2 ! ! A29 A(12,10,33) 108.5499 estimate D2E/DX2 ! ! A30 A(2,11,19) 128.05 estimate D2E/DX2 ! ! A31 A(2,11,26) 137.49 estimate D2E/DX2 ! ! A32 A(19,11,26) 94.3304 estimate D2E/DX2 ! ! A33 A(10,12,13) 109.4712 estimate D2E/DX2 ! ! A34 A(10,12,14) 109.4712 estimate D2E/DX2 ! ! A35 A(10,12,15) 109.4712 estimate D2E/DX2 ! ! A36 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A37 A(13,12,15) 109.4713 estimate D2E/DX2 ! ! A38 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A39 A(12,15,16) 109.4712 estimate D2E/DX2 ! ! A40 A(12,15,17) 109.4712 estimate D2E/DX2 ! ! A41 A(12,15,18) 109.4712 estimate D2E/DX2 ! ! A42 A(16,15,17) 109.4713 estimate D2E/DX2 ! ! A43 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A44 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A45 A(11,19,20) 109.4712 estimate D2E/DX2 ! ! A46 A(11,19,21) 109.4712 estimate D2E/DX2 ! ! A47 A(11,19,22) 109.4712 estimate D2E/DX2 ! ! A48 A(20,19,21) 109.4712 estimate D2E/DX2 ! ! A49 A(20,19,22) 109.4713 estimate D2E/DX2 ! ! A50 A(21,19,22) 109.4712 estimate D2E/DX2 ! ! A51 A(19,22,23) 109.4712 estimate D2E/DX2 ! ! A52 A(19,22,24) 109.4712 estimate D2E/DX2 ! ! A53 A(19,22,25) 109.4712 estimate D2E/DX2 ! ! A54 A(23,22,24) 109.4713 estimate D2E/DX2 ! ! A55 A(23,22,25) 109.4712 estimate D2E/DX2 ! ! A56 A(24,22,25) 109.4712 estimate D2E/DX2 ! ! A57 A(11,26,27) 109.4712 estimate D2E/DX2 ! ! A58 A(11,26,28) 109.4712 estimate D2E/DX2 ! ! A59 A(11,26,29) 109.4712 estimate D2E/DX2 ! ! A60 A(27,26,28) 109.4713 estimate D2E/DX2 ! ! A61 A(27,26,29) 109.4712 estimate D2E/DX2 ! ! A62 A(28,26,29) 109.4712 estimate D2E/DX2 ! ! A63 A(26,29,30) 109.4712 estimate D2E/DX2 ! ! A64 A(26,29,31) 109.4712 estimate D2E/DX2 ! ! A65 A(26,29,32) 109.4712 estimate D2E/DX2 ! ! A66 A(30,29,31) 109.4713 estimate D2E/DX2 ! ! A67 A(30,29,32) 109.4712 estimate D2E/DX2 ! ! A68 A(31,29,32) 109.4712 estimate D2E/DX2 ! ! A69 A(10,33,34) 51.7556 estimate D2E/DX2 ! ! A70 A(10,33,35) 105.8822 estimate D2E/DX2 ! ! A71 A(10,33,36) 144.2212 estimate D2E/DX2 ! ! A72 A(34,33,35) 109.4712 estimate D2E/DX2 ! ! A73 A(34,33,36) 109.4712 estimate D2E/DX2 ! ! A74 A(35,33,36) 109.4713 estimate D2E/DX2 ! ! A75 A(33,36,37) 109.4712 estimate D2E/DX2 ! ! A76 A(33,36,38) 109.4712 estimate D2E/DX2 ! ! A77 A(33,36,39) 109.4712 estimate D2E/DX2 ! ! A78 A(37,36,38) 109.4713 estimate D2E/DX2 ! ! A79 A(37,36,39) 109.4712 estimate D2E/DX2 ! ! A80 A(38,36,39) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,3,2) 143.9018 estimate D2E/DX2 ! ! D3 D(10,1,3,2) -119.6115 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(9,1,4,2) -138.5815 estimate D2E/DX2 ! ! D6 D(10,1,4,2) 110.4065 estimate D2E/DX2 ! ! D7 D(3,1,9,40) 90.4544 estimate D2E/DX2 ! ! D8 D(3,1,9,41) -149.5456 estimate D2E/DX2 ! ! D9 D(3,1,9,42) -29.5456 estimate D2E/DX2 ! ! D10 D(4,1,9,40) -150.0 estimate D2E/DX2 ! ! D11 D(4,1,9,41) -30.0 estimate D2E/DX2 ! ! D12 D(4,1,9,42) 90.0 estimate D2E/DX2 ! ! D13 D(10,1,9,40) -23.0523 estimate D2E/DX2 ! ! D14 D(10,1,9,41) 96.9477 estimate D2E/DX2 ! ! D15 D(10,1,9,42) -143.0523 estimate D2E/DX2 ! ! D16 D(3,1,10,12) 97.3155 estimate D2E/DX2 ! ! D17 D(3,1,10,33) -30.3831 estimate D2E/DX2 ! ! D18 D(4,1,10,12) 10.9586 estimate D2E/DX2 ! ! D19 D(4,1,10,33) -116.74 estimate D2E/DX2 ! ! D20 D(9,1,10,12) -130.6313 estimate D2E/DX2 ! ! D21 D(9,1,10,33) 101.6702 estimate D2E/DX2 ! ! D22 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D23 D(5,2,3,1) -90.0 estimate D2E/DX2 ! ! D24 D(11,2,3,1) 137.7195 estimate D2E/DX2 ! ! D25 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D26 D(5,2,4,1) 109.9139 estimate D2E/DX2 ! ! D27 D(11,2,4,1) -70.0861 estimate D2E/DX2 ! ! D28 D(3,2,5,6) -152.0 estimate D2E/DX2 ! ! D29 D(3,2,5,7) -32.0 estimate D2E/DX2 ! ! D30 D(3,2,5,8) 88.0 estimate D2E/DX2 ! ! D31 D(4,2,5,6) 133.7901 estimate D2E/DX2 ! ! D32 D(4,2,5,7) -106.2099 estimate D2E/DX2 ! ! D33 D(4,2,5,8) 13.7901 estimate D2E/DX2 ! ! D34 D(11,2,5,6) -46.2099 estimate D2E/DX2 ! ! D35 D(11,2,5,7) 73.7901 estimate D2E/DX2 ! ! D36 D(11,2,5,8) -166.2099 estimate D2E/DX2 ! ! D37 D(3,2,11,19) 162.5801 estimate D2E/DX2 ! ! D38 D(3,2,11,26) -12.1422 estimate D2E/DX2 ! ! D39 D(4,2,11,19) -133.2096 estimate D2E/DX2 ! ! D40 D(4,2,11,26) 52.0681 estimate D2E/DX2 ! ! D41 D(5,2,11,19) 46.7904 estimate D2E/DX2 ! ! D42 D(5,2,11,26) -127.9319 estimate D2E/DX2 ! ! D43 D(1,10,12,13) -83.0055 estimate D2E/DX2 ! ! D44 D(1,10,12,14) 36.9944 estimate D2E/DX2 ! ! D45 D(1,10,12,15) 156.9944 estimate D2E/DX2 ! ! D46 D(33,10,12,13) 51.5642 estimate D2E/DX2 ! ! D47 D(33,10,12,14) 171.5642 estimate D2E/DX2 ! ! D48 D(33,10,12,15) -68.4358 estimate D2E/DX2 ! ! D49 D(1,10,33,34) -137.2983 estimate D2E/DX2 ! ! D50 D(1,10,33,35) -34.7645 estimate D2E/DX2 ! ! D51 D(1,10,33,36) 154.2788 estimate D2E/DX2 ! ! D52 D(12,10,33,34) 94.5824 estimate D2E/DX2 ! ! D53 D(12,10,33,35) -162.8838 estimate D2E/DX2 ! ! D54 D(12,10,33,36) 26.1595 estimate D2E/DX2 ! ! D55 D(2,11,19,20) 65.1222 estimate D2E/DX2 ! ! D56 D(2,11,19,21) -174.8778 estimate D2E/DX2 ! ! D57 D(2,11,19,22) -54.8778 estimate D2E/DX2 ! ! D58 D(26,11,19,20) -118.4514 estimate D2E/DX2 ! ! D59 D(26,11,19,21) 1.5485 estimate D2E/DX2 ! ! D60 D(26,11,19,22) 121.5485 estimate D2E/DX2 ! ! D61 D(2,11,26,27) -60.3355 estimate D2E/DX2 ! ! D62 D(2,11,26,28) 59.6645 estimate D2E/DX2 ! ! D63 D(2,11,26,29) 179.6645 estimate D2E/DX2 ! ! D64 D(19,11,26,27) 123.8302 estimate D2E/DX2 ! ! D65 D(19,11,26,28) -116.1698 estimate D2E/DX2 ! ! D66 D(19,11,26,29) 3.8302 estimate D2E/DX2 ! ! D67 D(10,12,15,16) 58.4213 estimate D2E/DX2 ! ! D68 D(10,12,15,17) 178.4213 estimate D2E/DX2 ! ! D69 D(10,12,15,18) -61.5787 estimate D2E/DX2 ! ! D70 D(13,12,15,16) -61.5787 estimate D2E/DX2 ! ! D71 D(13,12,15,17) 58.4213 estimate D2E/DX2 ! ! D72 D(13,12,15,18) 178.4213 estimate D2E/DX2 ! ! D73 D(14,12,15,16) 178.4213 estimate D2E/DX2 ! ! D74 D(14,12,15,17) -61.5787 estimate D2E/DX2 ! ! D75 D(14,12,15,18) 58.4213 estimate D2E/DX2 ! ! D76 D(11,19,22,23) 72.9766 estimate D2E/DX2 ! ! D77 D(11,19,22,24) -167.0234 estimate D2E/DX2 ! ! D78 D(11,19,22,25) -47.0234 estimate D2E/DX2 ! ! D79 D(20,19,22,23) -47.0234 estimate D2E/DX2 ! ! D80 D(20,19,22,24) 72.9766 estimate D2E/DX2 ! ! D81 D(20,19,22,25) -167.0234 estimate D2E/DX2 ! ! D82 D(21,19,22,23) -167.0234 estimate D2E/DX2 ! ! D83 D(21,19,22,24) -47.0234 estimate D2E/DX2 ! ! D84 D(21,19,22,25) 72.9766 estimate D2E/DX2 ! ! D85 D(11,26,29,30) -62.9231 estimate D2E/DX2 ! ! D86 D(11,26,29,31) 57.0769 estimate D2E/DX2 ! ! D87 D(11,26,29,32) 177.0769 estimate D2E/DX2 ! ! D88 D(27,26,29,30) 177.0769 estimate D2E/DX2 ! ! D89 D(27,26,29,31) -62.9231 estimate D2E/DX2 ! ! D90 D(27,26,29,32) 57.0769 estimate D2E/DX2 ! ! D91 D(28,26,29,30) 57.0769 estimate D2E/DX2 ! ! D92 D(28,26,29,31) 177.0769 estimate D2E/DX2 ! ! D93 D(28,26,29,32) -62.9231 estimate D2E/DX2 ! ! D94 D(10,33,36,37) 65.7346 estimate D2E/DX2 ! ! D95 D(10,33,36,38) -174.2654 estimate D2E/DX2 ! ! D96 D(10,33,36,39) -54.2654 estimate D2E/DX2 ! ! D97 D(34,33,36,37) 14.9619 estimate D2E/DX2 ! ! D98 D(34,33,36,38) 134.9619 estimate D2E/DX2 ! ! D99 D(34,33,36,39) -105.0381 estimate D2E/DX2 ! ! D100 D(35,33,36,37) -105.0381 estimate D2E/DX2 ! ! D101 D(35,33,36,38) 14.9619 estimate D2E/DX2 ! ! D102 D(35,33,36,39) 134.9619 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 252. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.393443 -2.409836 0.000000 2 12 0 -3.423579 -0.160411 0.000000 3 17 0 -1.073579 -0.160411 0.000000 4 17 0 -2.743443 -2.409836 0.000000 5 6 0 -4.177523 -0.160411 -1.992101 6 1 0 -5.136827 0.313195 -2.010392 7 1 0 -3.503642 0.374175 -2.628499 8 1 0 -4.453060 -0.823317 -2.785534 9 6 0 1.228393 -3.445278 -0.913460 10 8 0 0.721511 -2.997159 1.578712 11 8 0 -3.361163 1.333393 1.358328 12 6 0 -0.118560 -3.630811 2.547043 13 1 0 -0.584300 -2.885527 3.157402 14 1 0 -0.871266 -4.203119 2.046246 15 6 0 0.730399 -4.562162 3.432172 16 1 0 1.500300 -3.994466 3.911624 17 1 0 0.106692 -5.015239 4.174205 18 1 0 1.174065 -5.323890 2.825681 19 6 0 -4.407857 2.236542 1.723916 20 1 0 -5.202555 1.691845 2.189384 21 1 0 -4.026913 2.965887 2.407903 22 6 0 -4.939567 2.943408 0.463272 23 1 0 -5.518493 2.253864 -0.114893 24 1 0 -5.553484 3.771287 0.750712 25 1 0 -4.116159 3.296205 -0.121906 26 6 0 -2.384381 1.954603 2.197909 27 1 0 -1.975831 1.227421 2.868126 28 1 0 -1.601330 2.361870 1.593041 29 6 0 -3.047479 3.084039 3.008017 30 1 0 -3.411124 3.836292 2.339603 31 1 0 -3.863259 2.685368 3.574113 32 1 0 -2.328777 3.515196 3.673203 33 6 0 1.590675 -2.086393 2.256915 34 1 0 1.782756 -3.101047 1.976767 35 1 0 1.972589 -1.429880 1.503236 36 6 0 2.282677 -1.784663 3.599187 37 1 0 2.997504 -2.551800 3.812313 38 1 0 2.780888 -0.839636 3.539110 39 1 0 1.550444 -1.752910 4.378755 40 1 0 2.066315 -3.453505 -0.248088 41 1 0 0.933621 -4.451199 -1.128246 42 1 0 1.499968 -2.951283 -1.822918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.773810 0.000000 3 Cl 2.350000 2.350000 0.000000 4 Cl 2.350000 2.350000 2.801492 0.000000 5 C 4.831941 2.130000 3.688216 3.329410 0.000000 6 H 5.827201 2.683505 4.558066 4.145463 1.070000 7 H 4.932855 2.683505 3.619392 3.903540 1.070000 8 H 5.172691 3.042774 4.429394 3.633047 1.070000 9 C 2.130000 5.767634 4.113859 4.205000 6.416990 10 O 2.020000 5.265096 3.709692 3.852685 6.693159 11 O 4.966305 2.020000 3.051155 4.029689 3.758094 12 C 2.837916 5.427178 4.409441 3.855933 7.008758 13 H 3.198734 5.045489 4.199386 3.854526 6.845064 14 H 2.762481 5.200473 4.535587 3.302731 6.601748 15 C 4.204205 6.957784 5.865966 5.336655 8.537322 16 H 4.625809 7.365145 6.051911 5.985082 9.043872 17 H 4.945932 7.311371 6.510482 5.686420 8.941319 18 H 4.351237 7.468890 6.300627 5.641192 8.860702 19 C 6.377792 3.112245 4.453614 5.227905 4.428004 20 H 6.689152 3.374761 5.027196 5.259698 4.686828 21 H 6.920874 3.991960 4.928886 6.028573 5.399672 22 C 7.038401 3.485187 4.979375 5.804722 4.030292 23 H 6.930328 3.198529 5.059564 5.428094 3.339287 24 H 8.086772 4.534127 6.007609 6.831265 4.987438 25 H 6.814131 3.527424 4.606555 5.870104 3.930597 26 C 5.276644 3.222424 3.319983 4.899802 5.024423 27 H 4.894868 3.499742 3.311538 4.695211 5.513197 28 H 5.173582 3.495750 3.029554 5.158621 5.084478 29 C 6.802554 4.440279 4.844678 6.270827 6.066683 30 H 7.320810 4.631148 5.187629 6.703257 5.943456 31 H 7.125658 4.589777 5.353041 6.323715 6.259389 32 H 7.234911 5.310470 5.345842 6.983579 7.001687 33 C 3.022417 5.826304 3.987646 4.897230 7.418603 34 H 3.020136 6.297688 4.551219 4.987169 7.741071 35 H 2.969535 5.743683 3.626349 5.045888 7.186989 36 C 4.528421 6.939286 5.182354 6.213442 8.696832 37 H 5.104155 7.841095 6.068458 6.892920 9.533676 38 H 5.006715 7.175100 5.276700 6.746040 8.914883 39 H 4.835674 6.815457 5.347433 6.167861 8.713981 40 H 2.683505 6.406633 4.556858 4.927937 7.271284 41 H 2.683505 6.218440 4.869564 4.354411 6.729109 42 H 2.683505 5.945865 4.211311 4.650025 6.328625 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.536242 1.536242 0.000000 9 C 7.472978 6.318365 6.531328 0.000000 10 O 7.626285 6.849703 7.109741 2.582375 0.000000 11 O 3.942342 4.103071 4.797419 7.004337 5.955709 12 C 7.842729 7.367831 7.423361 3.718035 1.430000 13 H 7.593644 7.254300 7.385019 4.491224 2.051796 14 H 7.419462 7.052253 6.899160 3.707121 2.051796 15 C 9.370963 8.889672 8.916674 4.514415 2.425826 16 H 9.883201 9.321891 9.505293 4.863843 2.653980 17 H 9.702367 9.399844 9.316733 5.441261 3.344732 18 H 9.746368 9.170440 9.132657 4.184890 2.678323 19 C 4.263300 4.819703 5.449763 8.426514 7.329605 20 H 4.420760 5.275847 5.624730 8.796293 7.579857 21 H 5.271624 5.688245 6.442938 8.930438 7.667659 22 C 3.616068 4.268710 4.997963 8.986347 8.281445 23 H 2.739486 3.729755 4.211474 8.867830 8.329417 24 H 4.444738 5.211649 5.901385 10.042018 9.266768 25 H 3.675119 3.898262 4.917202 8.639351 8.117979 26 C 5.289610 5.200453 6.068852 7.203574 5.877918 27 H 5.884526 5.768459 6.504311 6.811869 5.175452 28 H 5.448076 5.038960 6.119615 6.929130 5.840803 29 C 6.101425 6.270707 7.127996 8.734589 7.295832 30 H 5.857706 6.056142 7.004614 9.226527 8.022075 31 H 6.199667 6.628976 7.287238 9.145930 7.569203 32 H 7.102197 7.138471 8.065392 9.063064 7.490121 33 C 8.320290 7.474873 7.971724 3.468298 1.430000 34 H 8.685339 7.825065 8.170249 2.962975 1.138193 35 H 8.119587 7.093303 7.749221 3.233586 2.006802 36 C 9.535063 8.770754 9.330541 4.922716 2.826606 37 H 10.405740 9.607824 10.100997 5.124547 3.219854 38 H 9.737361 8.888647 9.608922 5.387484 3.569187 39 H 9.476792 8.897746 9.393255 5.565551 3.174197 40 H 8.317391 7.165327 7.473872 1.070000 2.313860 41 H 7.767108 6.724901 6.702571 1.070000 3.080073 42 H 7.398581 6.061661 6.394795 1.070000 3.489870 11 12 13 14 15 11 O 0.000000 12 C 6.047383 0.000000 13 H 5.361616 1.070000 0.000000 14 H 6.109483 1.070000 1.747303 0.000000 15 C 7.469892 1.540000 2.148263 2.148263 0.000000 16 H 7.651093 2.148263 2.478739 3.024482 1.070000 17 H 7.762751 2.148263 2.459070 2.478739 1.070000 18 H 8.187847 2.148263 3.024483 2.459070 1.070000 19 C 1.430000 7.314467 6.550577 7.353952 8.691501 20 H 2.051796 7.369233 6.574015 7.316499 8.709596 21 H 2.051796 7.668834 6.830255 7.841145 8.963965 22 C 2.425826 8.414545 7.759071 8.374349 9.863897 23 H 2.769787 8.418704 7.840123 8.243778 9.903966 24 H 3.334486 9.357150 8.648591 9.337705 10.776075 25 H 2.571720 8.431349 7.838476 8.453998 9.893156 26 C 1.430000 6.037607 5.252408 6.342718 7.327585 27 H 2.051796 5.211043 4.351595 5.602349 6.415691 28 H 2.051796 6.246675 5.569269 6.620987 7.534028 29 C 2.425826 7.340319 6.459512 7.665741 8.539126 30 H 2.688848 8.163434 7.337751 8.436177 9.427617 31 H 2.643792 7.414294 6.477661 7.664049 8.581872 32 H 3.344358 7.564305 6.654210 8.021454 8.640623 33 C 6.084661 2.321828 2.485962 3.253623 2.872410 34 H 6.819577 2.054476 2.653922 2.874583 2.315280 35 H 6.008792 3.210380 3.375330 4.009143 3.882657 36 C 6.826174 3.206432 3.102681 4.267072 3.186214 37 H 7.845343 3.532000 3.656446 4.562151 3.053822 38 H 6.870419 4.145076 3.956749 5.184582 4.251252 39 H 6.540040 3.109221 2.707702 4.160385 3.075775 40 H 7.412994 3.552165 4.352668 3.802009 4.069166 41 H 7.621662 3.909971 4.808554 3.660132 4.566293 42 H 7.218682 4.709348 5.399268 4.707471 5.550059 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747303 0.000000 19 C 8.861029 8.886697 9.462128 0.000000 20 H 8.957036 8.781377 9.501931 1.070000 0.000000 21 H 9.014309 9.159960 9.795157 1.070000 1.747303 22 C 10.074577 10.127971 10.550151 1.540000 2.148263 23 H 10.223400 10.142924 10.528992 2.148263 2.392775 24 H 10.956922 10.998224 11.501637 2.148263 2.552843 25 H 10.048276 10.264947 10.534741 2.148263 3.016005 26 C 7.308830 7.660933 8.126075 2.097286 2.830409 27 H 6.359282 6.709213 7.269340 2.870939 3.329884 28 H 7.443046 8.000092 8.263965 2.812370 3.711250 29 C 8.461917 8.769669 9.409992 2.053727 2.693087 30 H 9.376253 9.700020 10.255202 1.982863 2.798293 31 H 8.573322 8.684466 9.491206 1.980217 2.167550 32 H 8.432894 8.885428 9.545556 3.123659 3.712805 33 C 2.527246 3.802150 3.313373 7.413112 7.773520 34 H 2.149803 3.361853 2.456052 8.177865 8.474172 35 H 3.549717 4.844630 4.189250 7.362162 7.854849 36 C 2.364944 3.937280 3.788595 8.028073 8.372714 37 H 2.081530 3.815270 3.461625 9.062504 9.374614 38 H 3.425146 4.999033 4.816574 8.027194 8.483249 39 H 2.290262 3.573381 3.912236 7.646256 7.890670 40 H 4.232755 5.082894 3.707089 8.841964 9.233221 41 H 5.092153 5.396104 4.056223 9.021756 9.294962 42 H 5.828654 6.493583 5.229241 8.625309 9.087410 21 22 23 24 25 21 H 0.000000 22 C 2.148263 0.000000 23 H 3.016005 1.070000 0.000000 24 H 2.392775 1.070000 1.747303 0.000000 25 H 2.552843 1.070000 1.747303 1.747303 0.000000 26 C 1.940284 3.242788 3.906567 3.929113 3.190688 27 H 2.727821 4.184695 4.743674 4.873839 4.219143 28 H 2.629123 3.571889 4.274678 4.279660 3.184084 29 C 1.154724 3.174193 4.067882 3.442063 3.314138 30 H 1.068394 2.579535 3.601337 2.668053 2.616829 31 H 1.210586 3.301871 4.066295 3.465209 3.754682 32 H 2.187782 4.176939 5.110275 4.359503 4.200659 33 C 7.556827 8.435645 8.660461 9.360559 8.197506 34 H 8.411053 9.166009 9.292919 10.126826 8.951338 35 H 7.492343 8.245306 8.503212 9.179335 7.877171 36 C 7.987353 9.184194 9.537418 10.019371 8.978132 37 H 9.042106 10.218145 10.537531 11.066807 10.014062 38 H 7.880850 9.131135 9.581295 9.924592 8.836146 39 H 7.566915 8.916650 9.285310 9.702847 8.823825 40 H 9.240688 9.513617 9.493214 10.547822 9.154097 41 H 9.598146 9.576402 9.360264 10.640596 9.302434 42 H 9.135599 9.024503 8.903354 10.078080 8.571198 26 27 28 29 30 26 C 0.000000 27 H 1.070000 0.000000 28 H 1.070000 1.747303 0.000000 29 C 1.540000 2.148263 2.148263 0.000000 30 H 2.148263 3.024172 2.450843 1.070000 0.000000 31 H 2.148263 2.487250 3.024172 1.070000 1.747303 32 H 2.148263 2.450844 2.487250 1.070000 1.747303 33 C 5.668704 4.906618 5.515131 6.986415 7.752615 34 H 6.555420 5.801476 6.437604 7.915171 8.673795 35 H 5.560619 4.951180 5.211365 6.916713 7.577364 36 C 6.142241 5.267066 6.025269 7.243225 8.099448 37 H 7.202684 6.317282 7.086508 8.303698 9.167722 38 H 6.023836 5.229657 5.765472 7.046074 7.851379 39 H 5.829631 4.857878 5.884326 6.812921 7.746901 40 H 7.418843 6.925373 7.117581 8.915862 9.478377 41 H 7.943976 7.528786 7.762041 9.472996 9.979244 42 H 7.437939 7.179738 7.036790 8.968964 9.355030 31 32 33 34 35 31 H 0.000000 32 H 1.747303 0.000000 33 C 7.365467 6.981818 0.000000 34 H 8.240849 7.972281 1.070000 0.000000 35 H 7.435113 6.903932 1.070000 1.747302 0.000000 36 C 7.599627 7.025631 1.540000 2.148263 2.148263 37 H 8.634508 8.074470 2.148263 2.268593 2.764234 38 H 7.521407 6.715000 2.148263 2.924237 2.268593 39 H 7.046554 6.580205 2.148263 2.764234 2.924237 40 H 9.351728 9.124481 2.893142 2.270377 2.677869 41 H 9.800654 9.857008 4.181309 3.490709 4.139145 42 H 9.469106 9.310316 4.171487 3.813136 3.688000 36 37 38 39 40 36 C 0.000000 37 H 1.070000 0.000000 38 H 1.070000 1.747303 0.000000 39 H 1.070000 1.747303 1.747303 0.000000 40 H 4.199211 4.262281 4.656801 4.956392 0.000000 41 H 5.592762 5.681237 6.183849 6.163465 1.747303 42 H 5.601148 5.844487 5.903486 6.316597 1.747303 41 42 41 H 0.000000 42 H 1.747303 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.756056 -1.222055 -0.431647 2 12 0 -1.929677 -1.096924 0.369201 3 17 0 -0.314027 -0.411844 -1.193758 4 17 0 0.140406 -1.907135 1.131312 5 6 0 -2.728483 -3.000028 -0.157109 6 1 0 -3.727984 -3.082811 0.215778 7 1 0 -2.735616 -3.101656 -1.222248 8 1 0 -2.557370 -4.048000 -0.025292 9 6 0 3.480127 -1.985340 -1.422543 10 8 0 3.163266 0.173666 -0.041618 11 8 0 -2.759711 0.738769 0.221964 12 6 0 3.173449 0.462913 1.358787 13 1 0 2.408241 1.177022 1.581059 14 1 0 2.993160 -0.436272 1.910024 15 6 0 4.545222 1.040779 1.753638 16 1 0 4.737613 1.924872 1.182442 17 1 0 4.543655 1.282838 2.795898 18 1 0 5.307513 0.316131 1.556920 19 6 0 -4.071253 1.147462 0.619111 20 1 0 -4.164045 1.064902 1.681877 21 1 0 -4.232637 2.163468 0.324854 22 6 0 -5.117860 0.244130 -0.059273 23 1 0 -5.106048 -0.722329 0.399766 24 1 0 -6.089245 0.679207 0.050359 25 1 0 -4.885476 0.147872 -1.099288 26 6 0 -2.412509 2.011471 -0.329924 27 1 0 -1.519226 2.370884 0.136733 28 1 0 -2.249445 1.911230 -1.382664 29 6 0 -3.558949 3.009060 -0.080741 30 1 0 -4.438965 2.675501 -0.589869 31 1 0 -3.756095 3.070851 0.969123 32 1 0 -3.278339 3.973956 -0.448345 33 6 0 3.207482 1.408449 -0.761518 34 1 0 4.022934 0.772821 -0.485990 35 1 0 2.896246 1.177268 -1.758808 36 6 0 3.657263 2.879669 -0.692169 37 1 0 4.725225 2.924216 -0.643462 38 1 0 3.318097 3.397829 -1.564738 39 1 0 3.240977 3.339172 0.179876 40 1 0 4.155743 -1.182520 -1.632120 41 1 0 3.963843 -2.703751 -0.794209 42 1 0 3.186877 -2.453182 -2.339073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4760453 0.1856512 0.1536763 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 12 2 D and up 1 237.5484804 -10.00000000 0.00000000 2 47.7520367 -55.89939680 0.00000000 2 10.7837852 -20.13919570 0.00000000 2 3.1992124 -7.06791070 0.00000000 2 1.0636953 -0.81331090 0.00000000 S - D 0 348.3008631 3.00000000 0.00000000 1 59.4680133 44.00756600 0.00000000 2 19.0767582 107.38613440 0.00000000 2 5.2965613 35.82890880 0.00000000 2 1.3867373 10.11434350 0.00000000 P - D 0 1256.8739085 5.00000000 0.00000000 1 189.8608839 117.10536720 0.00000000 2 54.6949631 420.59720730 0.00000000 2 13.8990137 107.61229590 0.00000000 2 3.9597181 29.10025760 0.00000000 2 1.2552787 7.08755700 0.00000000 2 12 2 D and up 1 237.5484804 -10.00000000 0.00000000 2 47.7520367 -55.89939680 0.00000000 2 10.7837852 -20.13919570 0.00000000 2 3.1992124 -7.06791070 0.00000000 2 1.0636953 -0.81331090 0.00000000 S - D 0 348.3008631 3.00000000 0.00000000 1 59.4680133 44.00756600 0.00000000 2 19.0767582 107.38613440 0.00000000 2 5.2965613 35.82890880 0.00000000 2 1.3867373 10.11434350 0.00000000 P - D 0 1256.8739085 5.00000000 0.00000000 1 189.8608839 117.10536720 0.00000000 2 54.6949631 420.59720730 0.00000000 2 13.8990137 107.61229590 0.00000000 2 3.9597181 29.10025760 0.00000000 2 1.2552787 7.08755700 0.00000000 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.7250000000D+00 -0.4058454176D+00 0.1112000000D+00 0.1168870451D+01 S 1 1.00 0.000000000000 0.4040000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1240000000D+01 -0.7497529903D-01 0.1346000000D+00 0.1017818287D+01 P 1 1.00 0.000000000000 0.4220000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7250000000D+00 -0.4058454176D+00 0.1112000000D+00 0.1168870451D+01 S 1 1.00 0.000000000000 0.4040000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1240000000D+01 -0.7497529903D-01 0.1346000000D+00 0.1017818287D+01 P 1 1.00 0.000000000000 0.4220000000D-01 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 33 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 35 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 36 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 37 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 38 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 39 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 40 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 41 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 42 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 949.4772008664 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8248 LenP2D= 22595. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 3.57D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.455215527 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22666 -19.22388 -10.27358 -10.26318 -10.23524 Alpha occ. eigenvalues -- -10.22011 -10.19783 -10.19648 -10.19392 -10.18862 Alpha occ. eigenvalues -- -10.07060 -10.06785 -1.14776 -1.11856 -0.89208 Alpha occ. eigenvalues -- -0.80778 -0.78969 -0.77228 -0.76587 -0.73294 Alpha occ. eigenvalues -- -0.70774 -0.70143 -0.62151 -0.61565 -0.61154 Alpha occ. eigenvalues -- -0.60110 -0.59292 -0.55674 -0.55624 -0.53043 Alpha occ. eigenvalues -- -0.52987 -0.50095 -0.47329 -0.46054 -0.44656 Alpha occ. eigenvalues -- -0.44145 -0.43648 -0.42813 -0.42568 -0.42047 Alpha occ. eigenvalues -- -0.40822 -0.39773 -0.39015 -0.37994 -0.35130 Alpha occ. eigenvalues -- -0.34684 -0.34337 -0.32818 -0.32668 -0.31941 Alpha occ. eigenvalues -- -0.31783 -0.31025 -0.30095 -0.28564 -0.27804 Alpha occ. eigenvalues -- -0.26743 -0.23925 -0.20046 -0.18793 -0.17614 Alpha virt. eigenvalues -- -0.01107 0.00967 0.03265 0.04550 0.04899 Alpha virt. eigenvalues -- 0.05759 0.07205 0.07704 0.08513 0.10538 Alpha virt. eigenvalues -- 0.11072 0.11503 0.12029 0.12304 0.12441 Alpha virt. eigenvalues -- 0.12801 0.13195 0.13804 0.14132 0.14434 Alpha virt. eigenvalues -- 0.14547 0.16382 0.16787 0.17045 0.17354 Alpha virt. eigenvalues -- 0.17989 0.18667 0.19402 0.19609 0.20252 Alpha virt. eigenvalues -- 0.20575 0.21134 0.21491 0.22015 0.22430 Alpha virt. eigenvalues -- 0.24084 0.24913 0.25665 0.27850 0.28294 Alpha virt. eigenvalues -- 0.28665 0.30112 0.30241 0.30803 0.31669 Alpha virt. eigenvalues -- 0.34143 0.37708 0.41197 0.46058 0.46568 Alpha virt. eigenvalues -- 0.49808 0.50236 0.50814 0.52553 0.52999 Alpha virt. eigenvalues -- 0.53452 0.54707 0.55367 0.56195 0.57824 Alpha virt. eigenvalues -- 0.58425 0.58844 0.60617 0.61909 0.63295 Alpha virt. eigenvalues -- 0.63834 0.65222 0.66349 0.67683 0.67810 Alpha virt. eigenvalues -- 0.68312 0.69141 0.70907 0.72605 0.73436 Alpha virt. eigenvalues -- 0.74426 0.76676 0.77744 0.78993 0.80275 Alpha virt. eigenvalues -- 0.81612 0.82251 0.82512 0.84093 0.84488 Alpha virt. eigenvalues -- 0.84822 0.85401 0.86165 0.87471 0.88235 Alpha virt. eigenvalues -- 0.88888 0.90236 0.90856 0.91240 0.91605 Alpha virt. eigenvalues -- 0.92248 0.92583 0.94049 0.94386 0.94802 Alpha virt. eigenvalues -- 0.95534 0.96194 0.97998 0.98221 0.99322 Alpha virt. eigenvalues -- 1.00179 1.01277 1.01695 1.02419 1.04917 Alpha virt. eigenvalues -- 1.05563 1.05650 1.08125 1.09219 1.12257 Alpha virt. eigenvalues -- 1.13012 1.14966 1.15739 1.18814 1.23680 Alpha virt. eigenvalues -- 1.24372 1.25469 1.27515 1.29408 1.33279 Alpha virt. eigenvalues -- 1.34493 1.36664 1.39263 1.42015 1.42801 Alpha virt. eigenvalues -- 1.46346 1.51419 1.52147 1.53017 1.54619 Alpha virt. eigenvalues -- 1.54678 1.57815 1.59588 1.60102 1.61327 Alpha virt. eigenvalues -- 1.64366 1.66619 1.69799 1.70758 1.75248 Alpha virt. eigenvalues -- 1.76227 1.76414 1.78791 1.79640 1.81375 Alpha virt. eigenvalues -- 1.83764 1.86158 1.87907 1.88118 1.89865 Alpha virt. eigenvalues -- 1.92064 1.95259 1.95674 1.98643 1.99011 Alpha virt. eigenvalues -- 1.99248 2.01645 2.02613 2.03068 2.03355 Alpha virt. eigenvalues -- 2.04353 2.04607 2.06485 2.07433 2.08367 Alpha virt. eigenvalues -- 2.09889 2.09989 2.11988 2.12022 2.12241 Alpha virt. eigenvalues -- 2.13193 2.14158 2.15198 2.17772 2.18152 Alpha virt. eigenvalues -- 2.18200 2.20193 2.20734 2.24376 2.26588 Alpha virt. eigenvalues -- 2.27208 2.28069 2.29998 2.31107 2.33780 Alpha virt. eigenvalues -- 2.35720 2.35871 2.37639 2.39330 2.39440 Alpha virt. eigenvalues -- 2.42046 2.42458 2.42583 2.44319 2.44797 Alpha virt. eigenvalues -- 2.45748 2.48020 2.51265 2.52094 2.53355 Alpha virt. eigenvalues -- 2.53845 2.60274 2.61016 2.65797 2.66237 Alpha virt. eigenvalues -- 2.68402 2.68927 2.70355 2.72359 2.72659 Alpha virt. eigenvalues -- 2.72755 2.75131 2.77823 2.79432 2.81522 Alpha virt. eigenvalues -- 2.82847 2.83531 2.84121 2.84759 2.85036 Alpha virt. eigenvalues -- 2.86116 2.88783 2.90395 2.92655 2.94139 Alpha virt. eigenvalues -- 2.94222 2.94750 2.96115 2.96502 2.96797 Alpha virt. eigenvalues -- 3.02104 3.05396 3.08056 3.19616 3.23693 Alpha virt. eigenvalues -- 3.25178 3.26096 3.27522 3.31439 3.31917 Alpha virt. eigenvalues -- 3.32211 3.34508 3.34968 3.37333 3.38445 Alpha virt. eigenvalues -- 3.38885 3.43320 3.44636 3.47347 3.48551 Alpha virt. eigenvalues -- 3.49441 3.50928 3.53315 3.53597 3.54985 Alpha virt. eigenvalues -- 3.55701 3.57228 3.58836 3.59369 3.68798 Alpha virt. eigenvalues -- 4.06439 4.63059 5.30179 8.08142 9.59014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.472204 -0.007588 0.158523 0.172612 0.001323 0.000731 2 Mg -0.007588 0.447293 0.145757 0.138797 0.350733 -0.026504 3 Cl 0.158523 0.145757 7.417408 -0.146617 -0.008914 0.000098 4 Cl 0.172612 0.138797 -0.146617 7.372599 -0.032147 0.000546 5 C 0.001323 0.350733 -0.008914 -0.032147 5.272108 0.337906 6 H 0.000731 -0.026504 0.000098 0.000546 0.337906 0.703061 7 H 0.000332 -0.022229 -0.000376 0.000245 0.369390 -0.024533 8 H -0.001292 -0.005747 -0.000013 -0.001255 0.380617 -0.049367 9 C 0.349409 -0.002958 -0.002459 -0.001730 -0.000001 0.000000 10 O 0.021099 -0.000308 -0.001847 -0.001103 0.000000 0.000000 11 O -0.001011 0.084908 -0.014678 -0.000541 -0.002259 -0.000008 12 C 0.003482 -0.000517 -0.000655 -0.001980 0.000000 0.000000 13 H -0.003804 0.001207 0.000123 0.000101 0.000000 0.000000 14 H 0.003321 0.000230 -0.000102 0.002930 0.000000 0.000000 15 C 0.000060 0.000014 -0.000005 0.000059 0.000000 0.000000 16 H -0.000825 -0.000024 0.000000 -0.000001 0.000000 0.000000 17 H 0.000038 -0.000002 0.000000 0.000001 0.000000 0.000000 18 H 0.001157 0.000024 0.000000 -0.000002 0.000000 0.000000 19 C 0.000090 -0.006640 0.000633 -0.000052 -0.000113 -0.000101 20 H 0.000012 0.001215 -0.000019 -0.000003 -0.000062 -0.000057 21 H -0.000120 -0.004278 -0.000114 -0.000001 -0.000008 -0.000003 22 C 0.000022 0.002396 -0.000047 0.000001 -0.000798 -0.000656 23 H 0.000051 0.005473 -0.000016 -0.000004 0.000973 0.001446 24 H 0.000000 -0.000439 0.000000 0.000000 0.000024 -0.000009 25 H -0.000057 0.001964 -0.000036 -0.000002 -0.000184 -0.000186 26 C -0.000012 -0.005784 0.000259 -0.000063 0.000046 -0.000009 27 H 0.001044 -0.005133 0.001540 -0.000039 -0.000004 0.000000 28 H 0.000079 0.001257 0.003314 0.000000 0.000007 0.000001 29 C 0.000191 0.002767 0.000460 0.000000 0.000001 0.000000 30 H 0.000019 0.000523 0.000006 0.000000 0.000000 0.000000 31 H -0.000006 0.000707 -0.000004 0.000000 0.000000 0.000000 32 H -0.000004 -0.000136 0.000001 0.000000 0.000000 0.000000 33 C 0.000026 0.000193 0.000516 -0.000036 0.000000 0.000000 34 H 0.003326 -0.000083 0.000064 -0.000037 0.000000 0.000000 35 H 0.006539 0.000270 0.000168 -0.000006 0.000000 0.000000 36 C -0.001813 -0.000002 -0.000017 0.000000 0.000000 0.000000 37 H 0.000496 0.000012 0.000000 0.000000 0.000000 0.000000 38 H -0.000053 -0.000025 0.000002 0.000000 0.000000 0.000000 39 H -0.000218 -0.000013 -0.000001 0.000000 0.000000 0.000000 40 H -0.016568 0.000477 -0.000014 0.000010 0.000000 0.000000 41 H -0.007477 0.000208 0.000006 -0.000030 0.000000 0.000000 42 H -0.020905 -0.000401 -0.000073 -0.000024 0.000000 0.000000 7 8 9 10 11 12 1 Mg 0.000332 -0.001292 0.349409 0.021099 -0.001011 0.003482 2 Mg -0.022229 -0.005747 -0.002958 -0.000308 0.084908 -0.000517 3 Cl -0.000376 -0.000013 -0.002459 -0.001847 -0.014678 -0.000655 4 Cl 0.000245 -0.001255 -0.001730 -0.001103 -0.000541 -0.001980 5 C 0.369390 0.380617 -0.000001 0.000000 -0.002259 0.000000 6 H -0.024533 -0.049367 0.000000 0.000000 -0.000008 0.000000 7 H 0.645556 -0.049994 0.000000 0.000000 -0.000057 0.000000 8 H -0.049994 0.650474 0.000000 0.000000 0.000008 0.000000 9 C 0.000000 0.000000 5.299131 -0.053620 0.000000 0.003430 10 O 0.000000 0.000000 -0.053620 8.647349 0.000000 0.192598 11 O -0.000057 0.000008 0.000000 0.000000 8.346020 0.000000 12 C 0.000000 0.000000 0.003430 0.192598 0.000000 4.796371 13 H 0.000000 0.000000 -0.000017 -0.031132 0.000000 0.387489 14 H 0.000000 0.000000 0.000879 -0.029057 0.000000 0.388303 15 C 0.000000 0.000000 -0.000493 -0.060994 0.000000 0.357523 16 H 0.000000 0.000000 -0.000005 -0.000701 0.000000 -0.033843 17 H 0.000000 0.000000 0.000005 0.002881 0.000000 -0.026115 18 H 0.000000 0.000000 0.000063 0.001284 0.000000 -0.030183 19 C -0.000014 0.000007 0.000000 0.000000 0.216986 0.000000 20 H -0.000001 0.000000 0.000000 0.000000 -0.043220 0.000000 21 H -0.000001 0.000000 0.000000 0.000000 -0.039986 0.000000 22 C 0.000030 0.000021 0.000000 0.000000 -0.056068 0.000000 23 H -0.000062 -0.000047 0.000000 0.000000 -0.000846 0.000000 24 H -0.000001 0.000000 0.000000 0.000000 0.003650 0.000000 25 H -0.000040 0.000008 0.000000 0.000000 -0.000841 0.000000 26 C -0.000008 0.000000 0.000000 0.000000 0.202857 0.000000 27 H -0.000001 0.000000 0.000000 -0.000001 -0.035138 -0.000005 28 H -0.000003 0.000000 0.000000 0.000000 -0.035668 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 -0.025915 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.004602 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.001834 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.002143 0.000000 33 C 0.000000 0.000000 -0.001704 -0.060801 0.000000 -0.032046 34 H 0.000000 0.000000 -0.003014 -0.086816 0.000000 -0.020990 35 H 0.000000 0.000000 0.002048 -0.037937 0.000000 0.005526 36 C 0.000000 0.000000 -0.000011 -0.007910 0.000000 -0.003668 37 H 0.000000 0.000000 0.000018 0.004552 0.000000 0.000829 38 H 0.000000 0.000000 0.000003 0.000671 0.000000 -0.000033 39 H 0.000000 0.000000 -0.000008 -0.003219 0.000000 0.000824 40 H 0.000000 0.000000 0.375563 -0.007299 0.000000 0.000448 41 H 0.000000 0.000000 0.374985 0.000985 0.000000 -0.000133 42 H 0.000000 0.000000 0.371000 0.001518 0.000000 -0.000081 13 14 15 16 17 18 1 Mg -0.003804 0.003321 0.000060 -0.000825 0.000038 0.001157 2 Mg 0.001207 0.000230 0.000014 -0.000024 -0.000002 0.000024 3 Cl 0.000123 -0.000102 -0.000005 0.000000 0.000000 0.000000 4 Cl 0.000101 0.002930 0.000059 -0.000001 0.000001 -0.000002 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000017 0.000879 -0.000493 -0.000005 0.000005 0.000063 10 O -0.031132 -0.029057 -0.060994 -0.000701 0.002881 0.001284 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.387489 0.388303 0.357523 -0.033843 -0.026115 -0.030183 13 H 0.614601 -0.034243 -0.056819 -0.004897 -0.001129 0.005547 14 H -0.034243 0.561652 -0.039343 0.004899 -0.001270 -0.005666 15 C -0.056819 -0.039343 5.005055 0.387757 0.381216 0.385141 16 H -0.004897 0.004899 0.387757 0.567769 -0.022919 -0.029571 17 H -0.001129 -0.001270 0.381216 -0.022919 0.565871 -0.023888 18 H 0.005547 -0.005666 0.385141 -0.029571 -0.023888 0.551347 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000020 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 C 0.000000 0.000000 0.000000 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 C -0.005666 0.004862 0.007258 -0.003662 0.000045 -0.002968 34 H -0.000985 -0.003692 0.019427 -0.004923 -0.000046 0.002030 35 H 0.000417 -0.000217 -0.000233 0.000186 0.000002 -0.000011 36 C 0.003052 0.000190 -0.009499 0.005180 -0.000008 0.000285 37 H 0.000491 0.000028 -0.005023 0.007231 0.000055 0.000330 38 H -0.000208 0.000000 0.000575 -0.000055 -0.000007 -0.000018 39 H -0.000776 -0.000170 0.000282 -0.002126 0.000123 0.000015 40 H -0.000053 -0.000028 -0.000090 0.000007 0.000000 -0.000034 41 H 0.000006 -0.000267 -0.000008 0.000002 -0.000001 0.000009 42 H 0.000005 0.000001 0.000003 0.000000 0.000000 0.000001 19 20 21 22 23 24 1 Mg 0.000090 0.000012 -0.000120 0.000022 0.000051 0.000000 2 Mg -0.006640 0.001215 -0.004278 0.002396 0.005473 -0.000439 3 Cl 0.000633 -0.000019 -0.000114 -0.000047 -0.000016 0.000000 4 Cl -0.000052 -0.000003 -0.000001 0.000001 -0.000004 0.000000 5 C -0.000113 -0.000062 -0.000008 -0.000798 0.000973 0.000024 6 H -0.000101 -0.000057 -0.000003 -0.000656 0.001446 -0.000009 7 H -0.000014 -0.000001 -0.000001 0.000030 -0.000062 -0.000001 8 H 0.000007 0.000000 0.000000 0.000021 -0.000047 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.216986 -0.043220 -0.039986 -0.056068 -0.000846 0.003650 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 5.297556 0.366575 0.555736 0.335881 -0.024727 -0.034710 20 H 0.366575 0.639055 -0.053818 -0.040243 -0.010669 0.002569 21 H 0.555736 -0.053818 0.773831 -0.039089 0.004831 -0.005132 22 C 0.335881 -0.040243 -0.039089 4.958368 0.393898 0.371034 23 H -0.024727 -0.010669 0.004831 0.393898 0.535097 -0.026246 24 H -0.034710 0.002569 -0.005132 0.371034 -0.026246 0.604069 25 H -0.033709 0.005618 -0.007097 0.388878 -0.030164 -0.025985 26 C -0.143065 0.012678 -0.124593 0.011907 -0.001016 0.000127 27 H 0.001263 0.000526 0.005495 -0.000530 0.000001 0.000020 28 H 0.002370 -0.000758 0.006587 0.000947 0.000032 -0.000050 29 C -0.269321 0.002833 -0.119439 0.001240 0.000131 0.000277 30 H -0.154953 0.008602 -0.073485 0.010128 -0.001168 0.003843 31 H -0.108664 0.005118 -0.065652 0.006616 -0.000327 0.000337 32 H 0.032173 -0.001004 0.028054 -0.000976 0.000025 -0.000072 33 C 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 25 26 27 28 29 30 1 Mg -0.000057 -0.000012 0.001044 0.000079 0.000191 0.000019 2 Mg 0.001964 -0.005784 -0.005133 0.001257 0.002767 0.000523 3 Cl -0.000036 0.000259 0.001540 0.003314 0.000460 0.000006 4 Cl -0.000002 -0.000063 -0.000039 0.000000 0.000000 0.000000 5 C -0.000184 0.000046 -0.000004 0.000007 0.000001 0.000000 6 H -0.000186 -0.000009 0.000000 0.000001 0.000000 0.000000 7 H -0.000040 -0.000008 -0.000001 -0.000003 0.000000 0.000000 8 H 0.000008 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 O 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 11 O -0.000841 0.202857 -0.035138 -0.035668 -0.025915 0.004602 12 C 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 13 H 0.000000 -0.000004 0.000020 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C -0.033709 -0.143065 0.001263 0.002370 -0.269321 -0.154953 20 H 0.005618 0.012678 0.000526 -0.000758 0.002833 0.008602 21 H -0.007097 -0.124593 0.005495 0.006587 -0.119439 -0.073485 22 C 0.388878 0.011907 -0.000530 0.000947 0.001240 0.010128 23 H -0.030164 -0.001016 0.000001 0.000032 0.000131 -0.001168 24 H -0.025985 0.000127 0.000020 -0.000050 0.000277 0.003843 25 H 0.565975 0.001486 0.000011 -0.000363 0.000200 0.003907 26 C 0.001486 4.778239 0.393428 0.395746 0.450792 0.005980 27 H 0.000011 0.393428 0.581057 -0.038230 -0.039267 0.003886 28 H -0.000363 0.395746 -0.038230 0.547010 -0.040917 -0.009150 29 C 0.000200 0.450792 -0.039267 -0.040917 5.157546 0.445593 30 H 0.003907 0.005980 0.003886 -0.009150 0.445593 0.664163 31 H 0.000280 -0.000299 -0.007871 0.004033 0.444730 -0.014148 32 H -0.000087 -0.041055 0.000231 0.000571 0.314412 -0.058957 33 C 0.000000 -0.000005 0.000019 -0.000001 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 31 32 33 34 35 36 1 Mg -0.000006 -0.000004 0.000026 0.003326 0.006539 -0.001813 2 Mg 0.000707 -0.000136 0.000193 -0.000083 0.000270 -0.000002 3 Cl -0.000004 0.000001 0.000516 0.000064 0.000168 -0.000017 4 Cl 0.000000 0.000000 -0.000036 -0.000037 -0.000006 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 -0.001704 -0.003014 0.002048 -0.000011 10 O 0.000000 0.000000 -0.060801 -0.086816 -0.037937 -0.007910 11 O 0.001834 0.002143 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 -0.032046 -0.020990 0.005526 -0.003668 13 H 0.000000 0.000000 -0.005666 -0.000985 0.000417 0.003052 14 H 0.000000 0.000000 0.004862 -0.003692 -0.000217 0.000190 15 C 0.000000 0.000000 0.007258 0.019427 -0.000233 -0.009499 16 H 0.000000 0.000000 -0.003662 -0.004923 0.000186 0.005180 17 H 0.000000 0.000000 0.000045 -0.000046 0.000002 -0.000008 18 H 0.000000 0.000000 -0.002968 0.002030 -0.000011 0.000285 19 C -0.108664 0.032173 0.000000 0.000000 0.000000 0.000000 20 H 0.005118 -0.001004 0.000000 0.000000 0.000000 0.000000 21 H -0.065652 0.028054 0.000000 0.000000 0.000000 0.000000 22 C 0.006616 -0.000976 0.000000 0.000000 0.000000 0.000000 23 H -0.000327 0.000025 0.000000 0.000000 0.000000 0.000000 24 H 0.000337 -0.000072 0.000000 0.000000 0.000000 0.000000 25 H 0.000280 -0.000087 0.000000 0.000000 0.000000 0.000000 26 C -0.000299 -0.041055 -0.000005 0.000000 0.000000 0.000000 27 H -0.007871 0.000231 0.000019 0.000000 0.000001 0.000001 28 H 0.004033 0.000571 -0.000001 0.000000 0.000000 0.000000 29 C 0.444730 0.314412 0.000000 0.000000 0.000000 0.000000 30 H -0.014148 -0.058957 0.000000 0.000000 0.000000 0.000000 31 H 0.630804 -0.052377 0.000000 0.000000 0.000000 0.000000 32 H -0.052377 0.684747 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 5.290955 0.366292 0.410516 0.340820 34 H 0.000000 0.000000 0.366292 0.522961 -0.012585 -0.029347 35 H 0.000000 0.000000 0.410516 -0.012585 0.545692 -0.048222 36 C 0.000000 0.000000 0.340820 -0.029347 -0.048222 4.886020 37 H 0.000000 0.000000 -0.056317 -0.018885 0.003517 0.412183 38 H 0.000000 0.000000 -0.018637 0.002318 -0.007650 0.384953 39 H 0.000000 0.000000 -0.045279 0.006013 0.003638 0.369280 40 H 0.000000 0.000000 0.001024 0.003156 -0.000297 -0.000116 41 H 0.000000 0.000000 -0.000029 0.000129 -0.000053 -0.000001 42 H 0.000000 0.000000 -0.000199 -0.000221 -0.000198 0.000006 37 38 39 40 41 42 1 Mg 0.000496 -0.000053 -0.000218 -0.016568 -0.007477 -0.020905 2 Mg 0.000012 -0.000025 -0.000013 0.000477 0.000208 -0.000401 3 Cl 0.000000 0.000002 -0.000001 -0.000014 0.000006 -0.000073 4 Cl 0.000000 0.000000 0.000000 0.000010 -0.000030 -0.000024 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000018 0.000003 -0.000008 0.375563 0.374985 0.371000 10 O 0.004552 0.000671 -0.003219 -0.007299 0.000985 0.001518 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000829 -0.000033 0.000824 0.000448 -0.000133 -0.000081 13 H 0.000491 -0.000208 -0.000776 -0.000053 0.000006 0.000005 14 H 0.000028 0.000000 -0.000170 -0.000028 -0.000267 0.000001 15 C -0.005023 0.000575 0.000282 -0.000090 -0.000008 0.000003 16 H 0.007231 -0.000055 -0.002126 0.000007 0.000002 0.000000 17 H 0.000055 -0.000007 0.000123 0.000000 -0.000001 0.000000 18 H 0.000330 -0.000018 0.000015 -0.000034 0.000009 0.000001 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 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 C 0.000000 0.000000 0.000000 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 C -0.056317 -0.018637 -0.045279 0.001024 -0.000029 -0.000199 34 H -0.018885 0.002318 0.006013 0.003156 0.000129 -0.000221 35 H 0.003517 -0.007650 0.003638 -0.000297 -0.000053 -0.000198 36 C 0.412183 0.384953 0.369280 -0.000116 -0.000001 0.000006 37 H 0.604867 -0.035909 -0.043935 -0.000028 0.000000 0.000000 38 H -0.035909 0.566664 -0.022380 0.000001 0.000000 0.000000 39 H -0.043935 -0.022380 0.631659 0.000005 0.000000 0.000000 40 H -0.000028 0.000001 0.000005 0.632873 -0.033689 -0.029339 41 H 0.000000 0.000000 0.000000 -0.033689 0.597751 -0.025920 42 H 0.000000 0.000000 0.000000 -0.029339 -0.025920 0.613009 Mulliken charges: 1 1 Mg 0.865568 2 Mg 0.902385 3 Cl -0.552871 4 Cl -0.502227 5 C -0.668638 6 H 0.057643 7 H 0.081766 8 H 0.076578 9 C -0.710517 10 O -0.490194 11 O -0.606773 12 C 0.013425 13 H 0.126674 14 H 0.146757 15 C -0.371861 16 H 0.130521 17 H 0.125149 18 H 0.145106 19 C -0.033202 20 H 0.105050 21 H 0.158283 22 C -0.342961 23 H 0.153334 24 H 0.106694 25 H 0.130424 26 C 0.062368 27 H 0.137678 28 H 0.163184 29 C -0.326314 30 H 0.160611 31 H 0.154889 32 H 0.092311 33 C -0.195177 34 H 0.255910 35 H 0.128890 36 C -0.301360 37 H 0.125488 38 H 0.129788 39 H 0.106284 40 H 0.073990 41 H 0.093526 42 H 0.091820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.865568 2 Mg 0.902385 3 Cl -0.552871 4 Cl -0.502227 5 C -0.452651 9 C -0.451182 10 O -0.490194 11 O -0.606773 12 C 0.286857 15 C 0.028916 19 C 0.230131 22 C 0.047491 26 C 0.363230 29 C 0.081498 33 C 0.189624 36 C 0.060200 Electronic spatial extent (au): = 7006.8772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1001 Y= 11.7005 Z= 3.9694 Tot= 12.7385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.9213 YY= -130.8876 ZZ= -123.8610 XY= -8.0812 XZ= 7.1675 YZ= 0.4739 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.9687 YY= -13.9976 ZZ= -6.9710 XY= -8.0812 XZ= 7.1675 YZ= 0.4739 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.7225 YYY= 67.1201 ZZZ= 15.5811 XYY= -9.8722 XXY= 109.2645 XXZ= 57.3535 XZZ= -6.0383 YZZ= 17.4397 YYZ= -6.4465 XYZ= -12.3292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6503.2022 YYYY= -2523.1291 ZZZZ= -814.9482 XXXY= -100.5387 XXXZ= 145.8753 YYYX= -94.4532 YYYZ= -1.7914 ZZZX= 29.3199 ZZZY= -10.2216 XXYY= -1566.7226 XXZZ= -1268.2208 YYZZ= -554.8035 XXYZ= -69.7433 YYXZ= 13.7111 ZZXY= 22.9531 N-N= 9.494772008664D+02 E-N=-3.233831101801D+03 KE= 5.578711735957D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8248 LenP2D= 22595. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.015509380 -0.006677307 -0.025725101 2 12 -0.004933508 -0.004468747 -0.030902084 3 17 0.043705784 0.047708234 0.005375881 4 17 -0.029315481 -0.058194802 0.016425732 5 6 -0.009836674 0.003638367 0.009804743 6 1 -0.016964776 0.030985037 0.000619319 7 1 0.014771246 0.030609247 -0.002062971 8 1 0.001426900 -0.044645702 0.002872466 9 6 -0.025354476 0.016670044 -0.005658247 10 8 -0.202099926 -0.016609242 -0.003121536 11 8 -0.010799145 0.022405766 0.026376281 12 6 0.003373535 -0.025049608 0.018647092 13 1 -0.009958708 0.013875087 0.007237834 14 1 -0.010769975 -0.007402972 -0.011849561 15 6 -0.011906752 0.012457592 -0.011676763 16 1 0.009289216 0.000711378 0.010810726 17 1 -0.008679995 -0.007634569 0.011381634 18 1 0.007228216 -0.013120435 -0.007961161 19 6 -0.120678903 -0.042306382 -0.117464813 20 1 -0.016240398 -0.014007647 0.008834024 21 1 -0.131304393 -0.044804529 -0.088726882 22 6 0.005964534 -0.017786178 0.020708422 23 1 -0.009290597 -0.005686358 -0.015119824 24 1 -0.011941699 0.013843102 0.002995104 25 1 0.012039685 0.007117132 -0.011004553 26 6 0.036756098 0.004360818 0.016148860 27 1 0.009231187 -0.010691480 0.008499931 28 1 0.014211271 0.002113548 -0.008437944 29 6 0.137752642 0.019329403 0.084324776 30 1 0.036608195 0.054879800 0.011833064 31 1 0.012124976 0.004976998 0.047711567 32 1 0.026871023 0.008769714 0.017345908 33 6 0.102170714 0.064521200 0.001704646 34 1 0.158353487 -0.023637726 0.012599834 35 1 -0.003668367 0.005483881 -0.011919132 36 6 -0.049037418 -0.015067446 0.000841884 37 1 0.012780278 -0.008851936 0.007830094 38 1 0.002973933 0.013925226 -0.004770807 39 1 -0.003386393 0.005833248 0.023891253 40 1 0.014468792 -0.000606336 0.006676908 41 1 -0.000416421 -0.018970683 -0.006703693 42 1 0.008972914 0.002005263 -0.018392909 ------------------------------------------------------------------- Cartesian Forces: Max 0.202099926 RMS 0.040162618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.751948024 RMS 0.087481668 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00769 Eigenvalues --- 0.00769 0.00770 0.01238 0.01295 0.01295 Eigenvalues --- 0.01295 0.01295 0.01557 0.01827 0.01827 Eigenvalues --- 0.02561 0.02753 0.02848 0.03289 0.03921 Eigenvalues --- 0.04645 0.04645 0.04645 0.05434 0.05569 Eigenvalues --- 0.05573 0.05573 0.05573 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.06067 0.06067 0.06476 0.09060 Eigenvalues --- 0.09060 0.09060 0.10736 0.11056 0.11056 Eigenvalues --- 0.11228 0.12534 0.12534 0.12534 0.12762 Eigenvalues --- 0.12979 0.12979 0.13015 0.14340 0.14340 Eigenvalues --- 0.14847 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17198 0.17223 0.19129 0.19678 0.20128 Eigenvalues --- 0.21159 0.21988 0.21988 0.21988 0.24859 Eigenvalues --- 0.24971 0.28519 0.28519 0.28519 0.28519 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 --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.40989 0.40989 0.40989 RFO step: Lambda=-1.19316335D+00 EMin= 2.36824107D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.13431893 RMS(Int)= 0.00662707 Iteration 2 RMS(Cart)= 0.02611841 RMS(Int)= 0.00029570 Iteration 3 RMS(Cart)= 0.00048323 RMS(Int)= 0.00021532 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00021532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44086 0.02010 0.00000 0.00529 0.00529 4.44615 R2 4.44086 0.01743 0.00000 0.00461 0.00461 4.44547 R3 4.02512 0.00899 0.00000 0.00232 0.00232 4.02744 R4 3.81725 0.03245 0.00000 0.00817 0.00817 3.82542 R5 4.44086 0.03611 0.00000 0.00901 0.00901 4.44987 R6 4.44086 0.03776 0.00000 0.00943 0.00943 4.45029 R7 4.02512 -0.00675 0.00000 -0.00174 -0.00174 4.02337 R8 3.81725 0.00427 0.00000 0.00108 0.00108 3.81832 R9 2.02201 0.02891 0.00000 0.00622 0.00622 2.02822 R10 2.02201 0.02582 0.00000 0.00555 0.00555 2.02756 R11 2.02201 0.02516 0.00000 0.00541 0.00541 2.02742 R12 2.02201 0.01549 0.00000 0.00333 0.00333 2.02534 R13 2.02201 0.01929 0.00000 0.00415 0.00415 2.02616 R14 2.02201 0.01883 0.00000 0.00405 0.00405 2.02606 R15 2.70231 0.03543 0.00000 0.00744 0.00744 2.70975 R16 2.70231 0.17503 0.00000 0.03676 0.03676 2.73907 R17 2.70231 0.08216 0.00000 0.01725 0.01725 2.71956 R18 2.70231 0.32739 0.00000 0.06876 0.06876 2.77106 R19 2.02201 0.01813 0.00000 0.00390 0.00390 2.02591 R20 2.02201 0.01708 0.00000 0.00367 0.00367 2.02568 R21 2.91018 0.00381 0.00000 0.00087 0.00087 2.91105 R22 2.02201 0.01191 0.00000 0.00256 0.00256 2.02457 R23 2.02201 0.01619 0.00000 0.00348 0.00348 2.02549 R24 2.02201 0.01685 0.00000 0.00362 0.00362 2.02563 R25 2.02201 0.02303 0.00000 0.00495 0.00495 2.02696 R26 2.02201 -0.13401 0.00000 -0.02882 -0.02882 1.99319 R27 2.91018 0.00195 0.00000 0.00045 0.00045 2.91062 R28 2.02201 0.01686 0.00000 0.00363 0.00363 2.02563 R29 2.02201 0.01837 0.00000 0.00395 0.00395 2.02596 R30 2.02201 0.01763 0.00000 0.00379 0.00379 2.02580 R31 2.02201 0.01611 0.00000 0.00347 0.00347 2.02547 R32 2.02201 0.01598 0.00000 0.00344 0.00344 2.02544 R33 2.91018 0.05744 0.00000 0.01308 0.01308 2.92326 R34 2.02201 0.01875 0.00000 0.00403 0.00403 2.02604 R35 2.02201 0.01414 0.00000 0.00304 0.00304 2.02505 R36 2.02201 0.03236 0.00000 0.00696 0.00696 2.02897 R37 2.02201 0.04754 0.00000 0.01022 0.01022 2.03223 R38 2.02201 0.01045 0.00000 0.00225 0.00225 2.02425 R39 2.91018 0.00694 0.00000 0.00158 0.00158 2.91176 R40 2.02201 0.01644 0.00000 0.00354 0.00354 2.02554 R41 2.02201 0.01395 0.00000 0.00300 0.00300 2.02501 R42 2.02201 0.01990 0.00000 0.00428 0.00428 2.02629 A1 1.27718 0.02570 0.00000 0.00624 0.00624 1.28341 A2 2.32635 -0.01405 0.00000 -0.00340 -0.00340 2.32295 A3 2.02423 -0.02573 0.00000 -0.00615 -0.00614 2.01809 A4 2.43631 -0.01834 0.00000 -0.00450 -0.00449 2.43181 A5 2.15551 -0.02897 0.00000 -0.00702 -0.00702 2.14848 A6 1.34237 0.04283 0.00000 0.01036 0.01037 1.35274 A7 1.27718 0.01963 0.00000 0.00482 0.00481 1.28198 A8 1.93260 0.01299 0.00000 0.00315 0.00314 1.93574 A9 1.53989 -0.01354 0.00000 -0.00318 -0.00317 1.53672 A10 1.67342 0.01335 0.00000 0.00347 0.00346 1.67689 A11 2.34468 -0.00181 0.00000 -0.00052 -0.00052 2.34416 A12 2.26509 -0.01154 0.00000 -0.00295 -0.00295 2.26214 A13 1.86442 -0.02282 0.00000 -0.00557 -0.00556 1.85885 A14 1.86442 -0.02251 0.00000 -0.00549 -0.00548 1.85893 A15 1.91063 0.00617 0.00000 0.00152 0.00152 1.91216 A16 1.91063 -0.00436 0.00000 -0.00113 -0.00113 1.90950 A17 2.47296 -0.04368 0.00000 -0.01081 -0.01081 2.46215 A18 1.91063 -0.00915 0.00000 -0.00242 -0.00242 1.90821 A19 1.60148 0.02344 0.00000 0.00589 0.00590 1.60738 A20 1.60148 0.03053 0.00000 0.00763 0.00763 1.60910 A21 1.91063 0.00228 0.00000 0.00057 0.00057 1.91120 A22 1.91063 0.00561 0.00000 0.00139 0.00139 1.91203 A23 1.91063 0.00937 0.00000 0.00233 0.00233 1.91296 A24 1.91063 -0.00398 0.00000 -0.00099 -0.00099 1.90964 A25 1.91063 -0.00555 0.00000 -0.00138 -0.00138 1.90926 A26 1.91063 -0.00774 0.00000 -0.00193 -0.00193 1.90870 A27 1.91114 -0.01383 0.00000 -0.00329 -0.00328 1.90785 A28 2.11877 -0.01645 0.00000 -0.00403 -0.00402 2.11475 A29 1.89455 0.03139 0.00000 0.00766 0.00766 1.90221 A30 2.23489 -0.37361 0.00000 -0.08716 -0.08714 2.14776 A31 2.39965 -0.37898 0.00000 -0.08844 -0.08843 2.31123 A32 1.64638 0.75195 0.00000 0.17545 0.17544 1.82182 A33 1.91063 -0.00707 0.00000 -0.00164 -0.00165 1.90898 A34 1.91063 -0.01092 0.00000 -0.00272 -0.00272 1.90792 A35 1.91063 0.02326 0.00000 0.00557 0.00557 1.91620 A36 1.91063 0.00248 0.00000 0.00050 0.00050 1.91113 A37 1.91063 -0.00057 0.00000 0.00003 0.00003 1.91066 A38 1.91063 -0.00718 0.00000 -0.00173 -0.00173 1.90890 A39 1.91063 0.01053 0.00000 0.00263 0.00263 1.91327 A40 1.91063 -0.00120 0.00000 -0.00031 -0.00031 1.91032 A41 1.91063 0.00101 0.00000 0.00025 0.00025 1.91089 A42 1.91063 -0.00494 0.00000 -0.00123 -0.00123 1.90940 A43 1.91063 -0.00375 0.00000 -0.00090 -0.00090 1.90973 A44 1.91063 -0.00165 0.00000 -0.00044 -0.00044 1.91019 A45 1.91063 -0.00944 0.00000 -0.00268 -0.00270 1.90793 A46 1.91063 0.08693 0.00000 0.02245 0.02243 1.93307 A47 1.91063 -0.03939 0.00000 -0.00932 -0.00931 1.90132 A48 1.91063 -0.01217 0.00000 -0.00305 -0.00309 1.90754 A49 1.91063 0.01326 0.00000 0.00280 0.00277 1.91341 A50 1.91063 -0.03919 0.00000 -0.01019 -0.01014 1.90049 A51 1.91063 0.01056 0.00000 0.00264 0.00264 1.91327 A52 1.91063 0.00065 0.00000 0.00016 0.00016 1.91079 A53 1.91063 0.00113 0.00000 0.00028 0.00027 1.91091 A54 1.91063 -0.00497 0.00000 -0.00123 -0.00123 1.90941 A55 1.91063 -0.00545 0.00000 -0.00135 -0.00135 1.90928 A56 1.91063 -0.00191 0.00000 -0.00049 -0.00049 1.91014 A57 1.91063 -0.19677 0.00000 -0.04664 -0.04643 1.86420 A58 1.91063 -0.18972 0.00000 -0.04464 -0.04484 1.86579 A59 1.91063 0.64811 0.00000 0.15510 0.15590 2.06654 A60 1.91063 0.08336 0.00000 0.01755 0.01514 1.92577 A61 1.91063 -0.18049 0.00000 -0.04281 -0.04246 1.86817 A62 1.91063 -0.16450 0.00000 -0.03857 -0.03852 1.87211 A63 1.91063 0.04174 0.00000 0.01054 0.01049 1.92112 A64 1.91063 0.03348 0.00000 0.00852 0.00846 1.91910 A65 1.91063 -0.03611 0.00000 -0.00932 -0.00930 1.90133 A66 1.91063 0.00394 0.00000 0.00166 0.00154 1.91218 A67 1.91063 -0.02538 0.00000 -0.00668 -0.00666 1.90398 A68 1.91063 -0.01767 0.00000 -0.00471 -0.00469 1.90595 A69 0.90331 0.12770 0.00000 0.03289 0.03293 0.93624 A70 1.84799 0.00136 0.00000 0.00027 0.00030 1.84829 A71 2.51713 -0.01197 0.00000 -0.00256 -0.00257 2.51457 A72 1.91063 -0.00105 0.00000 -0.00075 -0.00087 1.90976 A73 1.91063 -0.10361 0.00000 -0.02581 -0.02582 1.88481 A74 1.91063 0.01335 0.00000 0.00306 0.00302 1.91366 A75 1.91063 0.00682 0.00000 0.00171 0.00171 1.91234 A76 1.91063 -0.01306 0.00000 -0.00329 -0.00328 1.90735 A77 1.91063 0.02171 0.00000 0.00542 0.00542 1.91606 A78 1.91063 0.00036 0.00000 0.00004 0.00004 1.91068 A79 1.91063 -0.00969 0.00000 -0.00233 -0.00234 1.90829 A80 1.91063 -0.00614 0.00000 -0.00156 -0.00155 1.90908 D1 0.00000 -0.00472 0.00000 -0.00116 -0.00117 -0.00117 D2 2.51156 -0.01419 0.00000 -0.00352 -0.00352 2.50804 D3 -2.08761 0.01576 0.00000 0.00380 0.00381 -2.08381 D4 0.00000 0.00472 0.00000 0.00116 0.00117 0.00117 D5 -2.41870 0.00885 0.00000 0.00218 0.00219 -2.41651 D6 1.92696 -0.00873 0.00000 -0.00198 -0.00199 1.92497 D7 1.57873 -0.00036 0.00000 -0.00006 -0.00006 1.57867 D8 -2.61006 -0.00040 0.00000 -0.00007 -0.00007 -2.61013 D9 -0.51567 -0.00070 0.00000 -0.00015 -0.00015 -0.51582 D10 -2.61799 0.00102 0.00000 0.00023 0.00023 -2.61776 D11 -0.52360 0.00099 0.00000 0.00022 0.00022 -0.52338 D12 1.57080 0.00069 0.00000 0.00014 0.00014 1.57094 D13 -0.40234 -0.00226 0.00000 -0.00062 -0.00062 -0.40296 D14 1.69206 -0.00229 0.00000 -0.00063 -0.00063 1.69142 D15 -2.49673 -0.00259 0.00000 -0.00071 -0.00071 -2.49745 D16 1.69848 0.01015 0.00000 0.00255 0.00256 1.70104 D17 -0.53028 -0.00701 0.00000 -0.00172 -0.00171 -0.53199 D18 0.19126 0.00645 0.00000 0.00158 0.00157 0.19283 D19 -2.03750 -0.01070 0.00000 -0.00269 -0.00270 -2.04020 D20 -2.27995 0.01028 0.00000 0.00259 0.00259 -2.27735 D21 1.77448 -0.00688 0.00000 -0.00168 -0.00168 1.77280 D22 0.00000 0.00472 0.00000 0.00116 0.00117 0.00117 D23 -1.57080 -0.01361 0.00000 -0.00356 -0.00357 -1.57437 D24 2.40366 0.00183 0.00000 0.00030 0.00030 2.40396 D25 0.00000 -0.00472 0.00000 -0.00116 -0.00117 -0.00117 D26 1.91836 0.00505 0.00000 0.00114 0.00115 1.91951 D27 -1.22323 -0.00747 0.00000 -0.00211 -0.00211 -1.22534 D28 -2.65290 0.01949 0.00000 0.00493 0.00493 -2.64797 D29 -0.55851 0.00940 0.00000 0.00221 0.00221 -0.55629 D30 1.53589 0.01267 0.00000 0.00308 0.00309 1.53898 D31 2.33508 -0.00636 0.00000 -0.00148 -0.00148 2.33359 D32 -1.85371 -0.01645 0.00000 -0.00420 -0.00421 -1.85792 D33 0.24068 -0.01318 0.00000 -0.00333 -0.00333 0.23735 D34 -0.80652 0.00529 0.00000 0.00155 0.00154 -0.80497 D35 1.28788 -0.00480 0.00000 -0.00118 -0.00118 1.28670 D36 -2.90091 -0.00153 0.00000 -0.00031 -0.00030 -2.90121 D37 2.83756 0.00630 0.00000 0.00142 0.00162 2.83917 D38 -0.21192 -0.01578 0.00000 -0.00385 -0.00405 -0.21597 D39 -2.32495 0.02150 0.00000 0.00534 0.00554 -2.31941 D40 0.90876 -0.00058 0.00000 0.00007 -0.00012 0.90863 D41 0.81665 0.00529 0.00000 0.00114 0.00133 0.81798 D42 -2.23283 -0.01679 0.00000 -0.00413 -0.00433 -2.23716 D43 -1.44872 0.00707 0.00000 0.00171 0.00171 -1.44701 D44 0.64567 -0.00091 0.00000 -0.00034 -0.00034 0.64534 D45 2.74007 -0.00214 0.00000 -0.00072 -0.00072 2.73935 D46 0.89997 -0.00036 0.00000 -0.00004 -0.00005 0.89992 D47 2.99436 -0.00833 0.00000 -0.00210 -0.00210 2.99226 D48 -1.19443 -0.00957 0.00000 -0.00248 -0.00248 -1.19691 D49 -2.39631 0.00351 0.00000 0.00163 0.00162 -2.39469 D50 -0.60676 0.01600 0.00000 0.00429 0.00430 -0.60246 D51 2.69267 -0.01479 0.00000 -0.00428 -0.00428 2.68839 D52 1.65077 0.00628 0.00000 0.00219 0.00218 1.65295 D53 -2.84286 0.01877 0.00000 0.00485 0.00486 -2.83800 D54 0.45657 -0.01202 0.00000 -0.00372 -0.00372 0.45285 D55 1.13660 -0.00544 0.00000 -0.00169 -0.00160 1.13499 D56 -3.05219 0.02711 0.00000 0.00668 0.00682 -3.04538 D57 -0.95780 0.00822 0.00000 0.00224 0.00229 -0.95551 D58 -2.06737 -0.01989 0.00000 -0.00498 -0.00508 -2.07244 D59 0.02703 0.01266 0.00000 0.00339 0.00334 0.03037 D60 2.12142 -0.00623 0.00000 -0.00106 -0.00118 2.12024 D61 -1.05305 0.06566 0.00000 0.01702 0.01609 -1.03697 D62 1.04134 -0.06891 0.00000 -0.01738 -0.01677 1.02457 D63 3.13574 0.01032 0.00000 0.00303 0.00291 3.13865 D64 2.16124 0.07370 0.00000 0.01880 0.01816 2.17940 D65 -2.02755 -0.06088 0.00000 -0.01560 -0.01470 -2.04224 D66 0.06685 0.01836 0.00000 0.00481 0.00498 0.07183 D67 1.01964 0.00437 0.00000 0.00120 0.00120 1.02084 D68 3.11404 0.00404 0.00000 0.00111 0.00111 3.11515 D69 -1.07475 0.00190 0.00000 0.00053 0.00053 -1.07422 D70 -1.07475 -0.00086 0.00000 -0.00022 -0.00022 -1.07497 D71 1.01964 -0.00119 0.00000 -0.00031 -0.00031 1.01934 D72 3.11404 -0.00333 0.00000 -0.00088 -0.00088 3.11316 D73 3.11404 0.00085 0.00000 0.00021 0.00021 3.11425 D74 -1.07475 0.00051 0.00000 0.00012 0.00012 -1.07463 D75 1.01964 -0.00163 0.00000 -0.00045 -0.00045 1.01919 D76 1.27368 -0.02943 0.00000 -0.00783 -0.00784 1.26584 D77 -2.91511 -0.02866 0.00000 -0.00762 -0.00763 -2.92274 D78 -0.82071 -0.02991 0.00000 -0.00796 -0.00797 -0.82868 D79 -0.82071 -0.00187 0.00000 -0.00055 -0.00055 -0.82126 D80 1.27368 -0.00109 0.00000 -0.00034 -0.00034 1.27334 D81 -2.91511 -0.00235 0.00000 -0.00068 -0.00068 -2.91579 D82 -2.91511 0.02892 0.00000 0.00771 0.00772 -2.90739 D83 -0.82071 0.02970 0.00000 0.00792 0.00793 -0.81278 D84 1.27368 0.02844 0.00000 0.00758 0.00759 1.28127 D85 -1.09822 -0.03558 0.00000 -0.00965 -0.00978 -1.10799 D86 0.99618 0.01531 0.00000 0.00405 0.00400 1.00018 D87 3.09057 -0.00794 0.00000 -0.00221 -0.00229 3.08828 D88 3.09058 -0.08095 0.00000 -0.02130 -0.02092 3.06966 D89 -1.09821 -0.03007 0.00000 -0.00759 -0.00714 -1.10535 D90 0.99618 -0.05331 0.00000 -0.01385 -0.01343 0.98275 D91 0.99618 0.02822 0.00000 0.00704 0.00668 1.00286 D92 3.09057 0.07910 0.00000 0.02075 0.02045 3.11103 D93 -1.09822 0.05586 0.00000 0.01449 0.01416 -1.08406 D94 1.14729 0.04245 0.00000 0.01152 0.01151 1.15880 D95 -3.04150 0.03907 0.00000 0.01061 0.01060 -3.03091 D96 -0.94711 0.03684 0.00000 0.01001 0.00999 -0.93711 D97 0.26113 -0.04483 0.00000 -0.01192 -0.01188 0.24925 D98 2.35553 -0.04821 0.00000 -0.01283 -0.01280 2.34273 D99 -1.83326 -0.05044 0.00000 -0.01343 -0.01340 -1.84666 D100 -1.83326 0.01173 0.00000 0.00293 0.00290 -1.83036 D101 0.26113 0.00834 0.00000 0.00202 0.00199 0.26313 D102 2.35553 0.00612 0.00000 0.00142 0.00139 2.35692 Item Value Threshold Converged? Maximum Force 0.751948 0.000450 NO RMS Force 0.087482 0.000300 NO Maximum Displacement 1.016706 0.001800 NO RMS Displacement 0.156495 0.001200 NO Predicted change in Energy=-3.902331D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.409395 -2.367244 -0.003957 2 12 0 -3.457449 -0.145112 -0.004871 3 17 0 -1.102887 -0.119026 0.012082 4 17 0 -2.761631 -2.394920 -0.018278 5 6 0 -4.203210 -0.127889 -1.998992 6 1 0 -5.168561 0.340839 -2.017542 7 1 0 -3.529164 0.422134 -2.626953 8 1 0 -4.467936 -0.794523 -2.796836 9 6 0 1.224809 -3.380409 -0.923200 10 8 0 0.693377 -2.954746 1.588723 11 8 0 -3.414911 1.337309 1.367469 12 6 0 -0.158528 -3.604814 2.541532 13 1 0 -0.642151 -2.865485 3.148839 14 1 0 -0.898312 -4.180149 2.021172 15 6 0 0.677722 -4.538243 3.437307 16 1 0 1.436170 -3.971438 3.938595 17 1 0 0.040204 -5.000967 4.164152 18 1 0 1.138580 -5.294723 2.833690 19 6 0 -4.550365 2.173333 1.655399 20 1 0 -5.331727 1.575647 2.082906 21 1 0 -4.288503 2.939734 2.331086 22 6 0 -5.045977 2.812178 0.344456 23 1 0 -5.530339 2.069138 -0.257454 24 1 0 -5.741099 3.596733 0.569523 25 1 0 -4.212021 3.217736 -0.193354 26 6 0 -2.336496 1.890765 2.192691 27 1 0 -1.959831 1.085461 2.791388 28 1 0 -1.578660 2.241547 1.520805 29 6 0 -2.670194 3.054177 3.156063 30 1 0 -2.985123 3.914390 2.598995 31 1 0 -3.448805 2.758715 3.830462 32 1 0 -1.790760 3.303291 3.719387 33 6 0 1.557879 -2.024077 2.286866 34 1 0 1.796475 -3.038017 2.019461 35 1 0 1.938723 -1.359253 1.538259 36 6 0 2.227968 -1.718554 3.640310 37 1 0 2.954664 -2.475214 3.860054 38 1 0 2.711176 -0.763509 3.588357 39 1 0 1.487831 -1.701161 4.415969 40 1 0 2.062402 -3.388733 -0.254588 41 1 0 0.939895 -4.388839 -1.150127 42 1 0 1.497363 -2.875682 -1.828990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.772069 0.000000 3 Cl 2.352801 2.354768 0.000000 4 Cl 2.352442 2.354991 2.816390 0.000000 5 C 4.836104 2.129078 3.695470 3.337785 0.000000 6 H 5.834200 2.686056 4.567336 4.156290 1.073290 7 H 4.938997 2.683695 3.625490 3.915365 1.072939 8 H 5.171593 3.039389 4.435073 3.632235 1.072864 9 C 2.131229 5.764895 4.114552 4.204970 6.418692 10 O 2.024326 5.259557 3.708594 3.851355 6.696222 11 O 4.963632 2.020569 3.050154 4.034428 3.755167 12 C 2.841483 5.416326 4.409156 3.846116 7.004628 13 H 3.200396 5.027148 4.194587 3.839825 6.831964 14 H 2.761668 5.189948 4.535528 3.289127 6.595823 15 C 4.211574 6.946066 5.867897 5.325790 8.533936 16 H 4.639317 7.357935 6.058498 5.980283 9.046016 17 H 4.950936 7.293399 6.509969 5.668728 8.929602 18 H 4.361033 7.463204 6.306623 5.635089 8.864858 19 C 6.365369 3.053874 4.454268 5.183599 4.332517 20 H 6.643097 3.291313 5.004330 5.175498 4.564808 21 H 6.975953 3.957730 4.988181 6.025727 5.307274 22 C 6.960294 3.375058 4.924468 5.697691 3.853050 23 H 6.780104 3.043612 4.946013 5.258400 3.101798 24 H 8.020284 4.421130 5.969139 6.717340 4.778617 25 H 6.759278 3.451616 4.565402 5.799672 3.801791 26 C 5.164263 3.198532 3.211869 4.841097 5.012962 27 H 4.705207 3.402387 3.147965 4.544245 5.427035 28 H 4.993299 3.399070 2.841639 5.026433 4.989134 29 C 6.669988 4.565822 4.733950 6.306938 6.249022 30 H 7.271083 4.845902 5.148143 6.834286 6.242214 31 H 7.086341 4.810620 5.325857 6.468768 6.548598 32 H 6.922891 5.342231 5.092105 6.883483 7.091739 33 C 3.039046 5.825469 3.985416 4.910130 7.426591 34 H 3.067576 6.330130 4.577814 5.034112 7.785437 35 H 2.984650 5.742304 3.621984 5.058531 7.193868 36 C 4.545016 6.934482 5.178526 6.224053 8.700115 37 H 5.124366 7.841059 6.068132 6.908251 9.543244 38 H 5.021419 7.165587 5.268033 6.754327 8.912419 39 H 4.855809 6.813289 5.348756 6.180758 8.718650 40 H 2.686269 6.407199 4.558635 4.931004 7.275572 41 H 2.687218 6.217513 4.873910 4.354089 6.732592 42 H 2.687934 5.944206 4.213075 4.652832 6.330545 6 7 8 9 10 6 H 0.000000 7 H 1.750889 0.000000 8 H 1.545063 1.546094 0.000000 9 C 7.477997 6.321579 6.527225 0.000000 10 O 7.630750 6.856026 7.109068 2.602570 0.000000 11 O 3.940374 4.099513 4.795311 7.002216 5.945479 12 C 7.839245 7.368224 7.413967 3.737426 1.433937 13 H 7.580263 7.245899 7.367263 4.509123 2.055617 14 H 7.415225 7.050351 6.886064 3.717063 2.054774 15 C 9.366955 8.892607 8.908298 4.544657 2.434126 16 H 9.884016 9.330832 9.503541 4.902147 2.665952 17 H 9.689142 9.395186 9.299078 5.469063 3.353579 18 H 9.750592 9.180899 9.131684 4.217376 2.687684 19 C 4.150987 4.737941 5.351388 8.416998 7.334744 20 H 4.285446 5.173257 5.493243 8.751419 7.554506 21 H 5.141919 5.612224 6.346059 8.996177 7.753395 22 C 3.420757 4.103937 4.817690 8.903810 8.230783 23 H 2.493153 3.511673 3.972117 8.704758 8.208680 24 H 4.197804 5.018784 5.677715 9.971590 9.239217 25 H 3.538244 3.768831 4.789764 8.580636 8.083209 26 C 5.305556 5.177673 6.053857 7.083568 5.746641 27 H 5.828912 5.679896 6.407275 6.624507 4.980882 28 H 5.387020 4.931392 6.017281 6.740845 5.671704 29 C 6.353758 6.411611 7.313096 8.556596 7.062387 30 H 6.232984 6.308911 7.313521 9.129265 7.857292 31 H 6.557655 6.867625 7.588492 9.062495 7.404505 32 H 7.286839 7.183254 8.149878 8.678659 7.062131 33 C 8.328610 7.483820 7.979115 3.500728 1.449452 34 H 8.730738 7.869195 8.214185 3.017166 1.187137 35 H 8.126962 7.100712 7.756110 3.263974 2.024606 36 C 9.537350 8.775289 9.334121 4.959206 2.844671 37 H 10.414560 9.618518 10.111078 5.166362 3.240727 38 H 9.733239 8.886937 9.607877 5.423247 3.587697 39 H 9.479841 8.904008 9.397750 5.603194 3.193110 40 H 8.324935 7.170526 7.472501 1.071763 2.336743 41 H 7.774027 6.730450 6.698910 1.072196 3.101402 42 H 7.403790 6.064512 6.391615 1.072143 3.511896 11 12 13 14 15 11 O 0.000000 12 C 6.033824 0.000000 13 H 5.340876 1.072063 0.000000 14 H 6.099421 1.071944 1.750883 0.000000 15 C 7.453588 1.540460 2.150208 2.148849 0.000000 16 H 7.637177 2.151572 2.483196 3.028180 1.071355 17 H 7.741641 2.149799 2.461047 2.479298 1.071842 18 H 8.177282 2.150265 3.028452 2.459957 1.071917 19 C 1.439130 7.311665 6.549365 7.337439 8.692142 20 H 2.059816 7.335496 6.546144 7.265547 8.679144 21 H 2.063853 7.741582 6.903997 7.891906 9.044736 22 C 2.425319 8.360149 7.713242 8.301032 9.816065 23 H 2.766041 8.299663 7.736131 8.105640 9.790238 24 H 3.339591 9.322886 8.626262 9.275762 10.751896 25 H 2.570517 8.393902 7.805114 8.403184 9.861364 26 C 1.466384 5.921707 5.138768 6.241296 7.208794 27 H 2.051397 5.030487 4.180195 5.426482 6.244993 28 H 2.052553 6.102344 5.441445 6.476992 7.397958 29 C 2.588688 7.143408 6.257428 7.534123 8.302558 30 H 2.888377 8.033142 7.194341 8.379154 9.250200 31 H 2.843919 7.278857 6.322463 7.610938 8.392162 32 H 3.469073 7.195376 6.300684 7.725430 8.225729 33 C 6.072302 2.347262 2.508205 3.279041 2.901589 34 H 6.835724 2.101394 2.692983 2.926832 2.347888 35 H 5.996833 3.232270 3.394644 4.029817 3.911839 36 C 6.807804 3.234294 3.129629 4.295892 3.224146 37 H 7.830695 3.564613 3.687169 4.597141 3.101495 38 H 6.846511 4.171817 3.981994 5.211324 4.290264 39 H 6.523996 3.138138 2.738264 4.192149 3.108551 40 H 7.414007 3.577361 4.378551 3.817231 4.107164 41 H 7.621771 3.930595 4.827482 3.671470 4.597348 42 H 7.217831 4.730230 5.418155 4.718543 5.582993 16 17 18 19 20 16 H 0.000000 17 H 1.749150 0.000000 18 H 1.749417 1.750100 0.000000 19 C 8.877488 8.879062 9.461730 0.000000 20 H 8.945288 8.743060 9.467341 1.072621 0.000000 21 H 9.117032 9.227815 9.874823 1.054750 1.735121 22 C 10.047562 10.074947 10.496041 1.540236 2.152410 23 H 10.130530 10.028357 10.404619 2.151792 2.400054 24 H 10.960887 10.966552 11.467974 2.150126 2.557870 25 H 10.032910 10.228214 10.500186 2.150149 3.021846 26 C 7.186557 7.551909 8.007388 2.295593 3.013762 27 H 6.198479 6.552040 7.092862 3.030644 3.480217 28 H 7.316836 7.877945 8.118031 2.975534 3.852907 29 C 8.175197 8.558495 9.182310 2.561821 3.228232 30 H 9.139400 9.543894 10.092957 2.524211 3.353001 31 H 8.316828 8.514528 9.321776 2.507391 2.828250 32 H 7.961332 8.515336 9.126409 3.626607 4.266295 33 C 2.556411 3.832677 3.342447 7.438256 7.776008 34 H 2.164295 3.396669 2.487674 8.220286 8.491243 35 H 3.582972 4.874605 4.219751 7.389259 7.859372 36 C 2.406534 3.979316 3.824446 8.064271 8.392036 37 H 2.133232 3.868589 3.507309 9.099173 9.393190 38 H 3.469743 5.041992 4.855356 8.067920 8.510366 39 H 2.320498 3.612168 3.941989 7.687149 7.917514 40 H 4.279543 5.119946 3.744824 8.849482 9.207720 41 H 5.129874 5.424547 4.090343 9.004223 9.239093 42 H 5.871071 6.523643 5.265081 8.614438 9.041778 21 22 23 24 25 21 H 0.000000 22 C 2.129962 0.000000 23 H 3.000106 1.071919 0.000000 24 H 2.375876 1.072090 1.749816 0.000000 25 H 2.540853 1.072007 1.749671 1.750343 0.000000 26 C 2.220321 3.406797 4.029350 4.139604 3.312350 27 H 3.012129 4.300386 4.797039 5.053826 4.304374 28 H 2.913292 3.705631 4.336784 4.479661 3.290270 29 C 1.820058 3.688909 4.561012 4.051545 3.690878 30 H 1.649403 3.247297 4.247632 3.437305 3.128549 31 H 1.728002 3.834848 4.638896 4.073157 4.121201 32 H 2.880673 4.714636 5.596682 5.060922 4.602105 33 C 7.669522 8.412683 8.571511 9.371118 8.180455 34 H 8.535666 9.156941 9.216810 10.145800 8.951705 35 H 7.608430 8.222653 8.412213 9.191295 7.859960 36 C 8.116534 9.181529 9.472619 10.059227 8.974264 37 H 9.171852 10.214019 10.469015 11.104613 10.010053 38 H 8.018120 9.136840 9.525582 9.978277 8.836419 39 H 7.697446 8.924018 9.236381 9.752961 8.827781 40 H 9.331089 9.451942 9.350834 10.505738 9.111398 41 H 9.652098 9.482568 9.185111 10.552831 9.236755 42 H 9.197910 8.938172 8.735535 10.002018 8.508944 26 27 28 29 30 26 C 0.000000 27 H 1.071834 0.000000 28 H 1.071818 1.759604 0.000000 29 C 1.546922 2.124487 2.127412 0.000000 30 H 2.163529 3.015141 2.437013 1.072134 0.000000 31 H 2.161681 2.469108 3.016524 1.071609 1.751313 32 H 2.150316 2.410091 2.450724 1.073683 1.747920 33 C 5.522772 4.722082 5.349792 6.664891 7.483427 34 H 6.434621 5.631055 6.286016 7.639229 8.457866 35 H 5.410027 4.769244 5.033691 6.583143 7.292512 36 C 5.996425 5.110855 5.887709 6.856052 7.745367 37 H 7.059620 6.162201 6.947729 7.918888 8.814668 38 H 5.871289 5.086468 5.630970 6.612166 7.437028 39 H 5.698277 4.721324 5.773239 6.441255 7.405614 40 H 7.294695 6.743497 6.936095 8.691438 9.325023 41 H 7.832151 7.342474 7.578854 9.326012 9.919944 42 H 7.320615 6.999339 6.846100 8.796733 9.263089 31 32 33 34 35 31 H 0.000000 32 H 1.748718 0.000000 33 C 7.093988 6.453399 0.000000 34 H 8.024636 7.481323 1.075410 0.000000 35 H 7.158024 6.356546 1.071189 1.752153 0.000000 36 C 7.232416 6.432368 1.540836 2.134086 2.152065 37 H 8.270387 7.478633 2.151616 2.246315 2.769158 38 H 7.100002 6.068233 2.147791 2.910584 2.270352 39 H 6.678599 6.023199 2.154591 2.761467 2.932818 40 H 9.211523 8.684614 2.928449 2.316250 2.710790 41 H 9.754716 9.504605 4.217455 3.550315 4.171747 42 H 9.393636 8.931738 4.203470 3.863469 3.719236 36 37 38 39 40 36 C 0.000000 37 H 1.071871 0.000000 38 H 1.071588 1.750155 0.000000 39 H 1.072265 1.749228 1.749487 0.000000 40 H 4.241125 4.308239 4.699035 4.999213 0.000000 41 H 5.633636 5.729151 6.223640 6.205262 1.749922 42 H 5.637906 5.886367 5.939888 6.354456 1.749639 41 42 41 H 0.000000 42 H 1.749649 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.703337 -1.246521 -0.460169 2 12 0 -1.973696 -1.064258 0.361240 3 17 0 -0.351600 -0.370017 -1.198171 4 17 0 0.084393 -1.938655 1.099944 5 6 0 -2.822072 -2.932889 -0.205724 6 1 0 -3.824858 -3.001213 0.170711 7 1 0 -2.838626 -3.006838 -1.275984 8 1 0 -2.666215 -3.988477 -0.094007 9 6 0 3.403410 -2.028274 -1.480340 10 8 0 3.135636 0.119305 -0.034805 11 8 0 -2.764146 0.792617 0.261741 12 6 0 3.150316 0.366921 1.377515 13 1 0 2.392680 1.085421 1.620549 14 1 0 2.955985 -0.548641 1.900052 15 6 0 4.528605 0.912122 1.797147 16 1 0 4.738857 1.813030 1.256814 17 1 0 4.525152 1.120158 2.848600 18 1 0 5.283012 0.182162 1.580270 19 6 0 -4.093766 1.105125 0.715113 20 1 0 -4.150388 0.958775 1.776194 21 1 0 -4.340970 2.104920 0.487523 22 6 0 -5.094865 0.170973 0.009785 23 1 0 -5.007033 -0.819303 0.410595 24 1 0 -6.092172 0.531609 0.166939 25 1 0 -4.884623 0.149561 -1.041185 26 6 0 -2.270401 2.048489 -0.312092 27 1 0 -1.348852 2.275659 0.185872 28 1 0 -2.096081 1.867704 -1.354072 29 6 0 -3.164170 3.306761 -0.207695 30 1 0 -4.074621 3.157748 -0.753904 31 1 0 -3.391298 3.509831 0.819692 32 1 0 -2.637308 4.144030 -0.625059 33 6 0 3.196074 1.386203 -0.736394 34 1 0 4.029821 0.752604 -0.491596 35 1 0 2.875941 1.182466 -1.738119 36 6 0 3.663654 2.850500 -0.629717 37 1 0 4.734223 2.883419 -0.588430 38 1 0 3.322341 3.394361 -1.487633 39 1 0 3.260220 3.296519 0.258010 40 1 0 4.098307 -1.236302 -1.676744 41 1 0 3.875627 -2.773948 -0.871582 42 1 0 3.095091 -2.469452 -2.407590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4646299 0.1893158 0.1554303 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 941.9111478275 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8284 LenP2D= 22574. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.27D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.007179 0.000372 0.011492 Ang= -1.55 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.655610258 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0388 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8284 LenP2D= 22574. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.016411423 -0.006719837 -0.024471941 2 12 -0.002646909 -0.005287156 -0.030634236 3 17 0.042139787 0.044457871 0.004410719 4 17 -0.027984930 -0.056120059 0.015492351 5 6 -0.011077418 0.003867076 0.007371594 6 1 -0.015208591 0.029012949 0.000397392 7 1 0.013022915 0.029019039 -0.000784690 8 1 0.002388640 -0.042237397 0.003938287 9 6 -0.024573273 0.015790475 -0.005685755 10 8 -0.184019095 -0.011026776 0.001585015 11 8 -0.006495959 0.027377787 0.033648384 12 6 0.005475178 -0.022245255 0.017489430 13 1 -0.009896371 0.012283548 0.006517488 14 1 -0.009652430 -0.006433458 -0.011341995 15 6 -0.011345981 0.011975183 -0.012134263 16 1 0.008708364 0.000972769 0.010415243 17 1 -0.008061765 -0.007201092 0.010314004 18 1 0.006882227 -0.011916211 -0.007094368 19 6 -0.037403875 -0.003286132 -0.051239260 20 1 -0.010761807 -0.010365389 0.008534653 21 1 -0.010706395 0.003885426 0.002362717 22 6 0.004471590 -0.012499590 0.019996152 23 1 -0.006477635 -0.006818871 -0.012676827 24 1 -0.011201043 0.011022932 0.001519110 25 1 0.010304704 0.006892922 -0.008502396 26 6 0.020125293 0.003627061 0.009473589 27 1 0.008479279 -0.012187202 0.003004502 28 1 0.011653749 -0.002451341 -0.008904147 29 6 0.007266966 -0.018315939 -0.012002234 30 1 0.002021524 0.016767017 -0.000742320 31 1 -0.005508367 0.000823724 0.016159892 32 1 0.013882714 0.000613263 0.005392600 33 6 0.095446763 0.039052406 -0.005269558 34 1 0.145019451 -0.008509699 0.014922144 35 1 -0.004754617 0.005031999 -0.011661138 36 6 -0.048573575 -0.013317171 0.002482100 37 1 0.011202989 -0.007870202 0.006782937 38 1 0.002497149 0.013046769 -0.004087884 39 1 -0.002992043 0.005508422 0.022078359 40 1 0.013290272 -0.000582527 0.006378834 41 1 0.000152912 -0.017378374 -0.006441530 42 1 0.008498190 0.001741038 -0.016992954 ------------------------------------------------------------------- Cartesian Forces: Max 0.184019095 RMS 0.027862395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151299283 RMS 0.023504546 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.00D-01 DEPred=-3.90D-01 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2116D-01 Trust test= 5.14D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.518 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.72600. Iteration 1 RMS(Cart)= 0.17115554 RMS(Int)= 0.01622427 Iteration 2 RMS(Cart)= 0.11051706 RMS(Int)= 0.00415042 Iteration 3 RMS(Cart)= 0.00762767 RMS(Int)= 0.00096727 Iteration 4 RMS(Cart)= 0.00002008 RMS(Int)= 0.00096723 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00096723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44615 0.01916 0.00914 0.00000 0.00915 4.45530 R2 4.44547 0.01655 0.00796 0.00000 0.00798 4.45345 R3 4.02744 0.00799 0.00401 0.00000 0.00401 4.03145 R4 3.82542 0.03022 0.01411 0.00000 0.01411 3.83953 R5 4.44987 0.03568 0.01555 0.00000 0.01554 4.46540 R6 4.45029 0.03649 0.01628 0.00000 0.01627 4.46655 R7 4.02337 -0.00626 -0.00301 0.00000 -0.00301 4.02037 R8 3.81832 0.00763 0.00186 0.00000 0.00186 3.82018 R9 2.02822 0.02634 0.01073 0.00000 0.01073 2.03896 R10 2.02756 0.02352 0.00959 0.00000 0.00959 2.03715 R11 2.02742 0.02272 0.00934 0.00000 0.00934 2.03676 R12 2.02534 0.01437 0.00575 0.00000 0.00575 2.03109 R13 2.02616 0.01767 0.00716 0.00000 0.00716 2.03332 R14 2.02606 0.01734 0.00699 0.00000 0.00699 2.03305 R15 2.70975 0.03028 0.01284 0.00000 0.01284 2.72259 R16 2.73907 0.15130 0.06345 0.00000 0.06345 2.80251 R17 2.71956 0.03425 0.02978 0.00000 0.02978 2.74934 R18 2.77106 0.04538 0.11867 0.00000 0.11867 2.88974 R19 2.02591 0.01663 0.00673 0.00000 0.00673 2.03264 R20 2.02568 0.01562 0.00634 0.00000 0.00634 2.03202 R21 2.91105 0.00254 0.00150 0.00000 0.00150 2.91255 R22 2.02457 0.01155 0.00442 0.00000 0.00442 2.02899 R23 2.02549 0.01490 0.00601 0.00000 0.00601 2.03150 R24 2.02563 0.01536 0.00625 0.00000 0.00625 2.03188 R25 2.02696 0.01701 0.00855 0.00000 0.00855 2.03551 R26 1.99319 0.00168 -0.04974 0.00000 -0.04974 1.94345 R27 2.91062 0.00006 0.00077 0.00000 0.00077 2.91139 R28 2.02563 0.01477 0.00626 0.00000 0.00626 2.03189 R29 2.02596 0.01565 0.00682 0.00000 0.00682 2.03277 R30 2.02580 0.01489 0.00655 0.00000 0.00655 2.03234 R31 2.02547 0.01381 0.00598 0.00000 0.00598 2.03145 R32 2.02544 0.01302 0.00593 0.00000 0.00593 2.03137 R33 2.92326 0.00159 0.02258 0.00000 0.02258 2.94584 R34 2.02604 0.01324 0.00696 0.00000 0.00696 2.03300 R35 2.02505 0.01394 0.00525 0.00000 0.00525 2.03030 R36 2.02897 0.01435 0.01201 0.00000 0.01201 2.04098 R37 2.03223 0.03649 0.01765 0.00000 0.01765 2.04988 R38 2.02425 0.00958 0.00388 0.00000 0.00388 2.02813 R39 2.91176 0.00695 0.00273 0.00000 0.00273 2.91449 R40 2.02554 0.01454 0.00610 0.00000 0.00610 2.03165 R41 2.02501 0.01295 0.00518 0.00000 0.00518 2.03019 R42 2.02629 0.01812 0.00739 0.00000 0.00739 2.03367 A1 1.28341 0.02404 0.01077 0.00000 0.01075 1.29416 A2 2.32295 -0.01316 -0.00587 0.00000 -0.00585 2.31710 A3 2.01809 -0.02418 -0.01060 0.00000 -0.01059 2.00750 A4 2.43181 -0.01729 -0.00776 0.00000 -0.00775 2.42406 A5 2.14848 -0.02736 -0.01212 0.00000 -0.01212 2.13636 A6 1.35274 0.04058 0.01790 0.00000 0.01795 1.37069 A7 1.28198 0.01790 0.00830 0.00000 0.00825 1.29024 A8 1.93574 0.01072 0.00542 0.00000 0.00537 1.94111 A9 1.53672 -0.00994 -0.00547 0.00000 -0.00544 1.53128 A10 1.67689 0.01242 0.00598 0.00000 0.00596 1.68284 A11 2.34416 -0.00008 -0.00090 0.00000 -0.00090 2.34325 A12 2.26214 -0.01238 -0.00509 0.00000 -0.00509 2.25705 A13 1.85885 -0.02125 -0.00960 0.00000 -0.00957 1.84928 A14 1.85893 -0.02070 -0.00947 0.00000 -0.00944 1.84949 A15 1.91216 0.00658 0.00263 0.00000 0.00266 1.91482 A16 1.90950 -0.00418 -0.00195 0.00000 -0.00195 1.90755 A17 2.46215 -0.04263 -0.01865 0.00000 -0.01864 2.44351 A18 1.90821 -0.00904 -0.00418 0.00000 -0.00418 1.90404 A19 1.60738 0.02252 0.01019 0.00000 0.01023 1.61761 A20 1.60910 0.02963 0.01317 0.00000 0.01316 1.62227 A21 1.91120 0.00177 0.00098 0.00000 0.00098 1.91218 A22 1.91203 0.00558 0.00241 0.00000 0.00240 1.91443 A23 1.91296 0.00912 0.00402 0.00000 0.00402 1.91698 A24 1.90964 -0.00382 -0.00171 0.00000 -0.00171 1.90793 A25 1.90926 -0.00517 -0.00238 0.00000 -0.00238 1.90687 A26 1.90870 -0.00753 -0.00333 0.00000 -0.00334 1.90536 A27 1.90785 -0.01166 -0.00566 0.00000 -0.00563 1.90222 A28 2.11475 -0.01458 -0.00695 0.00000 -0.00693 2.10782 A29 1.90221 0.02747 0.01322 0.00000 0.01321 1.91542 A30 2.14776 -0.06652 -0.15040 0.00000 -0.15028 1.99748 A31 2.31123 -0.07008 -0.15262 0.00000 -0.15250 2.15873 A32 1.82182 0.13654 0.30281 0.00000 0.30270 2.12452 A33 1.90898 -0.00581 -0.00285 0.00000 -0.00287 1.90611 A34 1.90792 -0.01010 -0.00469 0.00000 -0.00468 1.90323 A35 1.91620 0.02019 0.00961 0.00000 0.00961 1.92581 A36 1.91113 0.00188 0.00086 0.00000 0.00085 1.91198 A37 1.91066 -0.00040 0.00004 0.00000 0.00004 1.91070 A38 1.90890 -0.00580 -0.00298 0.00000 -0.00297 1.90594 A39 1.91327 0.00953 0.00455 0.00000 0.00454 1.91781 A40 1.91032 -0.00093 -0.00054 0.00000 -0.00054 1.90977 A41 1.91089 0.00110 0.00044 0.00000 0.00043 1.91132 A42 1.90940 -0.00459 -0.00213 0.00000 -0.00213 1.90727 A43 1.90973 -0.00349 -0.00156 0.00000 -0.00156 1.90817 A44 1.91019 -0.00163 -0.00076 0.00000 -0.00076 1.90944 A45 1.90793 -0.00516 -0.00466 0.00000 -0.00478 1.90315 A46 1.93307 0.00895 0.03872 0.00000 0.03864 1.97170 A47 1.90132 0.00132 -0.01607 0.00000 -0.01601 1.88531 A48 1.90754 -0.00206 -0.00534 0.00000 -0.00554 1.90200 A49 1.91341 0.00173 0.00479 0.00000 0.00468 1.91809 A50 1.90049 -0.00477 -0.01751 0.00000 -0.01727 1.88322 A51 1.91327 0.00718 0.00455 0.00000 0.00455 1.91781 A52 1.91079 0.00091 0.00027 0.00000 0.00027 1.91106 A53 1.91091 0.00108 0.00047 0.00000 0.00047 1.91138 A54 1.90941 -0.00360 -0.00212 0.00000 -0.00212 1.90728 A55 1.90928 -0.00389 -0.00233 0.00000 -0.00234 1.90694 A56 1.91014 -0.00171 -0.00085 0.00000 -0.00085 1.90929 A57 1.86420 -0.02129 -0.08014 0.00000 -0.07920 1.78500 A58 1.86579 -0.02176 -0.07739 0.00000 -0.07843 1.78736 A59 2.06654 0.06612 0.26909 0.00000 0.27159 2.33812 A60 1.92577 0.00378 0.02613 0.00000 0.01506 1.94084 A61 1.86817 -0.01549 -0.07329 0.00000 -0.07187 1.79630 A62 1.87211 -0.01267 -0.06649 0.00000 -0.06669 1.80542 A63 1.92112 0.01137 0.01811 0.00000 0.01787 1.93900 A64 1.91910 0.01143 0.01461 0.00000 0.01436 1.93345 A65 1.90133 -0.01170 -0.01605 0.00000 -0.01593 1.88540 A66 1.91218 -0.00443 0.00266 0.00000 0.00211 1.91428 A67 1.90398 -0.00367 -0.01149 0.00000 -0.01135 1.89262 A68 1.90595 -0.00326 -0.00809 0.00000 -0.00799 1.89796 A69 0.93624 0.11830 0.05685 0.00000 0.05702 0.99326 A70 1.84829 0.00114 0.00051 0.00000 0.00062 1.84890 A71 2.51457 -0.01272 -0.00443 0.00000 -0.00447 2.51010 A72 1.90976 -0.00266 -0.00150 0.00000 -0.00207 1.90769 A73 1.88481 -0.09558 -0.04457 0.00000 -0.04460 1.84020 A74 1.91366 0.01413 0.00522 0.00000 0.00507 1.91873 A75 1.91234 0.00529 0.00295 0.00000 0.00293 1.91527 A76 1.90735 -0.01171 -0.00567 0.00000 -0.00565 1.90169 A77 1.91606 0.02063 0.00936 0.00000 0.00935 1.92541 A78 1.91068 0.00064 0.00008 0.00000 0.00008 1.91076 A79 1.90829 -0.00886 -0.00404 0.00000 -0.00408 1.90421 A80 1.90908 -0.00603 -0.00268 0.00000 -0.00266 1.90642 D1 -0.00117 -0.00422 -0.00201 0.00000 -0.00203 -0.00320 D2 2.50804 -0.01330 -0.00608 0.00000 -0.00610 2.50194 D3 -2.08381 0.01527 0.00657 0.00000 0.00659 -2.07722 D4 0.00117 0.00422 0.00201 0.00000 0.00203 0.00320 D5 -2.41651 0.00827 0.00378 0.00000 0.00382 -2.41270 D6 1.92497 -0.00857 -0.00343 0.00000 -0.00347 1.92149 D7 1.57867 -0.00014 -0.00010 0.00000 -0.00012 1.57854 D8 -2.61013 -0.00031 -0.00012 0.00000 -0.00014 -2.61028 D9 -0.51582 -0.00050 -0.00026 0.00000 -0.00028 -0.51610 D10 -2.61776 0.00095 0.00040 0.00000 0.00042 -2.61734 D11 -0.52338 0.00078 0.00038 0.00000 0.00040 -0.52298 D12 1.57094 0.00060 0.00025 0.00000 0.00027 1.57120 D13 -0.40296 -0.00210 -0.00108 0.00000 -0.00107 -0.40404 D14 1.69142 -0.00227 -0.00109 0.00000 -0.00109 1.69033 D15 -2.49745 -0.00246 -0.00123 0.00000 -0.00123 -2.49868 D16 1.70104 0.00912 0.00443 0.00000 0.00450 1.70554 D17 -0.53199 -0.00620 -0.00295 0.00000 -0.00291 -0.53490 D18 0.19283 0.00563 0.00271 0.00000 0.00267 0.19551 D19 -2.04020 -0.00968 -0.00466 0.00000 -0.00473 -2.04493 D20 -2.27735 0.00928 0.00447 0.00000 0.00448 -2.27287 D21 1.77280 -0.00604 -0.00290 0.00000 -0.00292 1.76988 D22 0.00117 0.00421 0.00201 0.00000 0.00203 0.00319 D23 -1.57437 -0.01323 -0.00616 0.00000 -0.00619 -1.58056 D24 2.40396 0.00214 0.00052 0.00000 0.00051 2.40447 D25 -0.00117 -0.00421 -0.00201 0.00000 -0.00203 -0.00319 D26 1.91951 0.00362 0.00198 0.00000 0.00202 1.92153 D27 -1.22534 -0.00936 -0.00364 0.00000 -0.00364 -1.22898 D28 -2.64797 0.01769 0.00851 0.00000 0.00852 -2.63945 D29 -0.55629 0.00809 0.00382 0.00000 0.00383 -0.55247 D30 1.53898 0.01109 0.00533 0.00000 0.00534 1.54432 D31 2.33359 -0.00608 -0.00256 0.00000 -0.00258 2.33102 D32 -1.85792 -0.01568 -0.00726 0.00000 -0.00727 -1.86519 D33 0.23735 -0.01268 -0.00575 0.00000 -0.00575 0.23160 D34 -0.80497 0.00595 0.00266 0.00000 0.00265 -0.80232 D35 1.28670 -0.00366 -0.00203 0.00000 -0.00204 1.28466 D36 -2.90121 -0.00066 -0.00053 0.00000 -0.00052 -2.90173 D37 2.83917 -0.00254 0.00279 0.00000 0.00395 2.84312 D38 -0.21597 -0.00761 -0.00698 0.00000 -0.00811 -0.22408 D39 -2.31941 0.01317 0.00956 0.00000 0.01069 -2.30872 D40 0.90863 0.00810 -0.00022 0.00000 -0.00137 0.90727 D41 0.81798 -0.00353 0.00230 0.00000 0.00343 0.82141 D42 -2.23716 -0.00860 -0.00748 0.00000 -0.00862 -2.24579 D43 -1.44701 0.00644 0.00296 0.00000 0.00295 -1.44406 D44 0.64534 -0.00091 -0.00058 0.00000 -0.00057 0.64477 D45 2.73935 -0.00190 -0.00124 0.00000 -0.00124 2.73811 D46 0.89992 0.00000 -0.00008 0.00000 -0.00010 0.89982 D47 2.99226 -0.00736 -0.00362 0.00000 -0.00361 2.98865 D48 -1.19691 -0.00834 -0.00428 0.00000 -0.00429 -1.20120 D49 -2.39469 0.00447 0.00279 0.00000 0.00271 -2.39198 D50 -0.60246 0.01530 0.00742 0.00000 0.00746 -0.59500 D51 2.68839 -0.01500 -0.00739 0.00000 -0.00739 2.68100 D52 1.65295 0.00651 0.00376 0.00000 0.00371 1.65666 D53 -2.83800 0.01733 0.00839 0.00000 0.00846 -2.82954 D54 0.45285 -0.01296 -0.00642 0.00000 -0.00640 0.44645 D55 1.13499 0.00126 -0.00277 0.00000 -0.00232 1.13267 D56 -3.04538 0.00100 0.01176 0.00000 0.01243 -3.03295 D57 -0.95551 0.00144 0.00395 0.00000 0.00424 -0.95126 D58 -2.07244 -0.00141 -0.00876 0.00000 -0.00925 -2.08170 D59 0.03037 -0.00167 0.00577 0.00000 0.00550 0.03587 D60 2.12024 -0.00123 -0.00204 0.00000 -0.00269 2.11755 D61 -1.03697 0.00827 0.02776 0.00000 0.02362 -1.01335 D62 1.02457 -0.00909 -0.02894 0.00000 -0.02615 0.99842 D63 3.13865 0.00144 0.00503 0.00000 0.00446 -3.14007 D64 2.17940 0.00975 0.03134 0.00000 0.02847 2.20788 D65 -2.04224 -0.00761 -0.02537 0.00000 -0.02130 -2.06354 D66 0.07183 0.00292 0.00860 0.00000 0.00932 0.08116 D67 1.02084 0.00425 0.00207 0.00000 0.00208 1.02292 D68 3.11515 0.00389 0.00191 0.00000 0.00192 3.11706 D69 -1.07422 0.00199 0.00092 0.00000 0.00092 -1.07330 D70 -1.07497 -0.00083 -0.00037 0.00000 -0.00038 -1.07535 D71 1.01934 -0.00118 -0.00053 0.00000 -0.00054 1.01880 D72 3.11316 -0.00308 -0.00153 0.00000 -0.00153 3.11162 D73 3.11425 0.00066 0.00037 0.00000 0.00037 3.11463 D74 -1.07463 0.00030 0.00021 0.00000 0.00021 -1.07441 D75 1.01919 -0.00160 -0.00078 0.00000 -0.00078 1.01841 D76 1.26584 -0.00520 -0.01353 0.00000 -0.01358 1.25226 D77 -2.92274 -0.00463 -0.01317 0.00000 -0.01322 -2.93595 D78 -0.82868 -0.00551 -0.01375 0.00000 -0.01380 -0.84248 D79 -0.82126 -0.00074 -0.00095 0.00000 -0.00093 -0.82219 D80 1.27334 -0.00018 -0.00059 0.00000 -0.00057 1.27277 D81 -2.91579 -0.00105 -0.00117 0.00000 -0.00116 -2.91694 D82 -2.90739 0.00362 0.01332 0.00000 0.01336 -2.89403 D83 -0.81278 0.00418 0.01369 0.00000 0.01372 -0.79906 D84 1.28127 0.00331 0.01310 0.00000 0.01314 1.29441 D85 -1.10799 -0.00548 -0.01688 0.00000 -0.01743 -1.12542 D86 1.00018 0.00363 0.00690 0.00000 0.00671 1.00689 D87 3.08828 -0.00064 -0.00396 0.00000 -0.00432 3.08396 D88 3.06966 -0.00950 -0.03610 0.00000 -0.03453 3.03513 D89 -1.10535 -0.00039 -0.01232 0.00000 -0.01040 -1.11575 D90 0.98275 -0.00466 -0.02318 0.00000 -0.02142 0.96133 D91 1.00286 0.00067 0.01152 0.00000 0.00996 1.01282 D92 3.11103 0.00978 0.03530 0.00000 0.03409 -3.13806 D93 -1.08406 0.00551 0.02444 0.00000 0.02307 -1.06099 D94 1.15880 0.04019 0.01987 0.00000 0.01985 1.17865 D95 -3.03091 0.03703 0.01829 0.00000 0.01827 -3.01264 D96 -0.93711 0.03502 0.01725 0.00000 0.01720 -0.91991 D97 0.24925 -0.04156 -0.02051 0.00000 -0.02035 0.22890 D98 2.34273 -0.04473 -0.02209 0.00000 -0.02193 2.32080 D99 -1.84666 -0.04673 -0.02313 0.00000 -0.02300 -1.86966 D100 -1.83036 0.00996 0.00501 0.00000 0.00490 -1.82545 D101 0.26313 0.00680 0.00344 0.00000 0.00332 0.26645 D102 2.35692 0.00480 0.00240 0.00000 0.00226 2.35917 Item Value Threshold Converged? Maximum Force 0.151299 0.000450 NO RMS Force 0.023505 0.000300 NO Maximum Displacement 1.587867 0.001800 NO RMS Displacement 0.273777 0.001200 NO Predicted change in Energy=-3.469209D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.445824 -2.266721 0.003939 2 12 0 -3.525295 -0.093695 0.008160 3 17 0 -1.163836 -0.021618 0.053380 4 17 0 -2.800940 -2.343167 -0.034033 5 6 0 -4.259080 -0.042593 -1.988123 6 1 0 -5.235106 0.417025 -2.005420 7 1 0 -3.586092 0.535704 -2.600307 8 1 0 -4.505056 -0.713691 -2.794838 9 6 0 1.209118 -3.237917 -0.928331 10 8 0 0.636900 -2.858428 1.618179 11 8 0 -3.516701 1.365240 1.407483 12 6 0 -0.233520 -3.539516 2.542409 13 1 0 -0.747547 -2.812465 3.145850 14 1 0 -0.950287 -4.118313 1.987877 15 6 0 0.581423 -4.479059 3.452678 16 1 0 1.319284 -3.915559 3.991981 17 1 0 -0.078328 -4.960467 4.151710 18 1 0 1.071500 -5.224531 2.852505 19 6 0 -4.782836 2.066848 1.553605 20 1 0 -5.526277 1.378019 1.918367 21 1 0 -4.725839 2.868251 2.195608 22 6 0 -5.195740 2.598638 0.167860 23 1 0 -5.504580 1.782212 -0.459983 24 1 0 -6.011850 3.290783 0.277521 25 1 0 -4.360718 3.100378 -0.287805 26 6 0 -2.270464 1.784093 2.188418 27 1 0 -1.976922 0.864159 2.660833 28 1 0 -1.586429 2.054004 1.404343 29 6 0 -1.992668 2.847663 3.293735 30 1 0 -2.144859 3.844519 2.918903 31 1 0 -2.622276 2.682454 4.148491 32 1 0 -0.961078 2.751147 3.598683 33 6 0 1.492143 -1.894872 2.352676 34 1 0 1.810723 -2.902440 2.107740 35 1 0 1.870072 -1.213917 1.614220 36 6 0 2.124758 -1.586522 3.725026 37 1 0 2.871708 -2.324893 3.954626 38 1 0 2.581097 -0.614614 3.688552 39 1 0 1.372032 -1.596037 4.494093 40 1 0 2.046734 -3.247465 -0.254895 41 1 0 0.941825 -4.249762 -1.178271 42 1 0 1.482033 -2.712474 -1.826588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.768979 0.000000 3 Cl 2.357642 2.362991 0.000000 4 Cl 2.356662 2.363598 2.842066 0.000000 5 C 4.843137 2.127486 3.707925 3.352206 0.000000 6 H 5.846130 2.690500 4.583263 4.174948 1.078969 7 H 4.949441 2.684015 3.635930 3.935750 1.078012 8 H 5.169374 3.033336 4.444667 3.630600 1.077807 9 C 2.133350 5.760019 4.115732 4.204868 6.421405 10 O 2.031792 5.249741 3.706580 3.848901 6.701116 11 O 4.958968 2.021551 3.048432 4.042594 3.750102 12 C 2.847615 5.397396 4.408669 3.828962 6.997094 13 H 3.203198 4.995267 4.186346 3.814225 6.808872 14 H 2.760233 5.171799 4.535503 3.265605 6.585452 15 C 4.224154 6.925406 5.871110 5.306558 8.527310 16 H 4.662483 7.344891 6.069698 5.971385 9.048738 17 H 4.959368 7.261960 6.508984 5.637670 8.908520 18 H 4.377812 7.452939 6.316814 5.624068 8.871260 19 C 6.323841 2.939006 4.439540 5.088884 4.155466 20 H 6.539126 3.133490 4.946518 5.008647 4.345641 21 H 7.034905 3.872900 5.062444 5.986269 5.118055 22 C 6.801493 3.172468 4.809896 5.495205 3.535775 23 H 6.496160 2.766903 4.728573 4.950743 2.686335 24 H 7.870283 4.208349 5.875838 6.492180 4.395081 25 H 6.649607 3.314759 4.481442 5.668289 3.574868 26 C 4.950794 3.139142 3.007259 4.717517 4.973416 27 H 4.382438 3.217393 2.871327 4.269456 5.257684 28 H 4.683031 3.212652 2.512348 4.783208 4.800792 29 C 6.274744 4.668569 4.406771 6.218686 6.433368 30 H 6.980758 5.087981 4.911276 6.887505 6.607455 31 H 6.812386 5.066043 5.119471 6.540818 6.911081 32 H 6.194083 5.249779 4.505386 6.521790 7.063583 33 C 3.067663 5.823717 3.981215 4.932333 7.439761 34 H 3.149940 6.385169 4.622503 5.115409 7.861128 35 H 3.010776 5.739713 3.614194 5.080383 7.205233 36 C 4.573517 6.925801 5.171534 6.242238 8.705009 37 H 5.159198 7.840566 6.067158 6.934599 9.558938 38 H 5.046591 7.148752 5.252680 6.768445 8.907293 39 H 4.890389 6.809144 5.350640 6.202888 8.725923 40 H 2.691040 6.408039 4.561676 4.936241 7.282759 41 H 2.693629 6.215760 4.881391 4.353467 6.738363 42 H 2.695580 5.941181 4.216113 4.657628 6.333619 6 7 8 9 10 6 H 0.000000 7 H 1.757049 0.000000 8 H 1.560344 1.563114 0.000000 9 C 7.486437 6.326907 6.519767 0.000000 10 O 7.638030 6.866543 7.107344 2.637453 0.000000 11 O 3.936995 4.093327 4.791483 6.998460 5.927576 12 C 7.832804 7.368493 7.397130 3.770704 1.440734 13 H 7.556677 7.230898 7.335905 4.539658 2.062179 14 H 7.407792 7.046898 6.863104 3.733952 2.059891 15 C 9.359192 8.896890 8.892791 4.596485 2.448450 16 H 9.884337 9.345304 9.499253 4.967978 2.686654 17 H 9.665404 9.386269 9.267447 5.516477 3.368813 18 H 9.757041 9.198186 9.128973 4.273207 2.703865 19 C 3.948813 4.586020 5.168899 8.378786 7.323664 20 H 4.050234 4.989211 5.256658 8.647317 7.484807 21 H 4.890449 5.453494 6.146837 9.070171 7.866844 22 C 3.079632 3.809123 4.497350 8.734370 8.118047 23 H 2.079598 3.132949 3.560917 8.396117 7.973210 24 H 3.751484 4.664403 5.267412 9.809199 9.155110 25 H 3.303807 3.539105 4.566528 8.462112 8.007267 26 C 5.314720 5.120668 6.005429 6.858732 5.507353 27 H 5.708731 5.511525 6.216545 6.313476 4.666567 28 H 5.255380 4.726638 5.814778 6.423463 5.396379 29 C 6.671015 6.528697 7.487728 8.069173 6.502429 30 H 6.748799 6.594474 7.680797 8.729906 7.372893 31 H 7.059013 7.147290 7.955406 8.689333 6.908407 32 H 7.424379 7.087056 8.089623 7.814889 6.159809 33 C 8.342287 7.498548 7.991151 3.556526 1.483026 34 H 8.807987 7.944316 8.289450 3.113230 1.272583 35 H 8.139122 7.112885 7.767386 3.316323 2.055515 36 C 9.540430 8.782226 9.339428 5.021876 2.875808 37 H 10.428839 9.636044 10.127581 5.238424 3.276890 38 H 9.725154 8.882972 9.605089 5.484492 3.619537 39 H 9.484216 8.913912 9.404639 5.667892 3.225667 40 H 8.337746 7.179279 7.469758 1.074805 2.376424 41 H 7.785727 6.739800 6.692205 1.075986 3.138299 42 H 7.412536 6.069200 6.385756 1.075843 3.549925 11 12 13 14 15 11 O 0.000000 12 C 6.010321 0.000000 13 H 5.305030 1.075624 0.000000 14 H 6.082162 1.075299 1.757056 0.000000 15 C 7.425178 1.541253 2.153565 2.149864 0.000000 16 H 7.612701 2.157282 2.490892 3.034550 1.073694 17 H 7.705048 2.152449 2.464452 2.480265 1.075022 18 H 8.158723 2.153721 3.035300 2.461488 1.075226 19 C 1.454889 7.287340 6.528897 7.289255 8.673560 20 H 2.073538 7.251541 6.473262 7.152215 8.600201 21 H 2.083794 7.833306 7.000021 7.944182 9.150422 22 C 2.424275 8.242515 7.611497 8.151918 9.708730 23 H 2.759159 8.069648 7.532758 7.845368 9.568273 24 H 3.348179 9.228857 8.555106 9.134520 10.673487 25 H 2.568477 8.314570 7.733479 8.301763 9.791008 26 C 1.529184 5.710978 4.936021 6.051569 6.997049 27 H 2.047654 4.737703 3.906938 5.131460 5.976799 28 H 2.049477 5.866262 5.236324 6.232390 7.181655 29 C 2.842218 6.667469 5.797348 7.163564 7.767371 30 H 3.211411 7.636683 6.805837 8.105585 8.774934 31 H 3.169885 6.855550 5.891862 7.329000 7.876237 32 H 3.640509 6.420085 5.586092 7.055798 7.394356 33 C 6.050640 2.391394 2.547020 3.322986 2.952530 34 H 6.861844 2.184887 2.762338 3.019253 2.409515 35 H 5.975961 3.270327 3.428290 4.065656 3.962536 36 C 6.775689 3.282414 3.176242 4.345522 3.289806 37 H 7.804920 3.621064 3.740434 4.657478 3.183989 38 H 6.804869 4.217910 4.025536 5.257269 4.357553 39 H 6.495847 3.188099 2.791070 4.246901 3.165663 40 H 7.415683 3.620741 4.422929 3.843246 4.172536 41 H 7.621865 3.966024 4.859817 3.690780 4.650608 42 H 7.216253 4.766052 5.450336 4.737373 5.639376 16 17 18 19 20 16 H 0.000000 17 H 1.752331 0.000000 18 H 1.753057 1.754927 0.000000 19 C 8.886548 8.846791 9.440583 0.000000 20 H 8.898513 8.651264 9.380668 1.077146 0.000000 21 H 9.262319 9.312064 9.976662 1.028428 1.714164 22 C 9.975180 9.959872 10.377264 1.540642 2.159500 23 H 9.942318 9.806918 10.164244 2.157885 2.412549 24 H 10.930421 10.876542 11.371674 2.153342 2.566481 25 H 9.990113 10.150143 10.424714 2.153406 3.031872 26 C 6.973175 7.358606 7.792981 2.606712 3.292133 27 H 5.956730 6.305049 6.811884 3.247394 3.662407 28 H 7.125639 7.682787 7.882819 3.199915 4.030332 29 C 7.562919 8.085030 8.645469 3.379758 4.066680 30 H 8.565664 9.127877 9.622736 3.461657 4.303333 31 H 7.687274 8.055181 8.822924 3.432262 3.886930 32 H 7.056890 7.781650 8.264357 4.388216 5.054699 33 C 2.607753 3.885972 3.393140 7.463853 7.756201 34 H 2.195059 3.461474 2.548182 8.275017 8.496456 35 H 3.640877 4.926637 4.272715 7.418104 7.843252 36 C 2.478804 4.052056 3.886613 8.110304 8.401836 37 H 2.222979 3.960783 3.586547 9.145727 9.401279 38 H 3.546898 5.116004 4.922316 8.122545 8.534263 39 H 2.373833 3.679696 3.993883 7.742454 7.941413 40 H 4.360217 5.183477 3.809962 8.840567 9.136118 41 H 5.194773 5.473072 4.148993 8.951785 9.115779 42 H 5.943874 6.574819 5.326620 8.574159 8.937182 21 22 23 24 25 21 H 0.000000 22 C 2.098871 0.000000 23 H 2.972891 1.075231 0.000000 24 H 2.347641 1.075697 1.754144 0.000000 25 H 2.520820 1.075470 1.753747 1.755587 0.000000 26 C 2.684085 3.647379 4.180136 4.463139 3.497634 27 H 3.433564 4.425395 4.798613 5.277246 4.402003 28 H 3.338411 3.853912 4.347584 4.731142 3.413933 29 C 2.945595 4.482497 5.249678 5.044575 4.301041 30 H 2.852667 4.292822 5.192081 4.715627 3.968217 31 H 2.876325 4.740798 5.509641 5.181089 4.783050 32 H 4.019423 5.452171 6.168875 6.068907 5.175356 33 C 7.834240 8.348224 8.389645 9.354529 8.135149 34 H 8.719819 9.116772 9.058302 10.143884 8.936395 35 H 7.778698 8.158017 8.225849 9.176262 7.813679 36 C 8.313531 9.151977 9.331102 10.093453 8.951606 37 H 9.369397 10.181575 10.320818 11.134385 9.986980 38 H 8.231072 9.121374 9.398579 10.036234 8.820509 39 H 7.899173 8.913317 9.123773 9.807253 8.819710 40 H 9.448529 9.317139 9.075354 10.391002 9.019514 41 H 9.704204 9.294211 8.857583 10.360152 9.106835 42 H 9.266079 8.762328 8.419179 9.829784 8.384202 26 27 28 29 30 26 C 0.000000 27 H 1.074999 0.000000 28 H 1.074956 1.773974 0.000000 29 C 1.558871 2.082090 2.089193 0.000000 30 H 2.189689 2.996222 2.410742 1.075817 0.000000 31 H 2.184653 2.436350 2.999713 1.074387 1.757899 32 H 2.153725 2.339278 2.385833 1.080040 1.748972 33 C 5.264883 4.443156 5.096133 5.959962 6.818285 34 H 6.214998 5.370237 6.049938 6.995431 7.862956 35 H 5.144104 4.495905 4.761382 5.851321 6.588599 36 C 5.748060 4.895112 5.693146 6.066399 6.955262 37 H 6.815071 5.945853 6.749346 7.131217 8.018747 38 H 5.616213 4.900868 5.450450 5.750006 6.543003 39 H 5.478066 4.541905 5.623331 5.701626 6.667038 40 H 7.065732 6.449553 6.637659 8.127738 8.828289 41 H 7.619764 7.029224 7.266321 8.887267 9.582892 42 H 7.100748 6.700270 6.524851 8.319037 8.869508 31 32 33 34 35 31 H 0.000000 32 H 1.751168 0.000000 33 C 6.411343 5.399659 0.000000 34 H 7.416684 6.470613 1.084749 0.000000 35 H 6.464165 5.260725 1.073241 1.760169 0.000000 36 C 6.398266 5.324820 1.542280 2.108524 2.158519 37 H 7.436059 6.370488 2.157396 2.206861 2.777596 38 H 6.177159 4.887067 2.146962 2.885583 2.273230 39 H 5.863397 5.014296 2.165501 2.755688 2.947495 40 H 8.738044 7.738239 2.989399 2.399331 2.767692 41 H 9.441018 8.686371 4.279713 3.656245 4.228002 42 H 9.036159 8.077964 4.258500 3.952602 3.772984 36 37 38 39 40 36 C 0.000000 37 H 1.075101 0.000000 38 H 1.074328 1.755080 0.000000 39 H 1.076174 1.752507 1.753261 0.000000 40 H 4.313305 4.387686 4.771606 5.073000 0.000000 41 H 5.703902 5.811729 6.291858 6.277185 1.754436 42 H 5.700990 5.958510 6.002143 6.419465 1.753659 41 42 41 H 0.000000 42 H 1.753680 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.574973 -1.299485 -0.512391 2 12 0 -2.078623 -0.949572 0.344349 3 17 0 -0.428519 -0.266159 -1.202851 4 17 0 -0.066190 -1.977675 1.036964 5 6 0 -3.046755 -2.731334 -0.299268 6 1 0 -4.055482 -2.755798 0.082889 7 1 0 -3.077277 -2.750883 -1.376670 8 1 0 -2.939633 -3.801393 -0.227407 9 6 0 3.216474 -2.138752 -1.585838 10 8 0 3.075582 -0.021401 -0.019589 11 8 0 -2.760464 0.953501 0.335784 12 6 0 3.097533 0.146420 1.411169 13 1 0 2.367782 0.884985 1.692155 14 1 0 2.857946 -0.792019 1.878287 15 6 0 4.494738 0.601832 1.875796 16 1 0 4.756511 1.525326 1.394702 17 1 0 4.487792 0.746098 2.941071 18 1 0 5.220337 -0.149926 1.621872 19 6 0 -4.104881 1.113807 0.868278 20 1 0 -4.101607 0.856468 1.914227 21 1 0 -4.467991 2.069916 0.760249 22 6 0 -5.039546 0.162343 0.097113 23 1 0 -4.843622 -0.855102 0.384412 24 1 0 -6.063240 0.404143 0.322301 25 1 0 -4.870945 0.271360 -0.959450 26 6 0 -1.988912 2.128172 -0.266926 27 1 0 -1.067475 2.104249 0.286249 28 1 0 -1.840715 1.810175 -1.283020 29 6 0 -2.274306 3.654652 -0.402888 30 1 0 -3.126039 3.834554 -1.035002 31 1 0 -2.439046 4.098972 0.561347 32 1 0 -1.409487 4.117362 -0.855078 33 6 0 3.194019 1.300672 -0.680996 34 1 0 4.044888 0.655298 -0.490749 35 1 0 2.857987 1.156492 -1.690027 36 6 0 3.721738 2.738876 -0.502931 37 1 0 4.796388 2.730188 -0.473011 38 1 0 3.391266 3.337068 -1.331867 39 1 0 3.347350 3.163656 0.412244 40 1 0 3.959972 -1.381496 -1.756075 41 1 0 3.650138 -2.941497 -1.015505 42 1 0 2.876486 -2.521261 -2.532164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4542937 0.1961308 0.1598535 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 937.4599724330 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8343 LenP2D= 22624. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.41D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999461 -0.014150 0.001610 0.029569 Ang= -3.76 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.690547132 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0398 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8343 LenP2D= 22624. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.017727747 -0.006515596 -0.022613053 2 12 0.000135208 -0.005792440 -0.029512772 3 17 0.041226943 0.036023802 -0.000772758 4 17 -0.025600953 -0.052579833 0.014007620 5 6 -0.012975239 0.003134773 0.002594390 6 1 -0.011737600 0.025007380 -0.000325411 7 1 0.010092360 0.026262395 0.001151860 8 1 0.004073674 -0.038107834 0.005396554 9 6 -0.023170072 0.014224688 -0.005620107 10 8 -0.155887944 -0.002359672 0.009349720 11 8 -0.000658375 0.022920849 0.034589716 12 6 0.008241570 -0.017834239 0.015772678 13 1 -0.009539644 0.009632392 0.005204503 14 1 -0.007818488 -0.004788772 -0.010333200 15 6 -0.010075813 0.011146282 -0.012605470 16 1 0.007651064 0.001383110 0.009561050 17 1 -0.006962338 -0.006432187 0.008527242 18 1 0.006179225 -0.009932201 -0.005655021 19 6 -0.000182594 -0.017829065 -0.047881539 20 1 -0.006465858 -0.009265520 0.007652822 21 1 0.011427354 0.034536577 0.036731593 22 6 0.002349046 -0.009114393 0.018968767 23 1 -0.003323419 -0.004892129 -0.010398863 24 1 -0.010602708 0.007911404 -0.000012893 25 1 0.008117116 0.006794764 -0.005924179 26 6 0.017371203 -0.002398421 0.000895895 27 1 0.004782882 -0.012119239 -0.004711163 28 1 0.005340934 -0.007109940 -0.007523894 29 6 -0.043541537 -0.005169685 -0.019075321 30 1 -0.001466687 0.013406717 -0.000683484 31 1 -0.006239694 0.002095386 0.014094680 32 1 0.008408951 -0.006428436 -0.002852638 33 6 0.087020285 0.002144830 -0.014942015 34 1 0.122173648 0.012043642 0.016699396 35 1 -0.006541737 0.004262726 -0.011215423 36 6 -0.047754993 -0.010503595 0.005049601 37 1 0.008677303 -0.006245474 0.005127200 38 1 0.001755768 0.011510328 -0.002938793 39 1 -0.002252545 0.004915990 0.019057891 40 1 0.011364030 -0.000564147 0.005743433 41 1 0.001039629 -0.014655274 -0.005950497 42 1 0.007642298 0.001280059 -0.014628115 ------------------------------------------------------------------- Cartesian Forces: Max 0.155887944 RMS 0.024782554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.114149921 RMS 0.018078436 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00769 Eigenvalues --- 0.00769 0.00770 0.01270 0.01295 0.01295 Eigenvalues --- 0.01295 0.01295 0.01474 0.01827 0.01827 Eigenvalues --- 0.02540 0.02580 0.02842 0.02898 0.03366 Eigenvalues --- 0.04255 0.04562 0.04786 0.05308 0.05443 Eigenvalues --- 0.05477 0.05557 0.05623 0.05624 0.05672 Eigenvalues --- 0.05673 0.05691 0.05708 0.05716 0.05741 Eigenvalues --- 0.05814 0.06017 0.06037 0.06586 0.08775 Eigenvalues --- 0.09186 0.10890 0.11056 0.11057 0.11341 Eigenvalues --- 0.12396 0.12450 0.12624 0.12924 0.12978 Eigenvalues --- 0.12982 0.13223 0.14299 0.14345 0.14587 Eigenvalues --- 0.14784 0.15936 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.17094 0.17350 0.19074 0.19605 0.20477 Eigenvalues --- 0.21150 0.21894 0.22012 0.23384 0.24907 Eigenvalues --- 0.28507 0.28515 0.28519 0.28519 0.35858 Eigenvalues --- 0.37064 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 --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39191 0.40743 0.40989 0.40989 0.56121 RFO step: Lambda=-1.86377654D-01 EMin= 2.36824017D-03 Quartic linear search produced a step of -0.27927. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.14462838 RMS(Int)= 0.00860050 Iteration 2 RMS(Cart)= 0.01519929 RMS(Int)= 0.00081891 Iteration 3 RMS(Cart)= 0.00024556 RMS(Int)= 0.00079383 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00079383 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45530 0.01685 -0.00255 0.04948 0.04711 4.50240 R2 4.45345 0.01457 -0.00223 0.04379 0.04172 4.49516 R3 4.03145 0.00637 -0.00112 0.01800 0.01688 4.04833 R4 3.83953 0.02670 -0.00394 0.06599 0.06204 3.90158 R5 4.46540 0.03682 -0.00434 0.08463 0.08014 4.54555 R6 4.46655 0.03510 -0.00454 0.08230 0.07757 4.54413 R7 4.02037 -0.00426 0.00084 -0.01276 -0.01192 4.00845 R8 3.82018 0.01919 -0.00052 0.03813 0.03762 3.85779 R9 2.03896 0.02128 -0.00300 0.03228 0.02928 2.06824 R10 2.03715 0.01972 -0.00268 0.02954 0.02686 2.06401 R11 2.03676 0.01876 -0.00261 0.02824 0.02563 2.06239 R12 2.03109 0.01245 -0.00161 0.01846 0.01686 2.04795 R13 2.03332 0.01492 -0.00200 0.02230 0.02030 2.05362 R14 2.03305 0.01477 -0.00195 0.02201 0.02006 2.05311 R15 2.72259 0.02215 -0.00359 0.03255 0.02896 2.75155 R16 2.80251 0.11415 -0.01772 0.16600 0.14829 2.95080 R17 2.74934 0.00269 -0.00832 0.01396 0.00565 2.75499 R18 2.88974 -0.02746 -0.03314 -0.02051 -0.05366 2.83608 R19 2.03264 0.01399 -0.00188 0.02094 0.01906 2.05170 R20 2.03202 0.01312 -0.00177 0.01964 0.01787 2.04989 R21 2.91255 0.00055 -0.00042 0.00182 0.00140 2.91395 R22 2.02899 0.01079 -0.00123 0.01565 0.01442 2.04340 R23 2.03150 0.01270 -0.00168 0.01893 0.01725 2.04875 R24 2.03188 0.01285 -0.00175 0.01927 0.01752 2.04941 R25 2.03551 0.01297 -0.00239 0.01986 0.01747 2.05298 R26 1.94345 0.05048 0.01389 0.05798 0.07187 2.01532 R27 2.91139 -0.00120 -0.00021 -0.00151 -0.00172 2.90967 R28 2.03189 0.01074 -0.00175 0.01687 0.01512 2.04702 R29 2.03277 0.01313 -0.00190 0.01961 0.01770 2.05048 R30 2.03234 0.01199 -0.00183 0.01814 0.01631 2.04865 R31 2.03145 0.00960 -0.00167 0.01532 0.01365 2.04511 R32 2.03137 0.00711 -0.00166 0.01247 0.01081 2.04218 R33 2.94584 -0.01101 -0.00631 -0.01586 -0.02216 2.92368 R34 2.03300 0.01288 -0.00194 0.01819 0.01625 2.04925 R35 2.03030 0.01453 -0.00147 0.02041 0.01894 2.04924 R36 2.04098 0.00781 -0.00335 0.01296 0.00961 2.05059 R37 2.04988 0.02093 -0.00493 0.03579 0.03087 2.08074 R38 2.02813 0.00812 -0.00108 0.01212 0.01104 2.03917 R39 2.91449 0.00709 -0.00076 0.01184 0.01107 2.92556 R40 2.03165 0.01141 -0.00170 0.01746 0.01576 2.04740 R41 2.03019 0.01126 -0.00145 0.01668 0.01523 2.04542 R42 2.03367 0.01514 -0.00206 0.02271 0.02065 2.05432 A1 1.29416 0.02056 -0.00300 0.04552 0.04238 1.33654 A2 2.31710 -0.01132 0.00163 -0.02474 -0.02303 2.29407 A3 2.00750 -0.02119 0.00296 -0.04274 -0.03960 1.96790 A4 2.42406 -0.01539 0.00216 -0.03502 -0.03283 2.39123 A5 2.13636 -0.02413 0.00338 -0.05251 -0.04904 2.08732 A6 1.37069 0.03641 -0.00501 0.07803 0.07348 1.44417 A7 1.29024 0.01367 -0.00231 0.03296 0.03036 1.32059 A8 1.94111 0.00290 -0.00150 0.00867 0.00683 1.94794 A9 1.53128 -0.00010 0.00152 0.00280 0.00477 1.53605 A10 1.68284 0.00842 -0.00166 0.02739 0.02572 1.70856 A11 2.34325 0.00291 0.00025 -0.00073 -0.00110 2.34215 A12 2.25705 -0.01145 0.00142 -0.02703 -0.02583 2.23122 A13 1.84928 -0.01771 0.00267 -0.04044 -0.03752 1.81176 A14 1.84949 -0.01653 0.00264 -0.03807 -0.03529 1.81420 A15 1.91482 0.00780 -0.00074 0.01645 0.01622 1.93104 A16 1.90755 -0.00379 0.00055 -0.01079 -0.01038 1.89717 A17 2.44351 -0.04091 0.00520 -0.09182 -0.08631 2.35720 A18 1.90404 -0.00896 0.00117 -0.02623 -0.02509 1.87895 A19 1.61761 0.02052 -0.00286 0.05075 0.04856 1.66617 A20 1.62227 0.02797 -0.00368 0.06583 0.06199 1.68426 A21 1.91218 0.00105 -0.00027 0.00282 0.00252 1.91470 A22 1.91443 0.00548 -0.00067 0.01241 0.01168 1.92610 A23 1.91698 0.00863 -0.00112 0.02003 0.01883 1.93581 A24 1.90793 -0.00358 0.00048 -0.00848 -0.00802 1.89992 A25 1.90687 -0.00456 0.00067 -0.01052 -0.00990 1.89697 A26 1.90536 -0.00715 0.00093 -0.01655 -0.01573 1.88963 A27 1.90222 -0.00777 0.00157 -0.01619 -0.01439 1.88783 A28 2.10782 -0.01205 0.00193 -0.02684 -0.02485 2.08297 A29 1.91542 0.02114 -0.00369 0.04906 0.04538 1.96079 A30 1.99748 0.01030 0.04197 -0.00004 0.04192 2.03939 A31 2.15873 0.01814 0.04259 0.00824 0.05082 2.20954 A32 2.12452 -0.02832 -0.08454 -0.00784 -0.09239 2.03213 A33 1.90611 -0.00375 0.00080 -0.00613 -0.00562 1.90049 A34 1.90323 -0.00861 0.00131 -0.02216 -0.02082 1.88241 A35 1.92581 0.01495 -0.00268 0.03266 0.02994 1.95575 A36 1.91198 0.00090 -0.00024 -0.00079 -0.00112 1.91085 A37 1.91070 -0.00009 -0.00001 0.00467 0.00455 1.91525 A38 1.90594 -0.00347 0.00083 -0.00846 -0.00745 1.89849 A39 1.91781 0.00770 -0.00127 0.01912 0.01781 1.93562 A40 1.90977 -0.00052 0.00015 -0.00204 -0.00189 1.90789 A41 1.91132 0.00132 -0.00012 0.00299 0.00283 1.91415 A42 1.90727 -0.00393 0.00059 -0.00959 -0.00900 1.89828 A43 1.90817 -0.00300 0.00044 -0.00592 -0.00556 1.90261 A44 1.90944 -0.00161 0.00021 -0.00467 -0.00445 1.90498 A45 1.90315 -0.00621 0.00134 -0.01222 -0.01119 1.89196 A46 1.97170 -0.01169 -0.01079 -0.02277 -0.03381 1.93790 A47 1.88531 0.01671 0.00447 0.02782 0.03234 1.91765 A48 1.90200 0.00156 0.00155 -0.00056 0.00065 1.90265 A49 1.91809 -0.00066 -0.00131 0.00342 0.00217 1.92026 A50 1.88322 0.00060 0.00482 0.00516 0.01025 1.89348 A51 1.91781 0.00718 -0.00127 0.01631 0.01502 1.93283 A52 1.91106 0.00018 -0.00008 0.00073 0.00065 1.91171 A53 1.91138 0.00080 -0.00013 0.00186 0.00172 1.91310 A54 1.90728 -0.00338 0.00059 -0.00743 -0.00686 1.90042 A55 1.90694 -0.00342 0.00065 -0.00757 -0.00694 1.90000 A56 1.90929 -0.00141 0.00024 -0.00402 -0.00378 1.90551 A57 1.78500 0.01505 0.02212 0.01859 0.04180 1.82679 A58 1.78736 0.01621 0.02190 0.01950 0.04259 1.82995 A59 2.33812 -0.06952 -0.07585 -0.10432 -0.17946 2.15866 A60 1.94084 -0.01071 -0.00421 -0.01401 -0.01957 1.92127 A61 1.79630 0.02499 0.02007 0.04089 0.06026 1.85656 A62 1.80542 0.02488 0.01863 0.04132 0.05933 1.86475 A63 1.93900 0.00635 -0.00499 0.01513 0.01015 1.94915 A64 1.93345 0.00889 -0.00401 0.02017 0.01619 1.94964 A65 1.88540 -0.01381 0.00445 -0.02839 -0.02388 1.86152 A66 1.91428 -0.00552 -0.00059 -0.01122 -0.01182 1.90246 A67 1.89262 0.00237 0.00317 0.00267 0.00587 1.89849 A68 1.89796 0.00143 0.00223 0.00085 0.00317 1.90113 A69 0.99326 0.10266 -0.01592 0.28488 0.27030 1.26357 A70 1.84890 0.00064 -0.00017 0.00326 0.00336 1.85227 A71 2.51010 -0.01385 0.00125 -0.02155 -0.02288 2.48722 A72 1.90769 -0.00497 0.00058 -0.03188 -0.03833 1.86936 A73 1.84020 -0.08204 0.01246 -0.18959 -0.17389 1.66631 A74 1.91873 0.01547 -0.00142 0.02764 0.02484 1.94357 A75 1.91527 0.00308 -0.00082 0.00887 0.00782 1.92309 A76 1.90169 -0.00948 0.00158 -0.02435 -0.02262 1.87907 A77 1.92541 0.01875 -0.00261 0.04470 0.04199 1.96740 A78 1.91076 0.00096 -0.00002 0.00022 0.00020 1.91096 A79 1.90421 -0.00757 0.00114 -0.01525 -0.01453 1.88968 A80 1.90642 -0.00583 0.00074 -0.01443 -0.01342 1.89300 D1 -0.00320 -0.00245 0.00057 -0.00697 -0.00651 -0.00971 D2 2.50194 -0.01122 0.00170 -0.02763 -0.02607 2.47587 D3 -2.07722 0.01506 -0.00184 0.03108 0.02940 -2.04782 D4 0.00320 0.00245 -0.00057 0.00697 0.00652 0.00972 D5 -2.41270 0.00663 -0.00107 0.01647 0.01578 -2.39691 D6 1.92149 -0.00918 0.00097 -0.01392 -0.01343 1.90807 D7 1.57854 0.00054 0.00003 0.00181 0.00165 1.58020 D8 -2.61028 0.00017 0.00004 0.00080 0.00061 -2.60967 D9 -0.51610 0.00015 0.00008 0.00060 0.00050 -0.51560 D10 -2.61734 0.00041 -0.00012 0.00049 0.00059 -2.61675 D11 -0.52298 0.00004 -0.00011 -0.00053 -0.00045 -0.52342 D12 1.57120 0.00002 -0.00007 -0.00072 -0.00056 1.57064 D13 -0.40404 -0.00180 0.00030 -0.00677 -0.00647 -0.41051 D14 1.69033 -0.00216 0.00031 -0.00778 -0.00752 1.68281 D15 -2.49868 -0.00218 0.00034 -0.00797 -0.00763 -2.50630 D16 1.70554 0.00724 -0.00126 0.01975 0.01912 1.72466 D17 -0.53490 -0.00501 0.00081 -0.01161 -0.01029 -0.54519 D18 0.19551 0.00456 -0.00075 0.01090 0.00965 0.20516 D19 -2.04493 -0.00769 0.00132 -0.02045 -0.01976 -2.06469 D20 -2.27287 0.00773 -0.00125 0.02065 0.01947 -2.25340 D21 1.76988 -0.00453 0.00082 -0.01070 -0.00995 1.75993 D22 0.00319 0.00244 -0.00057 0.00694 0.00645 0.00964 D23 -1.58056 -0.01133 0.00173 -0.03367 -0.03185 -1.61241 D24 2.40447 0.00059 -0.00014 -0.00751 -0.00742 2.39705 D25 -0.00319 -0.00244 0.00057 -0.00695 -0.00647 -0.00966 D26 1.92153 -0.00147 -0.00057 -0.00476 -0.00463 1.91690 D27 -1.22898 -0.01595 0.00102 -0.04929 -0.04837 -1.27735 D28 -2.63945 0.01260 -0.00238 0.03458 0.03201 -2.60744 D29 -0.55247 0.00406 -0.00107 0.00588 0.00473 -0.54773 D30 1.54432 0.00642 -0.00149 0.01342 0.01203 1.55635 D31 2.33102 -0.00523 0.00072 -0.01109 -0.01045 2.32057 D32 -1.86519 -0.01378 0.00203 -0.03978 -0.03773 -1.90292 D33 0.23160 -0.01141 0.00161 -0.03224 -0.03043 0.20117 D34 -0.80232 0.00807 -0.00074 0.02996 0.02910 -0.77322 D35 1.28466 -0.00048 0.00057 0.00127 0.00182 1.28648 D36 -2.90173 0.00189 0.00015 0.00881 0.00911 -2.89262 D37 2.84312 -0.00651 -0.00110 -0.01487 -0.01601 2.82711 D38 -0.22408 -0.00703 0.00226 -0.01988 -0.01764 -0.24172 D39 -2.30872 0.01220 -0.00298 0.03746 0.03435 -2.27437 D40 0.90727 0.01168 0.00038 0.03246 0.03272 0.93998 D41 0.82141 -0.00628 -0.00096 -0.01945 -0.02026 0.80115 D42 -2.24579 -0.00680 0.00241 -0.02446 -0.02189 -2.26768 D43 -1.44406 0.00560 -0.00082 0.01183 0.01093 -1.43312 D44 0.64477 -0.00069 0.00016 -0.00603 -0.00577 0.63900 D45 2.73811 -0.00120 0.00035 -0.01034 -0.01007 2.72804 D46 0.89982 0.00041 0.00003 0.00284 0.00283 0.90265 D47 2.98865 -0.00588 0.00101 -0.01502 -0.01387 2.97477 D48 -1.20120 -0.00640 0.00120 -0.01932 -0.01817 -1.21937 D49 -2.39198 0.00600 -0.00076 0.04877 0.04385 -2.34813 D50 -0.59500 0.01433 -0.00208 0.04923 0.04923 -0.54577 D51 2.68100 -0.01515 0.00207 -0.06872 -0.06488 2.61611 D52 1.65666 0.00672 -0.00104 0.04667 0.04167 1.69834 D53 -2.82954 0.01505 -0.00236 0.04713 0.04705 -2.78248 D54 0.44645 -0.01443 0.00179 -0.07082 -0.06706 0.37940 D55 1.13267 0.00241 0.00065 0.00507 0.00553 1.13820 D56 -3.03295 -0.00773 -0.00347 -0.01935 -0.02250 -3.05545 D57 -0.95126 -0.00295 -0.00119 -0.00823 -0.00950 -0.96076 D58 -2.08170 0.00508 0.00258 0.01072 0.01308 -2.06862 D59 0.03587 -0.00507 -0.00154 -0.01370 -0.01495 0.02092 D60 2.11755 -0.00029 0.00075 -0.00258 -0.00195 2.11561 D61 -1.01335 0.00192 -0.00660 0.00488 -0.00114 -1.01449 D62 0.99842 0.00114 0.00730 0.00289 0.00966 1.00808 D63 -3.14007 0.00150 -0.00125 0.00376 0.00253 -3.13754 D64 2.20788 -0.00040 -0.00795 -0.00087 -0.00827 2.19960 D65 -2.06354 -0.00118 0.00595 -0.00285 0.00252 -2.06102 D66 0.08116 -0.00083 -0.00260 -0.00198 -0.00461 0.07655 D67 1.02292 0.00394 -0.00058 0.01385 0.01336 1.03628 D68 3.11706 0.00354 -0.00054 0.01258 0.01211 3.12917 D69 -1.07330 0.00205 -0.00026 0.00744 0.00723 -1.06607 D70 -1.07535 -0.00071 0.00011 -0.00196 -0.00191 -1.07725 D71 1.01880 -0.00112 0.00015 -0.00323 -0.00316 1.01564 D72 3.11162 -0.00260 0.00043 -0.00837 -0.00804 3.10359 D73 3.11463 0.00035 -0.00010 0.00134 0.00126 3.11588 D74 -1.07441 -0.00005 -0.00006 0.00006 0.00001 -1.07441 D75 1.01841 -0.00154 0.00022 -0.00508 -0.00487 1.01354 D76 1.25226 0.00151 0.00379 0.00155 0.00532 1.25759 D77 -2.93595 0.00190 0.00369 0.00295 0.00662 -2.92933 D78 -0.84248 0.00077 0.00385 -0.00039 0.00343 -0.83905 D79 -0.82219 -0.00053 0.00026 -0.00214 -0.00193 -0.82413 D80 1.27277 -0.00013 0.00016 -0.00074 -0.00063 1.27214 D81 -2.91694 -0.00126 0.00032 -0.00408 -0.00382 -2.92077 D82 -2.89403 -0.00238 -0.00373 -0.00645 -0.01009 -2.90412 D83 -0.79906 -0.00198 -0.00383 -0.00505 -0.00879 -0.80785 D84 1.29441 -0.00311 -0.00367 -0.00839 -0.01198 1.28243 D85 -1.12542 -0.00174 0.00487 -0.00413 0.00075 -1.12467 D86 1.00689 0.00178 -0.00187 0.00602 0.00419 1.01108 D87 3.08396 0.00022 0.00121 0.00136 0.00257 3.08653 D88 3.03513 0.00182 0.00964 0.00342 0.01395 3.04908 D89 -1.11575 0.00534 0.00290 0.01357 0.01740 -1.09835 D90 0.96133 0.00378 0.00598 0.00891 0.01578 0.97710 D91 1.01282 -0.00511 -0.00278 -0.01201 -0.01572 0.99710 D92 -3.13806 -0.00159 -0.00952 -0.00186 -0.01227 3.13285 D93 -1.06099 -0.00315 -0.00644 -0.00652 -0.01390 -1.07488 D94 1.17865 0.03657 -0.00554 0.13085 0.12602 1.30467 D95 -3.01264 0.03380 -0.00510 0.12158 0.11715 -2.89549 D96 -0.91991 0.03215 -0.00480 0.11588 0.11150 -0.80841 D97 0.22890 -0.03642 0.00568 -0.11736 -0.11145 0.11745 D98 2.32080 -0.03918 0.00613 -0.12663 -0.12032 2.20048 D99 -1.86966 -0.04083 0.00642 -0.13233 -0.12598 -1.99563 D100 -1.82545 0.00716 -0.00137 0.01142 0.00945 -1.81600 D101 0.26645 0.00440 -0.00093 0.00215 0.00058 0.26703 D102 2.35917 0.00274 -0.00063 -0.00355 -0.00507 2.35410 Item Value Threshold Converged? Maximum Force 0.114150 0.000450 NO RMS Force 0.018078 0.000300 NO Maximum Displacement 0.727041 0.001800 NO RMS Displacement 0.149224 0.001200 NO Predicted change in Energy=-1.265654D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.397352 -2.359080 -0.065501 2 12 0 -3.444715 -0.143639 -0.008344 3 17 0 -1.040603 -0.065487 -0.017611 4 17 0 -2.774039 -2.452720 -0.034197 5 6 0 -4.236974 -0.048387 -1.973709 6 1 0 -5.215107 0.442639 -1.972004 7 1 0 -3.566302 0.551375 -2.592938 8 1 0 -4.490357 -0.782118 -2.740860 9 6 0 1.197101 -3.363481 -1.084456 10 8 0 0.667538 -2.924886 1.610372 11 8 0 -3.416254 1.330840 1.403267 12 6 0 -0.248718 -3.586508 2.528437 13 1 0 -0.785482 -2.831336 3.094450 14 1 0 -0.951965 -4.163940 1.937920 15 6 0 0.485982 -4.537276 3.494877 16 1 0 1.216057 -3.999763 4.084222 17 1 0 -0.233862 -4.994835 4.164092 18 1 0 0.990269 -5.313749 2.930146 19 6 0 -4.653655 2.075494 1.602612 20 1 0 -5.404047 1.394919 1.995004 21 1 0 -4.512524 2.873932 2.295374 22 6 0 -5.128850 2.669026 0.263703 23 1 0 -5.509550 1.891299 -0.387148 24 1 0 -5.917691 3.391266 0.446637 25 1 0 -4.300030 3.164154 -0.229430 26 6 0 -2.227110 1.786293 2.197540 27 1 0 -1.885218 0.898110 2.712760 28 1 0 -1.499732 2.089399 1.458008 29 6 0 -2.283521 2.911240 3.258182 30 1 0 -2.529593 3.869147 2.813413 31 1 0 -3.001876 2.689880 4.039792 32 1 0 -1.293399 2.974274 3.697705 33 6 0 1.575569 -1.877812 2.329664 34 1 0 2.152295 -2.811235 2.237520 35 1 0 1.929195 -1.208940 1.560262 36 6 0 2.142084 -1.490613 3.717423 37 1 0 2.934135 -2.173084 4.001557 38 1 0 2.540199 -0.486986 3.641248 39 1 0 1.385586 -1.502536 4.498034 40 1 0 2.076530 -3.388735 -0.451660 41 1 0 0.908592 -4.383055 -1.325724 42 1 0 1.448597 -2.852687 -2.009785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.768007 0.000000 3 Cl 2.382569 2.405400 0.000000 4 Cl 2.378737 2.404648 2.950247 0.000000 5 C 4.870653 2.121180 3.747452 3.417997 0.000000 6 H 5.890259 2.708129 4.637275 4.254059 1.094465 7 H 4.990083 2.679170 3.659505 4.024851 1.092227 8 H 5.137806 2.994606 4.453139 3.614234 1.091368 9 C 2.142282 5.750814 4.125802 4.207432 6.427270 10 O 2.064625 5.221706 3.707323 3.843436 6.721170 11 O 4.988644 2.041457 3.100378 4.098058 3.738960 12 C 2.873531 5.338820 4.416677 3.772242 6.978094 13 H 3.218534 4.891071 4.171323 3.726411 6.733784 14 H 2.752964 5.115132 4.541947 3.183940 6.559718 15 C 4.266275 6.857623 5.887693 5.237124 8.506578 16 H 4.745011 7.303533 6.115234 5.939325 9.058004 17 H 4.986320 7.159113 6.514288 5.526344 8.841089 18 H 4.430515 7.418481 6.352793 5.580576 8.893588 19 C 6.369001 2.996876 4.501451 5.168833 4.180259 20 H 6.588262 3.196803 5.022255 5.083201 4.381310 21 H 7.063483 3.943738 5.103363 6.068151 5.180825 22 C 6.912112 3.289590 4.926505 5.645012 3.631224 23 H 6.656106 2.923697 4.892550 5.145687 2.810517 24 H 7.987673 4.337991 5.995886 6.653265 4.529250 25 H 6.764901 3.423731 4.593398 5.823748 3.656078 26 C 5.064927 3.173819 3.121503 4.821723 4.980454 27 H 4.532303 3.304797 3.016094 4.423104 5.328190 28 H 4.829626 3.304483 2.651752 4.947867 4.882552 29 C 6.510052 4.620698 4.597452 6.312879 6.320447 30 H 7.185082 4.990211 5.070811 6.937913 6.417068 31 H 7.009207 4.961083 5.282155 6.564727 6.722037 32 H 6.588572 5.299466 4.807039 6.750678 7.068667 33 C 3.140199 5.803180 3.954565 4.983719 7.459992 34 H 3.465407 6.594430 4.776961 5.436727 8.135757 35 H 3.062474 5.698624 3.552024 5.119541 7.201214 36 C 4.638263 6.848942 5.109889 6.258480 8.669567 37 H 5.260642 7.803056 6.032762 6.996338 9.573032 38 H 5.086642 7.018305 5.136834 6.753824 8.811934 39 H 4.973769 6.744320 5.323773 6.224664 8.695469 40 H 2.707286 6.419605 4.576996 4.957662 7.303074 41 H 2.718478 6.217670 4.914460 4.353849 6.759148 42 H 2.726062 5.940472 4.234779 4.679057 6.339646 6 7 8 9 10 6 H 0.000000 7 H 1.765202 0.000000 8 H 1.617539 1.629099 0.000000 9 C 7.509374 6.347568 6.461756 0.000000 10 O 7.666756 6.904897 7.080152 2.781169 0.000000 11 O 3.926477 4.074277 4.774105 7.036226 5.901819 12 C 7.820039 7.372714 7.322677 3.897837 1.456060 13 H 7.483946 7.177888 7.209455 4.655864 2.079063 14 H 7.394759 7.042558 6.771110 3.793940 2.065268 15 C 9.337492 8.909369 8.817572 4.780562 2.486789 16 H 9.888006 9.389796 9.460346 5.207730 2.752484 17 H 9.593257 9.355375 9.140191 5.679456 3.408620 18 H 9.781297 9.255619 9.095782 4.468037 2.748204 19 C 3.969801 4.594335 5.201765 8.428175 7.301983 20 H 4.084077 5.013790 5.291761 8.700610 7.461421 21 H 4.961383 5.494106 6.223411 9.106503 7.805675 22 C 3.156362 3.884121 4.620115 8.844565 8.167220 23 H 2.167274 3.230652 3.704844 8.548574 8.083448 24 H 3.877867 4.778392 5.441926 9.929306 9.198549 25 H 3.358656 3.598769 4.681513 8.576686 8.070812 26 C 5.302700 5.125147 6.008895 7.001207 5.560482 27 H 5.765642 5.576441 6.273109 6.486964 4.727275 28 H 5.317971 4.800666 5.900843 6.593249 5.464735 29 C 6.484059 6.438174 7.382379 8.387214 6.744212 30 H 6.469401 6.427363 7.505252 9.021781 7.604462 31 H 6.788974 6.991773 7.761932 8.973991 7.133883 32 H 7.344015 7.113980 8.110865 8.320985 6.557616 33 C 8.366727 7.521423 7.981618 3.742548 1.561495 34 H 9.087706 8.206267 8.545549 3.500414 1.615777 35 H 8.139144 7.109730 7.739023 3.488917 2.130437 36 C 9.499226 8.750773 9.284431 5.240102 2.944671 37 H 10.437220 9.652238 10.125120 5.504712 3.379413 38 H 9.618605 8.788209 9.499849 5.693014 3.684383 39 H 9.445328 8.889410 9.351326 5.887515 3.298070 40 H 8.376087 7.207710 7.426903 1.083727 2.540155 41 H 7.823342 6.780789 6.642139 1.086728 3.287099 42 H 7.434080 6.089082 6.331896 1.086459 3.704160 11 12 13 14 15 11 O 0.000000 12 C 5.956476 0.000000 13 H 5.206225 1.085712 0.000000 14 H 6.045758 1.084756 1.772318 0.000000 15 C 7.350991 1.541996 2.164993 2.152019 0.000000 16 H 7.553884 2.176422 2.520124 3.055141 1.081322 17 H 7.600259 2.158465 2.475711 2.482317 1.084151 18 H 8.117843 2.163290 3.056577 2.465532 1.084498 19 C 1.457878 7.233180 6.423810 7.262609 8.586342 20 H 2.074989 7.188643 6.356191 7.122163 8.493115 21 H 2.092557 7.744136 6.861447 7.895378 9.019416 22 C 2.454044 8.250843 7.558568 8.181613 9.690078 23 H 2.810976 8.135315 7.532703 7.927385 9.609531 24 H 3.379005 9.228243 8.489479 9.163160 10.637696 25 H 2.609176 8.342085 7.703644 8.343135 9.802469 26 C 1.500790 5.735025 4.919882 6.090868 7.002248 27 H 2.060607 4.777437 3.906901 5.205352 5.981448 28 H 2.061909 5.909888 5.234666 6.295603 7.211429 29 C 2.687276 6.847896 5.937012 7.319447 7.950256 30 H 3.036063 7.801947 6.929457 8.233218 8.956898 31 H 2.994990 7.018342 6.024110 7.456196 8.043250 32 H 3.531548 6.745547 5.858925 7.359859 7.722093 33 C 6.005994 2.507424 2.658696 3.430492 3.101236 34 H 6.990101 2.539792 3.060272 3.399413 2.708646 35 H 5.920217 3.366526 3.515021 4.144362 4.111376 36 C 6.649139 3.394465 3.279676 4.459422 3.474817 37 H 7.704287 3.781323 3.884802 4.829480 3.440869 38 H 6.617582 4.315489 4.105499 5.349442 4.543796 39 H 6.376776 3.300485 2.906766 4.370515 3.320430 40 H 7.475682 3.785084 4.590936 3.934821 4.407282 41 H 7.668134 4.102244 4.981531 3.763118 4.841547 42 H 7.267572 4.900492 5.571784 4.802756 5.836589 16 17 18 19 20 16 H 0.000000 17 H 1.760344 0.000000 18 H 1.763358 1.767152 0.000000 19 C 8.804581 8.722689 9.392398 0.000000 20 H 8.791655 8.500865 9.314934 1.086390 0.000000 21 H 9.124927 9.149674 9.885433 1.066462 1.752859 22 C 9.966291 9.894882 10.405683 1.539730 2.167138 23 H 9.996576 9.796198 10.254989 2.173851 2.435605 24 H 10.897233 10.791296 11.387055 2.159935 2.578114 25 H 10.017810 10.119578 10.480698 2.160233 3.049124 26 C 6.992382 7.336488 7.829357 2.515094 3.207355 27 H 5.957178 6.289685 6.848568 3.206697 3.625487 28 H 7.165919 7.688412 7.948201 3.157267 4.001793 29 C 7.790465 8.217530 8.858655 3.009471 3.692226 30 H 8.807076 9.255532 9.835071 3.032304 3.879959 31 H 7.908493 8.168978 9.012581 3.007606 3.410060 32 H 7.421857 8.052753 8.631084 4.060608 4.721332 33 C 2.776760 4.044131 3.536781 7.413533 7.716075 34 H 2.387352 3.764775 2.844752 8.402630 8.651524 35 H 3.829834 5.078557 4.428049 7.356849 7.793942 36 C 2.699611 4.257252 4.069748 7.960629 8.260576 37 H 2.509060 4.245574 3.845818 9.021081 9.288820 38 H 3.780104 5.318786 5.119140 7.904042 8.328429 39 H 2.536951 3.863972 4.140036 7.593299 7.794839 40 H 4.657037 5.405795 4.040081 8.909165 9.210241 41 H 5.432215 5.640705 4.357212 9.012580 9.179413 42 H 6.205383 6.748053 5.538033 8.635616 9.002179 21 22 23 24 25 21 H 0.000000 22 C 2.132964 0.000000 23 H 3.025814 1.083235 0.000000 24 H 2.379066 1.085065 1.763996 0.000000 25 H 2.550298 1.084101 1.762945 1.767901 0.000000 26 C 2.532913 3.597088 4.179240 4.388848 3.476447 27 H 3.313732 4.433415 4.871512 5.254710 4.429758 28 H 3.223909 3.864302 4.418426 4.715516 3.441543 29 C 2.428341 4.137809 4.973526 4.619783 4.036546 30 H 2.278340 3.833725 4.799543 4.160433 3.590314 31 H 2.314935 4.333971 5.150142 4.680243 4.487360 32 H 3.512743 5.157153 5.969487 5.668103 4.949573 33 C 7.723026 8.360094 8.472672 9.351894 8.154327 34 H 8.760382 9.324392 9.365179 10.334552 9.133653 35 H 7.661983 8.156941 8.290887 9.163825 7.818580 36 C 8.084262 9.060754 9.318386 9.974505 8.873857 37 H 9.156208 10.120736 10.347740 11.043290 9.935819 38 H 7.927676 8.954470 9.310352 9.837798 8.666124 39 H 7.667651 8.818694 9.106371 9.679925 8.743748 40 H 9.496463 9.440641 9.242917 10.520595 9.146051 41 H 9.755240 9.418536 9.024465 10.496641 9.235364 42 H 9.320060 8.883741 8.576372 9.964093 8.509920 26 27 28 29 30 26 C 0.000000 27 H 1.082224 0.000000 28 H 1.080676 1.772617 0.000000 29 C 1.547142 2.123399 2.128467 0.000000 30 H 2.192960 3.041777 2.462770 1.084415 0.000000 31 H 2.193314 2.493668 3.046740 1.084412 1.765708 32 H 2.129228 2.372935 2.416985 1.085125 1.763787 33 C 5.282376 4.453039 5.094706 6.220108 7.079118 34 H 6.349650 5.503327 6.161262 7.311973 8.177972 35 H 5.162598 4.507512 4.758891 6.132357 6.873001 36 C 5.669040 4.788999 5.584287 6.258850 7.167205 37 H 6.750525 5.858275 6.655642 7.323038 8.232408 38 H 5.475338 4.729154 5.265485 5.912948 6.735279 39 H 5.400022 4.432658 5.519856 5.872052 6.857226 40 H 7.233290 6.639732 6.815162 8.512500 9.195320 41 H 7.765749 7.211479 7.445928 9.187411 9.851517 42 H 7.261717 6.890953 6.718813 8.654654 9.179993 31 32 33 34 35 31 H 0.000000 32 H 1.765445 0.000000 33 C 6.688898 5.800453 0.000000 34 H 7.750867 6.890360 1.101082 0.000000 35 H 6.757539 5.696759 1.079083 1.753796 0.000000 36 C 6.636322 5.633663 1.548140 1.983496 2.185865 37 H 7.673728 6.667808 2.174422 2.032323 2.810586 38 H 6.400462 5.165267 2.141299 2.742819 2.285836 39 H 6.085734 5.278192 2.208790 2.722216 3.002035 40 H 9.105652 8.310327 3.204623 2.751533 2.970024 41 H 9.700873 9.176812 4.481402 4.088291 4.409711 42 H 9.334031 8.605083 4.449418 4.305404 3.959559 36 37 38 39 40 36 C 0.000000 37 H 1.083440 0.000000 38 H 1.082390 1.768597 0.000000 39 H 1.087100 1.759013 1.760272 0.000000 40 H 4.581311 4.695150 5.038554 5.341780 0.000000 41 H 5.943151 6.112832 6.520146 6.514681 1.765429 42 H 5.927653 6.229359 6.222725 6.646697 1.763349 41 42 41 H 0.000000 42 H 1.761128 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.668945 -1.318340 -0.509126 2 12 0 -1.989995 -1.018682 0.339539 3 17 0 -0.354399 -0.326082 -1.282521 4 17 0 0.067190 -1.992826 1.115016 5 6 0 -2.959385 -2.812421 -0.245429 6 1 0 -3.985212 -2.838383 0.135175 7 1 0 -3.009803 -2.843608 -1.336046 8 1 0 -2.767643 -3.876940 -0.100106 9 6 0 3.302430 -2.215438 -1.565683 10 8 0 3.103076 0.079656 -0.007575 11 8 0 -2.736383 0.880863 0.292845 12 6 0 3.076036 0.259489 1.437084 13 1 0 2.278280 0.951018 1.690349 14 1 0 2.874865 -0.706042 1.888719 15 6 0 4.417905 0.791273 1.979621 16 1 0 4.665227 1.743558 1.531022 17 1 0 4.344630 0.920241 3.053577 18 1 0 5.207712 0.081371 1.759663 19 6 0 -4.084373 1.071637 0.814319 20 1 0 -4.074379 0.853800 1.878598 21 1 0 -4.412745 2.075716 0.668249 22 6 0 -5.063393 0.127810 0.092184 23 1 0 -4.910404 -0.897410 0.406695 24 1 0 -6.083328 0.417465 0.322832 25 1 0 -4.908288 0.192716 -0.978799 26 6 0 -2.073514 2.088276 -0.303083 27 1 0 -1.130599 2.170242 0.221706 28 1 0 -1.900985 1.827250 -1.337471 29 6 0 -2.700802 3.502529 -0.296268 30 1 0 -3.611905 3.539447 -0.883194 31 1 0 -2.915854 3.841047 0.711257 32 1 0 -1.970261 4.168984 -0.743084 33 6 0 3.147610 1.439209 -0.774321 34 1 0 4.179769 1.062098 -0.704910 35 1 0 2.800117 1.230812 -1.774441 36 6 0 3.524164 2.931591 -0.607775 37 1 0 4.601324 3.048016 -0.611334 38 1 0 3.099685 3.472655 -1.443619 39 1 0 3.137891 3.361949 0.312753 40 1 0 4.049980 -1.463378 -1.789373 41 1 0 3.759014 -2.996264 -0.963337 42 1 0 2.964455 -2.658544 -2.498326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4364681 0.1946663 0.1585968 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 928.6407526703 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8322 LenP2D= 22526. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.89D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.007875 -0.000401 -0.018667 Ang= 2.32 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.809958187 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0414 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8322 LenP2D= 22526. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.019266031 -0.008383250 -0.016849958 2 12 0.004226845 -0.006443601 -0.026125532 3 17 0.029179858 0.027862635 0.001775668 4 17 -0.019403580 -0.036900955 0.013900176 5 6 -0.016118480 0.007671911 -0.004830858 6 1 -0.003148053 0.015960244 -0.001045289 7 1 0.003776640 0.015665933 0.003534888 8 1 0.005986437 -0.024152364 0.011012876 9 6 -0.018774834 0.011253757 -0.004317453 10 8 -0.075066988 0.026099172 0.036091239 11 8 -0.004290818 0.019818387 0.026180221 12 6 0.012935356 -0.007276419 0.012612662 13 1 -0.006788122 0.003659693 0.001932102 14 1 -0.004075432 -0.000586340 -0.006390247 15 6 -0.005815930 0.008402473 -0.013008171 16 1 0.004759955 0.001832993 0.006036353 17 1 -0.003861706 -0.003450199 0.004327002 18 1 0.003240804 -0.005053546 -0.001899312 19 6 -0.006109474 -0.001863101 -0.026273593 20 1 -0.002747813 -0.004230078 0.005180270 21 1 0.005829073 0.008309933 0.013551932 22 6 0.003705335 -0.007180394 0.012233707 23 1 -0.001511612 -0.002051968 -0.005917727 24 1 -0.005112454 0.003962957 0.000594035 25 1 0.003521730 0.004142921 -0.003496994 26 6 0.006644441 0.001880934 0.002931076 27 1 0.003750233 -0.006863271 -0.002452043 28 1 0.004609246 -0.004348108 -0.004546368 29 6 -0.021687412 -0.011882382 -0.017508665 30 1 -0.000273140 0.006986488 -0.000562393 31 1 -0.002814818 0.000507112 0.007102169 32 1 0.005184374 -0.000960105 0.000740595 33 6 0.074918133 -0.069882363 -0.028447604 34 1 0.046916170 0.031016961 -0.004063144 35 1 -0.011886421 0.004172293 -0.007972277 36 6 -0.044873161 0.002682917 0.013006393 37 1 0.002726944 -0.002175738 0.001827282 38 1 0.000635480 0.006785077 -0.000053965 39 1 -0.000317100 0.004406643 0.009428712 40 1 0.006532901 -0.000843143 0.003324975 41 1 0.001807840 -0.007708712 -0.003388789 42 1 0.004523521 -0.000845396 -0.008173949 ------------------------------------------------------------------- Cartesian Forces: Max 0.075066988 RMS 0.017070882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040978582 RMS 0.009154776 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.19D-01 DEPred=-1.27D-01 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 8.4853D-01 1.8759D+00 Trust test= 9.43D-01 RLast= 6.25D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00769 Eigenvalues --- 0.00769 0.00770 0.01295 0.01295 0.01295 Eigenvalues --- 0.01295 0.01445 0.01492 0.01827 0.01827 Eigenvalues --- 0.02675 0.02809 0.03324 0.03346 0.03581 Eigenvalues --- 0.04386 0.04596 0.05237 0.05329 0.05370 Eigenvalues --- 0.05393 0.05511 0.05551 0.05569 0.05586 Eigenvalues --- 0.05615 0.05687 0.05705 0.05738 0.05803 Eigenvalues --- 0.05868 0.05895 0.05958 0.06990 0.09114 Eigenvalues --- 0.09452 0.11041 0.11060 0.11088 0.11249 Eigenvalues --- 0.11566 0.12317 0.12614 0.12800 0.12830 Eigenvalues --- 0.12979 0.13854 0.14218 0.14308 0.14629 Eigenvalues --- 0.14848 0.15832 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16602 Eigenvalues --- 0.17430 0.18212 0.18586 0.20173 0.20518 Eigenvalues --- 0.21493 0.21949 0.22658 0.22875 0.24945 Eigenvalues --- 0.28420 0.28513 0.28519 0.28545 0.34546 Eigenvalues --- 0.36660 0.37206 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 --- 0.37230 0.37230 0.37230 0.37230 0.37544 Eigenvalues --- 0.39496 0.39800 0.40989 0.43415 0.54285 RFO step: Lambda=-6.52692028D-02 EMin= 2.36805027D-03 Quartic linear search produced a step of 0.88759. Iteration 1 RMS(Cart)= 0.16040345 RMS(Int)= 0.02031727 Iteration 2 RMS(Cart)= 0.03905138 RMS(Int)= 0.00514524 Iteration 3 RMS(Cart)= 0.00292355 RMS(Int)= 0.00503188 Iteration 4 RMS(Cart)= 0.00004753 RMS(Int)= 0.00503185 Iteration 5 RMS(Cart)= 0.00000184 RMS(Int)= 0.00503185 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00503185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50240 0.01322 0.04181 0.06061 0.10312 4.60553 R2 4.49516 0.01108 0.03703 0.05109 0.08861 4.58377 R3 4.04833 0.00069 0.01498 -0.02158 -0.00660 4.04173 R4 3.90158 0.01546 0.05507 0.03014 0.08521 3.98679 R5 4.54555 0.02564 0.07113 0.07455 0.14517 4.69072 R6 4.54413 0.02440 0.06885 0.07047 0.13866 4.68279 R7 4.00845 -0.00381 -0.01058 -0.01876 -0.02934 3.97911 R8 3.85779 0.00975 0.03339 0.01293 0.04632 3.90411 R9 2.06824 0.00998 0.02599 0.00227 0.02826 2.09650 R10 2.06401 0.00891 0.02384 0.00083 0.02468 2.08869 R11 2.06239 0.00711 0.02275 -0.00471 0.01804 2.08042 R12 2.04795 0.00725 0.01496 0.00708 0.02204 2.06999 R13 2.05362 0.00752 0.01802 0.00376 0.02177 2.07539 R14 2.05311 0.00760 0.01781 0.00437 0.02218 2.07529 R15 2.75155 0.00319 0.02571 -0.02446 0.00125 2.75280 R16 2.95080 0.01667 0.13162 -0.12495 0.00667 2.95747 R17 2.75499 0.00204 0.00501 0.00148 0.00649 2.76148 R18 2.83608 -0.01561 -0.04763 -0.01464 -0.06227 2.77381 R19 2.05170 0.00691 0.01692 0.00296 0.01988 2.07158 R20 2.04989 0.00643 0.01586 0.00259 0.01845 2.06834 R21 2.91395 -0.00471 0.00125 -0.02493 -0.02368 2.89026 R22 2.04340 0.00741 0.01279 0.01072 0.02351 2.06692 R23 2.04875 0.00670 0.01531 0.00439 0.01970 2.06845 R24 2.04941 0.00611 0.01555 0.00175 0.01730 2.06671 R25 2.05298 0.00641 0.01551 0.00269 0.01819 2.07117 R26 2.01532 0.01580 0.06379 -0.02311 0.04068 2.05600 R27 2.90967 -0.00359 -0.00153 -0.01540 -0.01693 2.89274 R28 2.04702 0.00555 0.01342 0.00311 0.01654 2.06355 R29 2.05048 0.00646 0.01571 0.00266 0.01838 2.06885 R30 2.04865 0.00618 0.01448 0.00355 0.01802 2.06668 R31 2.04511 0.00565 0.01212 0.00546 0.01758 2.06269 R32 2.04218 0.00500 0.00959 0.00711 0.01670 2.05889 R33 2.92368 -0.01019 -0.01967 -0.02719 -0.04686 2.87681 R34 2.04925 0.00647 0.01442 0.00340 0.01782 2.06707 R35 2.04924 0.00687 0.01681 0.00208 0.01890 2.06814 R36 2.05059 0.00498 0.00853 0.00600 0.01452 2.06511 R37 2.08074 -0.00138 0.02740 -0.04329 -0.01590 2.06484 R38 2.03917 0.00437 0.00980 0.00318 0.01298 2.05215 R39 2.92556 0.00930 0.00983 0.03095 0.04078 2.96634 R40 2.04740 0.00385 0.01399 -0.00483 0.00915 2.05656 R41 2.04542 0.00653 0.01352 0.00628 0.01980 2.06522 R42 2.05432 0.00694 0.01833 0.00102 0.01934 2.07366 A1 1.33654 0.01453 0.03762 0.04129 0.07797 1.41452 A2 2.29407 -0.00766 -0.02045 -0.01856 -0.03807 2.25599 A3 1.96790 -0.01572 -0.03515 -0.04039 -0.07481 1.89309 A4 2.39123 -0.01060 -0.02914 -0.02892 -0.05746 2.33376 A5 2.08732 -0.01751 -0.04353 -0.04651 -0.08956 1.99776 A6 1.44417 0.02637 0.06522 0.06559 0.13235 1.57652 A7 1.32059 0.00994 0.02694 0.03512 0.06057 1.38116 A8 1.94794 0.00551 0.00607 0.03050 0.03358 1.98152 A9 1.53605 -0.00271 0.00424 -0.00054 0.00801 1.54407 A10 1.70856 0.01041 0.02283 0.06054 0.08147 1.79003 A11 2.34215 -0.00155 -0.00098 -0.02992 -0.03444 2.30771 A12 2.23122 -0.00940 -0.02293 -0.03416 -0.05856 2.17266 A13 1.81176 -0.01272 -0.03331 -0.04027 -0.07255 1.73921 A14 1.81420 -0.01181 -0.03132 -0.03656 -0.06741 1.74680 A15 1.93104 0.00780 0.01440 0.03401 0.05139 1.98243 A16 1.89717 -0.00196 -0.00921 -0.00582 -0.01641 1.88076 A17 2.35720 -0.03284 -0.07661 -0.11297 -0.18827 2.16893 A18 1.87895 -0.00701 -0.02227 -0.02991 -0.05188 1.82706 A19 1.66617 0.01586 0.04311 0.05613 0.10323 1.76940 A20 1.68426 0.02079 0.05502 0.06466 0.11745 1.80171 A21 1.91470 -0.00027 0.00224 -0.00659 -0.00436 1.91034 A22 1.92610 0.00443 0.01036 0.01547 0.02547 1.95158 A23 1.93581 0.00657 0.01671 0.02296 0.03925 1.97506 A24 1.89992 -0.00277 -0.00712 -0.01171 -0.01876 1.88115 A25 1.89697 -0.00292 -0.00879 -0.00600 -0.01487 1.88210 A26 1.88963 -0.00538 -0.01396 -0.01511 -0.02977 1.85986 A27 1.88783 0.00168 -0.01277 0.03767 0.02529 1.91313 A28 2.08297 -0.00680 -0.02206 -0.00722 -0.02971 2.05327 A29 1.96079 0.00647 0.04028 -0.01653 0.02397 1.98476 A30 2.03939 0.00086 0.03721 -0.01629 0.02091 2.06031 A31 2.20954 -0.00042 0.04510 -0.04120 0.00391 2.21345 A32 2.03213 -0.00039 -0.08200 0.05770 -0.02434 2.00779 A33 1.90049 0.00112 -0.00499 0.02435 0.01900 1.91949 A34 1.88241 -0.00445 -0.01848 -0.01460 -0.03297 1.84945 A35 1.95575 0.00189 0.02658 -0.02856 -0.00213 1.95363 A36 1.91085 -0.00133 -0.00100 -0.01341 -0.01451 1.89635 A37 1.91525 0.00103 0.00404 0.00960 0.01336 1.92861 A38 1.89849 0.00157 -0.00661 0.02204 0.01547 1.91396 A39 1.93562 0.00314 0.01581 -0.00247 0.01325 1.94887 A40 1.90789 0.00008 -0.00168 0.00231 0.00063 1.90852 A41 1.91415 0.00157 0.00251 0.00822 0.01064 1.92478 A42 1.89828 -0.00193 -0.00798 -0.00221 -0.01020 1.88808 A43 1.90261 -0.00169 -0.00493 -0.00231 -0.00742 1.89520 A44 1.90498 -0.00126 -0.00395 -0.00369 -0.00764 1.89735 A45 1.89196 -0.00348 -0.00994 -0.00746 -0.01824 1.87372 A46 1.93790 -0.00538 -0.03001 -0.00577 -0.03640 1.90149 A47 1.91765 0.00683 0.02870 -0.00058 0.02816 1.94581 A48 1.90265 -0.00039 0.00058 -0.01039 -0.01093 1.89172 A49 1.92026 0.00113 0.00193 0.01435 0.01636 1.93662 A50 1.89348 0.00128 0.00910 0.00999 0.01964 1.91312 A51 1.93283 0.00418 0.01333 0.00873 0.02195 1.95479 A52 1.91171 -0.00048 0.00057 -0.00486 -0.00429 1.90741 A53 1.91310 0.00139 0.00152 0.00787 0.00930 1.92240 A54 1.90042 -0.00164 -0.00609 -0.00063 -0.00674 1.89368 A55 1.90000 -0.00242 -0.00616 -0.00608 -0.01243 1.88757 A56 1.90551 -0.00113 -0.00336 -0.00526 -0.00860 1.89690 A57 1.82679 0.00717 0.03710 -0.00090 0.03897 1.86576 A58 1.82995 0.00757 0.03780 -0.00002 0.04052 1.87047 A59 2.15866 -0.03228 -0.15928 -0.02074 -0.17712 1.98155 A60 1.92127 -0.00661 -0.01737 -0.00644 -0.03013 1.89114 A61 1.85656 0.01200 0.05349 0.01178 0.06353 1.92009 A62 1.86475 0.01232 0.05266 0.01571 0.06665 1.93140 A63 1.94915 0.00350 0.00901 0.00628 0.01511 1.96426 A64 1.94964 0.00448 0.01437 0.00554 0.01977 1.96941 A65 1.86152 -0.00450 -0.02120 0.00918 -0.01187 1.84965 A66 1.90246 -0.00246 -0.01049 0.00371 -0.00717 1.89529 A67 1.89849 -0.00049 0.00521 -0.01367 -0.00835 1.89015 A68 1.90113 -0.00073 0.00281 -0.01215 -0.00916 1.89196 A69 1.26357 0.04098 0.23992 0.00944 0.27923 1.54279 A70 1.85227 0.00343 0.00299 0.01747 0.00117 1.85344 A71 2.48722 -0.02376 -0.02031 -0.11749 -0.15285 2.33437 A72 1.86936 -0.00850 -0.03402 -0.03705 -0.08499 1.78438 A73 1.66631 -0.02687 -0.15435 0.13361 0.02103 1.68734 A74 1.94357 0.02066 0.02205 0.10364 0.10415 2.04772 A75 1.92309 -0.00023 0.00694 -0.01134 -0.00481 1.91829 A76 1.87907 -0.00255 -0.02008 0.01222 -0.00768 1.87139 A77 1.96740 0.01070 0.03727 0.01847 0.05555 2.02295 A78 1.91096 0.00047 0.00018 0.00109 0.00125 1.91221 A79 1.88968 -0.00380 -0.01289 -0.00148 -0.01503 1.87465 A80 1.89300 -0.00479 -0.01191 -0.01939 -0.03097 1.86203 D1 -0.00971 -0.00329 -0.00578 -0.02265 -0.02951 -0.03921 D2 2.47587 -0.00880 -0.02314 -0.03405 -0.05797 2.41790 D3 -2.04782 0.00977 0.02609 0.01118 0.03787 -2.00995 D4 0.00972 0.00329 0.00579 0.02269 0.02962 0.03933 D5 -2.39691 0.00560 0.01401 0.02284 0.03877 -2.35814 D6 1.90807 -0.00623 -0.01192 0.00034 -0.01353 1.89454 D7 1.58020 -0.00013 0.00147 -0.00174 -0.00102 1.57917 D8 -2.60967 -0.00094 0.00054 -0.01070 -0.01114 -2.62081 D9 -0.51560 -0.00050 0.00044 -0.00458 -0.00476 -0.52036 D10 -2.61675 0.00117 0.00053 0.00948 0.01096 -2.60579 D11 -0.52342 0.00036 -0.00040 0.00052 0.00084 -0.52258 D12 1.57064 0.00080 -0.00050 0.00664 0.00722 1.57787 D13 -0.41051 -0.00083 -0.00575 -0.00185 -0.00769 -0.41820 D14 1.68281 -0.00164 -0.00667 -0.01081 -0.01781 1.66500 D15 -2.50630 -0.00120 -0.00677 -0.00469 -0.01143 -2.51773 D16 1.72466 0.00341 0.01697 0.00797 0.02718 1.75184 D17 -0.54519 -0.00159 -0.00914 0.00052 -0.00620 -0.55140 D18 0.20516 0.00120 0.00857 -0.00190 0.00424 0.20940 D19 -2.06469 -0.00380 -0.01754 -0.00935 -0.02915 -2.09384 D20 -2.25340 0.00357 0.01728 0.00864 0.02585 -2.22755 D21 1.75993 -0.00144 -0.00883 0.00119 -0.00753 1.75240 D22 0.00964 0.00325 0.00572 0.02246 0.02897 0.03861 D23 -1.61241 -0.01074 -0.02827 -0.05048 -0.07840 -1.69081 D24 2.39705 -0.00053 -0.00659 -0.02101 -0.02663 2.37041 D25 -0.00966 -0.00326 -0.00574 -0.02254 -0.02918 -0.03884 D26 1.91690 0.00066 -0.00411 -0.00254 -0.00189 1.91502 D27 -1.27735 -0.01099 -0.04293 -0.07742 -0.11977 -1.39712 D28 -2.60744 0.00990 0.02841 0.03733 0.06552 -2.54192 D29 -0.54773 0.00473 0.00420 0.01723 0.02137 -0.52636 D30 1.55635 0.00557 0.01068 0.00957 0.02216 1.57851 D31 2.32057 -0.00501 -0.00927 -0.02488 -0.03624 2.28432 D32 -1.90292 -0.01019 -0.03349 -0.04499 -0.08039 -1.98331 D33 0.20117 -0.00935 -0.02701 -0.05265 -0.07960 0.12156 D34 -0.77322 0.00528 0.02582 0.04320 0.06902 -0.70420 D35 1.28648 0.00010 0.00161 0.02310 0.02488 1.31136 D36 -2.89262 0.00095 0.00809 0.01543 0.02566 -2.86696 D37 2.82711 -0.00333 -0.01421 -0.01071 -0.02460 2.80251 D38 -0.24172 -0.00430 -0.01566 -0.01680 -0.03262 -0.27435 D39 -2.27437 0.00899 0.03049 0.05309 0.08185 -2.19252 D40 0.93998 0.00802 0.02904 0.04700 0.07383 1.01381 D41 0.80115 -0.00505 -0.01798 -0.03858 -0.05442 0.74673 D42 -2.26768 -0.00601 -0.01943 -0.04467 -0.06245 -2.33013 D43 -1.43312 0.00297 0.00970 0.00559 0.01499 -1.41813 D44 0.63900 -0.00052 -0.00512 -0.00518 -0.01062 0.62838 D45 2.72804 -0.00033 -0.00894 -0.00463 -0.01392 2.71412 D46 0.90265 0.00060 0.00251 0.01497 0.01782 0.92047 D47 2.97477 -0.00289 -0.01231 0.00419 -0.00779 2.96698 D48 -1.21937 -0.00270 -0.01613 0.00474 -0.01109 -1.23047 D49 -2.34813 0.01114 0.03892 0.13228 0.15156 -2.19658 D50 -0.54577 0.01024 0.04370 0.09014 0.13429 -0.41147 D51 2.61611 -0.01552 -0.05759 -0.19581 -0.23492 2.38119 D52 1.69834 0.00847 0.03699 0.09993 0.11775 1.81608 D53 -2.78248 0.00757 0.04177 0.05779 0.10048 -2.68200 D54 0.37940 -0.01819 -0.05952 -0.22816 -0.26873 0.11066 D55 1.13820 0.00160 0.00491 0.00043 0.00485 1.14304 D56 -3.05545 -0.00433 -0.01997 -0.02055 -0.03958 -3.09503 D57 -0.96076 -0.00171 -0.00843 -0.01215 -0.02066 -0.98142 D58 -2.06862 0.00245 0.01161 0.00201 0.01289 -2.05573 D59 0.02092 -0.00347 -0.01327 -0.01896 -0.03154 -0.01063 D60 2.11561 -0.00086 -0.00173 -0.01057 -0.01262 2.10299 D61 -1.01449 0.00124 -0.00101 0.00550 0.00435 -1.01014 D62 1.00808 0.00005 0.00857 -0.00208 0.00633 1.01441 D63 -3.13754 0.00085 0.00224 0.00475 0.00688 -3.13066 D64 2.19960 0.00023 -0.00734 0.00212 -0.00509 2.19451 D65 -2.06102 -0.00095 0.00224 -0.00546 -0.00311 -2.06413 D66 0.07655 -0.00015 -0.00409 0.00137 -0.00256 0.07399 D67 1.03628 0.00296 0.01186 0.01700 0.02902 1.06529 D68 3.12917 0.00258 0.01075 0.01420 0.02506 -3.12895 D69 -1.06607 0.00204 0.00642 0.01609 0.02257 -1.04350 D70 -1.07725 -0.00042 -0.00169 -0.00152 -0.00323 -1.08048 D71 1.01564 -0.00080 -0.00280 -0.00432 -0.00718 1.00846 D72 3.10359 -0.00134 -0.00713 -0.00243 -0.00967 3.09392 D73 3.11588 -0.00037 0.00112 -0.00430 -0.00319 3.11269 D74 -1.07441 -0.00075 0.00001 -0.00710 -0.00714 -1.08155 D75 1.01354 -0.00130 -0.00432 -0.00521 -0.00963 1.00391 D76 1.25759 0.00023 0.00472 -0.00803 -0.00329 1.25430 D77 -2.92933 0.00053 0.00588 -0.00645 -0.00058 -2.92991 D78 -0.83905 -0.00030 0.00305 -0.01107 -0.00809 -0.84715 D79 -0.82413 -0.00042 -0.00172 -0.00737 -0.00918 -0.83330 D80 1.27214 -0.00013 -0.00056 -0.00578 -0.00647 1.26567 D81 -2.92077 -0.00095 -0.00339 -0.01040 -0.01398 -2.93475 D82 -2.90412 -0.00137 -0.00896 -0.00919 -0.01795 -2.92207 D83 -0.80785 -0.00108 -0.00780 -0.00760 -0.01524 -0.82309 D84 1.28243 -0.00190 -0.01064 -0.01222 -0.02275 1.25967 D85 -1.12467 -0.00133 0.00066 -0.00675 -0.00622 -1.13089 D86 1.01108 0.00125 0.00372 0.00661 0.01047 1.02155 D87 3.08653 0.00009 0.00228 0.00066 0.00291 3.08945 D88 3.04908 0.00103 0.01238 -0.00134 0.01333 3.06241 D89 -1.09835 0.00361 0.01544 0.01202 0.03002 -1.06833 D90 0.97710 0.00245 0.01400 0.00607 0.02246 0.99957 D91 0.99710 -0.00331 -0.01395 -0.00743 -0.02391 0.97318 D92 3.13285 -0.00072 -0.01089 0.00593 -0.00722 3.12563 D93 -1.07488 -0.00189 -0.01233 -0.00002 -0.01478 -1.08966 D94 1.30467 0.02403 0.11185 0.17591 0.28771 1.59238 D95 -2.89549 0.02293 0.10398 0.17809 0.28195 -2.61354 D96 -0.80841 0.02177 0.09896 0.17327 0.27176 -0.53665 D97 0.11745 -0.01880 -0.09893 -0.07242 -0.16898 -0.05153 D98 2.20048 -0.01990 -0.10680 -0.07025 -0.17474 2.02574 D99 -1.99563 -0.02107 -0.11182 -0.07506 -0.18492 -2.18056 D100 -1.81600 -0.00239 0.00839 -0.11831 -0.11175 -1.92776 D101 0.26703 -0.00349 0.00052 -0.11613 -0.11752 0.14951 D102 2.35410 -0.00466 -0.00450 -0.12095 -0.12770 2.22640 Item Value Threshold Converged? Maximum Force 0.040979 0.000450 NO RMS Force 0.009155 0.000300 NO Maximum Displacement 0.794449 0.001800 NO RMS Displacement 0.180215 0.001200 NO Predicted change in Energy=-8.278399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.326302 -2.464288 -0.155253 2 12 0 -3.314946 -0.187369 -0.042143 3 17 0 -0.836109 -0.081379 -0.116672 4 17 0 -2.742535 -2.597787 0.011087 5 6 0 -4.222718 0.026164 -1.930035 6 1 0 -5.192792 0.563508 -1.897900 7 1 0 -3.567919 0.666838 -2.548447 8 1 0 -4.461333 -0.812898 -2.601633 9 6 0 1.136358 -3.516997 -1.307144 10 8 0 0.700242 -2.956867 1.620831 11 8 0 -3.278730 1.280612 1.411110 12 6 0 -0.224077 -3.568025 2.566427 13 1 0 -0.796067 -2.790873 3.086606 14 1 0 -0.914920 -4.168805 1.966618 15 6 0 0.498158 -4.465467 3.572523 16 1 0 1.219719 -3.901962 4.170965 17 1 0 -0.234813 -4.911513 4.252154 18 1 0 1.028187 -5.268259 3.052257 19 6 0 -4.503202 2.041660 1.649654 20 1 0 -5.249519 1.344182 2.046879 21 1 0 -4.306336 2.800161 2.404401 22 6 0 -5.006315 2.710540 0.367959 23 1 0 -5.422422 1.986179 -0.335310 24 1 0 -5.785840 3.436437 0.620900 25 1 0 -4.186320 3.236060 -0.129518 26 6 0 -2.117546 1.708657 2.200401 27 1 0 -1.745289 0.825055 2.722039 28 1 0 -1.354146 2.038562 1.496535 29 6 0 -2.436071 2.809596 3.202401 30 1 0 -2.737896 3.742842 2.718201 31 1 0 -3.212044 2.521027 3.918175 32 1 0 -1.509883 2.992573 3.752792 33 6 0 1.618119 -1.860421 2.256923 34 1 0 2.439308 -2.581008 2.238773 35 1 0 1.886736 -1.184949 1.450158 36 6 0 1.849595 -1.356849 3.725546 37 1 0 2.662661 -1.915527 4.185072 38 1 0 2.119795 -0.299571 3.666290 39 1 0 0.984480 -1.423803 4.397290 40 1 0 2.075365 -3.568175 -0.745426 41 1 0 0.820188 -4.545648 -1.526390 42 1 0 1.348381 -3.041810 -2.274240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.758876 0.000000 3 Cl 2.437140 2.482221 0.000000 4 Cl 2.425628 2.478024 3.159603 0.000000 5 C 4.953206 2.105655 3.843041 3.583855 0.000000 6 H 5.990583 2.744805 4.750719 4.431905 1.109421 7 H 5.102882 2.659930 3.733114 4.229687 1.105286 8 H 5.080388 2.873409 4.455603 3.600889 1.100912 9 C 2.138791 5.700944 4.136584 4.198630 6.454586 10 O 2.109716 5.153381 3.694283 3.817450 6.763332 11 O 5.019422 2.065968 3.186775 4.158070 3.691613 12 C 2.938746 5.271333 4.441881 3.716686 7.008958 13 H 3.291957 4.786654 4.195707 3.644837 6.696590 14 H 2.784634 5.064295 4.588395 3.103607 6.612352 15 C 4.310541 6.775522 5.883083 5.164702 8.528750 16 H 4.813861 7.218842 6.099765 5.891088 9.070419 17 H 5.042074 7.088423 6.540520 5.443220 8.860220 18 H 4.470460 7.365701 6.357786 5.531589 8.968063 19 C 6.403729 3.040181 4.590727 5.225832 4.117654 20 H 6.602416 3.232991 5.117750 5.095933 4.313623 21 H 7.078625 3.986699 5.167355 6.108295 5.146785 22 C 6.996793 3.380353 5.041854 5.781902 3.619486 23 H 6.768272 3.041662 5.035560 5.321140 2.797159 24 H 8.076355 4.435866 6.117096 6.785678 4.536583 25 H 6.884356 3.533665 4.714814 6.011493 3.680573 26 C 5.115773 3.171386 3.196113 4.871259 4.931839 27 H 4.594792 3.336095 3.115527 4.478795 5.330823 28 H 4.905152 3.341711 2.713843 5.062599 4.901003 29 C 6.598395 4.503475 4.683360 6.286350 6.105858 30 H 7.252653 4.837255 5.126203 6.894350 6.133880 31 H 7.055046 4.798970 5.357011 6.456626 6.437962 32 H 6.815498 5.269897 4.987575 6.838999 6.960860 33 C 3.156584 5.693851 3.849959 4.960120 7.430020 34 H 3.659725 6.636530 4.746012 5.640422 8.280030 35 H 3.018541 5.502692 3.329671 5.049473 7.086460 36 C 4.584926 6.498896 4.858238 6.035295 8.412568 37 H 5.298440 7.522477 5.840419 6.863219 9.411331 38 H 5.027284 6.580385 4.805807 6.502657 8.464775 39 H 4.850403 6.302571 5.049010 5.874322 8.321800 40 H 2.708298 6.401555 4.585822 4.972537 7.347681 41 H 2.743450 6.188451 4.965916 4.341773 6.818746 42 H 2.761920 5.905651 4.265121 4.706960 6.369308 6 7 8 9 10 6 H 0.000000 7 H 1.753311 0.000000 8 H 1.710195 1.729346 0.000000 9 C 7.553652 6.416816 6.349961 0.000000 10 O 7.713777 6.980782 7.004832 3.012803 0.000000 11 O 3.889398 4.017268 4.677975 7.063920 5.816565 12 C 7.854166 7.434869 7.228687 4.105842 1.456719 13 H 7.445023 7.168874 7.050009 4.854540 2.101187 14 H 7.458518 7.127950 6.686410 3.917922 2.048685 15 C 9.359650 8.963248 8.721125 5.011790 2.475038 16 H 9.894031 9.431114 9.364014 5.492252 2.768799 17 H 9.611482 9.406156 9.035293 5.893265 3.408640 18 H 9.859723 9.365759 9.052709 4.699255 2.738441 19 C 3.904562 4.515412 5.120908 8.452572 7.215396 20 H 4.021685 4.940000 5.184872 8.698273 7.353924 21 H 4.929322 5.443072 6.175646 9.127156 7.669627 22 C 3.127081 3.840719 4.640054 8.906213 8.139655 23 H 2.125655 3.174558 3.727566 8.616670 8.108465 24 H 3.866494 4.757584 5.495078 9.999221 9.162066 25 H 3.358972 3.582532 4.751952 8.678795 8.080504 26 C 5.250198 5.073513 5.908563 7.085071 5.481144 27 H 5.770400 5.578981 6.196876 6.587232 4.636401 28 H 5.332277 4.810852 5.880512 6.702795 5.402802 29 C 6.217515 6.240573 7.135192 8.551259 6.752031 30 H 6.119074 6.155349 7.212880 9.160705 7.609935 31 H 6.448408 6.736606 7.428572 9.092320 7.112741 32 H 7.168995 7.024967 7.973167 8.659102 6.695203 33 C 8.338255 7.508236 7.852555 3.959660 1.565025 34 H 9.233038 8.339829 8.612467 3.891951 1.883473 35 H 8.024108 7.012219 7.540120 3.688390 2.139296 36 C 9.214452 8.532746 8.953038 5.522944 2.882861 37 H 10.239937 9.530426 9.900831 5.921042 3.392758 38 H 9.229249 8.479799 9.102835 6.004500 3.641462 39 H 9.040880 8.563783 8.889039 6.078247 3.184305 40 H 8.439497 7.282367 7.332495 1.095390 2.804253 41 H 7.899204 6.889855 6.556221 1.098251 3.527551 42 H 7.478429 6.164355 6.231213 1.098194 3.949542 11 12 13 14 15 11 O 0.000000 12 C 5.845935 0.000000 13 H 5.054493 1.096232 0.000000 14 H 5.965932 1.094519 1.779662 0.000000 15 C 7.207914 1.529462 2.171497 2.159567 0.000000 16 H 7.396751 2.184171 2.544356 3.080103 1.093765 17 H 7.461862 2.155632 2.484074 2.497565 1.094578 18 H 8.008159 2.166792 3.076771 2.482554 1.093655 19 C 1.461311 7.114771 6.257880 7.179563 8.429338 20 H 2.071776 7.046615 6.165464 7.013432 8.313568 21 H 2.086057 7.566036 6.636796 7.762722 8.788460 22 C 2.473339 8.192890 7.441961 8.162146 9.594975 23 H 2.853633 8.141993 7.478830 7.968706 9.588961 24 H 3.399649 9.153184 8.352061 9.131075 10.518593 25 H 2.649722 8.322443 7.626348 8.362289 9.744894 26 C 1.467839 5.618058 4.772571 6.003793 6.844300 27 H 2.068214 4.651609 3.756178 5.118478 5.809132 28 H 2.070219 5.818552 5.114999 6.240617 7.074118 29 C 2.501317 6.780224 5.836804 7.248390 7.853232 30 H 2.839641 7.732471 6.826116 8.153667 8.864438 31 H 2.797936 6.916048 5.894466 7.337520 7.918091 32 H 3.397514 6.789861 5.865286 7.404710 7.725742 33 C 5.878828 2.530887 2.717058 3.439360 3.125920 34 H 6.949323 2.859227 3.351196 3.721023 3.016312 35 H 5.723858 3.373520 3.529076 4.125457 4.146610 36 C 6.213898 3.245454 3.076393 4.317808 3.393126 37 H 7.294539 3.699192 3.733049 4.774713 3.400366 38 H 6.060271 4.169679 3.878771 5.202821 4.471374 39 H 5.865671 3.067631 2.599446 4.129276 3.188804 40 H 7.538416 4.031848 4.851163 4.081389 4.683737 41 H 7.705540 4.335595 5.193385 3.918382 5.109701 42 H 7.326343 5.116794 5.779299 4.937360 6.077361 16 17 18 19 20 16 H 0.000000 17 H 1.772413 0.000000 18 H 1.776220 1.778254 0.000000 19 C 8.627601 8.563806 9.273536 0.000000 20 H 8.595628 8.315301 9.173045 1.096016 0.000000 21 H 8.864339 8.914113 9.694135 1.087991 1.771240 22 C 9.846398 9.795402 10.357698 1.530773 2.178269 23 H 9.954635 9.774163 10.281674 2.188178 2.473232 24 H 10.748624 10.662465 11.318753 2.156130 2.588163 25 H 9.933316 10.059642 10.470826 2.166208 3.073483 26 C 6.819055 7.181993 7.700561 2.470945 3.156844 27 H 5.765012 6.126256 6.702961 3.199410 3.606239 28 H 7.004797 7.559754 7.841263 3.152779 3.994869 29 C 7.703761 8.097101 8.790641 2.696995 3.376116 30 H 8.730193 9.138725 9.772150 2.674344 3.537300 31 H 7.807638 8.013619 8.910799 2.653878 3.006329 32 H 7.426992 8.021829 8.670288 3.779866 4.428567 33 C 2.826689 4.089433 3.548793 7.284613 7.581428 34 H 2.639258 4.078710 3.142346 8.361493 8.634929 35 H 3.902546 5.122443 4.469591 7.161153 7.594650 36 C 2.659463 4.154239 4.053042 7.497815 7.778876 37 H 2.455241 4.168428 3.898152 8.569555 8.820440 38 H 3.747273 5.211278 5.124110 7.308370 7.722124 39 H 2.499567 3.697548 4.073188 7.047950 7.214494 40 H 5.001444 5.667211 4.290601 8.971299 9.251062 41 H 5.747505 5.885444 4.639983 9.045351 9.181487 42 H 6.503621 6.971091 5.781969 8.687902 9.024483 21 22 23 24 25 21 H 0.000000 22 C 2.155249 0.000000 23 H 3.068262 1.091985 0.000000 24 H 2.403051 1.094789 1.774727 0.000000 25 H 2.573938 1.093639 1.769887 1.778128 0.000000 26 C 2.454343 3.564632 4.174812 4.351601 3.470059 27 H 3.249754 4.441963 4.921067 5.249776 4.461272 28 H 3.181145 3.881183 4.461981 4.728711 3.478399 29 C 2.033417 3.827535 4.702309 4.275281 3.787734 30 H 1.856642 3.425640 4.429049 3.712481 3.234851 31 H 1.888624 3.982381 4.823273 4.281872 4.224252 32 H 3.110519 4.874594 5.747466 5.318794 4.721751 33 C 7.539360 8.267104 8.431205 9.249426 8.084599 34 H 8.630650 9.324040 9.449439 10.318925 9.129404 35 H 7.426024 7.991254 8.165031 8.995182 7.676113 36 C 7.544643 8.649887 8.974888 9.534898 8.508149 37 H 8.600897 9.735710 10.051156 10.617156 9.594951 38 H 7.245403 8.409590 8.838693 9.259115 8.165533 39 H 7.057352 8.319731 8.664518 9.149879 8.303222 40 H 9.550038 9.529537 9.340013 10.617437 9.267451 41 H 9.782295 9.496787 9.113376 10.581311 9.357957 42 H 9.380520 8.969555 8.653549 10.062138 8.639699 26 27 28 29 30 26 C 0.000000 27 H 1.091528 0.000000 28 H 1.089516 1.768460 0.000000 29 C 1.522343 2.155535 2.162183 0.000000 30 H 2.188803 3.082006 2.512330 1.093844 0.000000 31 H 2.192855 2.541344 3.090129 1.094412 1.776960 32 H 2.104189 2.411638 2.454605 1.092810 1.772371 33 C 5.166886 4.329045 4.961312 6.256153 7.112257 34 H 6.258403 5.417164 6.023423 7.331883 8.186841 35 H 4.997008 4.341590 4.571268 6.141125 6.875920 36 C 5.240382 4.323300 5.173129 5.999990 6.933013 37 H 6.318545 5.392707 6.244821 7.020649 7.958321 38 H 4.912928 4.134642 4.716245 5.535163 6.390394 39 H 4.925565 3.913499 5.086406 5.572217 6.585564 40 H 7.355498 6.776517 6.944309 8.752963 9.413563 41 H 7.850833 7.312679 7.564233 9.330826 9.968730 42 H 7.389317 7.034646 6.879868 8.863106 9.362352 31 32 33 34 35 31 H 0.000000 32 H 1.773994 0.000000 33 C 6.729585 5.964359 0.000000 34 H 7.796725 6.996654 1.092669 0.000000 35 H 6.769262 5.855838 1.085950 1.695945 0.000000 36 C 6.379280 5.495845 1.569719 2.014154 2.282174 37 H 7.366573 6.456504 2.193596 2.069017 2.935227 38 H 6.037194 4.901047 2.162001 2.710137 2.397802 39 H 5.779450 5.112886 2.274489 2.848656 3.091392 40 H 9.315805 8.725330 3.484192 3.164237 3.245910 41 H 9.789794 9.493354 4.707504 4.545086 4.614288 42 H 9.491503 8.994919 4.690403 4.665806 4.196296 36 37 38 39 40 36 C 0.000000 37 H 1.088284 0.000000 38 H 1.092866 1.781895 0.000000 39 H 1.097335 1.761567 1.757042 0.000000 40 H 4.993047 5.233161 5.490809 5.677665 0.000000 41 H 6.229843 6.552331 6.832428 6.697976 1.772237 42 H 6.252019 6.687194 6.588236 6.874568 1.772805 41 42 41 H 0.000000 42 H 1.760623 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.771857 -1.369396 -0.482556 2 12 0 -1.884854 -1.072577 0.335682 3 17 0 -0.262719 -0.413082 -1.423627 4 17 0 0.226165 -1.945812 1.295716 5 6 0 -2.945553 -2.834441 -0.116573 6 1 0 -3.990186 -2.831934 0.256991 7 1 0 -3.041292 -2.897538 -1.215896 8 1 0 -2.616205 -3.846178 0.166139 9 6 0 3.353014 -2.422073 -1.465531 10 8 0 3.095403 0.205111 -0.013456 11 8 0 -2.682016 0.830808 0.236274 12 6 0 3.033629 0.486842 1.414425 13 1 0 2.166726 1.120891 1.633934 14 1 0 2.893187 -0.480738 1.906396 15 6 0 4.318700 1.141402 1.923737 16 1 0 4.506529 2.099573 1.430837 17 1 0 4.231808 1.322156 2.999786 18 1 0 5.174843 0.484409 1.746369 19 6 0 -4.029529 1.039678 0.761642 20 1 0 -3.989841 0.863919 1.842746 21 1 0 -4.318054 2.075008 0.592613 22 6 0 -5.042986 0.107981 0.092232 23 1 0 -4.922029 -0.928007 0.415544 24 1 0 -6.056755 0.434756 0.345324 25 1 0 -4.925075 0.141687 -0.994509 26 6 0 -2.066497 2.011150 -0.382176 27 1 0 -1.105248 2.163427 0.112035 28 1 0 -1.879954 1.766248 -1.427293 29 6 0 -2.915805 3.269450 -0.268658 30 1 0 -3.858073 3.190426 -0.818550 31 1 0 -3.138522 3.539505 0.768263 32 1 0 -2.324445 4.072782 -0.714960 33 6 0 3.046447 1.486509 -0.910632 34 1 0 4.120449 1.373639 -1.077079 35 1 0 2.631575 1.173058 -1.864004 36 6 0 3.069743 3.026254 -0.606231 37 1 0 4.095167 3.390616 -0.616648 38 1 0 2.497667 3.520776 -1.395239 39 1 0 2.621890 3.333274 0.347347 40 1 0 4.120879 -1.709985 -1.786768 41 1 0 3.831265 -3.153811 -0.800706 42 1 0 3.017006 -2.976944 -2.351672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4242618 0.1981333 0.1613134 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 930.4892448109 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8347 LenP2D= 22607. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 6.02D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999590 0.022160 -0.001795 -0.018038 Ang= 3.28 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.898312744 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0424 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8347 LenP2D= 22607. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.014998214 -0.006800975 -0.012050064 2 12 0.008705692 -0.005912742 -0.018883864 3 17 0.013832885 0.012089222 0.001928859 4 17 -0.009765447 -0.015286449 0.011863162 5 6 -0.015538703 0.011936946 -0.005479890 6 1 0.003464634 0.001708158 -0.001576022 7 1 -0.000450722 0.001565937 0.003053099 8 1 0.005709080 -0.006010542 0.009233254 9 6 -0.011248847 0.006433410 -0.003366976 10 8 -0.028220168 0.038100926 0.035909930 11 8 -0.009707633 0.005884180 0.008042460 12 6 0.008213804 -0.003281870 0.005307726 13 1 -0.001581136 0.000151195 -0.001532583 14 1 -0.000560134 0.001849141 -0.000602310 15 6 -0.001139077 0.001209935 -0.003601849 16 1 -0.000815312 -0.001461473 0.000473577 17 1 0.000346509 -0.000704164 0.000322946 18 1 0.000104757 -0.000126091 0.000515538 19 6 -0.010087277 -0.000439358 -0.010701239 20 1 0.000017927 -0.000054060 0.000920823 21 1 -0.006943649 -0.005749923 -0.005401310 22 6 0.001717650 -0.002867442 0.002648165 23 1 0.001071716 0.000941402 -0.000442617 24 1 -0.000400261 -0.000052916 0.000101782 25 1 -0.000544066 0.001366837 0.000012530 26 6 -0.001943000 0.003656477 0.002095745 27 1 0.000298907 -0.001066422 -0.000772388 28 1 0.000465222 -0.001086213 -0.000399576 29 6 0.009260537 -0.001667902 0.002789763 30 1 0.004167633 0.000999986 0.001777230 31 1 0.004090395 0.000020427 0.002386206 32 1 0.000606780 0.002279802 0.001992550 33 6 0.053323265 -0.061611523 -0.010630300 34 1 0.013292407 0.011167143 -0.007616007 35 1 -0.016365124 0.009514657 0.001207232 36 6 -0.034531203 0.005901563 -0.007245553 37 1 0.000482931 -0.000415187 -0.000041727 38 1 0.000702777 0.000126656 0.000798231 39 1 -0.000200234 0.001203951 -0.002247605 40 1 0.001657289 -0.000855613 -0.000178271 41 1 0.001928282 -0.000953934 -0.000167428 42 1 0.001582704 -0.001703151 -0.000443225 ------------------------------------------------------------------- Cartesian Forces: Max 0.061611523 RMS 0.011139805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.046184873 RMS 0.007502660 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.84D-02 DEPred=-8.28D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0890D+00 Trust test= 1.07D+00 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00769 Eigenvalues --- 0.00769 0.00773 0.01285 0.01295 0.01295 Eigenvalues --- 0.01297 0.01491 0.01671 0.01827 0.01827 Eigenvalues --- 0.02713 0.02828 0.03928 0.04191 0.04251 Eigenvalues --- 0.04324 0.04397 0.05022 0.05127 0.05347 Eigenvalues --- 0.05403 0.05406 0.05428 0.05437 0.05539 Eigenvalues --- 0.05565 0.05652 0.05656 0.05798 0.05825 Eigenvalues --- 0.05846 0.05858 0.05904 0.07643 0.09369 Eigenvalues --- 0.09517 0.09735 0.10522 0.11064 0.11143 Eigenvalues --- 0.11677 0.11945 0.12463 0.12803 0.12837 Eigenvalues --- 0.12981 0.12985 0.13730 0.14345 0.14366 Eigenvalues --- 0.14469 0.15421 0.15785 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16058 0.16244 Eigenvalues --- 0.16982 0.17588 0.18302 0.19726 0.20444 Eigenvalues --- 0.21723 0.21956 0.22571 0.24242 0.24945 Eigenvalues --- 0.28484 0.28518 0.28543 0.28918 0.35930 Eigenvalues --- 0.37099 0.37206 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 --- 0.37230 0.37230 0.37230 0.37375 0.37525 Eigenvalues --- 0.39550 0.40723 0.41011 0.53359 0.58155 RFO step: Lambda=-5.74479645D-02 EMin= 2.36729050D-03 Quartic linear search produced a step of 0.46461. Iteration 1 RMS(Cart)= 0.17660457 RMS(Int)= 0.01860222 Iteration 2 RMS(Cart)= 0.03743466 RMS(Int)= 0.00690958 Iteration 3 RMS(Cart)= 0.00279387 RMS(Int)= 0.00682653 Iteration 4 RMS(Cart)= 0.00006418 RMS(Int)= 0.00682650 Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00682650 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00682650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60553 0.00561 0.04791 0.02381 0.07277 4.67830 R2 4.58377 0.00445 0.04117 0.02004 0.06197 4.64574 R3 4.04173 -0.00337 -0.00307 -0.02268 -0.02575 4.01598 R4 3.98679 0.00550 0.03959 0.01482 0.05441 4.04120 R5 4.69072 0.01207 0.06745 0.04332 0.10996 4.80068 R6 4.68279 0.00990 0.06442 0.02780 0.09127 4.77405 R7 3.97911 -0.00083 -0.01363 0.00312 -0.01051 3.96860 R8 3.90411 0.00499 0.02152 0.03948 0.06100 3.96512 R9 2.09650 -0.00224 0.01313 -0.01270 0.00043 2.09694 R10 2.08869 -0.00108 0.01147 -0.00824 0.00322 2.09191 R11 2.08042 -0.00229 0.00838 -0.01061 -0.00223 2.07819 R12 2.06999 0.00136 0.01024 -0.00039 0.00985 2.07983 R13 2.07539 0.00038 0.01012 -0.00339 0.00673 2.08212 R14 2.07529 -0.00005 0.01030 -0.00453 0.00578 2.08106 R15 2.75280 -0.00134 0.00058 -0.00696 -0.00638 2.74642 R16 2.95747 -0.02458 0.00310 -0.07776 -0.07466 2.88281 R17 2.76148 0.00704 0.00301 0.00415 0.00716 2.76864 R18 2.77381 0.01966 -0.02893 0.05014 0.02121 2.79502 R19 2.07158 0.00021 0.00924 -0.00355 0.00569 2.07727 R20 2.06834 -0.00033 0.00857 -0.00476 0.00382 2.07216 R21 2.89026 -0.00157 -0.01100 -0.00280 -0.01380 2.87646 R22 2.06692 -0.00103 0.01092 -0.00654 0.00438 2.07130 R23 2.06845 0.00025 0.00915 -0.00319 0.00597 2.07442 R24 2.06671 -0.00010 0.00804 -0.00396 0.00408 2.07079 R25 2.07117 0.00035 0.00845 -0.00326 0.00519 2.07636 R26 2.05600 -0.00901 0.01890 -0.01465 0.00425 2.06025 R27 2.89274 -0.00283 -0.00786 -0.00766 -0.01552 2.87722 R28 2.06355 -0.00075 0.00768 -0.00658 0.00110 2.06466 R29 2.06885 0.00028 0.00854 -0.00293 0.00561 2.07446 R30 2.06668 0.00024 0.00837 -0.00326 0.00512 2.07179 R31 2.06269 0.00059 0.00817 -0.00321 0.00495 2.06764 R32 2.05889 0.00026 0.00776 -0.00509 0.00267 2.06156 R33 2.87681 0.00327 -0.02177 0.01526 -0.00651 2.87030 R34 2.06707 -0.00108 0.00828 -0.00481 0.00347 2.07054 R35 2.06814 -0.00136 0.00878 -0.00572 0.00306 2.07120 R36 2.06511 0.00191 0.00675 0.00125 0.00800 2.07311 R37 2.06484 0.00275 -0.00739 0.00218 -0.00520 2.05964 R38 2.05215 0.00098 0.00603 0.00010 0.00612 2.05827 R39 2.96634 -0.01096 0.01895 -0.04385 -0.02490 2.94144 R40 2.05656 0.00056 0.00425 -0.00127 0.00298 2.05954 R41 2.06522 0.00026 0.00920 -0.00296 0.00624 2.07146 R42 2.07366 -0.00130 0.00899 -0.00772 0.00126 2.07493 A1 1.41452 0.00646 0.03623 0.01781 0.05347 1.46798 A2 2.25599 -0.00301 -0.01769 -0.00657 -0.02357 2.23242 A3 1.89309 -0.00891 -0.03476 -0.02447 -0.05888 1.83421 A4 2.33376 -0.00469 -0.02670 -0.01411 -0.04019 2.29358 A5 1.99776 -0.01030 -0.04161 -0.03392 -0.07506 1.92271 A6 1.57652 0.01487 0.06149 0.04462 0.10732 1.68384 A7 1.38116 0.00418 0.02814 0.01257 0.04007 1.42123 A8 1.98152 0.00371 0.01560 0.00582 0.01842 1.99994 A9 1.54407 -0.00103 0.00372 0.03370 0.04356 1.58762 A10 1.79003 0.00787 0.03785 0.03024 0.06508 1.85512 A11 2.30771 -0.00496 -0.01600 -0.03017 -0.05095 2.25676 A12 2.17266 -0.00413 -0.02721 -0.01163 -0.04203 2.13063 A13 1.73921 -0.00583 -0.03371 -0.01818 -0.05168 1.68754 A14 1.74680 -0.00504 -0.03132 -0.01339 -0.04509 1.70171 A15 1.98243 0.00611 0.02388 0.02799 0.05419 2.03663 A16 1.88076 -0.00015 -0.00763 0.00067 -0.00877 1.87199 A17 2.16893 -0.01674 -0.08747 -0.05802 -0.14494 2.02399 A18 1.82706 -0.00216 -0.02411 0.00027 -0.02359 1.80347 A19 1.76940 0.00678 0.04796 0.01840 0.06978 1.83917 A20 1.80171 0.00801 0.05457 0.01741 0.06859 1.87030 A21 1.91034 0.00065 -0.00203 0.00271 0.00069 1.91103 A22 1.95158 0.00179 0.01184 0.00535 0.01688 1.96846 A23 1.97506 0.00286 0.01823 0.00937 0.02725 2.00230 A24 1.88115 -0.00186 -0.00872 -0.00848 -0.01713 1.86402 A25 1.88210 -0.00181 -0.00691 -0.00666 -0.01362 1.86848 A26 1.85986 -0.00202 -0.01383 -0.00368 -0.01809 1.84177 A27 1.91313 0.00377 0.01175 0.02034 0.03237 1.94550 A28 2.05327 -0.00615 -0.01380 -0.01933 -0.03400 2.01926 A29 1.98476 0.00369 0.01114 0.01346 0.02493 2.00969 A30 2.06031 -0.02092 0.00972 -0.05074 -0.04109 2.01922 A31 2.21345 -0.02524 0.00182 -0.05329 -0.05155 2.16190 A32 2.00779 0.04618 -0.01131 0.10482 0.09349 2.10128 A33 1.91949 -0.00100 0.00883 -0.00281 0.00566 1.92515 A34 1.84945 -0.00195 -0.01532 -0.00806 -0.02333 1.82611 A35 1.95363 0.00249 -0.00099 0.00919 0.00800 1.96162 A36 1.89635 -0.00082 -0.00674 -0.00800 -0.01477 1.88158 A37 1.92861 0.00154 0.00621 0.01315 0.01910 1.94771 A38 1.91396 -0.00051 0.00719 -0.00497 0.00220 1.91616 A39 1.94887 0.00161 0.00616 0.00555 0.01164 1.96051 A40 1.90852 0.00059 0.00029 0.00300 0.00328 1.91180 A41 1.92478 0.00033 0.00494 0.00011 0.00499 1.92977 A42 1.88808 -0.00113 -0.00474 -0.00377 -0.00852 1.87955 A43 1.89520 -0.00077 -0.00345 -0.00161 -0.00515 1.89004 A44 1.89735 -0.00072 -0.00355 -0.00361 -0.00716 1.89019 A45 1.87372 -0.00140 -0.00847 -0.00681 -0.01572 1.85800 A46 1.90149 0.00512 -0.01691 0.01382 -0.00333 1.89816 A47 1.94581 -0.00187 0.01308 0.00078 0.01382 1.95963 A48 1.89172 -0.00143 -0.00508 -0.00750 -0.01302 1.87871 A49 1.93662 0.00201 0.00760 0.01070 0.01837 1.95500 A50 1.91312 -0.00231 0.00913 -0.01093 -0.00165 1.91147 A51 1.95479 0.00111 0.01020 0.00408 0.01421 1.96900 A52 1.90741 -0.00052 -0.00199 -0.00361 -0.00558 1.90183 A53 1.92240 0.00081 0.00432 0.00208 0.00633 1.92873 A54 1.89368 -0.00014 -0.00313 0.00058 -0.00254 1.89113 A55 1.88757 -0.00074 -0.00577 -0.00026 -0.00619 1.88139 A56 1.89690 -0.00058 -0.00400 -0.00305 -0.00703 1.88988 A57 1.86576 -0.01438 0.01810 -0.05018 -0.03193 1.83383 A58 1.87047 -0.01461 0.01883 -0.04798 -0.02913 1.84134 A59 1.98155 0.04384 -0.08229 0.15295 0.07125 2.05280 A60 1.89114 0.00493 -0.01400 -0.00030 -0.01660 1.87455 A61 1.92009 -0.01091 0.02952 -0.03082 -0.00145 1.91864 A62 1.93140 -0.01018 0.03097 -0.02954 0.00117 1.93257 A63 1.96426 0.00199 0.00702 0.00742 0.01416 1.97841 A64 1.96941 0.00172 0.00918 0.00798 0.01689 1.98631 A65 1.84965 0.00169 -0.00551 0.00029 -0.00513 1.84452 A66 1.89529 0.00046 -0.00333 0.00792 0.00406 1.89936 A67 1.89015 -0.00330 -0.00388 -0.01350 -0.01730 1.87285 A68 1.89196 -0.00301 -0.00426 -0.01228 -0.01644 1.87553 A69 1.54279 0.01532 0.12973 0.08694 0.25506 1.79785 A70 1.85344 0.01400 0.00055 0.04050 -0.00487 1.84857 A71 2.33437 -0.03297 -0.07102 -0.12293 -0.20764 2.12672 A72 1.78438 -0.00269 -0.03949 0.01275 -0.03784 1.74653 A73 1.68734 0.00483 0.00977 0.08096 0.13404 1.82138 A74 2.04772 0.01178 0.04839 0.01565 0.01512 2.06284 A75 1.91829 -0.00007 -0.00223 -0.00094 -0.00326 1.91503 A76 1.87139 0.00140 -0.00357 0.00979 0.00624 1.87763 A77 2.02295 -0.00204 0.02581 -0.02145 0.00431 2.02726 A78 1.91221 -0.00052 0.00058 -0.00224 -0.00167 1.91054 A79 1.87465 0.00137 -0.00698 0.01161 0.00449 1.87914 A80 1.86203 -0.00014 -0.01439 0.00368 -0.01066 1.85138 D1 -0.03921 -0.00318 -0.01371 -0.01558 -0.03024 -0.06946 D2 2.41790 -0.00535 -0.02693 -0.02203 -0.04942 2.36847 D3 -2.00995 0.00552 0.01760 0.01419 0.03225 -1.97770 D4 0.03933 0.00321 0.01376 0.01579 0.03064 0.06997 D5 -2.35814 0.00380 0.01801 0.01558 0.03521 -2.32293 D6 1.89454 -0.00350 -0.00629 -0.00243 -0.01041 1.88413 D7 1.57917 -0.00027 -0.00047 -0.00036 -0.00138 1.57780 D8 -2.62081 -0.00104 -0.00518 -0.00578 -0.01169 -2.63250 D9 -0.52036 -0.00032 -0.00221 0.00003 -0.00264 -0.52300 D10 -2.60579 0.00110 0.00509 0.00443 0.01031 -2.59548 D11 -0.52258 0.00034 0.00039 -0.00099 -0.00001 -0.52259 D12 1.57787 0.00106 0.00336 0.00481 0.00905 1.58692 D13 -0.41820 -0.00053 -0.00357 -0.00512 -0.00884 -0.42704 D14 1.66500 -0.00130 -0.00827 -0.01055 -0.01916 1.64584 D15 -2.51773 -0.00058 -0.00531 -0.00474 -0.01010 -2.52783 D16 1.75184 0.00142 0.01263 0.00682 0.02157 1.77341 D17 -0.55140 -0.00204 -0.00288 -0.01552 -0.01575 -0.56715 D18 0.20940 0.00131 0.00197 0.00823 0.00743 0.21683 D19 -2.09384 -0.00215 -0.01354 -0.01411 -0.02989 -2.12373 D20 -2.22755 0.00212 0.01201 0.01234 0.02421 -2.20334 D21 1.75240 -0.00134 -0.00350 -0.01000 -0.01311 1.73928 D22 0.03861 0.00309 0.01346 0.01529 0.02938 0.06799 D23 -1.69081 -0.00680 -0.03642 -0.02233 -0.05746 -1.74827 D24 2.37041 -0.00269 -0.01237 -0.02868 -0.03957 2.33085 D25 -0.03884 -0.00312 -0.01356 -0.01545 -0.02975 -0.06859 D26 1.91502 0.00046 -0.00088 -0.01094 -0.00745 1.90757 D27 -1.39712 -0.00766 -0.05565 -0.08685 -0.14073 -1.53785 D28 -2.54192 0.00326 0.03044 -0.01157 0.01837 -2.52355 D29 -0.52636 0.00396 0.00993 0.00494 0.01413 -0.51223 D30 1.57851 0.00234 0.01030 -0.01436 -0.00220 1.57631 D31 2.28432 -0.00525 -0.01684 -0.03894 -0.05848 2.22584 D32 -1.98331 -0.00455 -0.03735 -0.02244 -0.06271 -2.04602 D33 0.12156 -0.00616 -0.03698 -0.04174 -0.07905 0.04252 D34 -0.70420 0.00229 0.03207 0.03205 0.06518 -0.63902 D35 1.31136 0.00298 0.01156 0.04856 0.06094 1.37230 D36 -2.86696 0.00137 0.01192 0.02926 0.04461 -2.82234 D37 2.80251 -0.00021 -0.01143 -0.00145 -0.01249 2.79002 D38 -0.27435 -0.00239 -0.01516 -0.02081 -0.03476 -0.30911 D39 -2.19252 0.00602 0.03803 0.05680 0.09037 -2.10215 D40 1.01381 0.00384 0.03430 0.03745 0.06810 1.08191 D41 0.74673 -0.00271 -0.02529 -0.03060 -0.05303 0.69370 D42 -2.33013 -0.00489 -0.02902 -0.04996 -0.07530 -2.40543 D43 -1.41813 0.00169 0.00697 -0.00632 0.00011 -1.41802 D44 0.62838 -0.00087 -0.00493 -0.02166 -0.02717 0.60121 D45 2.71412 -0.00132 -0.00647 -0.02761 -0.03465 2.67947 D46 0.92047 -0.00011 0.00828 -0.00212 0.00674 0.92721 D47 2.96698 -0.00267 -0.00362 -0.01746 -0.02054 2.94644 D48 -1.23047 -0.00311 -0.00515 -0.02341 -0.02802 -1.25848 D49 -2.19658 0.00660 0.07041 0.05485 0.10915 -2.08743 D50 -0.41147 0.00875 0.06239 0.09485 0.15008 -0.26140 D51 2.38119 -0.01151 -0.10915 -0.12871 -0.21535 2.16584 D52 1.81608 0.00324 0.05471 0.02940 0.06851 1.88459 D53 -2.68200 0.00538 0.04669 0.06940 0.10944 -2.57256 D54 0.11066 -0.01488 -0.12486 -0.15416 -0.25599 -0.14533 D55 1.14304 -0.00091 0.00225 -0.02232 -0.02066 1.12239 D56 -3.09503 -0.00066 -0.01839 -0.02761 -0.04599 -3.14103 D57 -0.98142 -0.00133 -0.00960 -0.03156 -0.04143 -1.02285 D58 -2.05573 -0.00130 0.00599 -0.01031 -0.00435 -2.06008 D59 -0.01063 -0.00106 -0.01466 -0.01560 -0.02968 -0.04031 D60 2.10299 -0.00173 -0.00586 -0.01955 -0.02512 2.07787 D61 -1.01014 0.00462 0.00202 0.03719 0.03877 -0.97137 D62 1.01441 -0.00390 0.00294 -0.01129 -0.00769 1.00672 D63 -3.13066 0.00102 0.00320 0.01556 0.01892 -3.11174 D64 2.19451 0.00456 -0.00236 0.02313 0.02007 2.21458 D65 -2.06413 -0.00396 -0.00145 -0.02535 -0.02638 -2.09051 D66 0.07399 0.00097 -0.00119 0.00151 0.00022 0.07421 D67 1.06529 0.00124 0.01348 0.00946 0.02307 1.08836 D68 -3.12895 0.00124 0.01165 0.01023 0.02198 -3.10696 D69 -1.04350 0.00092 0.01049 0.00772 0.01829 -1.02521 D70 -1.08048 -0.00036 -0.00150 -0.00291 -0.00446 -1.08494 D71 1.00846 -0.00035 -0.00334 -0.00214 -0.00555 1.00292 D72 3.09392 -0.00068 -0.00449 -0.00465 -0.00924 3.08467 D73 3.11269 0.00002 -0.00148 0.00191 0.00043 3.11312 D74 -1.08155 0.00002 -0.00332 0.00268 -0.00066 -1.08220 D75 1.00391 -0.00030 -0.00448 0.00017 -0.00436 0.99955 D76 1.25430 -0.00228 -0.00153 -0.00945 -0.01089 1.24341 D77 -2.92991 -0.00209 -0.00027 -0.00854 -0.00875 -2.93867 D78 -0.84715 -0.00263 -0.00376 -0.01324 -0.01699 -0.86414 D79 -0.83330 -0.00061 -0.00426 -0.00855 -0.01287 -0.84618 D80 1.26567 -0.00043 -0.00301 -0.00763 -0.01074 1.25493 D81 -2.93475 -0.00096 -0.00650 -0.01234 -0.01898 -2.95373 D82 -2.92207 0.00139 -0.00834 0.00108 -0.00717 -2.92924 D83 -0.82309 0.00157 -0.00708 0.00199 -0.00504 -0.82813 D84 1.25967 0.00104 -0.01057 -0.00271 -0.01328 1.24640 D85 -1.13089 -0.00201 -0.00289 -0.01123 -0.01429 -1.14519 D86 1.02155 0.00148 0.00487 0.01127 0.01627 1.03782 D87 3.08945 -0.00015 0.00135 0.00091 0.00224 3.09169 D88 3.06241 -0.00518 0.00619 -0.02739 -0.02092 3.04149 D89 -1.06833 -0.00168 0.01395 -0.00489 0.00964 -1.05869 D90 0.99957 -0.00332 0.01044 -0.01525 -0.00439 0.99518 D91 0.97318 0.00216 -0.01111 0.01151 -0.00017 0.97302 D92 3.12563 0.00565 -0.00336 0.03401 0.03040 -3.12716 D93 -1.08966 0.00402 -0.00687 0.02365 0.01637 -1.07330 D94 1.59238 0.01384 0.13367 0.13130 0.25653 1.84890 D95 -2.61354 0.01400 0.13100 0.13383 0.25636 -2.35718 D96 -0.53665 0.01356 0.12627 0.13227 0.25000 -0.28665 D97 -0.05153 -0.00607 -0.07851 -0.04550 -0.11772 -0.16925 D98 2.02574 -0.00591 -0.08119 -0.04298 -0.11789 1.90785 D99 -2.18056 -0.00635 -0.08592 -0.04454 -0.12425 -2.30480 D100 -1.92776 -0.00911 -0.05192 -0.11163 -0.16130 -2.08905 D101 0.14951 -0.00895 -0.05460 -0.10910 -0.16146 -0.01195 D102 2.22640 -0.00939 -0.05933 -0.11067 -0.16782 2.05858 Item Value Threshold Converged? Maximum Force 0.046185 0.000450 NO RMS Force 0.007503 0.000300 NO Maximum Displacement 1.127901 0.001800 NO RMS Displacement 0.197330 0.001200 NO Predicted change in Energy=-5.254564D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.261594 -2.520234 -0.201933 2 12 0 -3.196257 -0.192306 -0.075096 3 17 0 -0.661304 -0.077075 -0.195191 4 17 0 -2.699131 -2.664141 0.083623 5 6 0 -4.172087 0.095540 -1.912294 6 1 0 -5.139539 0.638231 -1.883141 7 1 0 -3.528333 0.754229 -2.526411 8 1 0 -4.364545 -0.812101 -2.502677 9 6 0 1.077080 -3.620897 -1.431903 10 8 0 0.723130 -2.928479 1.651950 11 8 0 -3.225695 1.257516 1.441414 12 6 0 -0.194858 -3.487985 2.629932 13 1 0 -0.777145 -2.687585 3.108091 14 1 0 -0.887677 -4.100537 2.040714 15 6 0 0.513559 -4.357041 3.659426 16 1 0 1.239192 -3.790366 4.254181 17 1 0 -0.224956 -4.782603 4.351174 18 1 0 1.041076 -5.182687 3.168665 19 6 0 -4.501081 1.953408 1.630211 20 1 0 -5.224164 1.194266 1.959046 21 1 0 -4.389807 2.675992 2.438982 22 6 0 -4.960197 2.669777 0.367591 23 1 0 -5.291693 1.981332 -0.413344 24 1 0 -5.795986 3.335594 0.619018 25 1 0 -4.147562 3.278832 -0.045508 26 6 0 -2.045531 1.624490 2.253922 27 1 0 -1.699642 0.684359 2.694009 28 1 0 -1.288159 1.947982 1.538473 29 6 0 -2.236553 2.666368 3.342522 30 1 0 -2.486748 3.659784 2.953883 31 1 0 -2.978499 2.385251 4.098679 32 1 0 -1.266338 2.748500 3.847935 33 6 0 1.632581 -1.821317 2.175678 34 1 0 2.608271 -2.305134 2.218842 35 1 0 1.792515 -1.144593 1.337345 36 6 0 1.444311 -1.205093 3.592592 37 1 0 2.228106 -1.566606 4.258006 38 1 0 1.522935 -0.116273 3.493221 39 1 0 0.479069 -1.397059 4.079491 40 1 0 2.055557 -3.696651 -0.933742 41 1 0 0.734743 -4.651187 -1.619765 42 1 0 1.254159 -3.183099 -2.426754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.748010 0.000000 3 Cl 2.475649 2.540411 0.000000 4 Cl 2.458422 2.526320 3.305054 0.000000 5 C 5.005953 2.100094 3.912012 3.710677 0.000000 6 H 6.049521 2.781216 4.838949 4.552956 1.109651 7 H 5.176571 2.648613 3.787546 4.380080 1.106992 8 H 5.004533 2.764452 4.424788 3.590627 1.099729 9 C 2.125166 5.644251 4.136436 4.179949 6.449530 10 O 2.138511 5.082414 3.668664 3.773778 6.768433 11 O 5.075222 2.098250 3.322004 4.183331 3.673309 12 C 2.993402 5.214123 4.453448 3.665215 7.020814 13 H 3.354111 4.712876 4.211871 3.583573 6.669010 14 H 2.814036 5.008040 4.608552 3.028994 6.634809 15 C 4.345666 6.712258 5.878476 5.096436 8.533746 16 H 4.870580 7.166721 6.098961 5.845711 9.077865 17 H 5.084333 7.035007 6.557578 5.368558 8.866068 18 H 4.488489 7.306222 6.346723 5.463489 8.991824 19 C 6.429889 3.035577 4.711565 5.192371 4.013632 20 H 6.564636 3.189471 5.203531 4.977982 4.159487 21 H 7.142642 3.996534 5.331039 6.076439 5.063569 22 C 7.024062 3.391014 5.132485 5.800322 3.527844 23 H 6.753568 3.038086 5.071995 5.343105 2.656421 24 H 8.099023 4.436943 6.218859 6.773033 4.420694 25 H 6.982433 3.599257 4.841333 6.118296 3.690370 26 C 5.137353 3.170054 3.287790 4.850747 4.921106 27 H 4.552349 3.267467 3.163132 4.361828 5.260962 28 H 4.903856 3.290179 2.738502 5.037768 4.863782 29 C 6.585170 4.557758 4.745872 6.264880 6.161861 30 H 7.287188 4.951436 5.216611 6.948059 6.262897 31 H 7.066868 4.910358 5.465324 6.457173 6.542112 32 H 6.720901 5.269071 4.969589 6.746824 6.975802 33 C 3.119202 5.571116 3.731663 4.883726 7.353912 34 H 3.760658 6.589290 4.634860 5.732065 8.294745 35 H 2.912238 5.271592 3.083746 4.904664 6.904677 36 C 4.363271 6.001046 4.478096 5.622259 7.971157 37 H 5.196063 7.077301 5.513470 6.550399 9.044214 38 H 4.755811 5.916877 4.286819 5.995234 7.854790 39 H 4.487839 5.676270 4.616895 5.260553 7.730627 40 H 2.699758 6.371755 4.585643 4.970731 7.356755 41 H 2.746615 6.141692 4.990076 4.317566 6.833299 42 H 2.772495 5.855027 4.277412 4.711668 6.360684 6 7 8 9 10 6 H 0.000000 7 H 1.738746 0.000000 8 H 1.757243 1.775726 0.000000 9 C 7.549181 6.445890 6.216685 0.000000 10 O 7.719403 7.006852 6.901045 3.180388 0.000000 11 O 3.885740 4.011050 4.597406 7.111169 5.758481 12 C 7.864055 7.462996 7.133746 4.258403 1.453341 13 H 7.416464 7.152813 6.918642 4.992070 2.104567 14 H 7.478696 7.169410 6.598851 4.018630 2.029669 15 C 9.361106 8.984795 8.621718 5.175045 2.472786 16 H 9.897849 9.452993 9.269686 5.690918 2.789404 17 H 9.612765 9.427088 8.937358 6.040599 3.409172 18 H 9.879466 9.410652 8.971449 4.858571 2.735501 19 C 3.805385 4.434160 4.974680 8.459627 7.150223 20 H 3.883135 4.815475 4.967034 8.624964 7.243041 21 H 4.836870 5.393556 6.048754 9.193552 7.627033 22 C 3.037291 3.754305 4.551561 8.902779 8.080239 23 H 1.996841 3.013349 3.609457 8.543049 8.034288 24 H 3.737311 4.658264 5.384921 9.991900 9.099694 25 H 3.366554 3.593320 4.777080 8.765000 8.070670 26 C 5.259361 5.080122 5.825808 7.130924 5.362591 27 H 5.725847 5.531887 6.028818 6.577884 4.473065 28 H 5.315639 4.792360 5.780407 6.740170 5.276176 29 C 6.312545 6.306294 7.127022 8.561833 6.551341 30 H 6.289983 6.289736 7.300543 9.216523 7.443357 31 H 6.595782 6.845026 7.464723 9.116407 6.922736 32 H 7.231885 7.051669 7.912461 8.598693 6.403783 33 C 8.269522 7.441647 7.672747 4.069608 1.525517 34 H 9.247607 8.338768 8.552314 4.171777 2.064869 35 H 7.848781 6.844381 7.264001 3.783208 2.103524 36 C 8.759485 8.124551 8.429090 5.587174 2.693743 37 H 9.841605 9.195172 9.473076 6.157924 3.303207 38 H 8.594364 7.906266 8.431927 6.061189 3.455209 39 H 8.441809 8.020303 8.193150 5.973151 2.880585 40 H 8.453518 7.316198 7.211096 1.100601 3.008530 41 H 7.909140 6.943655 6.443668 1.101810 3.697563 42 H 7.468431 6.195540 6.098954 1.101250 4.121001 11 12 13 14 15 11 O 0.000000 12 C 5.754853 0.000000 13 H 4.933258 1.099243 0.000000 14 H 5.876582 1.096538 1.774245 0.000000 15 C 7.101046 1.522159 2.181048 2.156266 0.000000 16 H 7.302602 2.187720 2.568124 3.085323 1.096084 17 H 7.345350 2.153976 2.497852 2.498527 1.097735 18 H 7.916119 2.165590 3.087900 2.482622 1.095815 19 C 1.465101 7.010832 6.131122 7.062255 8.311805 20 H 2.065387 6.904164 6.013739 6.844467 8.162706 21 H 2.088629 7.458463 6.501307 7.638381 8.660024 22 C 2.481144 8.108310 7.328683 8.076008 9.496018 23 H 2.869213 8.071722 7.387858 7.899803 9.511224 24 H 3.406044 9.054151 8.225749 9.022680 10.403416 25 H 2.673292 8.280801 7.543409 8.332721 9.682930 26 C 1.479063 5.450117 4.575194 5.844828 6.656057 27 H 2.055807 4.435869 3.520294 4.897071 5.589812 28 H 2.059177 5.651223 4.920703 6.082533 6.891875 29 C 2.564660 6.523217 5.554245 7.021763 7.549292 30 H 2.933343 7.513209 6.575380 7.975806 8.588895 31 H 2.897232 6.663391 5.617908 7.118441 7.605650 32 H 3.442886 6.444017 5.507967 7.093570 7.327502 33 C 5.798379 2.514690 2.725178 3.400700 3.143822 34 H 6.879828 3.070125 3.521090 3.934063 3.267021 35 H 5.564475 3.333455 3.481310 4.051637 4.165047 36 C 5.700962 2.970721 2.714293 4.028658 3.287178 37 H 6.756686 3.494721 3.407408 4.587515 3.329339 38 H 5.352261 3.881304 3.471360 4.878031 4.362406 39 H 5.266070 2.631990 2.046253 3.651493 2.989840 40 H 7.620811 4.219915 5.037740 4.203943 4.889894 41 H 7.743943 4.503013 5.337993 4.041605 5.292004 42 H 7.399384 5.269031 5.916607 5.038593 6.242453 16 17 18 19 20 16 H 0.000000 17 H 1.771348 0.000000 18 H 1.776556 1.777986 0.000000 19 C 8.533868 8.429871 9.165490 0.000000 20 H 8.478749 8.150909 9.021194 1.098762 0.000000 21 H 8.763239 8.754032 9.580488 1.090239 1.766919 22 C 9.760710 9.686558 10.272414 1.522557 2.186216 23 H 9.886898 9.701715 10.210677 2.191338 2.500454 24 H 10.653049 10.529505 11.216382 2.147027 2.589969 25 H 9.873095 9.985208 10.433128 2.165584 3.085891 26 C 6.641620 6.983108 7.530044 2.554786 3.221142 27 H 5.576204 5.899878 6.493001 3.254261 3.636266 28 H 6.833096 7.371733 7.676542 3.214237 4.029530 29 C 7.389271 7.781456 8.507687 2.927185 3.606510 30 H 8.430785 8.851103 9.522655 2.953196 3.816010 31 H 7.480063 7.682700 8.619489 2.932249 3.322573 32 H 7.014235 7.619399 8.287901 4.001754 4.652734 33 C 2.889997 4.117334 3.554534 7.222734 7.493705 34 H 2.867559 4.325722 3.411535 8.308103 8.582561 35 H 3.976709 5.136971 4.497177 7.020878 7.422301 36 C 2.676454 4.020009 4.020393 7.012472 7.272823 37 H 2.433736 4.045841 3.958755 8.036030 8.273087 38 H 3.762782 5.056268 5.099615 6.636502 7.042340 39 H 2.517186 3.468627 3.934010 6.482785 6.613480 40 H 5.252597 5.857505 4.479645 9.026989 9.234914 41 H 5.958081 6.049001 4.827567 9.033099 9.082169 42 H 6.708494 7.119445 5.945795 8.715817 8.964666 21 22 23 24 25 21 H 0.000000 22 C 2.148499 0.000000 23 H 3.071110 1.092569 0.000000 24 H 2.392631 1.097757 1.775982 0.000000 25 H 2.568032 1.096346 1.768572 1.778235 0.000000 26 C 2.575952 3.625762 4.216540 4.434715 3.527429 27 H 3.356877 4.470495 4.923476 5.302327 4.497616 28 H 3.310761 3.921201 4.454098 4.805348 3.529354 29 C 2.335162 4.033419 4.889753 4.531545 3.937742 30 H 2.203316 3.713081 4.692882 4.062973 3.449604 31 H 2.197934 4.234277 5.086489 4.577054 4.397667 32 H 3.427311 5.075785 5.911898 5.593594 4.872535 33 C 7.520921 8.179476 8.313167 9.176084 8.022171 34 H 8.592623 9.244382 9.365449 10.247380 9.052582 35 H 7.350617 7.815942 7.938659 8.841573 7.534154 36 C 7.101448 8.150643 8.460176 9.048861 8.038059 37 H 8.068783 9.206193 9.537125 10.082651 9.091075 38 H 6.623343 7.717683 8.130212 8.587376 7.496924 39 H 6.556444 7.739701 8.056102 8.587735 7.764359 40 H 9.671016 9.562724 9.300128 10.654120 9.376833 41 H 9.819470 9.485697 9.042328 10.557047 9.444595 42 H 9.479382 8.982358 8.577491 10.073462 8.752455 26 27 28 29 30 26 C 0.000000 27 H 1.094149 0.000000 28 H 1.090929 1.761057 0.000000 29 C 1.518897 2.153416 2.161046 0.000000 30 H 2.197052 3.088725 2.523939 1.095680 0.000000 31 H 2.202798 2.549825 3.098889 1.096032 1.782362 32 H 2.100338 2.404159 2.444365 1.097044 1.766117 33 C 5.040656 4.201284 4.810858 6.039125 6.900503 34 H 6.091064 5.265071 5.808103 7.032127 7.879071 35 H 4.820635 4.169024 4.369784 5.897248 6.633801 36 C 4.688025 3.776496 4.650557 5.347850 6.287146 37 H 5.697668 4.789586 5.666772 6.220077 7.158613 38 H 4.159335 3.415370 3.998053 4.679695 5.534171 39 H 4.340054 3.316420 4.557320 4.942586 5.969483 40 H 7.436038 6.815815 7.011003 8.786162 9.479625 41 H 7.881592 7.280311 7.590496 9.327352 10.018408 42 H 7.477272 7.064303 6.965228 8.926694 9.474740 31 32 33 34 35 31 H 0.000000 32 H 1.768140 0.000000 33 C 6.531095 5.664221 0.000000 34 H 7.532961 6.573109 1.089915 0.000000 35 H 6.545788 5.551200 1.089191 1.670136 0.000000 36 C 5.719086 4.800388 1.556542 2.109996 2.282772 37 H 6.538448 5.567715 2.180737 2.201848 2.982967 38 H 5.185278 4.014074 2.157571 2.755560 2.403729 39 H 5.124550 4.503968 2.266073 2.969868 3.050942 40 H 9.362506 8.685586 3.655719 3.490071 3.426372 41 H 9.797971 9.415702 4.818679 4.873293 4.707397 42 H 9.565730 8.994916 4.814565 4.917927 4.314368 36 37 38 39 40 36 C 0.000000 37 H 1.089863 0.000000 38 H 1.096169 1.784833 0.000000 39 H 1.098004 1.766280 1.753220 0.000000 40 H 5.202805 5.614366 5.718460 5.736370 0.000000 41 H 6.288698 6.803893 6.879631 6.567819 1.768140 42 H 6.338864 6.946052 6.672613 6.791313 1.770610 41 42 41 H 0.000000 42 H 1.753940 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.843888 -1.401022 -0.447260 2 12 0 -1.814473 -1.098188 0.309223 3 17 0 -0.183526 -0.497348 -1.543529 4 17 0 0.322221 -1.843645 1.432221 5 6 0 -2.933692 -2.839993 -0.042716 6 1 0 -3.979929 -2.843367 0.327019 7 1 0 -3.050088 -2.939628 -1.139054 8 1 0 -2.492037 -3.778282 0.323286 9 6 0 3.383284 -2.579844 -1.317301 10 8 0 3.057929 0.308321 -0.025978 11 8 0 -2.672893 0.814454 0.222239 12 6 0 2.964734 0.695502 1.371736 13 1 0 2.056393 1.290422 1.542974 14 1 0 2.853058 -0.250788 1.914378 15 6 0 4.210743 1.423364 1.856140 16 1 0 4.378518 2.364213 1.319433 17 1 0 4.105373 1.661829 2.922468 18 1 0 5.098158 0.792848 1.730628 19 6 0 -4.017932 0.933463 0.790771 20 1 0 -3.921761 0.721879 1.864671 21 1 0 -4.352714 1.965732 0.686065 22 6 0 -5.015378 0.003948 0.113066 23 1 0 -4.851672 -1.047202 0.362044 24 1 0 -6.030421 0.279597 0.427354 25 1 0 -4.953896 0.103595 -0.977009 26 6 0 -2.022234 1.981905 -0.411266 27 1 0 -1.051617 2.071115 0.085831 28 1 0 -1.833832 1.685772 -1.444192 29 6 0 -2.755194 3.311194 -0.358274 30 1 0 -3.691897 3.313672 -0.926691 31 1 0 -2.958057 3.664299 0.659296 32 1 0 -2.084329 4.038824 -0.831559 33 6 0 2.953240 1.456411 -1.025043 34 1 0 3.972497 1.549290 -1.399748 35 1 0 2.463644 1.042436 -1.905529 36 6 0 2.572062 2.898958 -0.581664 37 1 0 3.455965 3.536163 -0.603716 38 1 0 1.830001 3.278889 -1.293412 39 1 0 2.116638 2.995183 0.412792 40 1 0 4.172266 -1.921137 -1.710917 41 1 0 3.864795 -3.255427 -0.592235 42 1 0 3.056073 -3.224164 -2.148286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4159296 0.2045191 0.1660716 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 934.6880413624 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8404 LenP2D= 22773. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 6.03D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.020624 -0.000315 -0.010673 Ang= 2.66 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.947233367 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0428 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8404 LenP2D= 22773. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.010295119 -0.005124516 -0.008358487 2 12 0.010312681 -0.003504729 -0.012154143 3 17 0.005182570 0.004558067 0.001846786 4 17 -0.005098168 -0.004401212 0.009488156 5 6 -0.010351670 0.012035195 -0.000916385 6 1 0.003177030 -0.004861051 -0.001358410 7 1 -0.000355345 -0.004042993 0.000919365 8 1 0.003069872 0.000514220 0.003133650 9 6 -0.005335326 0.002583605 -0.002975431 10 8 -0.005460580 0.031457291 0.021310367 11 8 -0.006217894 0.001153851 0.003395331 12 6 0.003478615 -0.004473032 -0.000320397 13 1 0.000433514 -0.002549492 -0.002333269 14 1 0.000131989 0.002176661 0.001253993 15 6 0.000779955 -0.001671727 0.001148630 16 1 -0.001448112 -0.001320814 -0.000960603 17 1 0.001021588 0.000287258 -0.001142623 18 1 -0.000703918 0.001313404 0.000492304 19 6 0.001733078 -0.000717385 0.002231234 20 1 0.000158169 0.001909838 -0.000848378 21 1 0.000084761 -0.001948931 0.000202074 22 6 0.000141726 0.001710675 -0.001371476 23 1 0.001420307 0.000701699 0.001996664 24 1 0.000901304 -0.000978842 -0.000105166 25 1 -0.001316509 0.000259028 0.001392487 26 6 -0.002712027 -0.002412151 -0.004023356 27 1 -0.000143213 0.000692023 0.000093298 28 1 0.000081095 0.000271402 0.000719897 29 6 -0.000415440 0.000403772 0.000485958 30 1 0.000459853 -0.001380977 -0.000127109 31 1 0.001243322 -0.000632805 -0.001061104 32 1 -0.001322291 0.001041399 0.000189485 33 6 0.018773686 -0.031574202 -0.001210646 34 1 0.001647266 -0.007255721 0.000071674 35 1 -0.016745340 0.009669900 0.002944560 36 6 -0.012497671 0.006867789 -0.015084152 37 1 -0.000009289 0.000827463 0.001019358 38 1 0.001673003 -0.001207159 0.002806282 39 1 0.002718396 -0.000286745 -0.004685455 40 1 -0.000352611 -0.000532248 -0.001221746 41 1 0.001174788 0.000992457 0.001179482 42 1 0.000391716 -0.000550265 0.001937297 ------------------------------------------------------------------- Cartesian Forces: Max 0.031574202 RMS 0.006274000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024151483 RMS 0.003334439 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.89D-02 DEPred=-5.25D-02 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 9.27D-01 DXNew= 2.4000D+00 2.7814D+00 Trust test= 9.31D-01 RLast= 9.27D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00769 Eigenvalues --- 0.00769 0.00779 0.01280 0.01295 0.01295 Eigenvalues --- 0.01299 0.01473 0.01827 0.01827 0.02444 Eigenvalues --- 0.02879 0.03123 0.03775 0.04157 0.04193 Eigenvalues --- 0.04283 0.04828 0.04926 0.04990 0.05272 Eigenvalues --- 0.05293 0.05319 0.05328 0.05329 0.05384 Eigenvalues --- 0.05607 0.05655 0.05731 0.05744 0.05774 Eigenvalues --- 0.05784 0.05906 0.06167 0.07628 0.09576 Eigenvalues --- 0.09674 0.10041 0.10494 0.11058 0.11112 Eigenvalues --- 0.11257 0.12427 0.12559 0.12858 0.12900 Eigenvalues --- 0.13000 0.13113 0.13387 0.13673 0.14223 Eigenvalues --- 0.14361 0.14469 0.15558 0.15984 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16028 0.16087 Eigenvalues --- 0.17032 0.17468 0.18949 0.19646 0.20339 Eigenvalues --- 0.21692 0.21954 0.22485 0.24414 0.25231 Eigenvalues --- 0.28483 0.28519 0.28543 0.28932 0.36245 Eigenvalues --- 0.37117 0.37210 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 --- 0.37230 0.37230 0.37262 0.37395 0.37537 Eigenvalues --- 0.39531 0.40798 0.40996 0.52257 0.59988 RFO step: Lambda=-1.89227235D-02 EMin= 2.36741732D-03 Quartic linear search produced a step of 0.37621. Iteration 1 RMS(Cart)= 0.15161447 RMS(Int)= 0.00901442 Iteration 2 RMS(Cart)= 0.01645717 RMS(Int)= 0.00433769 Iteration 3 RMS(Cart)= 0.00039850 RMS(Int)= 0.00433593 Iteration 4 RMS(Cart)= 0.00000806 RMS(Int)= 0.00433593 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00433593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67830 0.00177 0.02738 0.01858 0.04701 4.72531 R2 4.64574 0.00159 0.02331 0.01765 0.04171 4.68745 R3 4.01598 -0.00327 -0.00969 -0.02316 -0.03285 3.98313 R4 4.04120 0.00132 0.02047 0.01090 0.03137 4.07257 R5 4.80068 0.00413 0.04137 0.01764 0.05817 4.85885 R6 4.77405 0.00229 0.03434 0.00680 0.04023 4.81428 R7 3.96860 0.00101 -0.00395 0.00901 0.00505 3.97365 R8 3.96512 0.00242 0.02295 0.00885 0.03180 3.99692 R9 2.09694 -0.00518 0.00016 -0.01226 -0.01210 2.08484 R10 2.09191 -0.00313 0.00121 -0.00658 -0.00537 2.08654 R11 2.07819 -0.00264 -0.00084 -0.00457 -0.00541 2.07278 R12 2.07983 -0.00083 0.00370 -0.00141 0.00229 2.08213 R13 2.08212 -0.00149 0.00253 -0.00267 -0.00014 2.08198 R14 2.08106 -0.00191 0.00217 -0.00390 -0.00172 2.07934 R15 2.74642 -0.00119 -0.00240 0.00084 -0.00156 2.74485 R16 2.88281 -0.02415 -0.02809 -0.04317 -0.07125 2.81156 R17 2.76864 -0.00182 0.00269 -0.00310 -0.00041 2.76823 R18 2.79502 -0.00478 0.00798 -0.02252 -0.01454 2.78048 R19 2.07727 -0.00310 0.00214 -0.00795 -0.00581 2.07146 R20 2.07216 -0.00198 0.00144 -0.00420 -0.00276 2.06939 R21 2.87646 0.00032 -0.00519 0.00297 -0.00222 2.87424 R22 2.07130 -0.00216 0.00165 -0.00512 -0.00347 2.06783 R23 2.07442 -0.00152 0.00224 -0.00308 -0.00084 2.07358 R24 2.07079 -0.00155 0.00154 -0.00295 -0.00142 2.06938 R25 2.07636 -0.00168 0.00195 -0.00339 -0.00144 2.07492 R26 2.06025 -0.00113 0.00160 0.00072 0.00232 2.06257 R27 2.87722 -0.00114 -0.00584 -0.00294 -0.00878 2.86843 R28 2.06466 -0.00230 0.00041 -0.00499 -0.00457 2.06008 R29 2.07446 -0.00130 0.00211 -0.00234 -0.00023 2.07423 R30 2.07179 -0.00136 0.00192 -0.00253 -0.00061 2.07118 R31 2.06764 -0.00060 0.00186 -0.00015 0.00171 2.06935 R32 2.06156 -0.00033 0.00100 0.00098 0.00199 2.06354 R33 2.87030 -0.00076 -0.00245 -0.00548 -0.00793 2.86237 R34 2.07054 -0.00131 0.00131 -0.00249 -0.00118 2.06935 R35 2.07120 -0.00142 0.00115 -0.00249 -0.00134 2.06986 R36 2.07311 -0.00100 0.00301 -0.00246 0.00055 2.07367 R37 2.05964 0.00470 -0.00196 0.01970 0.01774 2.07738 R38 2.05827 0.00128 0.00230 0.00502 0.00732 2.06559 R39 2.94144 -0.01108 -0.00937 -0.03903 -0.04840 2.89304 R40 2.05954 0.00034 0.00112 0.00286 0.00398 2.06352 R41 2.07146 -0.00133 0.00235 -0.00274 -0.00039 2.07106 R42 2.07493 -0.00442 0.00048 -0.01139 -0.01091 2.06401 A1 1.46798 0.00289 0.02011 0.01788 0.03758 1.50556 A2 2.23242 -0.00114 -0.00887 -0.00590 -0.01437 2.21805 A3 1.83421 -0.00558 -0.02215 -0.02711 -0.04933 1.78489 A4 2.29358 -0.00194 -0.01512 -0.01229 -0.02683 2.26675 A5 1.92271 -0.00662 -0.02824 -0.03836 -0.06636 1.85635 A6 1.68384 0.00900 0.04038 0.04799 0.08898 1.77282 A7 1.42123 0.00222 0.01508 0.01935 0.03446 1.45570 A8 1.99994 0.00187 0.00693 0.02314 0.02716 2.02709 A9 1.58762 -0.00142 0.01639 0.00960 0.03143 1.61906 A10 1.85512 0.00447 0.02448 0.03194 0.05310 1.90822 A11 2.25676 -0.00797 -0.01917 -0.06196 -0.08433 2.17243 A12 2.13063 0.00209 -0.01581 0.00890 -0.01084 2.11980 A13 1.68754 -0.00297 -0.01944 -0.02246 -0.04301 1.64453 A14 1.70171 -0.00253 -0.01696 -0.01996 -0.03838 1.66332 A15 2.03663 0.00404 0.02039 0.02834 0.04930 2.08592 A16 1.87199 0.00023 -0.00330 0.00439 -0.00068 1.87130 A17 2.02399 -0.00594 -0.05453 -0.04076 -0.09535 1.92863 A18 1.80347 0.00070 -0.00888 0.02518 0.01546 1.81893 A19 1.83917 0.00077 0.02625 -0.00205 0.02586 1.86503 A20 1.87030 0.00072 0.02580 -0.01056 0.01267 1.88297 A21 1.91103 0.00124 0.00026 0.00747 0.00772 1.91874 A22 1.96846 -0.00003 0.00635 -0.00067 0.00558 1.97404 A23 2.00230 0.00019 0.01025 0.00053 0.01066 2.01296 A24 1.86402 -0.00099 -0.00644 -0.00694 -0.01337 1.85065 A25 1.86848 -0.00092 -0.00513 -0.00675 -0.01192 1.85656 A26 1.84177 0.00034 -0.00681 0.00527 -0.00172 1.84005 A27 1.94550 0.00165 0.01218 0.02029 0.03156 1.97706 A28 2.01926 -0.00667 -0.01279 -0.02226 -0.03858 1.98069 A29 2.00969 0.00760 0.00938 0.06561 0.07491 2.08460 A30 2.01922 0.00900 -0.01546 0.04651 0.03092 2.05014 A31 2.16190 -0.00408 -0.01939 -0.01544 -0.03498 2.12692 A32 2.10128 -0.00489 0.03517 -0.03028 0.00476 2.10604 A33 1.92515 -0.00033 0.00213 0.00097 0.00263 1.92778 A34 1.82611 -0.00039 -0.00878 -0.00419 -0.01293 1.81318 A35 1.96162 0.00071 0.00301 0.00913 0.01191 1.97353 A36 1.88158 -0.00090 -0.00556 -0.01201 -0.01754 1.86404 A37 1.94771 0.00111 0.00718 0.01054 0.01749 1.96520 A38 1.91616 -0.00037 0.00083 -0.00652 -0.00557 1.91059 A39 1.96051 0.00049 0.00438 0.00483 0.00919 1.96970 A40 1.91180 0.00006 0.00123 -0.00038 0.00084 1.91264 A41 1.92977 -0.00044 0.00188 -0.00422 -0.00235 1.92742 A42 1.87955 -0.00011 -0.00321 0.00071 -0.00252 1.87704 A43 1.89004 -0.00003 -0.00194 -0.00058 -0.00254 1.88750 A44 1.89019 0.00003 -0.00269 -0.00039 -0.00309 1.88710 A45 1.85800 0.00008 -0.00591 0.00675 0.00066 1.85866 A46 1.89816 -0.00051 -0.00125 -0.00361 -0.00486 1.89330 A47 1.95963 0.00083 0.00520 0.00530 0.01044 1.97007 A48 1.87871 -0.00024 -0.00490 -0.00346 -0.00838 1.87033 A49 1.95500 0.00028 0.00691 0.00097 0.00784 1.96283 A50 1.91147 -0.00048 -0.00062 -0.00613 -0.00671 1.90476 A51 1.96900 -0.00114 0.00535 -0.00780 -0.00247 1.96653 A52 1.90183 -0.00018 -0.00210 -0.00052 -0.00262 1.89921 A53 1.92873 0.00001 0.00238 -0.00060 0.00176 1.93049 A54 1.89113 0.00071 -0.00096 0.00458 0.00363 1.89476 A55 1.88139 0.00080 -0.00233 0.00642 0.00406 1.88545 A56 1.88988 -0.00016 -0.00264 -0.00177 -0.00442 1.88546 A57 1.83383 0.00142 -0.01201 0.01754 0.00529 1.83912 A58 1.84134 0.00144 -0.01096 0.01694 0.00568 1.84702 A59 2.05280 -0.00328 0.02681 -0.03931 -0.01258 2.04022 A60 1.87455 -0.00026 -0.00624 0.00193 -0.00458 1.86997 A61 1.91864 0.00042 -0.00055 0.00260 0.00218 1.92082 A62 1.93257 0.00050 0.00044 0.00387 0.00437 1.93694 A63 1.97841 -0.00090 0.00533 -0.00738 -0.00214 1.97628 A64 1.98631 -0.00131 0.00636 -0.01060 -0.00431 1.98199 A65 1.84452 0.00222 -0.00193 0.01609 0.01419 1.85872 A66 1.89936 0.00109 0.00153 0.00269 0.00407 1.90342 A67 1.87285 -0.00059 -0.00651 0.00007 -0.00642 1.86643 A68 1.87553 -0.00046 -0.00618 0.00045 -0.00569 1.86983 A69 1.79785 -0.00153 0.09596 0.00497 0.11190 1.90975 A70 1.84857 0.00374 -0.00183 -0.00655 -0.04884 1.79974 A71 2.12672 -0.00328 -0.07812 -0.01439 -0.10793 2.01879 A72 1.74653 0.00558 -0.01424 0.10538 0.09481 1.84134 A73 1.82138 0.00767 0.05043 0.04852 0.11302 1.93440 A74 2.06284 -0.00888 0.00569 -0.09014 -0.11518 1.94766 A75 1.91503 0.00204 -0.00123 0.01505 0.01373 1.92876 A76 1.87763 0.00398 0.00235 0.02543 0.02778 1.90541 A77 2.02726 -0.00537 0.00162 -0.03205 -0.03028 1.99698 A78 1.91054 -0.00265 -0.00063 -0.01698 -0.01787 1.89267 A79 1.87914 0.00130 0.00169 0.00200 0.00375 1.88289 A80 1.85138 0.00058 -0.00401 0.00572 0.00195 1.85333 D1 -0.06946 -0.00288 -0.01138 -0.03797 -0.04998 -0.11943 D2 2.36847 -0.00349 -0.01859 -0.04126 -0.05994 2.30854 D3 -1.97770 0.00318 0.01213 -0.00310 0.00921 -1.96849 D4 0.06997 0.00292 0.01153 0.03841 0.05077 0.12074 D5 -2.32293 0.00283 0.01325 0.03620 0.05041 -2.27253 D6 1.88413 -0.00190 -0.00392 0.01642 0.01154 1.89567 D7 1.57780 -0.00038 -0.00052 -0.00429 -0.00502 1.57278 D8 -2.63250 -0.00081 -0.00440 -0.00839 -0.01308 -2.64558 D9 -0.52300 -0.00023 -0.00099 -0.00145 -0.00264 -0.52564 D10 -2.59548 0.00078 0.00388 0.00428 0.00855 -2.58692 D11 -0.52259 0.00036 0.00000 0.00018 0.00050 -0.52209 D12 1.58692 0.00093 0.00340 0.00712 0.01093 1.59785 D13 -0.42704 -0.00044 -0.00333 -0.00833 -0.01179 -0.43883 D14 1.64584 -0.00087 -0.00721 -0.01244 -0.01984 1.62601 D15 -2.52783 -0.00030 -0.00380 -0.00550 -0.00941 -2.53724 D16 1.77341 0.00257 0.00812 0.04128 0.05013 1.82355 D17 -0.56715 -0.00382 -0.00593 -0.05611 -0.05940 -0.62654 D18 0.21683 0.00318 0.00280 0.04165 0.04161 0.25845 D19 -2.12373 -0.00322 -0.01125 -0.05574 -0.06791 -2.19164 D20 -2.20334 0.00328 0.00911 0.04635 0.05469 -2.14865 D21 1.73928 -0.00311 -0.00493 -0.05104 -0.05484 1.68445 D22 0.06799 0.00280 0.01105 0.03726 0.04881 0.11680 D23 -1.74827 -0.00300 -0.02162 -0.00535 -0.02565 -1.77392 D24 2.33085 -0.00527 -0.01489 -0.02946 -0.04301 2.28784 D25 -0.06859 -0.00283 -0.01119 -0.03760 -0.04934 -0.11793 D26 1.90757 -0.00049 -0.00280 -0.00980 -0.01076 1.89681 D27 -1.53785 -0.00470 -0.05295 -0.08098 -0.13041 -1.66826 D28 -2.52355 -0.00023 0.00691 -0.02940 -0.02322 -2.54677 D29 -0.51223 0.00317 0.00532 0.02188 0.02656 -0.48567 D30 1.57631 0.00049 -0.00083 -0.01428 -0.01414 1.56217 D31 2.22584 -0.00526 -0.02200 -0.07199 -0.09687 2.12898 D32 -2.04602 -0.00187 -0.02359 -0.02071 -0.04708 -2.09310 D33 0.04252 -0.00454 -0.02974 -0.05687 -0.08778 -0.04526 D34 -0.63902 0.00079 0.02452 0.00847 0.03481 -0.60421 D35 1.37230 0.00418 0.02293 0.05975 0.08459 1.45689 D36 -2.82234 0.00150 0.01678 0.02359 0.04390 -2.77845 D37 2.79002 0.00007 -0.00470 0.00812 0.00490 2.79492 D38 -0.30911 -0.00071 -0.01308 -0.01276 -0.02390 -0.33301 D39 -2.10215 0.00283 0.03400 0.04937 0.07817 -2.02398 D40 1.08191 0.00205 0.02562 0.02848 0.04937 1.13127 D41 0.69370 -0.00201 -0.01995 -0.03105 -0.04797 0.64573 D42 -2.40543 -0.00279 -0.02833 -0.05193 -0.07677 -2.48220 D43 -1.41802 0.00065 0.00004 -0.03529 -0.03700 -1.45502 D44 0.60121 -0.00077 -0.01022 -0.05107 -0.06297 0.53824 D45 2.67947 -0.00109 -0.01304 -0.05667 -0.07146 2.60801 D46 0.92721 0.00005 0.00254 0.01876 0.02301 0.95022 D47 2.94644 -0.00137 -0.00773 0.00299 -0.00296 2.94348 D48 -1.25848 -0.00168 -0.01054 -0.00261 -0.01145 -1.26993 D49 -2.08743 0.00076 0.04106 -0.01641 0.02094 -2.06649 D50 -0.26140 0.00745 0.05646 0.09774 0.14809 -0.11331 D51 2.16584 -0.00617 -0.08102 -0.07566 -0.14830 2.01754 D52 1.88459 -0.00283 0.02577 -0.09474 -0.07171 1.81288 D53 -2.57256 0.00386 0.04117 0.01941 0.05543 -2.51713 D54 -0.14533 -0.00976 -0.09631 -0.15399 -0.24095 -0.38628 D55 1.12239 -0.00177 -0.00777 -0.06252 -0.07075 1.05164 D56 -3.14103 -0.00226 -0.01730 -0.06481 -0.08251 3.05964 D57 -1.02285 -0.00268 -0.01559 -0.07158 -0.08758 -1.11043 D58 -2.06008 -0.00101 -0.00163 -0.04211 -0.04336 -2.10344 D59 -0.04031 -0.00150 -0.01117 -0.04441 -0.05513 -0.09544 D60 2.07787 -0.00193 -0.00945 -0.05118 -0.06020 2.01767 D61 -0.97137 0.00028 0.01458 0.00733 0.02150 -0.94987 D62 1.00672 0.00118 -0.00289 0.02382 0.02098 1.02770 D63 -3.11174 0.00076 0.00712 0.01576 0.02271 -3.08903 D64 2.21458 -0.00085 0.00755 -0.01626 -0.00877 2.20581 D65 -2.09051 0.00005 -0.00993 0.00022 -0.00929 -2.09980 D66 0.07421 -0.00037 0.00008 -0.00784 -0.00756 0.06665 D67 1.08836 0.00047 0.00868 0.00989 0.01869 1.10705 D68 -3.10696 0.00068 0.00827 0.01363 0.02203 -3.08494 D69 -1.02521 0.00049 0.00688 0.01031 0.01730 -1.00791 D70 -1.08494 -0.00049 -0.00168 -0.00651 -0.00831 -1.09326 D71 1.00292 -0.00028 -0.00209 -0.00277 -0.00498 0.99794 D72 3.08467 -0.00047 -0.00348 -0.00609 -0.00970 3.07497 D73 3.11312 0.00017 0.00016 0.00608 0.00625 3.11937 D74 -1.08220 0.00039 -0.00025 0.00982 0.00959 -1.07262 D75 0.99955 0.00020 -0.00164 0.00649 0.00486 1.00441 D76 1.24341 0.00005 -0.00410 -0.01069 -0.01473 1.22868 D77 -2.93867 0.00010 -0.00329 -0.01030 -0.01354 -2.95221 D78 -0.86414 -0.00020 -0.00639 -0.01315 -0.01950 -0.88364 D79 -0.84618 -0.00082 -0.00484 -0.02377 -0.02866 -0.87484 D80 1.25493 -0.00078 -0.00404 -0.02338 -0.02748 1.22745 D81 -2.95373 -0.00108 -0.00714 -0.02624 -0.03344 -2.98717 D82 -2.92924 -0.00038 -0.00270 -0.01599 -0.01868 -2.94792 D83 -0.82813 -0.00033 -0.00189 -0.01560 -0.01749 -0.84562 D84 1.24640 -0.00063 -0.00499 -0.01846 -0.02345 1.22295 D85 -1.14519 0.00034 -0.00538 0.01155 0.00611 -1.13907 D86 1.03782 -0.00002 0.00612 0.00016 0.00631 1.04413 D87 3.09169 0.00014 0.00084 0.00529 0.00611 3.09780 D88 3.04149 0.00046 -0.00787 0.01434 0.00634 3.04783 D89 -1.05869 0.00011 0.00363 0.00295 0.00654 -1.05215 D90 0.99518 0.00026 -0.00165 0.00808 0.00634 1.00152 D91 0.97302 0.00022 -0.00006 0.00792 0.00791 0.98093 D92 -3.12716 -0.00014 0.01144 -0.00346 0.00811 -3.11905 D93 -1.07330 0.00002 0.00616 0.00167 0.00791 -1.06538 D94 1.84890 0.00332 0.09651 0.03800 0.12484 1.97374 D95 -2.35718 0.00361 0.09645 0.04095 0.12794 -2.22924 D96 -0.28665 0.00389 0.09405 0.04673 0.13115 -0.15550 D97 -0.16925 0.00101 -0.04429 0.00045 -0.04356 -0.21282 D98 1.90785 0.00129 -0.04435 0.00339 -0.04047 1.86738 D99 -2.30480 0.00158 -0.04674 0.00918 -0.03726 -2.34206 D100 -2.08905 -0.00678 -0.06068 -0.11892 -0.17046 -2.25951 D101 -0.01195 -0.00649 -0.06074 -0.11598 -0.16736 -0.17931 D102 2.05858 -0.00621 -0.06314 -0.11019 -0.16415 1.89443 Item Value Threshold Converged? Maximum Force 0.024151 0.000450 NO RMS Force 0.003334 0.000300 NO Maximum Displacement 0.731998 0.001800 NO RMS Displacement 0.157376 0.001200 NO Predicted change in Energy=-1.761066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.212429 -2.561095 -0.193981 2 12 0 -3.078548 -0.196129 -0.137585 3 17 0 -0.511579 -0.078745 -0.226670 4 17 0 -2.660290 -2.688199 0.186370 5 6 0 -4.083821 0.110025 -1.958938 6 1 0 -5.062093 0.620064 -1.960746 7 1 0 -3.440557 0.755038 -2.582890 8 1 0 -4.220230 -0.841559 -2.487138 9 6 0 1.019663 -3.709599 -1.461120 10 8 0 0.717416 -2.885019 1.723039 11 8 0 -3.190611 1.213338 1.435437 12 6 0 -0.190243 -3.432601 2.716067 13 1 0 -0.775532 -2.631928 3.182913 14 1 0 -0.890601 -4.035118 2.128136 15 6 0 0.507187 -4.318273 3.737127 16 1 0 1.238695 -3.774311 4.342417 17 1 0 -0.236066 -4.746001 4.421723 18 1 0 1.024601 -5.143785 3.237143 19 6 0 -4.470375 1.895811 1.641158 20 1 0 -5.209256 1.113535 1.859565 21 1 0 -4.389861 2.520655 2.532439 22 6 0 -4.873815 2.761506 0.461387 23 1 0 -5.158171 2.174982 -0.412429 24 1 0 -5.727156 3.385915 0.755878 25 1 0 -4.051644 3.425664 0.171226 26 6 0 -2.031037 1.520024 2.287642 27 1 0 -1.696539 0.554442 2.681222 28 1 0 -1.251930 1.879638 1.612297 29 6 0 -2.255283 2.494993 3.424951 30 1 0 -2.501265 3.506371 3.084729 31 1 0 -3.014486 2.164266 4.141861 32 1 0 -1.304758 2.563042 3.969029 33 6 0 1.663035 -1.804756 2.113447 34 1 0 2.672573 -2.225329 2.224907 35 1 0 1.705155 -1.176951 1.219648 36 6 0 1.270493 -0.995554 3.352337 37 1 0 1.973177 -1.179250 4.167743 38 1 0 1.295163 0.072393 3.107368 39 1 0 0.264092 -1.199410 3.724577 40 1 0 2.022803 -3.812707 -1.017190 41 1 0 0.647124 -4.735280 -1.612839 42 1 0 1.168200 -3.299702 -2.471399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.716300 0.000000 3 Cl 2.500524 2.571195 0.000000 4 Cl 2.480492 2.547607 3.405409 0.000000 5 C 5.023706 2.102767 3.974581 3.802479 0.000000 6 H 6.063041 2.815056 4.919607 4.617723 1.103250 7 H 5.208112 2.648639 3.850439 4.487037 1.104149 8 H 4.927254 2.690802 4.409727 3.604322 1.096866 9 C 2.107784 5.558017 4.129367 4.159270 6.393973 10 O 2.155112 5.010130 3.631387 3.716045 6.751231 11 O 5.076506 2.115078 3.407241 4.130787 3.679254 12 C 3.037828 5.192339 4.473400 3.613120 7.040299 13 H 3.424254 4.718337 4.267747 3.540445 6.700874 14 H 2.832823 4.965726 4.619702 2.952363 6.639506 15 C 4.365677 6.697982 5.892636 5.029704 8.551744 16 H 4.914933 7.177213 6.131657 5.801246 9.117254 17 H 5.106770 7.040478 6.592931 5.296190 8.893764 18 H 4.469132 7.259746 6.325541 5.377317 8.983192 19 C 6.431318 3.078526 4.802053 5.138673 4.037221 20 H 6.533624 3.200585 5.276559 4.873397 4.105436 21 H 7.120989 4.028583 5.423157 5.968888 5.106591 22 C 7.105498 3.511318 5.250671 5.888515 3.675924 23 H 6.851169 3.165840 5.167651 5.499864 2.794632 24 H 8.165866 4.543615 6.338100 6.828241 4.560947 25 H 7.121392 3.762933 4.997125 6.270201 3.941078 26 C 5.110902 3.150267 3.344634 4.745571 4.922952 27 H 4.491764 3.227844 3.203262 4.203311 5.237147 28 H 4.905437 3.272221 2.786607 4.988174 4.889259 29 C 6.544765 4.539997 4.795724 6.125188 6.165865 30 H 7.266558 4.942172 5.270415 6.840941 6.283170 31 H 6.998578 4.887660 5.511778 6.270390 6.525575 32 H 6.691832 5.255819 5.021161 6.612224 6.991514 33 C 3.068166 5.489758 3.631007 4.815105 7.299114 34 H 3.779815 6.540215 4.555972 5.727941 8.282952 35 H 2.755238 5.068324 2.865624 4.733777 6.728444 36 C 4.150464 5.633187 4.101903 5.323481 7.622377 37 H 5.070602 6.709866 5.166816 6.292637 8.711238 38 H 4.484083 5.452630 3.795124 5.639034 7.389339 39 H 4.175687 5.205392 4.179701 4.825703 7.274703 40 H 2.690812 6.314834 4.581538 4.964316 7.318850 41 H 2.734789 6.054825 4.994735 4.285636 6.780752 42 H 2.763749 5.754453 4.270249 4.700533 6.282720 6 7 8 9 10 6 H 0.000000 7 H 1.742027 0.000000 8 H 1.766964 1.779377 0.000000 9 C 7.482203 6.409751 6.060927 0.000000 10 O 7.697961 7.005697 6.803063 3.303053 0.000000 11 O 3.922816 4.052095 4.546352 7.095897 5.670267 12 C 7.876014 7.495319 7.073021 4.357694 1.452514 13 H 7.443607 7.198498 6.871742 5.094226 2.103373 14 H 7.469338 7.186212 6.525795 4.078950 2.018056 15 C 9.373890 9.014754 8.554384 5.258791 2.480919 16 H 9.936817 9.506328 9.221915 5.808029 2.814908 17 H 9.634371 9.465453 8.879785 6.104001 3.413982 18 H 9.863460 9.413104 8.876079 4.912290 2.736584 19 C 3.866701 4.494939 4.959697 8.437136 7.055226 20 H 3.854860 4.795021 4.867688 8.549210 7.150701 21 H 4.924719 5.494104 6.043956 9.166653 7.480690 22 C 3.238511 3.917623 4.701388 8.961267 8.045923 23 H 2.196427 3.110843 3.779375 8.596144 8.042784 24 H 3.933483 4.826741 5.537104 10.038972 9.043922 25 H 3.665747 3.884691 5.030359 8.904756 8.060818 26 C 5.295850 5.127771 5.759180 7.121021 5.222755 27 H 5.734033 5.549119 5.918596 6.535962 4.309894 28 H 5.373128 4.863580 5.746397 6.770937 5.156796 29 C 6.356043 6.366041 7.067276 8.549615 6.377929 30 H 6.351805 6.369773 7.273585 9.226695 7.284503 31 H 6.619597 6.884021 7.377833 9.064769 6.728527 32 H 7.283884 7.124476 7.859604 8.616001 6.230171 33 C 8.228375 7.392888 7.530335 4.101206 1.487811 34 H 9.243431 8.328737 8.463387 4.303716 2.123606 35 H 7.690241 6.683579 6.997352 3.751097 2.036303 36 C 8.422632 7.777242 8.016934 5.531576 2.555501 37 H 9.502154 8.866850 9.097239 6.244674 3.234681 38 H 8.148646 7.434520 7.909068 5.937208 3.316088 39 H 8.000102 7.571554 7.669589 5.810628 2.655737 40 H 8.410440 7.291366 7.068517 1.101815 3.173877 41 H 7.835554 6.913301 6.294172 1.101738 3.815297 42 H 7.378474 6.139543 5.922659 1.100338 4.238925 11 12 13 14 15 11 O 0.000000 12 C 5.676880 0.000000 13 H 4.865423 1.096168 0.000000 14 H 5.772015 1.095075 1.759186 0.000000 15 C 7.040611 1.520982 2.190042 2.150079 0.000000 16 H 7.276395 2.191722 2.589710 3.083012 1.094247 17 H 7.291156 2.153226 2.508980 2.488837 1.097291 18 H 7.837548 2.162294 3.090768 2.475285 1.095066 19 C 1.464885 6.918593 6.043946 6.944627 8.233107 20 H 2.065133 6.825792 5.952953 6.725440 8.106016 21 H 2.085831 7.287782 6.327369 7.442206 8.497252 22 C 2.485714 8.086185 7.300120 8.052213 9.476757 23 H 2.865426 8.118669 7.432388 7.951853 9.564385 24 H 3.408219 8.999550 8.162323 8.963653 10.349367 25 H 2.689609 8.271785 7.516487 8.335763 9.667841 26 C 1.471367 5.300996 4.429052 5.673238 6.529112 27 H 2.053868 4.262235 3.354534 4.692493 5.451118 28 H 2.057600 5.528595 4.800834 5.948191 6.784062 29 C 2.544729 6.316904 5.341682 6.796060 7.358620 30 H 2.907466 7.322982 6.377030 7.770673 8.408416 31 H 2.874023 6.429165 5.379217 6.855533 7.388458 32 H 3.434709 6.225736 5.280697 6.862661 7.119650 33 C 5.755560 2.539226 2.788293 3.390544 3.207817 34 H 6.842851 3.145546 3.601739 3.997613 3.369884 35 H 5.452391 3.304506 3.482122 3.966411 4.200087 36 C 5.334337 2.911664 2.625384 3.925295 3.430913 37 H 6.313056 3.444611 3.261221 4.529592 3.491136 38 H 4.921308 3.826817 3.406880 4.754798 4.505047 39 H 4.795464 2.492119 1.851033 3.452996 3.128348 40 H 7.645665 4.356520 5.183221 4.293072 5.015598 41 H 7.707545 4.597563 5.426534 4.104841 5.368017 42 H 7.391220 5.364032 6.016250 5.092664 6.326154 16 17 18 19 20 16 H 0.000000 17 H 1.767878 0.000000 18 H 1.772830 1.775033 0.000000 19 C 8.487671 8.353118 9.071815 0.000000 20 H 8.463550 8.101323 8.939393 1.097999 0.000000 21 H 8.636160 8.580658 9.410454 1.091464 1.761861 22 C 9.754080 9.672416 10.246450 1.517910 2.187059 23 H 9.945981 9.772213 10.252336 2.183626 2.508233 24 H 10.613914 10.474662 11.157897 2.140942 2.578770 25 H 9.860332 9.970029 10.421303 2.162519 3.088122 26 C 6.553108 6.858520 7.392213 2.551378 3.232578 27 H 5.487555 5.766890 6.339040 3.251949 3.650601 28 H 6.754547 7.268008 7.559840 3.218615 4.038377 29 C 7.235592 7.583060 8.315277 2.906470 3.617295 30 H 8.281148 8.661428 9.342385 2.924926 3.815745 31 H 7.307289 7.453170 8.398830 2.906061 3.336155 32 H 6.838904 7.400618 8.084352 3.985638 4.668620 33 C 3.004582 4.193524 3.580419 7.178856 7.470560 34 H 2.989849 4.431700 3.501117 8.267180 8.567656 35 H 4.088465 5.172982 4.502134 6.910622 7.311970 36 C 2.950044 4.180809 4.157109 6.651743 6.975943 37 H 2.702650 4.203211 4.181310 7.573572 7.884916 38 H 4.040503 5.223898 5.224802 6.222222 6.704361 39 H 2.821648 3.648902 4.046488 6.027951 6.227802 40 H 5.416797 5.962827 4.568099 9.045184 9.211203 41 H 6.061228 6.098858 4.881771 8.986026 8.975712 42 H 6.830689 7.181844 6.000726 8.700575 8.882897 21 22 23 24 25 21 H 0.000000 22 C 2.140438 0.000000 23 H 3.063011 1.090148 0.000000 24 H 2.386043 1.097635 1.776244 0.000000 25 H 2.551227 1.096023 1.768972 1.775033 0.000000 26 C 2.573954 3.599705 4.183100 4.414652 3.491924 27 H 3.337981 4.460256 4.917289 5.288674 4.482245 28 H 3.332293 3.901325 4.409702 4.798956 3.507889 29 C 2.313798 3.963642 4.822308 4.468959 3.831422 30 H 2.200785 3.614656 4.589320 3.980506 3.301316 31 H 2.146837 4.166496 5.033593 4.507314 4.293339 32 H 3.403446 5.008104 5.847782 5.528025 4.765796 33 C 7.451328 8.143124 8.291395 9.132415 7.986681 34 H 8.514512 9.215557 9.361562 10.207818 9.020334 35 H 7.248788 7.705144 7.810530 8.733503 7.444728 36 C 6.713834 7.760516 8.096511 8.654823 7.615233 37 H 7.540011 8.726278 9.115096 9.580015 8.571805 38 H 6.216432 7.231102 7.645612 8.113070 6.960869 39 H 6.076129 7.261910 7.609354 8.107615 7.255562 40 H 9.686775 9.642085 9.369341 10.725008 9.523930 41 H 9.757210 9.538605 9.104623 10.592265 9.584483 42 H 9.476655 9.046846 8.615945 10.132064 8.914077 26 27 28 29 30 26 C 0.000000 27 H 1.095054 0.000000 28 H 1.091980 1.759666 0.000000 29 C 1.514703 2.151992 2.161272 0.000000 30 H 2.191356 3.086145 2.524908 1.095054 0.000000 31 H 2.195529 2.542043 3.096177 1.095322 1.783863 32 H 2.107707 2.417935 2.454388 1.097337 1.761671 33 C 4.972995 4.144264 4.724715 5.963313 6.818568 34 H 6.012948 5.198508 5.712072 6.928586 7.769188 35 H 4.730054 4.087229 4.270978 5.833661 6.565516 36 C 4.285068 3.414112 4.202033 4.961883 5.879210 37 H 5.182141 4.322296 5.127222 5.650812 6.568759 38 H 3.719031 3.060106 3.462521 4.309932 5.119139 39 H 3.837670 2.829957 4.029960 4.481700 5.495541 40 H 7.469508 6.825229 7.073957 8.821662 9.532148 41 H 7.843157 7.205059 7.600332 9.277939 9.995215 42 H 7.490884 7.043483 7.025607 8.947942 9.521458 31 32 33 34 35 31 H 0.000000 32 H 1.764104 0.000000 33 C 6.461177 5.597199 0.000000 34 H 7.435449 6.464489 1.099305 0.000000 35 H 6.479048 5.532288 1.093065 1.745148 0.000000 36 C 5.382272 4.435745 1.530930 2.179283 2.184078 37 H 6.004711 4.978865 2.169695 2.314745 2.960254 38 H 4.900937 3.702078 2.155666 2.820553 2.300530 39 H 4.715667 4.083759 2.217933 3.017002 2.889954 40 H 9.365591 8.751298 3.736601 3.667856 3.471535 41 H 9.701943 9.393221 4.848222 5.013042 4.669488 42 H 9.543847 9.053530 4.847736 5.047050 4.291646 36 37 38 39 40 36 C 0.000000 37 H 1.091968 0.000000 38 H 1.095960 1.775023 0.000000 39 H 1.092229 1.765723 1.749725 0.000000 40 H 5.253103 5.815590 5.712743 5.692692 0.000000 41 H 6.247168 6.915120 6.768606 6.413821 1.760236 42 H 6.263822 7.015876 6.519953 6.604450 1.763022 41 42 41 H 0.000000 42 H 1.752008 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.909001 -1.385325 -0.394971 2 12 0 -1.742191 -1.162879 0.260929 3 17 0 -0.103805 -0.556729 -1.625688 4 17 0 0.392297 -1.705426 1.541517 5 6 0 -2.857663 -2.924523 -0.011031 6 1 0 -3.890055 -2.979029 0.374140 7 1 0 -2.965689 -3.078273 -1.099074 8 1 0 -2.319082 -3.787468 0.399299 9 6 0 3.428888 -2.639664 -1.142853 10 8 0 2.997661 0.436168 -0.018817 11 8 0 -2.659479 0.742397 0.215533 12 6 0 2.899394 0.889810 1.357536 13 1 0 1.975882 1.460938 1.507614 14 1 0 2.795885 -0.036254 1.932760 15 6 0 4.134917 1.642613 1.826745 16 1 0 4.304126 2.569957 1.271067 17 1 0 4.024338 1.907119 2.885922 18 1 0 5.026768 1.015618 1.723553 19 6 0 -3.996751 0.862520 0.801331 20 1 0 -3.900942 0.578891 1.857729 21 1 0 -4.292715 1.912771 0.775402 22 6 0 -5.037711 0.034050 0.070515 23 1 0 -4.905311 -1.037164 0.223457 24 1 0 -6.034221 0.318156 0.432529 25 1 0 -4.999682 0.230088 -1.007163 26 6 0 -1.999416 1.907940 -0.393357 27 1 0 -1.024467 1.980043 0.100017 28 1 0 -1.813951 1.635063 -1.434300 29 6 0 -2.727296 3.233114 -0.301548 30 1 0 -3.669525 3.247955 -0.859337 31 1 0 -2.915470 3.558910 0.727130 32 1 0 -2.070881 3.981784 -0.762806 33 6 0 2.895977 1.426728 -1.124273 34 1 0 3.897221 1.620513 -1.534673 35 1 0 2.362712 0.875456 -1.903067 36 6 0 2.186958 2.738220 -0.776382 37 1 0 2.890970 3.572515 -0.803104 38 1 0 1.397573 2.926960 -1.512844 39 1 0 1.699033 2.742306 0.200796 40 1 0 4.233697 -2.031515 -1.586061 41 1 0 3.905995 -3.253481 -0.362197 42 1 0 3.112482 -3.350149 -1.921211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4154403 0.2082139 0.1702493 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 940.3605394538 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8449 LenP2D= 22891. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.98D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.018262 -0.000077 -0.011730 Ang= 2.49 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.963967062 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0427 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8449 LenP2D= 22891. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.006238684 -0.003872741 -0.003987295 2 12 0.007767242 -0.001464471 -0.007984471 3 17 0.000024427 0.001011445 0.001696262 4 17 -0.002347452 0.001052087 0.006616112 5 6 -0.003724779 0.009084762 0.002755303 6 1 0.000938299 -0.003771951 0.000293422 7 1 -0.000247191 -0.003722133 -0.000350782 8 1 0.000663307 0.000752027 -0.000593812 9 6 -0.001302024 -0.000017945 -0.002482600 10 8 -0.003596814 0.012952473 0.004492102 11 8 -0.006621721 -0.001601169 -0.000571044 12 6 0.003642937 -0.006235859 -0.002270426 13 1 0.000605980 -0.002623214 -0.000312510 14 1 0.000140916 0.001566120 0.000733680 15 6 0.000938292 -0.000832053 0.001135836 16 1 -0.000179384 0.000998849 -0.000254387 17 1 0.000605431 0.000549066 -0.001113736 18 1 -0.000395610 0.000993988 0.000201670 19 6 0.002713752 -0.000698153 0.005959330 20 1 0.000267461 0.001377075 -0.001892760 21 1 -0.000237731 -0.002553158 -0.000564893 22 6 0.000908897 0.002408022 -0.002157176 23 1 0.000759421 -0.000994358 -0.000256828 24 1 0.000579818 -0.001153020 -0.000549418 25 1 -0.000947554 -0.000041160 0.001116251 26 6 -0.001034069 -0.002121677 -0.003686544 27 1 -0.000395001 0.000976508 0.000390802 28 1 -0.000203128 0.000548000 0.000839551 29 6 0.001615246 0.001913042 0.003074548 30 1 -0.000152754 -0.001044008 -0.000236906 31 1 0.000848795 -0.000295269 -0.000818507 32 1 -0.001056168 0.000322022 -0.000385929 33 6 -0.003472860 -0.008300472 -0.004598957 34 1 -0.006164729 -0.005591221 0.001504020 35 1 -0.001715241 0.001867650 0.002276826 36 6 0.002895287 0.007611905 -0.001651945 37 1 -0.001221838 0.000739158 0.001869997 38 1 0.001369312 -0.001096766 0.001695520 39 1 0.002017392 0.000012209 -0.001672412 40 1 -0.000600378 -0.000107955 -0.000895726 41 1 0.000320784 0.001126890 0.001092423 42 1 -0.000245253 0.000275454 0.001545407 ------------------------------------------------------------------- Cartesian Forces: Max 0.012952473 RMS 0.002965525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015697520 RMS 0.002225009 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.67D-02 DEPred=-1.76D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 7.37D-01 DXNew= 4.0363D+00 2.2107D+00 Trust test= 9.50D-01 RLast= 7.37D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00769 Eigenvalues --- 0.00769 0.00792 0.01207 0.01295 0.01295 Eigenvalues --- 0.01326 0.01477 0.01814 0.01827 0.01956 Eigenvalues --- 0.03120 0.03829 0.04015 0.04154 0.04285 Eigenvalues --- 0.04511 0.04921 0.04983 0.05109 0.05216 Eigenvalues --- 0.05273 0.05277 0.05296 0.05328 0.05366 Eigenvalues --- 0.05569 0.05608 0.05613 0.05678 0.05718 Eigenvalues --- 0.05826 0.05845 0.06078 0.07774 0.09772 Eigenvalues --- 0.09818 0.10373 0.10642 0.10786 0.11072 Eigenvalues --- 0.11174 0.11602 0.12621 0.12738 0.12973 Eigenvalues --- 0.13085 0.13121 0.13327 0.13782 0.14135 Eigenvalues --- 0.14367 0.14416 0.15480 0.15876 0.15966 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16018 0.16091 Eigenvalues --- 0.16677 0.16991 0.19745 0.20418 0.20622 Eigenvalues --- 0.21694 0.22030 0.22549 0.24471 0.25295 Eigenvalues --- 0.28517 0.28541 0.28546 0.29533 0.36234 Eigenvalues --- 0.37045 0.37176 0.37210 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 --- 0.37230 0.37230 0.37254 0.37357 0.37801 Eigenvalues --- 0.39546 0.40861 0.41061 0.51106 0.58727 RFO step: Lambda=-1.11455768D-02 EMin= 2.35410753D-03 Quartic linear search produced a step of 0.21932. Iteration 1 RMS(Cart)= 0.13358529 RMS(Int)= 0.00640110 Iteration 2 RMS(Cart)= 0.01328856 RMS(Int)= 0.00114655 Iteration 3 RMS(Cart)= 0.00010230 RMS(Int)= 0.00114577 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00114577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72531 0.00001 0.01031 0.01266 0.02360 4.74890 R2 4.68745 0.00012 0.00915 0.01165 0.02118 4.70863 R3 3.98313 -0.00132 -0.00720 -0.01207 -0.01928 3.96386 R4 4.07257 -0.00053 0.00688 -0.00018 0.00670 4.07927 R5 4.85885 0.00017 0.01276 -0.00185 0.01042 4.86928 R6 4.81428 -0.00094 0.00882 -0.01153 -0.00321 4.81107 R7 3.97365 -0.00035 0.00111 -0.00330 -0.00219 3.97146 R8 3.99692 -0.00162 0.00697 -0.00801 -0.00104 3.99588 R9 2.08484 -0.00257 -0.00265 -0.00859 -0.01124 2.07360 R10 2.08654 -0.00213 -0.00118 -0.00670 -0.00788 2.07866 R11 2.07278 -0.00044 -0.00119 -0.00152 -0.00271 2.07006 R12 2.08213 -0.00090 0.00050 -0.00274 -0.00224 2.07989 R13 2.08198 -0.00130 -0.00003 -0.00397 -0.00400 2.07799 R14 2.07934 -0.00135 -0.00038 -0.00428 -0.00466 2.07467 R15 2.74485 -0.00253 -0.00034 -0.00588 -0.00623 2.73863 R16 2.81156 -0.00759 -0.01563 -0.02073 -0.03636 2.77519 R17 2.76823 -0.00407 -0.00009 -0.01073 -0.01082 2.75741 R18 2.78048 -0.00070 -0.00319 0.00060 -0.00259 2.77789 R19 2.07146 -0.00237 -0.00127 -0.00749 -0.00876 2.06270 R20 2.06939 -0.00135 -0.00061 -0.00428 -0.00489 2.06451 R21 2.87424 -0.00056 -0.00049 -0.00128 -0.00177 2.87247 R22 2.06783 0.00024 -0.00076 -0.00003 -0.00079 2.06704 R23 2.07358 -0.00132 -0.00018 -0.00412 -0.00430 2.06928 R24 2.06938 -0.00103 -0.00031 -0.00320 -0.00351 2.06587 R25 2.07492 -0.00154 -0.00032 -0.00469 -0.00501 2.06991 R26 2.06257 -0.00194 0.00051 -0.00543 -0.00493 2.05764 R27 2.86843 0.00121 -0.00193 0.00458 0.00265 2.87109 R28 2.06008 0.00054 -0.00100 0.00111 0.00011 2.06019 R29 2.07423 -0.00125 -0.00005 -0.00378 -0.00383 2.07040 R30 2.07118 -0.00103 -0.00013 -0.00321 -0.00334 2.06784 R31 2.06935 -0.00084 0.00037 -0.00261 -0.00223 2.06712 R32 2.06354 -0.00048 0.00044 -0.00164 -0.00120 2.06234 R33 2.86237 0.00161 -0.00174 0.00738 0.00565 2.86802 R34 2.06935 -0.00085 -0.00026 -0.00269 -0.00295 2.06640 R35 2.06986 -0.00104 -0.00029 -0.00326 -0.00355 2.06631 R36 2.07367 -0.00108 0.00012 -0.00322 -0.00310 2.07057 R37 2.07738 -0.00337 0.00389 -0.00665 -0.00276 2.07463 R38 2.06559 -0.00085 0.00161 -0.00210 -0.00050 2.06510 R39 2.89304 0.00272 -0.01061 0.00543 -0.00519 2.88785 R40 2.06352 0.00048 0.00087 0.00197 0.00284 2.06636 R41 2.07106 -0.00141 -0.00009 -0.00445 -0.00453 2.06653 R42 2.06401 -0.00244 -0.00239 -0.00801 -0.01040 2.05361 A1 1.50556 0.00045 0.00824 0.00647 0.01433 1.51989 A2 2.21805 0.00013 -0.00315 -0.00078 -0.00376 2.21429 A3 1.78489 -0.00314 -0.01082 -0.01642 -0.02738 1.75751 A4 2.26675 -0.00052 -0.00588 -0.00843 -0.01397 2.25278 A5 1.85635 -0.00372 -0.01455 -0.02617 -0.04057 1.81578 A6 1.77282 0.00486 0.01951 0.03405 0.05365 1.82647 A7 1.45570 0.00059 0.00756 0.01322 0.02087 1.47657 A8 2.02709 0.00162 0.00596 0.02748 0.03156 2.05866 A9 1.61906 0.00038 0.00689 0.03387 0.04427 1.66333 A10 1.90822 0.00469 0.01165 0.03374 0.04205 1.95027 A11 2.17243 -0.00547 -0.01850 -0.05965 -0.08015 2.09228 A12 2.11980 -0.00082 -0.00238 -0.01269 -0.01870 2.10109 A13 1.64453 -0.00090 -0.00943 -0.01658 -0.02786 1.61667 A14 1.66332 -0.00068 -0.00842 -0.01442 -0.02482 1.63850 A15 2.08592 0.00021 0.01081 0.00690 0.01750 2.10342 A16 1.87130 0.00103 -0.00015 0.00951 0.00865 1.87995 A17 1.92863 -0.00021 -0.02091 -0.01309 -0.03403 1.89460 A18 1.81893 0.00120 0.00339 0.02068 0.02333 1.84227 A19 1.86503 -0.00069 0.00567 -0.00709 -0.00111 1.86393 A20 1.88297 -0.00170 0.00278 -0.01779 -0.01554 1.86743 A21 1.91874 0.00104 0.00169 0.00741 0.00911 1.92785 A22 1.97404 -0.00076 0.00122 -0.00456 -0.00334 1.97069 A23 2.01296 -0.00094 0.00234 -0.00551 -0.00318 2.00978 A24 1.85065 -0.00019 -0.00293 -0.00207 -0.00499 1.84566 A25 1.85656 -0.00016 -0.00261 -0.00220 -0.00481 1.85174 A26 1.84005 0.00107 -0.00038 0.00710 0.00671 1.84676 A27 1.97706 0.00213 0.00692 0.03589 0.03855 2.01561 A28 1.98069 -0.00200 -0.00846 0.01038 -0.00418 1.97650 A29 2.08460 0.00279 0.01643 0.04411 0.05732 2.14192 A30 2.05014 -0.00018 0.00678 -0.00213 0.00461 2.05475 A31 2.12692 -0.00034 -0.00767 -0.00554 -0.01326 2.11367 A32 2.10604 0.00052 0.00104 0.00771 0.00872 2.11476 A33 1.92778 0.00232 0.00058 0.01072 0.01118 1.93897 A34 1.81318 0.00056 -0.00284 0.00388 0.00109 1.81427 A35 1.97353 -0.00329 0.00261 -0.01335 -0.01077 1.96277 A36 1.86404 -0.00088 -0.00385 -0.00589 -0.00971 1.85432 A37 1.96520 -0.00059 0.00384 -0.00965 -0.00582 1.95938 A38 1.91059 0.00212 -0.00122 0.01606 0.01489 1.92548 A39 1.96970 -0.00135 0.00201 -0.00825 -0.00624 1.96346 A40 1.91264 -0.00021 0.00018 -0.00129 -0.00111 1.91153 A41 1.92742 -0.00005 -0.00052 -0.00009 -0.00061 1.92681 A42 1.87704 0.00072 -0.00055 0.00325 0.00269 1.87973 A43 1.88750 0.00067 -0.00056 0.00382 0.00326 1.89076 A44 1.88710 0.00031 -0.00068 0.00314 0.00246 1.88956 A45 1.85866 0.00148 0.00014 -0.00130 -0.00135 1.85731 A46 1.89330 0.00157 -0.00107 0.01291 0.01194 1.90524 A47 1.97007 -0.00457 0.00229 -0.02323 -0.02100 1.94908 A48 1.87033 -0.00061 -0.00184 0.00219 0.00035 1.87068 A49 1.96283 0.00042 0.00172 -0.00462 -0.00307 1.95977 A50 1.90476 0.00190 -0.00147 0.01546 0.01407 1.91883 A51 1.96653 -0.00115 -0.00054 -0.00737 -0.00791 1.95861 A52 1.89921 0.00029 -0.00057 0.00219 0.00161 1.90082 A53 1.93049 -0.00023 0.00039 -0.00173 -0.00135 1.92914 A54 1.89476 0.00045 0.00080 0.00313 0.00392 1.89869 A55 1.88545 0.00068 0.00089 0.00404 0.00492 1.89037 A56 1.88546 0.00001 -0.00097 0.00009 -0.00088 1.88458 A57 1.83912 0.00016 0.00116 0.00152 0.00270 1.84181 A58 1.84702 -0.00007 0.00125 -0.00151 -0.00024 1.84678 A59 2.04022 0.00122 -0.00276 0.01297 0.01022 2.05044 A60 1.86997 0.00052 -0.00100 0.00231 0.00126 1.87123 A61 1.92082 -0.00090 0.00048 -0.00723 -0.00679 1.91404 A62 1.93694 -0.00087 0.00096 -0.00800 -0.00706 1.92988 A63 1.97628 -0.00069 -0.00047 -0.00382 -0.00430 1.97198 A64 1.98199 -0.00077 -0.00095 -0.00461 -0.00556 1.97644 A65 1.85872 0.00085 0.00311 0.00480 0.00793 1.86665 A66 1.90342 0.00064 0.00089 0.00331 0.00418 1.90761 A67 1.86643 0.00007 -0.00141 0.00101 -0.00039 1.86604 A68 1.86983 -0.00001 -0.00125 -0.00017 -0.00140 1.86844 A69 1.90975 -0.01147 0.02454 -0.05240 -0.02852 1.88123 A70 1.79974 -0.00151 -0.01071 0.00262 -0.01319 1.78655 A71 2.01879 0.01570 -0.02367 0.07692 0.05046 2.06926 A72 1.84134 0.00422 0.02079 0.02438 0.04714 1.88848 A73 1.93440 -0.00044 0.02479 0.00206 0.02791 1.96231 A74 1.94766 -0.00760 -0.02526 -0.05842 -0.08669 1.86098 A75 1.92876 0.00307 0.00301 0.02187 0.02481 1.95357 A76 1.90541 0.00124 0.00609 0.00858 0.01459 1.92000 A77 1.99698 -0.00218 -0.00664 -0.01569 -0.02217 1.97481 A78 1.89267 -0.00192 -0.00392 -0.01252 -0.01673 1.87594 A79 1.88289 -0.00082 0.00082 -0.00613 -0.00516 1.87773 A80 1.85333 0.00043 0.00043 0.00270 0.00327 1.85660 D1 -0.11943 -0.00229 -0.01096 -0.04753 -0.05854 -0.17798 D2 2.30854 -0.00247 -0.01315 -0.05356 -0.06656 2.24198 D3 -1.96849 0.00140 0.00202 -0.02219 -0.02010 -1.98859 D4 0.12074 0.00235 0.01113 0.04828 0.05964 0.18038 D5 -2.27253 0.00204 0.01106 0.04876 0.06012 -2.21241 D6 1.89567 -0.00078 0.00253 0.03318 0.03533 1.93100 D7 1.57278 -0.00013 -0.00110 -0.00287 -0.00392 1.56886 D8 -2.64558 -0.00015 -0.00287 -0.00337 -0.00620 -2.65177 D9 -0.52564 -0.00006 -0.00058 -0.00178 -0.00231 -0.52795 D10 -2.58692 0.00020 0.00188 -0.00343 -0.00151 -2.58844 D11 -0.52209 0.00018 0.00011 -0.00393 -0.00379 -0.52588 D12 1.59785 0.00027 0.00240 -0.00235 0.00009 1.59794 D13 -0.43883 -0.00039 -0.00258 -0.01145 -0.01412 -0.45295 D14 1.62601 -0.00041 -0.00435 -0.01196 -0.01640 1.60960 D15 -2.53724 -0.00032 -0.00206 -0.01037 -0.01252 -2.54976 D16 1.82355 0.00122 0.01099 0.04640 0.05699 1.88054 D17 -0.62654 -0.00347 -0.01303 -0.08067 -0.09218 -0.71872 D18 0.25845 0.00246 0.00913 0.04995 0.05744 0.31589 D19 -2.19164 -0.00223 -0.01489 -0.07711 -0.09173 -2.28337 D20 -2.14865 0.00221 0.01199 0.05409 0.06525 -2.08340 D21 1.68445 -0.00248 -0.01203 -0.07297 -0.08392 1.60053 D22 0.11680 0.00226 0.01070 0.04691 0.05790 0.17470 D23 -1.77392 -0.00332 -0.00563 0.00185 -0.00234 -1.77625 D24 2.28784 -0.00330 -0.00943 -0.01705 -0.02592 2.26191 D25 -0.11793 -0.00228 -0.01082 -0.04738 -0.05850 -0.17643 D26 1.89681 -0.00018 -0.00236 -0.01253 -0.01407 1.88274 D27 -1.66826 -0.00386 -0.02860 -0.10554 -0.13173 -1.80000 D28 -2.54677 -0.00052 -0.00509 -0.02896 -0.03430 -2.58107 D29 -0.48567 0.00204 0.00582 0.01057 0.01643 -0.46924 D30 1.56217 0.00049 -0.00310 -0.01230 -0.01517 1.54700 D31 2.12898 -0.00418 -0.02124 -0.07161 -0.09476 2.03422 D32 -2.09310 -0.00162 -0.01033 -0.03209 -0.04403 -2.13714 D33 -0.04526 -0.00317 -0.01925 -0.05496 -0.07563 -0.12089 D34 -0.60421 0.00077 0.00763 0.03204 0.04107 -0.56314 D35 1.45689 0.00332 0.01855 0.07157 0.09180 1.54869 D36 -2.77845 0.00178 0.00963 0.04870 0.06020 -2.71825 D37 2.79492 0.00008 0.00107 -0.00400 -0.00128 2.79364 D38 -0.33301 -0.00002 -0.00524 -0.00702 -0.01055 -0.34356 D39 -2.02398 0.00119 0.01714 0.03672 0.04953 -1.97445 D40 1.13127 0.00109 0.01083 0.03370 0.04027 1.17154 D41 0.64573 -0.00188 -0.01052 -0.05858 -0.06652 0.57920 D42 -2.48220 -0.00198 -0.01684 -0.06161 -0.07579 -2.55800 D43 -1.45502 -0.00145 -0.00812 -0.03512 -0.04510 -1.50013 D44 0.53824 -0.00115 -0.01381 -0.03519 -0.05084 0.48740 D45 2.60801 0.00005 -0.01567 -0.02034 -0.03784 2.57017 D46 0.95022 0.00147 0.00505 0.08553 0.09239 1.04261 D47 2.94348 0.00176 -0.00065 0.08545 0.08665 3.03014 D48 -1.26993 0.00297 -0.00251 0.10030 0.09965 -1.17028 D49 -2.06649 0.00134 0.00459 -0.00198 0.00203 -2.06446 D50 -0.11331 0.00090 0.03248 0.00624 0.03787 -0.07544 D51 2.01754 -0.00063 -0.03253 -0.02060 -0.05229 1.96525 D52 1.81288 -0.00321 -0.01573 -0.13290 -0.14882 1.66406 D53 -2.51713 -0.00365 0.01216 -0.12469 -0.11298 -2.63011 D54 -0.38628 -0.00517 -0.05285 -0.15153 -0.20314 -0.58942 D55 1.05164 -0.00205 -0.01552 -0.06306 -0.07865 0.97299 D56 3.05964 -0.00124 -0.01810 -0.05494 -0.07313 2.98652 D57 -1.11043 -0.00070 -0.01921 -0.04145 -0.06081 -1.17124 D58 -2.10344 -0.00196 -0.00951 -0.06018 -0.06956 -2.17300 D59 -0.09544 -0.00115 -0.01209 -0.05207 -0.06403 -0.15947 D60 2.01767 -0.00061 -0.01320 -0.03857 -0.05172 1.96595 D61 -0.94987 -0.00011 0.00471 0.00714 0.01180 -0.93807 D62 1.02770 0.00051 0.00460 0.00974 0.01427 1.04197 D63 -3.08903 0.00014 0.00498 0.00690 0.01181 -3.07723 D64 2.20581 -0.00021 -0.00192 0.00410 0.00225 2.20806 D65 -2.09980 0.00041 -0.00204 0.00670 0.00472 -2.09508 D66 0.06665 0.00004 -0.00166 0.00386 0.00226 0.06891 D67 1.10705 0.00008 0.00410 0.00623 0.01037 1.11742 D68 -3.08494 -0.00004 0.00483 0.00408 0.00896 -3.07598 D69 -1.00791 0.00019 0.00379 0.00708 0.01092 -0.99699 D70 -1.09326 0.00012 -0.00182 0.01063 0.00876 -1.08450 D71 0.99794 0.00000 -0.00109 0.00848 0.00735 1.00529 D72 3.07497 0.00023 -0.00213 0.01148 0.00931 3.08428 D73 3.11937 0.00017 0.00137 0.01337 0.01473 3.13410 D74 -1.07262 0.00006 0.00210 0.01122 0.01332 -1.05929 D75 1.00441 0.00028 0.00107 0.01422 0.01528 1.01969 D76 1.22868 -0.00103 -0.00323 -0.05026 -0.05343 1.17526 D77 -2.95221 -0.00100 -0.00297 -0.04954 -0.05246 -3.00466 D78 -0.88364 -0.00094 -0.00428 -0.04912 -0.05334 -0.93698 D79 -0.87484 0.00006 -0.00629 -0.02824 -0.03456 -0.90940 D80 1.22745 0.00009 -0.00603 -0.02752 -0.03359 1.19386 D81 -2.98717 0.00014 -0.00733 -0.02710 -0.03447 -3.02164 D82 -2.94792 -0.00070 -0.00410 -0.03833 -0.04244 -2.99036 D83 -0.84562 -0.00067 -0.00384 -0.03762 -0.04147 -0.88709 D84 1.22295 -0.00061 -0.00514 -0.03719 -0.04236 1.18059 D85 -1.13907 0.00047 0.00134 0.01653 0.01787 -1.12120 D86 1.04413 0.00012 0.00138 0.01405 0.01545 1.05958 D87 3.09780 0.00023 0.00134 0.01437 0.01571 3.11351 D88 3.04783 0.00010 0.00139 0.01099 0.01240 3.06023 D89 -1.05215 -0.00025 0.00143 0.00851 0.00998 -1.04217 D90 1.00152 -0.00014 0.00139 0.00883 0.01024 1.01176 D91 0.98093 0.00057 0.00174 0.01770 0.01941 1.00034 D92 -3.11905 0.00022 0.00178 0.01522 0.01699 -3.10206 D93 -1.06538 0.00033 0.00174 0.01554 0.01725 -1.04813 D94 1.97374 -0.00302 0.02738 -0.04865 -0.02215 1.95159 D95 -2.22924 -0.00274 0.02806 -0.04540 -0.01799 -2.24723 D96 -0.15550 -0.00273 0.02876 -0.04602 -0.01802 -0.17352 D97 -0.21282 0.00044 -0.00955 -0.04056 -0.05109 -0.26391 D98 1.86738 0.00071 -0.00888 -0.03731 -0.04693 1.82045 D99 -2.34206 0.00073 -0.00817 -0.03793 -0.04696 -2.38902 D100 -2.25951 0.00025 -0.03739 -0.03536 -0.07124 -2.33075 D101 -0.17931 0.00053 -0.03671 -0.03211 -0.06708 -0.24639 D102 1.89443 0.00055 -0.03600 -0.03273 -0.06711 1.82732 Item Value Threshold Converged? Maximum Force 0.015698 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.693709 0.001800 NO RMS Displacement 0.140287 0.001200 NO Predicted change in Energy=-8.007240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.231323 -2.564346 -0.156760 2 12 0 -3.008115 -0.148240 -0.176388 3 17 0 -0.432985 -0.059717 -0.193972 4 17 0 -2.679940 -2.627505 0.300255 5 6 0 -4.017109 0.168469 -1.992532 6 1 0 -5.002788 0.650477 -2.005646 7 1 0 -3.373905 0.795016 -2.627896 8 1 0 -4.129104 -0.794977 -2.501646 9 6 0 0.901622 -3.755237 -1.459860 10 8 0 0.670888 -2.864967 1.781137 11 8 0 -3.239400 1.211052 1.426755 12 6 0 -0.199302 -3.429273 2.793343 13 1 0 -0.772992 -2.649373 3.297404 14 1 0 -0.920536 -4.018283 2.222009 15 6 0 0.549649 -4.317723 3.773275 16 1 0 1.288169 -3.763968 4.360136 17 1 0 -0.160431 -4.770248 4.473321 18 1 0 1.065674 -5.121364 3.241310 19 6 0 -4.533457 1.867952 1.578564 20 1 0 -5.279846 1.069254 1.647632 21 1 0 -4.551543 2.407745 2.524030 22 6 0 -4.815987 2.822943 0.431182 23 1 0 -4.956547 2.300257 -0.515175 24 1 0 -5.724287 3.391946 0.658292 25 1 0 -3.992857 3.534061 0.312192 26 6 0 -2.132075 1.488499 2.352895 27 1 0 -1.808590 0.511521 2.723609 28 1 0 -1.322289 1.884894 1.737956 29 6 0 -2.413303 2.411714 3.524206 30 1 0 -2.663277 3.430259 3.214675 31 1 0 -3.192672 2.035611 4.192599 32 1 0 -1.489812 2.474265 4.110555 33 6 0 1.717503 -1.882753 2.091863 34 1 0 2.661269 -2.428243 2.222284 35 1 0 1.781045 -1.307434 1.164939 36 6 0 1.465415 -0.876905 3.214392 37 1 0 2.115202 -1.054765 4.075683 38 1 0 1.662258 0.138180 2.858401 39 1 0 0.438818 -0.882898 3.570807 40 1 0 1.918956 -3.897431 -1.064643 41 1 0 0.486641 -4.765663 -1.586358 42 1 0 1.022565 -3.352401 -2.473969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.680833 0.000000 3 Cl 2.513011 2.576711 0.000000 4 Cl 2.491702 2.545907 3.447695 0.000000 5 C 5.017023 2.101607 4.016569 3.855173 0.000000 6 H 6.043207 2.821853 4.966853 4.632274 1.097299 7 H 5.221844 2.652060 3.911977 4.557335 1.099982 8 H 4.880764 2.661148 4.418966 3.648134 1.095431 9 C 2.097583 5.472090 4.128016 4.146972 6.314517 10 O 2.158657 4.974693 3.604028 3.671165 6.739408 11 O 5.080323 2.114529 3.481031 4.039370 3.658323 12 C 3.074448 5.241557 4.509166 3.607199 7.100986 13 H 3.497411 4.828942 4.360234 3.552440 6.815274 14 H 2.871844 5.008746 4.663145 2.953457 6.699255 15 C 4.373719 6.755895 5.902138 5.034774 8.615435 16 H 4.914296 7.218837 6.117496 5.789653 9.163320 17 H 5.129198 7.147871 6.636793 5.324824 9.004007 18 H 4.446056 7.280685 6.298207 5.375757 9.011666 19 C 6.415994 3.077589 4.865353 5.027796 3.988431 20 H 6.476609 3.157547 5.306424 4.716032 3.956856 21 H 7.111444 4.025852 5.517103 5.813932 5.069448 22 C 7.098430 3.530647 5.283109 5.855528 3.682231 23 H 6.791213 3.147427 5.112266 5.489143 2.758559 24 H 8.143365 4.539515 6.374810 6.755000 4.509116 25 H 7.180503 3.842885 5.083711 6.299903 4.079160 26 C 5.131938 3.137457 3.430804 4.631952 4.917171 27 H 4.499473 3.206888 3.275803 4.060219 5.218930 28 H 4.957408 3.261955 2.881791 4.926656 4.911691 29 C 6.562906 4.538895 4.884105 5.988212 6.167556 30 H 7.294948 4.942052 5.364048 6.722397 6.291831 31 H 6.989000 4.887874 5.590016 6.095726 6.513199 32 H 6.721709 5.249824 5.105576 6.477873 6.996542 33 C 3.052670 5.521319 3.629477 4.806456 7.333183 34 H 3.747728 6.564599 4.585043 5.680002 8.313142 35 H 2.715942 5.106754 2.881903 4.731876 6.765094 36 C 4.134131 5.660460 3.986059 5.361041 7.633016 37 H 5.069378 6.719395 5.070832 6.302440 8.713482 38 H 4.469955 5.577128 3.707585 5.748722 7.469115 39 H 4.143805 5.144176 3.951106 4.844256 7.204957 40 H 2.687948 6.254715 4.584511 4.962409 7.254612 41 H 2.721216 5.960028 4.993033 4.261252 6.692862 42 H 2.750040 5.638431 4.261312 4.682984 6.166573 6 7 8 9 10 6 H 0.000000 7 H 1.749670 0.000000 8 H 1.760306 1.764750 0.000000 9 C 7.387168 6.352106 5.929305 0.000000 10 O 7.673895 7.013943 6.757737 3.368958 0.000000 11 O 3.899379 4.078157 4.499784 7.081288 5.659494 12 C 7.921372 7.570506 7.100688 4.405454 1.449219 13 H 7.543376 7.330604 6.952069 5.163219 2.104837 14 H 7.505676 7.260058 6.557250 4.116505 2.014234 15 C 9.429130 9.083467 8.583420 5.275034 2.468565 16 H 9.979311 9.557817 9.232866 5.832826 2.800086 17 H 9.737027 9.577362 8.955630 6.112351 3.401330 18 H 9.882860 9.442510 8.870450 4.898389 2.716485 19 C 3.814325 4.493334 4.889050 8.390016 7.037526 20 H 3.687624 4.689131 4.692129 8.434617 7.134925 21 H 4.879505 5.525401 5.974387 9.142797 7.458362 22 C 3.269959 3.943354 4.707721 8.918494 8.017511 23 H 2.223829 3.038765 3.769775 8.478183 7.976253 24 H 3.890087 4.802850 5.482713 9.973538 9.017095 25 H 3.835021 4.065659 5.164961 8.957117 8.053314 26 C 5.285845 5.179898 5.724418 7.158016 5.209239 27 H 5.708596 5.582937 5.864726 6.561394 4.293802 28 H 5.392997 4.945465 5.747534 6.854406 5.151290 29 C 6.355050 6.433104 7.038305 8.594239 6.355619 30 H 6.360208 6.448653 7.257933 9.283918 7.266468 31 H 6.604041 6.934772 7.328168 9.069038 6.690135 32 H 7.285267 7.195582 7.834221 8.692248 6.213067 33 C 8.268563 7.441035 7.514412 4.097145 1.468569 34 H 9.278560 8.386714 8.431622 4.291324 2.084935 35 H 7.739923 6.736424 6.973974 3.695226 2.009491 36 C 8.450996 7.768312 7.998653 5.518269 2.576409 37 H 9.516102 8.859456 9.073043 6.277544 3.260033 38 H 8.267057 7.476217 7.946116 5.863842 3.340988 39 H 7.940979 7.468345 7.599232 5.811380 2.680555 40 H 8.335436 7.244115 6.947606 1.100629 3.274464 41 H 7.722966 6.849071 6.157045 1.099623 3.871255 42 H 7.248947 6.045967 5.751598 1.097871 4.297347 11 12 13 14 15 11 O 0.000000 12 C 5.713351 0.000000 13 H 4.948271 1.091532 0.000000 14 H 5.775423 1.092490 1.747043 0.000000 15 C 7.101437 1.520045 2.181564 2.158132 0.000000 16 H 7.338558 2.186191 2.572957 3.084582 1.093829 17 H 7.384955 2.149895 2.501224 2.492311 1.095015 18 H 7.869292 2.159632 3.081327 2.490139 1.093210 19 C 1.459160 6.951344 6.123867 6.936497 8.301645 20 H 2.057258 6.881957 6.071381 6.724324 8.217110 21 H 2.087536 7.285967 6.360032 7.387102 8.533153 22 C 2.464748 8.123040 7.382905 8.073659 9.536705 23 H 2.811770 8.148938 7.519091 7.981573 9.618038 24 H 3.394333 9.033988 8.244864 8.968430 10.416544 25 H 2.684458 8.308741 7.583790 8.374034 9.708963 26 C 1.469995 5.302272 4.456590 5.640001 6.551438 27 H 2.053873 4.257292 3.375346 4.643207 5.475828 28 H 2.055778 5.533110 4.826301 5.936599 6.791107 29 C 2.554081 6.289125 5.325098 6.728220 7.357068 30 H 2.907483 7.300813 6.367256 7.713839 8.406316 31 H 2.886516 6.386168 5.348393 6.759842 7.385503 32 H 3.443770 6.184838 5.237052 6.785563 7.099595 33 C 5.880892 2.560847 2.871167 3.396568 3.181211 34 H 6.978197 3.083997 3.605403 3.918872 3.230270 35 H 5.622827 3.328014 3.587662 3.970471 4.169124 36 C 5.448899 3.076223 2.856396 4.067658 3.604192 37 H 6.389250 3.555223 3.389714 4.629714 3.631707 38 H 5.217942 4.024471 3.727415 4.934776 4.682944 39 H 4.744563 2.737823 2.159553 3.673928 3.442572 40 H 7.675434 4.426087 5.275575 4.345043 5.045503 41 H 7.660506 4.630145 5.469597 4.128242 5.378689 42 H 7.362411 5.407721 6.084983 5.125548 6.339049 16 17 18 19 20 16 H 0.000000 17 H 1.767442 0.000000 18 H 1.773076 1.773264 0.000000 19 C 8.564287 8.459827 9.108542 0.000000 20 H 8.593983 8.263941 9.007174 1.095347 0.000000 21 H 8.692731 8.637430 9.420993 1.088857 1.757855 22 C 9.802285 9.781085 10.276320 1.519314 2.184110 23 H 9.976972 9.893425 10.269312 2.179365 2.509506 24 H 10.681072 10.589257 11.191604 2.141853 2.563439 25 H 9.876047 10.048085 10.444369 2.161449 3.084641 26 C 6.581451 6.896050 7.396294 2.551511 3.252941 27 H 5.527020 5.803017 6.344983 3.252066 3.676739 28 H 6.752774 7.288556 7.553151 3.215166 4.041742 29 C 7.248360 7.586622 8.302444 2.928524 3.679782 30 H 8.287515 8.665838 9.329311 2.935171 3.856993 31 H 7.330834 7.456072 8.382169 2.942617 3.430306 32 H 6.833375 7.374403 8.060997 4.005292 4.733329 33 C 2.977979 4.187553 3.497814 7.307925 7.607534 34 H 2.870536 4.302806 3.291996 8.404508 8.696207 35 H 4.060391 5.167766 4.401038 7.080049 7.465776 36 C 3.111154 4.402998 4.263325 6.796811 7.193109 37 H 2.846871 4.375092 4.281928 7.680010 8.068062 38 H 4.197847 5.479309 5.307102 6.558733 7.108141 39 H 3.105641 4.035483 4.297221 6.021605 6.341342 40 H 5.462960 5.979524 4.557119 9.047641 9.156809 41 H 6.083308 6.094131 4.875262 8.900728 8.818011 42 H 6.851636 7.188505 5.982934 8.633915 8.732640 21 22 23 24 25 21 H 0.000000 22 C 2.149960 0.000000 23 H 3.067954 1.090206 0.000000 24 H 2.413495 1.095606 1.777142 0.000000 25 H 2.544198 1.094253 1.770736 1.771393 0.000000 26 C 2.593864 3.560492 4.106388 4.404405 3.436757 27 H 3.340552 4.431966 4.857873 5.281578 4.440912 28 H 3.364427 3.846234 4.296156 4.776449 3.447388 29 C 2.360602 3.938121 4.774632 4.487420 3.751225 30 H 2.255676 3.570829 4.521921 3.988276 3.194208 31 H 2.183836 4.171726 5.034325 4.554124 4.235942 32 H 3.449012 4.972203 5.783244 5.539949 4.670756 33 C 7.608947 8.221187 8.296816 9.233516 8.069529 34 H 8.689217 9.310873 9.374621 10.326579 9.136460 35 H 7.466683 7.817879 7.825175 8.869660 7.583217 36 C 6.889798 7.803277 8.077476 8.743486 7.594216 37 H 7.670861 8.738443 9.074238 9.638952 8.516429 38 H 6.623749 7.420714 7.737194 8.365914 7.070750 39 H 6.068589 7.155660 7.479150 8.046173 7.054632 40 H 9.721171 9.631218 9.272852 10.701527 9.595429 41 H 9.681755 9.474981 8.983482 10.495745 9.620592 42 H 9.446161 8.981284 8.458085 10.040781 8.963286 26 27 28 29 30 26 C 0.000000 27 H 1.093873 0.000000 28 H 1.091344 1.759020 0.000000 29 C 1.517691 2.148806 2.158366 0.000000 30 H 2.189811 3.080692 2.523312 1.093494 0.000000 31 H 2.192877 2.529123 3.089712 1.093443 1.783714 32 H 2.115089 2.424376 2.450438 1.095698 1.758848 33 C 5.123742 4.308710 4.853941 6.128427 6.977108 34 H 6.191452 5.373377 5.891219 7.132424 7.978576 35 H 4.953886 4.315499 4.488874 6.082003 6.811692 36 C 4.390814 3.589945 4.192695 5.094650 5.966386 37 H 5.241713 4.435933 5.091454 5.729570 6.609890 38 H 4.059046 3.493471 3.635096 4.714070 5.447474 39 H 3.703555 2.777227 3.757860 4.357893 5.324767 40 H 7.556366 6.905383 7.196910 8.923638 9.643882 41 H 7.841552 7.189755 7.652006 9.275898 10.007249 42 H 7.528923 7.068249 7.118139 9.000462 9.589086 31 32 33 34 35 31 H 0.000000 32 H 1.760364 0.000000 33 C 6.623933 5.774564 0.000000 34 H 7.620811 6.695642 1.097845 0.000000 35 H 6.714204 5.803138 1.092803 1.774539 0.000000 36 C 5.580091 4.557062 1.528185 2.195676 2.117838 37 H 6.143096 5.044938 2.186154 2.370594 2.940737 38 H 5.380583 4.118340 2.162130 2.826516 2.229736 39 H 4.700217 3.909153 2.195911 3.024218 2.787474 40 H 9.432302 8.888244 3.750072 3.676062 3.420254 41 H 9.653549 9.422194 4.832753 4.969738 4.604830 42 H 9.552069 9.144289 4.846609 5.059072 4.242503 36 37 38 39 40 36 C 0.000000 37 H 1.093471 0.000000 38 H 1.093561 1.763535 0.000000 39 H 1.086724 1.759177 1.745546 0.000000 40 H 5.257320 5.877262 5.634033 5.724126 0.000000 41 H 6.255209 6.962879 6.722026 6.455580 1.754292 42 H 6.219457 7.026444 6.405273 6.555801 1.756921 41 42 41 H 0.000000 42 H 1.752819 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.894715 -1.400591 -0.334332 2 12 0 -1.741488 -1.163563 0.185645 3 17 0 -0.058562 -0.548121 -1.665957 4 17 0 0.333940 -1.582358 1.599453 5 6 0 -2.881442 -2.911868 -0.060692 6 1 0 -3.901239 -2.973146 0.339717 7 1 0 -2.976647 -3.099985 -1.140279 8 1 0 -2.323841 -3.754136 0.363142 9 6 0 3.363860 -2.751737 -0.979212 10 8 0 2.965619 0.438295 0.028249 11 8 0 -2.682739 0.729372 0.231220 12 6 0 2.908417 0.935454 1.388321 13 1 0 2.017206 1.545523 1.546438 14 1 0 2.773629 0.035183 1.992372 15 6 0 4.181462 1.659071 1.796086 16 1 0 4.355421 2.564180 1.207037 17 1 0 4.113397 1.954576 2.848274 18 1 0 5.047212 1.001692 1.680170 19 6 0 -4.018026 0.809769 0.814052 20 1 0 -3.938706 0.400975 1.827157 21 1 0 -4.303359 1.856109 0.910824 22 6 0 -5.043181 0.068839 -0.027609 23 1 0 -4.878092 -1.008790 -0.024258 24 1 0 -6.043516 0.273782 0.369482 25 1 0 -5.013224 0.417990 -1.064232 26 6 0 -2.016280 1.922113 -0.311077 27 1 0 -1.043843 1.966520 0.187873 28 1 0 -1.829322 1.705338 -1.364209 29 6 0 -2.729649 3.253036 -0.158976 30 1 0 -3.674623 3.296160 -0.707514 31 1 0 -2.903986 3.532462 0.883686 32 1 0 -2.074809 4.017727 -0.591395 33 6 0 3.004643 1.326435 -1.140673 34 1 0 4.056455 1.459736 -1.425604 35 1 0 2.516558 0.722597 -1.909680 36 6 0 2.245239 2.651070 -1.077445 37 1 0 2.922204 3.509680 -1.063777 38 1 0 1.600495 2.754969 -1.954592 39 1 0 1.596521 2.730576 -0.209221 40 1 0 4.206806 -2.213228 -1.438378 41 1 0 3.797153 -3.338106 -0.156047 42 1 0 3.028701 -3.484811 -1.724592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4161578 0.2060381 0.1701354 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 938.0681605048 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8434 LenP2D= 22830. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 6.13D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.008944 0.002332 0.003758 Ang= 1.14 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.971548889 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8434 LenP2D= 22830. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.003833035 -0.002290852 -0.000511661 2 12 0.005878640 -0.001219347 -0.004820489 3 17 -0.001981777 0.000098538 0.001584475 4 17 -0.001028371 0.002441688 0.004784958 5 6 0.000488020 0.004290186 0.003472304 6 1 -0.001145476 -0.001433416 0.000462233 7 1 -0.000031196 -0.000919093 -0.001354183 8 1 -0.000428665 -0.000658843 -0.001552372 9 6 -0.000000717 -0.000490630 -0.001262000 10 8 -0.009767015 0.009947371 -0.002769565 11 8 -0.002521216 -0.003264738 0.001406899 12 6 0.008223711 -0.003952630 0.001127678 13 1 0.000939778 0.003625398 0.001834444 14 1 -0.000018886 -0.000013420 -0.000107570 15 6 0.000006914 -0.000412713 0.000542154 16 1 0.000025518 0.001020484 0.000085462 17 1 0.000073113 -0.000109364 0.000090472 18 1 0.000233573 -0.000191126 -0.000054024 19 6 0.001934299 -0.000191952 0.000785176 20 1 -0.000557302 0.000389412 -0.001497173 21 1 0.000666265 -0.000977976 0.001152231 22 6 -0.000002464 0.002010937 0.000431175 23 1 0.000585710 -0.000913454 -0.000157965 24 1 -0.000538878 -0.000257677 -0.000740625 25 1 -0.000053953 0.000489721 0.000628874 26 6 0.000460036 -0.000971194 -0.002642805 27 1 -0.000403207 -0.000177974 0.000227865 28 1 0.000476437 0.000517544 0.000066127 29 6 -0.000155894 0.000751988 0.000537475 30 1 -0.000787604 -0.000087373 -0.000332857 31 1 -0.000402087 -0.000174124 -0.000166732 32 1 0.000030530 -0.000179495 -0.000480874 33 6 -0.000789549 -0.001650333 -0.007454222 34 1 -0.003453000 0.000410276 0.001707039 35 1 0.003705242 -0.003481944 -0.001368339 36 6 0.002160638 0.000004643 0.005815183 37 1 -0.001188254 -0.001111179 0.000981450 38 1 0.000593439 -0.000808738 -0.000734602 39 1 -0.004520989 -0.000852967 0.000153145 40 1 0.000197544 0.000075342 -0.000324387 41 1 -0.000341472 0.000145644 0.000407590 42 1 -0.000394473 0.000573379 0.000048037 ------------------------------------------------------------------- Cartesian Forces: Max 0.009947371 RMS 0.002318735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013531760 RMS 0.002056487 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.58D-03 DEPred=-8.01D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 5.95D-01 DXNew= 4.0363D+00 1.7849D+00 Trust test= 9.47D-01 RLast= 5.95D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00237 0.00749 Eigenvalues --- 0.00769 0.00780 0.00982 0.01295 0.01296 Eigenvalues --- 0.01341 0.01474 0.01659 0.01827 0.01844 Eigenvalues --- 0.02998 0.03782 0.04032 0.04312 0.04385 Eigenvalues --- 0.04607 0.04853 0.05020 0.05147 0.05230 Eigenvalues --- 0.05289 0.05317 0.05324 0.05344 0.05355 Eigenvalues --- 0.05406 0.05482 0.05621 0.05687 0.05694 Eigenvalues --- 0.05820 0.05829 0.06105 0.07480 0.09592 Eigenvalues --- 0.09736 0.10307 0.10436 0.10989 0.11074 Eigenvalues --- 0.11257 0.11621 0.12551 0.12745 0.12851 Eigenvalues --- 0.13026 0.13269 0.13380 0.13864 0.14110 Eigenvalues --- 0.14349 0.14548 0.14839 0.15743 0.15882 Eigenvalues --- 0.15985 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16045 0.16061 Eigenvalues --- 0.16772 0.17527 0.20237 0.20613 0.21867 Eigenvalues --- 0.21981 0.22392 0.23989 0.25153 0.28509 Eigenvalues --- 0.28516 0.28534 0.29107 0.33600 0.36242 Eigenvalues --- 0.37052 0.37183 0.37211 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 --- 0.37230 0.37249 0.37341 0.37644 0.39424 Eigenvalues --- 0.39611 0.40897 0.41120 0.51889 0.58828 RFO step: Lambda=-1.19674659D-02 EMin= 2.31557582D-03 Quartic linear search produced a step of 0.55208. Iteration 1 RMS(Cart)= 0.16847658 RMS(Int)= 0.01022374 Iteration 2 RMS(Cart)= 0.01748597 RMS(Int)= 0.00185109 Iteration 3 RMS(Cart)= 0.00018481 RMS(Int)= 0.00184819 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00184819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74890 -0.00071 0.01303 0.01849 0.03256 4.78147 R2 4.70863 -0.00034 0.01169 0.01736 0.02946 4.73809 R3 3.96386 0.00024 -0.01064 -0.00289 -0.01353 3.95033 R4 4.07927 -0.00206 0.00370 -0.00096 0.00274 4.08201 R5 4.86928 -0.00178 0.00575 0.00224 0.00728 4.87656 R6 4.81107 -0.00173 -0.00177 -0.00293 -0.00542 4.80565 R7 3.97146 -0.00016 -0.00121 -0.00407 -0.00528 3.96618 R8 3.99588 -0.00240 -0.00057 -0.00994 -0.01051 3.98537 R9 2.07360 0.00040 -0.00621 0.00148 -0.00472 2.06887 R10 2.07866 0.00023 -0.00435 0.00205 -0.00229 2.07637 R11 2.07006 0.00135 -0.00150 0.00626 0.00476 2.07483 R12 2.07989 0.00005 -0.00124 0.00250 0.00126 2.08115 R13 2.07799 -0.00005 -0.00221 0.00185 -0.00036 2.07763 R14 2.07467 0.00012 -0.00257 0.00201 -0.00056 2.07411 R15 2.73863 -0.00324 -0.00344 -0.00744 -0.01088 2.72775 R16 2.77519 -0.00768 -0.02007 -0.02104 -0.04111 2.73408 R17 2.75741 -0.00149 -0.00597 -0.00412 -0.01009 2.74732 R18 2.77789 -0.00240 -0.00143 -0.00968 -0.01111 2.76678 R19 2.06270 0.00294 -0.00484 0.00949 0.00466 2.06735 R20 2.06451 0.00007 -0.00270 0.00135 -0.00134 2.06316 R21 2.87247 0.00042 -0.00098 0.00064 -0.00034 2.87213 R22 2.06704 0.00058 -0.00044 0.00338 0.00295 2.06999 R23 2.06928 0.00005 -0.00238 0.00161 -0.00077 2.06851 R24 2.06587 0.00028 -0.00194 0.00239 0.00045 2.06632 R25 2.06991 0.00000 -0.00277 0.00132 -0.00145 2.06846 R26 2.05764 0.00051 -0.00272 0.00667 0.00395 2.06159 R27 2.87109 0.00071 0.00146 0.00183 0.00329 2.87438 R28 2.06019 0.00050 0.00006 0.00333 0.00339 2.06358 R29 2.07040 0.00016 -0.00212 0.00215 0.00003 2.07043 R30 2.06784 0.00021 -0.00185 0.00221 0.00036 2.06820 R31 2.06712 0.00012 -0.00123 0.00208 0.00085 2.06797 R32 2.06234 0.00051 -0.00066 0.00316 0.00250 2.06484 R33 2.86802 0.00009 0.00312 -0.00078 0.00234 2.87036 R34 2.06640 0.00019 -0.00163 0.00195 0.00032 2.06672 R35 2.06631 0.00024 -0.00196 0.00218 0.00022 2.06653 R36 2.07057 -0.00024 -0.00171 0.00055 -0.00116 2.06941 R37 2.07463 -0.00297 -0.00152 -0.00455 -0.00608 2.06855 R38 2.06510 -0.00045 -0.00027 0.00071 0.00043 2.06553 R39 2.88785 0.00322 -0.00286 0.00808 0.00522 2.89307 R40 2.06636 0.00025 0.00157 0.00392 0.00549 2.07185 R41 2.06653 -0.00040 -0.00250 -0.00009 -0.00259 2.06394 R42 2.05361 0.00432 -0.00574 0.01298 0.00724 2.06085 A1 1.51989 -0.00006 0.00791 0.01287 0.01945 1.53934 A2 2.21429 0.00031 -0.00208 -0.00492 -0.00658 2.20771 A3 1.75751 -0.00236 -0.01511 -0.02909 -0.04439 1.71312 A4 2.25278 -0.00010 -0.00771 -0.01420 -0.02097 2.23181 A5 1.81578 -0.00263 -0.02240 -0.03907 -0.06101 1.75477 A6 1.82647 0.00338 0.02962 0.05655 0.08609 1.91256 A7 1.47657 0.00040 0.01152 0.01935 0.03043 1.50700 A8 2.05866 0.00113 0.01743 0.03030 0.04435 2.10300 A9 1.66333 -0.00029 0.02444 0.02784 0.05830 1.72163 A10 1.95027 0.00358 0.02322 0.04529 0.06067 2.01094 A11 2.09228 -0.00503 -0.04425 -0.07911 -0.12632 1.96596 A12 2.10109 0.00018 -0.01033 -0.01792 -0.03446 2.06663 A13 1.61667 -0.00046 -0.01538 -0.02660 -0.04618 1.57049 A14 1.63850 -0.00056 -0.01370 -0.02582 -0.04387 1.59462 A15 2.10342 -0.00095 0.00966 0.00617 0.01517 2.11859 A16 1.87995 0.00167 0.00477 0.01530 0.01930 1.89925 A17 1.89460 0.00106 -0.01879 -0.03004 -0.04882 1.84578 A18 1.84227 0.00029 0.01288 0.01094 0.02268 1.86494 A19 1.86393 -0.00080 -0.00061 0.00066 0.00006 1.86399 A20 1.86743 -0.00145 -0.00858 -0.00292 -0.01150 1.85592 A21 1.92785 0.00069 0.00503 0.00907 0.01412 1.94197 A22 1.97069 -0.00062 -0.00185 -0.00262 -0.00447 1.96623 A23 2.00978 -0.00094 -0.00175 -0.00386 -0.00561 2.00417 A24 1.84566 0.00015 -0.00276 -0.00106 -0.00380 1.84187 A25 1.85174 0.00011 -0.00266 -0.00316 -0.00580 1.84595 A26 1.84676 0.00072 0.00370 0.00149 0.00517 1.85193 A27 2.01561 0.00856 0.02128 0.06343 0.07912 2.09473 A28 1.97650 0.00550 -0.00231 0.02660 0.01634 1.99284 A29 2.14192 -0.01353 0.03165 -0.04053 -0.01745 2.12447 A30 2.05475 0.00142 0.00254 0.00521 0.00773 2.06248 A31 2.11367 0.00014 -0.00732 -0.00947 -0.01681 2.09685 A32 2.11476 -0.00157 0.00481 0.00428 0.00908 2.12384 A33 1.93897 -0.00116 0.00617 -0.02017 -0.01426 1.92471 A34 1.81427 0.00042 0.00060 0.00667 0.00728 1.82155 A35 1.96277 0.00004 -0.00594 -0.00054 -0.00668 1.95609 A36 1.85432 0.00078 -0.00536 0.01104 0.00578 1.86010 A37 1.95938 -0.00039 -0.00321 -0.00890 -0.01232 1.94706 A38 1.92548 0.00043 0.00822 0.01446 0.02271 1.94819 A39 1.96346 -0.00131 -0.00345 -0.00782 -0.01127 1.95219 A40 1.91153 0.00040 -0.00061 0.00272 0.00209 1.91362 A41 1.92681 0.00038 -0.00034 0.00359 0.00324 1.93006 A42 1.87973 0.00029 0.00148 -0.00070 0.00077 1.88050 A43 1.89076 0.00042 0.00180 0.00193 0.00373 1.89450 A44 1.88956 -0.00014 0.00136 0.00042 0.00177 1.89132 A45 1.85731 0.00022 -0.00075 -0.00359 -0.00458 1.85273 A46 1.90524 -0.00031 0.00659 0.00005 0.00676 1.91201 A47 1.94908 -0.00027 -0.01159 -0.00325 -0.01493 1.93415 A48 1.87068 0.00016 0.00019 0.00221 0.00241 1.87310 A49 1.95977 -0.00034 -0.00169 -0.00372 -0.00563 1.95414 A50 1.91883 0.00053 0.00777 0.00819 0.01604 1.93487 A51 1.95861 -0.00130 -0.00437 -0.00952 -0.01389 1.94472 A52 1.90082 0.00095 0.00089 0.00755 0.00845 1.90928 A53 1.92914 -0.00021 -0.00075 -0.00088 -0.00165 1.92749 A54 1.89869 0.00007 0.00217 0.00003 0.00223 1.90091 A55 1.89037 0.00064 0.00272 0.00302 0.00570 1.89607 A56 1.88458 -0.00012 -0.00049 0.00008 -0.00041 1.88417 A57 1.84181 0.00103 0.00149 0.00507 0.00655 1.84836 A58 1.84678 0.00134 -0.00013 0.00736 0.00721 1.85399 A59 2.05044 -0.00324 0.00564 -0.01889 -0.01324 2.03720 A60 1.87123 -0.00016 0.00070 0.00020 0.00084 1.87207 A61 1.91404 0.00076 -0.00375 0.00443 0.00068 1.91472 A62 1.92988 0.00049 -0.00390 0.00318 -0.00071 1.92917 A63 1.97198 -0.00027 -0.00237 -0.00075 -0.00313 1.96884 A64 1.97644 -0.00032 -0.00307 -0.00124 -0.00432 1.97211 A65 1.86665 -0.00037 0.00438 -0.00179 0.00260 1.86924 A66 1.90761 0.00004 0.00231 -0.00171 0.00057 1.90818 A67 1.86604 0.00053 -0.00021 0.00366 0.00346 1.86950 A68 1.86844 0.00048 -0.00077 0.00236 0.00160 1.87004 A69 1.88123 0.00242 -0.01575 0.02665 0.00935 1.89058 A70 1.78655 0.00364 -0.00728 0.04031 0.03313 1.81968 A71 2.06926 -0.01097 0.02786 -0.07576 -0.04835 2.02091 A72 1.88848 -0.00228 0.02602 0.00138 0.02734 1.91581 A73 1.96231 0.00233 0.01541 -0.01826 -0.00323 1.95908 A74 1.86098 0.00545 -0.04786 0.03662 -0.01031 1.85067 A75 1.95357 0.00085 0.01370 0.01497 0.02863 1.98220 A76 1.92000 -0.00106 0.00805 -0.00325 0.00458 1.92458 A77 1.97481 -0.00222 -0.01224 -0.02028 -0.03235 1.94246 A78 1.87594 0.00086 -0.00924 0.00706 -0.00258 1.87336 A79 1.87773 0.00035 -0.00285 -0.00359 -0.00613 1.87160 A80 1.85660 0.00140 0.00180 0.00592 0.00772 1.86432 D1 -0.17798 -0.00191 -0.03232 -0.05626 -0.08839 -0.26637 D2 2.24198 -0.00188 -0.03675 -0.06710 -0.10338 2.13860 D3 -1.98859 0.00077 -0.01110 -0.01903 -0.02995 -2.01854 D4 0.18038 0.00193 0.03293 0.05714 0.09009 0.27047 D5 -2.21241 0.00162 0.03319 0.06129 0.09477 -2.11764 D6 1.93100 -0.00050 0.01951 0.03055 0.04921 1.98021 D7 1.56886 -0.00019 -0.00216 -0.00405 -0.00587 1.56299 D8 -2.65177 0.00007 -0.00342 -0.00093 -0.00401 -2.65578 D9 -0.52795 -0.00020 -0.00128 -0.00408 -0.00500 -0.53295 D10 -2.58844 -0.00001 -0.00084 -0.00637 -0.00734 -2.59578 D11 -0.52588 0.00025 -0.00209 -0.00324 -0.00548 -0.53136 D12 1.59794 -0.00002 0.00005 -0.00639 -0.00647 1.59147 D13 -0.45295 -0.00031 -0.00780 -0.01409 -0.02210 -0.47505 D14 1.60960 -0.00005 -0.00905 -0.01096 -0.02024 1.58937 D15 -2.54976 -0.00032 -0.00691 -0.01411 -0.02123 -2.57099 D16 1.88054 -0.00278 0.03147 0.01609 0.05022 1.93076 D17 -0.71872 0.00092 -0.05089 -0.05075 -0.10271 -0.82143 D18 0.31589 -0.00164 0.03171 0.01717 0.04972 0.36561 D19 -2.28337 0.00206 -0.05064 -0.04967 -0.10320 -2.38657 D20 -2.08340 -0.00199 0.03603 0.02327 0.06139 -2.02201 D21 1.60053 0.00171 -0.04633 -0.04356 -0.09153 1.50899 D22 0.17470 0.00192 0.03197 0.05576 0.08824 0.26295 D23 -1.77625 -0.00249 -0.00129 -0.00942 -0.00717 -1.78342 D24 2.26191 -0.00311 -0.01431 -0.02434 -0.03787 2.22404 D25 -0.17643 -0.00192 -0.03230 -0.05626 -0.08905 -0.26549 D26 1.88274 -0.00016 -0.00777 -0.01098 -0.01653 1.86621 D27 -1.80000 -0.00213 -0.07273 -0.10454 -0.17321 -1.97321 D28 -2.58107 -0.00007 -0.01894 -0.02435 -0.04324 -2.62431 D29 -0.46924 0.00111 0.00907 0.00857 0.01823 -0.45101 D30 1.54700 0.00083 -0.00837 -0.00228 -0.01033 1.53667 D31 2.03422 -0.00311 -0.05232 -0.08755 -0.14297 1.89125 D32 -2.13714 -0.00193 -0.02431 -0.05463 -0.08150 -2.21863 D33 -0.12089 -0.00222 -0.04175 -0.06548 -0.11006 -0.23095 D34 -0.56314 0.00069 0.02267 0.02782 0.05273 -0.51042 D35 1.54869 0.00187 0.05068 0.06074 0.11420 1.66288 D36 -2.71825 0.00158 0.03323 0.04989 0.08564 -2.63261 D37 2.79364 0.00005 -0.00071 -0.01051 -0.00801 2.78563 D38 -0.34356 0.00001 -0.00582 -0.01528 -0.01782 -0.36138 D39 -1.97445 0.00004 0.02735 0.02289 0.04121 -1.93323 D40 1.17154 0.00000 0.02223 0.01812 0.03140 1.20294 D41 0.57920 -0.00127 -0.03673 -0.06184 -0.09287 0.48633 D42 -2.55800 -0.00131 -0.04184 -0.06662 -0.10268 -2.66068 D43 -1.50013 -0.00246 -0.02490 -0.06622 -0.09223 -1.59236 D44 0.48740 -0.00184 -0.02807 -0.05880 -0.08806 0.39935 D45 2.57017 -0.00104 -0.02089 -0.03764 -0.05976 2.51041 D46 1.04261 0.00090 0.05101 0.03504 0.08729 1.12989 D47 3.03014 0.00151 0.04784 0.04246 0.09146 3.12160 D48 -1.17028 0.00231 0.05502 0.06362 0.11976 -1.05052 D49 -2.06446 -0.00031 0.00112 -0.05161 -0.05305 -2.11751 D50 -0.07544 -0.00029 0.02091 -0.02180 -0.00254 -0.07797 D51 1.96525 0.00344 -0.02887 0.01361 -0.01756 1.94769 D52 1.66406 -0.00472 -0.08216 -0.16281 -0.24319 1.42087 D53 -2.63011 -0.00470 -0.06237 -0.13300 -0.19268 -2.82278 D54 -0.58942 -0.00098 -0.11215 -0.09759 -0.20770 -0.79712 D55 0.97299 -0.00159 -0.04342 -0.08710 -0.13053 0.84246 D56 2.98652 -0.00144 -0.04037 -0.08637 -0.12681 2.85971 D57 -1.17124 -0.00116 -0.03357 -0.07815 -0.11185 -1.28310 D58 -2.17300 -0.00155 -0.03840 -0.08235 -0.12063 -2.29363 D59 -0.15947 -0.00140 -0.03535 -0.08163 -0.11691 -0.27638 D60 1.96595 -0.00111 -0.02855 -0.07341 -0.10195 1.86400 D61 -0.93807 -0.00035 0.00652 0.00332 0.00979 -0.92828 D62 1.04197 0.00048 0.00788 0.00885 0.01672 1.05869 D63 -3.07723 -0.00001 0.00652 0.00601 0.01249 -3.06473 D64 2.20806 -0.00039 0.00124 -0.00162 -0.00036 2.20770 D65 -2.09508 0.00043 0.00261 0.00391 0.00657 -2.08851 D66 0.06891 -0.00006 0.00125 0.00106 0.00234 0.07125 D67 1.11742 -0.00078 0.00573 -0.00805 -0.00228 1.11514 D68 -3.07598 -0.00099 0.00495 -0.01212 -0.00712 -3.08310 D69 -0.99699 -0.00068 0.00603 -0.00771 -0.00163 -0.99862 D70 -1.08450 0.00107 0.00484 0.02686 0.03162 -1.05288 D71 1.00529 0.00085 0.00406 0.02279 0.02677 1.03207 D72 3.08428 0.00116 0.00514 0.02719 0.03227 3.11654 D73 3.13410 0.00004 0.00813 0.00909 0.01724 -3.13184 D74 -1.05929 -0.00017 0.00736 0.00502 0.01240 -1.04690 D75 1.01969 0.00013 0.00844 0.00943 0.01789 1.03758 D76 1.17526 -0.00047 -0.02950 -0.04974 -0.07914 1.09612 D77 -3.00466 -0.00056 -0.02896 -0.05067 -0.07957 -3.08423 D78 -0.93698 -0.00025 -0.02945 -0.04648 -0.07587 -1.01285 D79 -0.90940 -0.00033 -0.01908 -0.04032 -0.05943 -0.96884 D80 1.19386 -0.00042 -0.01854 -0.04126 -0.05986 1.13400 D81 -3.02164 -0.00011 -0.01903 -0.03707 -0.05616 -3.07780 D82 -2.99036 -0.00067 -0.02343 -0.04622 -0.06966 -3.06002 D83 -0.88709 -0.00076 -0.02290 -0.04716 -0.07009 -0.95718 D84 1.18059 -0.00045 -0.02339 -0.04297 -0.06639 1.11420 D85 -1.12120 0.00033 0.00986 0.01537 0.02523 -1.09598 D86 1.05958 -0.00010 0.00853 0.01141 0.01995 1.07952 D87 3.11351 0.00007 0.00867 0.01245 0.02112 3.13462 D88 3.06023 0.00067 0.00684 0.01859 0.02543 3.08566 D89 -1.04217 0.00024 0.00551 0.01463 0.02015 -1.02202 D90 1.01176 0.00041 0.00565 0.01567 0.02132 1.03308 D91 1.00034 0.00010 0.01072 0.01370 0.02441 1.02475 D92 -3.10206 -0.00033 0.00938 0.00974 0.01913 -3.08293 D93 -1.04813 -0.00016 0.00952 0.01078 0.02030 -1.02783 D94 1.95159 -0.00326 -0.01223 -0.09130 -0.10333 1.84826 D95 -2.24723 -0.00234 -0.00993 -0.07493 -0.08439 -2.33162 D96 -0.17352 -0.00273 -0.00995 -0.08287 -0.09237 -0.26589 D97 -0.26391 0.00103 -0.02821 -0.04216 -0.07106 -0.33497 D98 1.82045 0.00195 -0.02591 -0.02580 -0.05212 1.76833 D99 -2.38902 0.00156 -0.02593 -0.03373 -0.06010 -2.44912 D100 -2.33075 -0.00094 -0.03933 -0.05668 -0.09605 -2.42680 D101 -0.24639 -0.00002 -0.03703 -0.04032 -0.07711 -0.32350 D102 1.82732 -0.00041 -0.03705 -0.04825 -0.08508 1.74224 Item Value Threshold Converged? Maximum Force 0.013532 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.643117 0.001800 NO RMS Displacement 0.175446 0.001200 NO Predicted change in Energy=-7.163152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.258513 -2.562750 -0.129763 2 12 0 -2.895738 -0.094579 -0.232498 3 17 0 -0.316486 -0.033617 -0.177297 4 17 0 -2.691177 -2.528226 0.476416 5 6 0 -3.930489 0.229413 -2.029533 6 1 0 -4.930609 0.674668 -2.039302 7 1 0 -3.303645 0.839547 -2.694434 8 1 0 -4.017288 -0.756216 -2.505454 9 6 0 0.704220 -3.810261 -1.503347 10 8 0 0.631697 -2.812190 1.822509 11 8 0 -3.278050 1.194852 1.391983 12 6 0 -0.151462 -3.348157 2.910162 13 1 0 -0.634233 -2.538175 3.464859 14 1 0 -0.949635 -3.908204 2.418990 15 6 0 0.674883 -4.236697 3.825387 16 1 0 1.470851 -3.676393 4.327754 17 1 0 0.031359 -4.668046 4.598679 18 1 0 1.129170 -5.054651 3.259522 19 6 0 -4.586124 1.823714 1.476039 20 1 0 -5.318521 1.024665 1.323656 21 1 0 -4.738444 2.216324 2.482428 22 6 0 -4.723347 2.926820 0.437800 23 1 0 -4.654196 2.530088 -0.577231 24 1 0 -5.692568 3.422877 0.559964 25 1 0 -3.939932 3.678922 0.573479 26 6 0 -2.244268 1.432334 2.401206 27 1 0 -1.930692 0.442864 2.747848 28 1 0 -1.396594 1.874129 1.871883 29 6 0 -2.635831 2.291503 3.591016 30 1 0 -2.905429 3.312446 3.306251 31 1 0 -3.444204 1.855907 4.184872 32 1 0 -1.757757 2.359681 4.241819 33 6 0 1.787961 -1.975007 2.057982 34 1 0 2.640311 -2.622202 2.287882 35 1 0 1.954019 -1.470385 1.102733 36 6 0 1.606229 -0.865062 3.096630 37 1 0 2.109007 -1.069440 4.049251 38 1 0 2.002581 0.078548 2.715336 39 1 0 0.551382 -0.698013 3.317324 40 1 0 1.743438 -4.011952 -1.199701 41 1 0 0.225520 -4.796404 -1.587760 42 1 0 0.763809 -3.412274 -2.524485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.613499 0.000000 3 Cl 2.530243 2.580563 0.000000 4 Cl 2.507289 2.543038 3.505648 0.000000 5 C 4.988858 2.098813 4.069519 3.926863 0.000000 6 H 5.996307 2.827893 5.025820 4.647841 1.094800 7 H 5.236983 2.664603 4.002689 4.665973 1.098768 8 H 4.799569 2.619535 4.431524 3.713508 1.097952 9 C 2.090423 5.327386 4.130773 4.134222 6.170605 10 O 2.160107 4.904209 3.552287 3.596400 6.700979 11 O 5.054986 2.108965 3.569683 3.878658 3.614488 12 C 3.141571 5.290853 4.532748 3.611863 7.175001 13 H 3.614288 4.975542 4.431599 3.627935 6.979484 14 H 2.963788 5.036015 4.706804 2.951424 6.767180 15 C 4.395058 6.809765 5.888137 5.046269 8.685371 16 H 4.909212 7.258952 6.062992 5.785635 9.211129 17 H 5.184059 7.268065 6.663998 5.383687 9.144099 18 H 4.429728 7.279862 6.253992 5.359436 9.027490 19 C 6.367721 3.075118 4.940952 4.850716 3.906493 20 H 6.370686 3.089368 5.328524 4.499309 3.715230 21 H 7.052153 4.013311 5.629394 5.543116 4.995838 22 C 7.098749 3.594204 5.344432 5.821403 3.740637 23 H 6.742348 3.178033 5.054529 5.527220 2.815323 24 H 8.113717 4.563196 6.433752 6.665655 4.473101 25 H 7.280512 3.997406 5.241753 6.332258 4.321444 26 C 5.129300 3.113242 3.537518 4.426125 4.890993 27 H 4.484478 3.178462 3.374784 3.816427 5.183447 28 H 4.998770 3.248333 3.000877 4.796249 4.934244 29 C 6.561982 4.514444 4.998573 5.738779 6.125270 30 H 7.302758 4.912297 5.480316 6.493636 6.247114 31 H 6.949045 4.859873 5.690469 5.791400 6.442111 32 H 6.751947 5.228566 5.228166 6.240286 6.970557 33 C 3.052823 5.542504 3.632377 4.782268 7.366677 34 H 3.775145 6.587035 4.639022 5.631607 8.363444 35 H 2.758189 5.214962 2.976234 4.805117 6.879524 36 C 4.094999 5.651942 3.886737 5.300880 7.624348 37 H 5.029839 6.658168 4.981932 6.159137 8.666842 38 H 4.492614 5.719548 3.709174 5.817164 7.598544 39 H 4.001948 4.984778 3.661556 4.683442 7.038194 40 H 2.693095 6.148434 4.595187 4.967557 7.132408 41 H 2.710951 5.803977 4.996731 4.232326 6.536545 42 H 2.738892 5.445419 4.253428 4.660889 5.961820 6 7 8 9 10 6 H 0.000000 7 H 1.761646 0.000000 8 H 1.760364 1.758255 0.000000 9 C 7.221713 6.253190 5.711746 0.000000 10 O 7.616496 7.016044 6.676178 3.473142 0.000000 11 O 3.843860 4.101915 4.420764 7.020866 5.614968 12 C 7.969978 7.673631 7.140844 4.519379 1.443464 13 H 7.686156 7.514763 7.089787 5.300257 2.091645 14 H 7.531749 7.364076 6.602702 4.257881 2.014361 15 C 9.483544 9.170878 8.614509 5.345850 2.458171 16 H 10.022466 9.617726 9.237956 5.882804 2.779799 17 H 9.860452 9.728583 9.064362 6.198649 3.392894 18 H 9.880463 9.478450 8.842936 4.941053 2.709449 19 C 3.714377 4.472827 4.778273 8.282882 6.988369 20 H 3.403301 4.498782 4.418916 8.224466 7.097563 21 H 4.781178 5.545635 5.851070 9.045922 7.386465 22 C 3.354278 4.022829 4.767181 8.866498 7.970580 23 H 2.378369 3.027288 3.863093 8.352864 7.889192 24 H 3.858681 4.792876 5.446849 9.873927 8.970307 25 H 4.102878 4.375634 5.399654 9.053685 8.037064 26 C 5.244863 5.238246 5.657619 7.171047 5.159657 27 H 5.654205 5.626793 5.778309 6.565401 4.244699 28 H 5.406046 5.055537 5.740020 6.936705 5.106661 29 C 6.291315 6.485449 6.954420 8.622064 6.312847 30 H 6.295567 6.502463 7.180957 9.321735 7.226612 31 H 6.507308 6.955401 7.205003 9.037184 6.632108 32 H 7.235933 7.267199 7.767881 8.782735 6.189572 33 C 8.303476 7.512099 7.484071 4.150387 1.446814 34 H 9.322698 8.493397 8.413180 4.419654 2.070554 35 H 7.865860 6.884570 7.013242 3.718692 2.016694 36 C 8.454515 7.781322 7.938459 5.536027 2.522777 37 H 9.469350 8.855412 8.977403 6.349556 3.190298 38 H 8.427993 7.615823 8.012010 5.882674 3.321570 39 H 7.786522 7.305242 7.401411 5.740062 2.590496 40 H 8.198307 7.158513 6.744685 1.101297 3.436444 41 H 7.531414 6.741193 5.930153 1.099435 3.966361 42 H 7.026016 5.886514 5.469360 1.097574 4.390206 11 12 13 14 15 11 O 0.000000 12 C 5.720082 0.000000 13 H 5.022158 1.093996 0.000000 14 H 5.702407 1.091780 1.752228 0.000000 15 C 7.144848 1.519864 2.174566 2.173687 0.000000 16 H 7.409442 2.179268 2.543915 3.091257 1.095389 17 H 7.457121 2.150959 2.502980 2.508137 1.094608 18 H 7.871948 2.161988 3.079676 2.518385 1.093448 19 C 1.453819 6.962125 6.212803 6.853327 8.362189 20 H 2.048695 6.952486 6.262678 6.679829 8.358317 21 H 2.089312 7.224043 6.357278 7.202010 8.529309 22 C 2.449298 8.148008 7.466599 8.055034 9.588148 23 H 2.748534 8.184759 7.627967 8.009540 9.673236 24 H 3.389137 9.059480 8.340223 8.927270 10.482199 25 H 2.697896 8.318198 7.611834 8.361356 9.722573 26 C 1.464115 5.243278 4.414580 5.495248 6.533579 27 H 2.054076 4.190924 3.328890 4.472406 5.463369 28 H 2.057085 5.468148 4.752599 5.825331 6.741616 29 C 2.539850 6.200114 5.229541 6.530947 7.323465 30 H 2.878797 7.218368 6.277997 7.533269 8.371241 31 H 2.874861 6.288825 5.265198 6.524277 7.363146 32 H 3.433610 6.077245 5.084778 6.577397 7.042965 33 C 6.012989 2.524503 2.857181 3.370759 3.078620 34 H 7.099263 2.950972 3.480657 3.815587 2.972107 35 H 5.878920 3.350504 3.663177 4.013316 4.086749 36 C 5.568235 3.047951 2.820384 4.031420 3.573011 37 H 6.419383 3.405847 3.166079 4.480137 3.484012 38 H 5.557199 4.052180 3.789698 4.969667 4.649336 39 H 4.685555 2.771829 2.194003 3.655871 3.577103 40 H 7.683942 4.574083 5.439067 4.512021 5.142356 41 H 7.553080 4.740341 5.600690 4.268950 5.460527 42 H 7.273305 5.511553 6.212151 5.255453 6.403784 16 17 18 19 20 16 H 0.000000 17 H 1.768873 0.000000 18 H 1.776924 1.774259 0.000000 19 C 8.664318 8.556575 9.119062 0.000000 20 H 8.787498 8.470770 9.070742 1.094580 0.000000 21 H 8.756979 8.638524 9.375491 1.090946 1.760481 22 C 9.854047 9.879379 10.291644 1.521056 2.181093 23 H 10.004773 10.027841 10.280868 2.172444 2.514159 24 H 10.766172 10.702224 11.211253 2.149589 2.544516 25 H 9.872781 10.081927 10.449206 2.161937 3.083562 26 C 6.603999 6.871827 7.361913 2.548215 3.283037 27 H 5.570896 5.778981 6.312466 3.252009 3.720779 28 H 6.712812 7.230112 7.504199 3.214395 4.050142 29 C 7.281717 7.520945 8.261422 2.914721 3.733983 30 H 8.308981 8.601357 9.289159 2.896676 3.871387 31 H 7.401657 7.403563 8.338335 2.939863 3.520026 32 H 6.845837 7.260664 8.016955 3.992049 4.793431 33 C 2.854319 4.097957 3.370743 7.442977 7.748506 34 H 2.576826 4.041273 3.023976 8.523299 8.807518 35 H 3.937091 5.113052 4.263693 7.332388 7.691808 36 C 3.072064 4.381673 4.219807 6.942699 7.393690 37 H 2.698335 4.191474 4.179193 7.734115 8.184272 38 H 4.120948 5.473833 5.235333 6.927661 7.512019 39 H 3.276758 4.203982 4.395165 6.011939 6.434135 40 H 5.544336 6.081355 4.620521 9.015427 9.033609 41 H 6.148054 6.190816 4.937551 8.738693 8.549712 42 H 6.893682 7.270001 6.023755 8.487729 8.455138 21 22 23 24 25 21 H 0.000000 22 C 2.164609 0.000000 23 H 3.076858 1.092001 0.000000 24 H 2.462111 1.095622 1.780028 0.000000 25 H 2.533949 1.094443 1.775986 1.771292 0.000000 26 C 2.615750 3.497753 3.985461 4.386707 3.356041 27 H 3.331528 4.393777 4.778088 5.274374 4.386000 28 H 3.414356 3.772537 4.128003 4.751331 3.378121 29 C 2.378151 3.834595 4.637349 4.450947 3.568073 30 H 2.289130 3.417827 4.330323 3.914388 2.944918 31 H 2.168703 4.101659 4.959458 4.544281 4.075694 32 H 3.464174 4.856637 5.625090 5.492647 4.467549 33 C 7.767971 8.309635 8.291057 9.345562 8.184096 34 H 8.825826 9.404143 9.378955 10.438657 9.270541 35 H 7.764306 8.022765 7.905351 9.094444 7.844369 36 C 7.080047 7.842912 8.013565 8.837055 7.600920 37 H 7.754919 8.700214 8.949964 9.655082 8.439052 38 H 7.075716 7.651008 7.820724 8.662880 7.270743 39 H 6.096940 7.018108 7.258529 7.973185 6.845301 40 H 9.714128 9.625345 9.171449 10.661486 9.725965 41 H 9.507141 9.393741 8.860604 10.353409 9.687781 42 H 9.328724 8.892026 8.273950 9.895349 9.055806 26 27 28 29 30 26 C 0.000000 27 H 1.094323 0.000000 28 H 1.092665 1.760993 0.000000 29 C 1.518928 2.150725 2.159938 0.000000 30 H 2.188849 3.081627 2.530365 1.093663 0.000000 31 H 2.191055 2.520406 3.089167 1.093560 1.784309 32 H 2.117669 2.436399 2.445976 1.095082 1.760738 33 C 5.290242 4.488920 4.999187 6.334291 7.179362 34 H 6.349112 5.522705 6.056950 7.326686 8.186107 35 H 5.266633 4.632268 4.796245 6.435066 7.165556 36 C 4.537397 3.787100 4.245011 5.310687 6.152281 37 H 5.284499 4.505539 5.069000 5.832615 6.700562 38 H 4.468461 3.950243 3.935723 5.213334 5.907270 39 H 3.632260 2.790447 3.535509 4.378406 5.294662 40 H 7.649090 6.994838 7.344411 9.047790 9.775600 41 H 7.798005 7.134191 7.687418 9.232848 9.975351 42 H 7.535330 7.065404 7.207042 9.027180 9.627183 31 32 33 34 35 31 H 0.000000 32 H 1.761003 0.000000 33 C 6.824596 6.010889 0.000000 34 H 7.789310 6.926762 1.094630 0.000000 35 H 7.050149 6.188744 1.093032 1.789485 0.000000 36 C 5.839076 4.798628 1.530945 2.193386 2.112581 37 H 6.278073 5.171829 2.210944 2.407442 2.977708 38 H 5.914897 4.655520 2.166855 2.807751 2.236523 39 H 4.820773 3.941612 2.178482 3.020907 2.732830 40 H 9.504579 9.081091 3.842346 3.859925 3.435857 41 H 9.541666 9.440706 4.867539 5.057565 4.613986 42 H 9.511918 9.244276 4.910563 5.225356 4.283018 36 37 38 39 40 36 C 0.000000 37 H 1.096377 0.000000 38 H 1.092190 1.763103 0.000000 39 H 1.090556 1.760645 1.752545 0.000000 40 H 5.327307 6.028558 5.668055 5.727714 0.000000 41 H 6.269395 7.015246 6.740900 6.400223 1.752150 42 H 6.228555 7.107210 6.416862 6.445082 1.753379 41 42 41 H 0.000000 42 H 1.755855 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.860402 -1.444565 -0.224319 2 12 0 -1.726990 -1.162456 0.104933 3 17 0 0.006043 -0.592685 -1.720241 4 17 0 0.249391 -1.347720 1.694473 5 6 0 -2.912200 -2.887366 -0.053122 6 1 0 -3.917839 -2.929610 0.377566 7 1 0 -3.008663 -3.155108 -1.114395 8 1 0 -2.331660 -3.692087 0.416873 9 6 0 3.226248 -2.960652 -0.677986 10 8 0 2.914234 0.420982 0.049968 11 8 0 -2.690647 0.709786 0.222455 12 6 0 2.907818 1.071306 1.338621 13 1 0 2.072871 1.775168 1.403949 14 1 0 2.694094 0.267975 2.046409 15 6 0 4.234040 1.748213 1.643447 16 1 0 4.447589 2.561436 0.941348 17 1 0 4.205953 2.175824 2.650684 18 1 0 5.053635 1.025799 1.598604 19 6 0 -4.026049 0.759650 0.794997 20 1 0 -3.977820 0.192800 1.730124 21 1 0 -4.274660 1.790241 1.052362 22 6 0 -5.049688 0.180205 -0.169377 23 1 0 -4.856350 -0.875800 -0.369227 24 1 0 -6.052552 0.282638 0.259759 25 1 0 -5.031627 0.724811 -1.118527 26 6 0 -2.014413 1.916147 -0.258204 27 1 0 -1.044895 1.938619 0.248819 28 1 0 -1.820661 1.754503 -1.321335 29 6 0 -2.735789 3.235355 -0.042684 30 1 0 -3.689247 3.289165 -0.575714 31 1 0 -2.898259 3.465746 1.013913 32 1 0 -2.093949 4.023613 -0.449986 33 6 0 3.140750 1.159153 -1.173577 34 1 0 4.219274 1.301588 -1.294874 35 1 0 2.764266 0.499505 -1.959608 36 6 0 2.363500 2.470641 -1.313847 37 1 0 2.983733 3.364509 -1.178371 38 1 0 1.909012 2.537015 -2.304763 39 1 0 1.550491 2.528637 -0.589302 40 1 0 4.124450 -2.555136 -1.169560 41 1 0 3.591472 -3.483540 0.217534 42 1 0 2.844033 -3.739241 -1.350579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4200054 0.2048848 0.1707134 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 938.9598428442 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8426 LenP2D= 22772. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 6.07D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 0.022924 0.003853 0.006514 Ang= 2.77 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.980069049 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8426 LenP2D= 22772. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.001743042 -0.000567438 0.003610656 2 12 0.002845794 -0.000132142 -0.000760896 3 17 -0.004627442 -0.001520822 0.000670674 4 17 0.000975900 0.003571069 0.001895169 5 6 0.004025534 -0.000506999 0.002508412 6 1 -0.001378421 -0.000115371 0.000841677 7 1 -0.000927364 0.000328145 -0.001479497 8 1 -0.001483968 0.000288333 -0.002196287 9 6 0.001903026 -0.001522042 -0.000689744 10 8 -0.010693515 0.004553261 -0.012339586 11 8 0.000647742 -0.006091400 0.000633559 12 6 0.006203807 -0.001249057 0.003245789 13 1 0.000940408 0.001968461 0.000933716 14 1 0.000464162 -0.000640107 0.000047788 15 6 -0.000072027 -0.000703970 0.000539453 16 1 -0.000668847 -0.000412917 -0.000079202 17 1 0.000095593 -0.000120440 0.000117963 18 1 0.000250498 -0.000311279 0.000186417 19 6 0.000787465 0.001520183 -0.001144423 20 1 -0.000134485 0.000363334 -0.001279308 21 1 0.000584906 -0.001168957 -0.000301742 22 6 -0.000463475 0.001437761 0.001816678 23 1 0.000100641 -0.000348946 0.000426876 24 1 -0.000304986 -0.000235380 -0.000856567 25 1 -0.000063792 0.000414710 0.000083330 26 6 0.000384804 0.001078492 -0.000712355 27 1 -0.000791545 -0.000381973 -0.000110339 28 1 0.000013416 0.000512713 -0.000059217 29 6 0.000719166 0.000262054 0.000465923 30 1 -0.000570569 -0.000188755 -0.000177529 31 1 -0.000201449 -0.000003794 -0.000217151 32 1 0.000177601 0.000035192 -0.000071610 33 6 0.000617721 0.005054126 0.002816266 34 1 0.000364307 0.001066886 -0.000713002 35 1 0.002219081 -0.006774942 -0.002266559 36 6 0.000123146 0.000262407 0.008222771 37 1 -0.001072019 -0.002111803 -0.001316434 38 1 0.000559431 -0.000169389 -0.000768472 39 1 -0.001856982 0.001434650 -0.001296569 40 1 -0.000122979 0.000253210 -0.000170918 41 1 -0.000552100 0.000316599 0.000062441 42 1 -0.000761227 0.000556339 -0.000118149 ------------------------------------------------------------------- Cartesian Forces: Max 0.012339586 RMS 0.002335953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012182360 RMS 0.001587459 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.52D-03 DEPred=-7.16D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-01 DXNew= 4.0363D+00 2.4580D+00 Trust test= 1.19D+00 RLast= 8.19D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00237 0.00237 0.00243 0.00642 Eigenvalues --- 0.00769 0.00775 0.00956 0.01296 0.01296 Eigenvalues --- 0.01352 0.01475 0.01566 0.01827 0.01839 Eigenvalues --- 0.03258 0.03853 0.04190 0.04400 0.04553 Eigenvalues --- 0.04624 0.04812 0.05049 0.05125 0.05151 Eigenvalues --- 0.05262 0.05271 0.05302 0.05338 0.05378 Eigenvalues --- 0.05429 0.05481 0.05608 0.05640 0.05658 Eigenvalues --- 0.05815 0.05987 0.06337 0.07090 0.09467 Eigenvalues --- 0.09703 0.10234 0.10530 0.11069 0.11088 Eigenvalues --- 0.11385 0.11534 0.12352 0.12667 0.12768 Eigenvalues --- 0.12953 0.13310 0.13454 0.13854 0.14181 Eigenvalues --- 0.14376 0.14696 0.14809 0.15657 0.15875 Eigenvalues --- 0.15984 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16035 0.16059 0.16373 Eigenvalues --- 0.16614 0.17403 0.20186 0.20882 0.21943 Eigenvalues --- 0.22694 0.23194 0.23984 0.25148 0.28463 Eigenvalues --- 0.28531 0.28538 0.28738 0.31926 0.36270 Eigenvalues --- 0.37059 0.37209 0.37215 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 --- 0.37246 0.37283 0.37351 0.37602 0.38510 Eigenvalues --- 0.39474 0.40906 0.41081 0.51222 0.58921 RFO step: Lambda=-6.01272096D-03 EMin= 2.07082000D-03 Quartic linear search produced a step of 0.76590. Iteration 1 RMS(Cart)= 0.17283659 RMS(Int)= 0.01430192 Iteration 2 RMS(Cart)= 0.02235904 RMS(Int)= 0.00257832 Iteration 3 RMS(Cart)= 0.00044898 RMS(Int)= 0.00256043 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00256043 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00256043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78147 -0.00170 0.02494 -0.01759 0.00827 4.78974 R2 4.73809 -0.00098 0.02256 -0.01229 0.01036 4.74845 R3 3.95033 0.00105 -0.01036 0.01318 0.00282 3.95314 R4 4.08201 -0.00368 0.00210 -0.03608 -0.03398 4.04803 R5 4.87656 -0.00385 0.00558 -0.04662 -0.04155 4.83500 R6 4.80565 -0.00214 -0.00415 -0.02842 -0.03307 4.77257 R7 3.96618 0.00016 -0.00404 0.00321 -0.00083 3.96535 R8 3.98537 -0.00301 -0.00805 -0.02903 -0.03708 3.94829 R9 2.06887 0.00121 -0.00362 0.00329 -0.00033 2.06855 R10 2.07637 0.00055 -0.00176 0.00082 -0.00093 2.07544 R11 2.07483 0.00081 0.00365 0.00189 0.00554 2.08037 R12 2.08115 -0.00021 0.00097 -0.00211 -0.00114 2.08001 R13 2.07763 -0.00005 -0.00027 -0.00125 -0.00152 2.07611 R14 2.07411 0.00027 -0.00043 -0.00009 -0.00052 2.07359 R15 2.72775 0.00040 -0.00833 0.00434 -0.00399 2.72376 R16 2.73408 0.00080 -0.03149 0.01375 -0.01774 2.71634 R17 2.74732 0.00033 -0.00773 0.00066 -0.00707 2.74025 R18 2.76678 -0.00057 -0.00851 0.00025 -0.00826 2.75851 R19 2.06735 0.00152 0.00357 0.00180 0.00536 2.07272 R20 2.06316 -0.00003 -0.00103 -0.00112 -0.00215 2.06101 R21 2.87213 0.00115 -0.00026 0.00665 0.00639 2.87851 R22 2.06999 -0.00074 0.00226 -0.00411 -0.00185 2.06813 R23 2.06851 0.00008 -0.00059 -0.00081 -0.00140 2.06711 R24 2.06632 0.00024 0.00035 -0.00007 0.00028 2.06659 R25 2.06846 0.00000 -0.00111 -0.00106 -0.00217 2.06629 R26 2.06159 -0.00078 0.00302 -0.00493 -0.00190 2.05968 R27 2.87438 -0.00002 0.00252 0.00081 0.00333 2.87771 R28 2.06358 -0.00027 0.00260 -0.00161 0.00099 2.06457 R29 2.07043 0.00007 0.00002 -0.00086 -0.00084 2.06959 R30 2.06820 0.00025 0.00027 -0.00005 0.00023 2.06843 R31 2.06797 0.00008 0.00065 -0.00061 0.00004 2.06801 R32 2.06484 0.00025 0.00191 -0.00009 0.00182 2.06666 R33 2.87036 0.00003 0.00179 0.00217 0.00396 2.87431 R34 2.06672 0.00001 0.00024 -0.00083 -0.00058 2.06614 R35 2.06653 0.00003 0.00017 -0.00085 -0.00068 2.06585 R36 2.06941 0.00010 -0.00089 -0.00035 -0.00125 2.06816 R37 2.06855 -0.00050 -0.00465 0.00077 -0.00388 2.06467 R38 2.06553 -0.00081 0.00033 -0.00371 -0.00338 2.06216 R39 2.89307 0.00312 0.00399 0.01437 0.01837 2.91143 R40 2.07185 -0.00124 0.00421 -0.00532 -0.00111 2.07074 R41 2.06394 0.00032 -0.00198 0.00059 -0.00139 2.06255 R42 2.06085 0.00175 0.00555 0.00163 0.00718 2.06803 A1 1.53934 -0.00102 0.01489 -0.01164 0.00146 1.54079 A2 2.20771 0.00037 -0.00504 -0.00006 -0.00488 2.20284 A3 1.71312 -0.00041 -0.03400 0.00822 -0.02590 1.68723 A4 2.23181 0.00071 -0.01606 0.00360 -0.01129 2.22052 A5 1.75477 -0.00095 -0.04673 0.00150 -0.04465 1.71011 A6 1.91256 0.00074 0.06594 -0.00035 0.06529 1.97786 A7 1.50700 -0.00036 0.02331 -0.00259 0.01980 1.52680 A8 2.10300 0.00073 0.03396 0.01139 0.04141 2.14441 A9 1.72163 -0.00074 0.04466 -0.00413 0.04573 1.76736 A10 2.01094 0.00241 0.04647 0.01759 0.05386 2.06481 A11 1.96596 -0.00337 -0.09675 -0.02873 -0.12766 1.83830 A12 2.06663 0.00060 -0.02639 0.00245 -0.02945 2.03718 A13 1.57049 0.00066 -0.03537 0.00812 -0.03204 1.53844 A14 1.59462 0.00016 -0.03360 0.00340 -0.03496 1.55966 A15 2.11859 -0.00260 0.01162 -0.02856 -0.01747 2.10112 A16 1.89925 0.00250 0.01478 0.02156 0.03585 1.93509 A17 1.84578 0.00358 -0.03739 0.04259 0.00505 1.85083 A18 1.86494 -0.00040 0.01737 -0.00612 0.01055 1.87550 A19 1.86399 -0.00136 0.00005 -0.01751 -0.01766 1.84632 A20 1.85592 -0.00183 -0.00881 -0.01153 -0.02039 1.83553 A21 1.94197 0.00043 0.01081 0.00590 0.01678 1.95875 A22 1.96623 -0.00053 -0.00342 -0.00603 -0.00954 1.95669 A23 2.00417 -0.00110 -0.00430 -0.01228 -0.01662 1.98755 A24 1.84187 0.00040 -0.00291 0.00752 0.00464 1.84650 A25 1.84595 0.00045 -0.00444 0.00585 0.00150 1.84745 A26 1.85193 0.00052 0.00396 0.00104 0.00483 1.85676 A27 2.09473 0.00636 0.06060 0.03311 0.08694 2.18166 A28 1.99284 0.00614 0.01252 0.03814 0.04181 2.03465 A29 2.12447 -0.01218 -0.01337 -0.05272 -0.07790 2.04657 A30 2.06248 0.00022 0.00592 0.00036 0.00627 2.06875 A31 2.09685 0.00055 -0.01288 0.00539 -0.00751 2.08935 A32 2.12384 -0.00077 0.00695 -0.00569 0.00125 2.12509 A33 1.92471 -0.00152 -0.01092 -0.00319 -0.01430 1.91041 A34 1.82155 -0.00040 0.00557 -0.00454 0.00099 1.82254 A35 1.95609 0.00254 -0.00512 0.01549 0.01021 1.96630 A36 1.86010 0.00108 0.00442 0.00764 0.01216 1.87226 A37 1.94706 -0.00042 -0.00944 0.00132 -0.00828 1.93878 A38 1.94819 -0.00138 0.01739 -0.01763 -0.00025 1.94794 A39 1.95219 0.00002 -0.00863 0.00223 -0.00641 1.94578 A40 1.91362 0.00011 0.00160 -0.00137 0.00022 1.91384 A41 1.93006 0.00052 0.00248 0.00411 0.00660 1.93665 A42 1.88050 -0.00021 0.00059 -0.00287 -0.00230 1.87820 A43 1.89450 -0.00018 0.00286 -0.00007 0.00280 1.89729 A44 1.89132 -0.00029 0.00135 -0.00234 -0.00101 1.89031 A45 1.85273 -0.00067 -0.00351 -0.00080 -0.00444 1.84829 A46 1.91201 -0.00105 0.00518 -0.00736 -0.00215 1.90986 A47 1.93415 0.00226 -0.01143 0.01263 0.00113 1.93528 A48 1.87310 0.00054 0.00185 0.00260 0.00447 1.87757 A49 1.95414 -0.00063 -0.00431 -0.00285 -0.00727 1.94688 A50 1.93487 -0.00054 0.01228 -0.00454 0.00778 1.94265 A51 1.94472 -0.00098 -0.01064 -0.00948 -0.02011 1.92462 A52 1.90928 0.00073 0.00647 0.00498 0.01144 1.92072 A53 1.92749 0.00040 -0.00126 0.00532 0.00400 1.93149 A54 1.90091 -0.00019 0.00170 -0.00488 -0.00312 1.89779 A55 1.89607 0.00025 0.00437 0.00190 0.00623 1.90230 A56 1.88417 -0.00019 -0.00032 0.00237 0.00197 1.88613 A57 1.84836 -0.00040 0.00501 -0.00709 -0.00210 1.84626 A58 1.85399 0.00008 0.00552 -0.00128 0.00422 1.85821 A59 2.03720 0.00005 -0.01014 0.00530 -0.00486 2.03234 A60 1.87207 0.00034 0.00065 0.00736 0.00798 1.88005 A61 1.91472 0.00019 0.00052 -0.00066 -0.00014 1.91458 A62 1.92917 -0.00022 -0.00055 -0.00330 -0.00383 1.92534 A63 1.96884 -0.00015 -0.00240 -0.00258 -0.00502 1.96382 A64 1.97211 -0.00022 -0.00331 -0.00348 -0.00682 1.96529 A65 1.86924 0.00001 0.00199 0.00275 0.00475 1.87400 A66 1.90818 -0.00006 0.00044 -0.00251 -0.00214 1.90603 A67 1.86950 0.00025 0.00265 0.00356 0.00621 1.87571 A68 1.87004 0.00023 0.00123 0.00314 0.00438 1.87442 A69 1.89058 0.00113 0.00716 -0.02122 -0.01517 1.87541 A70 1.81968 -0.00089 0.02537 -0.01870 0.00626 1.82593 A71 2.02091 -0.00407 -0.03703 0.02557 -0.01209 2.00881 A72 1.91581 -0.00284 0.02094 -0.03043 -0.00960 1.90621 A73 1.95908 0.00023 -0.00247 -0.01362 -0.01669 1.94239 A74 1.85067 0.00637 -0.00790 0.05680 0.04924 1.89991 A75 1.98220 -0.00237 0.02193 -0.02010 0.00181 1.98401 A76 1.92458 -0.00078 0.00351 -0.00655 -0.00323 1.92135 A77 1.94246 0.00021 -0.02478 0.00612 -0.01863 1.92383 A78 1.87336 0.00181 -0.00198 0.01131 0.00913 1.88249 A79 1.87160 0.00134 -0.00469 0.01485 0.01034 1.88193 A80 1.86432 0.00003 0.00591 -0.00420 0.00156 1.86588 D1 -0.26637 -0.00104 -0.06770 -0.00489 -0.07205 -0.33842 D2 2.13860 -0.00080 -0.07918 -0.01209 -0.09057 2.04804 D3 -2.01854 0.00006 -0.02294 -0.00473 -0.02747 -2.04601 D4 0.27047 0.00096 0.06900 0.00398 0.07239 0.34286 D5 -2.11764 0.00098 0.07258 0.01410 0.08662 -2.03102 D6 1.98021 0.00036 0.03769 0.01020 0.04684 2.02705 D7 1.56299 0.00011 -0.00450 0.00347 -0.00046 1.56253 D8 -2.65578 0.00056 -0.00307 0.01305 0.01051 -2.64527 D9 -0.53295 -0.00002 -0.00383 0.00011 -0.00306 -0.53601 D10 -2.59578 -0.00032 -0.00562 -0.01331 -0.01931 -2.61509 D11 -0.53136 0.00013 -0.00420 -0.00373 -0.00834 -0.53970 D12 1.59147 -0.00044 -0.00496 -0.01667 -0.02191 1.56956 D13 -0.47505 -0.00031 -0.01693 -0.00816 -0.02533 -0.50038 D14 1.58937 0.00014 -0.01550 0.00142 -0.01436 1.57501 D15 -2.57099 -0.00044 -0.01626 -0.01152 -0.02793 -2.59892 D16 1.93076 -0.00166 0.03846 0.01625 0.06245 1.99321 D17 -0.82143 0.00035 -0.07866 -0.01979 -0.10511 -0.92654 D18 0.36561 -0.00040 0.03808 0.02647 0.07089 0.43651 D19 -2.38657 0.00161 -0.07904 -0.00957 -0.09667 -2.48324 D20 -2.02201 -0.00109 0.04702 0.02114 0.07567 -1.94634 D21 1.50899 0.00092 -0.07011 -0.01490 -0.09189 1.41710 D22 0.26295 0.00109 0.06759 0.00567 0.07387 0.33682 D23 -1.78342 -0.00171 -0.00549 -0.01616 -0.01697 -1.80040 D24 2.22404 -0.00237 -0.02901 -0.02373 -0.05236 2.17169 D25 -0.26549 -0.00106 -0.06821 -0.00545 -0.07422 -0.33970 D26 1.86621 0.00012 -0.01266 0.00992 -0.00003 1.86618 D27 -1.97321 -0.00013 -0.13267 -0.00011 -0.12910 -2.10231 D28 -2.62431 0.00030 -0.03312 -0.00232 -0.03480 -2.65911 D29 -0.45101 -0.00001 0.01396 -0.01390 0.00094 -0.45007 D30 1.53667 0.00082 -0.00791 0.00391 -0.00329 1.53339 D31 1.89125 -0.00135 -0.10950 -0.01796 -0.13060 1.76065 D32 -2.21863 -0.00166 -0.06242 -0.02954 -0.09486 -2.31349 D33 -0.23095 -0.00083 -0.08429 -0.01172 -0.09909 -0.33004 D34 -0.51042 0.00050 0.04039 0.00511 0.04769 -0.46273 D35 1.66288 0.00019 0.08746 -0.00647 0.08343 1.74632 D36 -2.63261 0.00102 0.06559 0.01135 0.07920 -2.55342 D37 2.78563 0.00001 -0.00613 -0.02351 -0.02601 2.75962 D38 -0.36138 0.00021 -0.01365 -0.01183 -0.02180 -0.38318 D39 -1.93323 -0.00119 0.03156 -0.03236 -0.01145 -1.94469 D40 1.20294 -0.00099 0.02405 -0.02068 -0.00725 1.19569 D41 0.48633 -0.00073 -0.07113 -0.03676 -0.10093 0.38540 D42 -2.66068 -0.00054 -0.07864 -0.02508 -0.09672 -2.75740 D43 -1.59236 -0.00175 -0.07064 -0.06742 -0.13665 -1.72901 D44 0.39935 -0.00138 -0.06744 -0.06237 -0.12850 0.27085 D45 2.51041 -0.00193 -0.04577 -0.07811 -0.12257 2.38785 D46 1.12989 0.00065 0.06685 -0.00610 0.05947 1.18936 D47 3.12160 0.00102 0.07005 -0.00106 0.06763 -3.09396 D48 -1.05052 0.00048 0.09173 -0.01679 0.07356 -0.97696 D49 -2.11751 0.00073 -0.04063 -0.00578 -0.05223 -2.16974 D50 -0.07797 -0.00247 -0.00194 -0.05961 -0.06694 -0.14491 D51 1.94769 0.00263 -0.01345 0.01091 -0.00857 1.93912 D52 1.42087 -0.00191 -0.18626 -0.06425 -0.24484 1.17603 D53 -2.82278 -0.00511 -0.14757 -0.11808 -0.25955 -3.08233 D54 -0.79712 -0.00002 -0.15908 -0.04756 -0.20118 -0.99830 D55 0.84246 -0.00101 -0.09997 -0.05698 -0.15696 0.68550 D56 2.85971 -0.00125 -0.09712 -0.05798 -0.15513 2.70457 D57 -1.28310 -0.00113 -0.08567 -0.06030 -0.14603 -1.42912 D58 -2.29363 -0.00122 -0.09239 -0.06889 -0.16122 -2.45485 D59 -0.27638 -0.00145 -0.08954 -0.06989 -0.15940 -0.43578 D60 1.86400 -0.00133 -0.07808 -0.07221 -0.15030 1.71371 D61 -0.92828 -0.00017 0.00750 -0.00567 0.00180 -0.92648 D62 1.05869 0.00007 0.01281 -0.00106 0.01176 1.07045 D63 -3.06473 -0.00013 0.00957 -0.00278 0.00677 -3.05797 D64 2.20770 0.00004 -0.00028 0.00645 0.00616 2.21387 D65 -2.08851 0.00028 0.00503 0.01106 0.01612 -2.07239 D66 0.07125 0.00008 0.00179 0.00934 0.01113 0.08237 D67 1.11514 -0.00005 -0.00175 0.01315 0.01141 1.12655 D68 -3.08310 -0.00023 -0.00546 0.01007 0.00464 -3.07847 D69 -0.99862 -0.00019 -0.00125 0.00887 0.00765 -0.99098 D70 -1.05288 0.00035 0.02422 0.00467 0.02883 -1.02404 D71 1.03207 0.00017 0.02051 0.00160 0.02206 1.05412 D72 3.11654 0.00021 0.02471 0.00039 0.02507 -3.14157 D73 -3.13184 0.00019 0.01321 0.00595 0.01917 -3.11267 D74 -1.04690 0.00001 0.00949 0.00287 0.01240 -1.03450 D75 1.03758 0.00005 0.01370 0.00167 0.01541 1.05299 D76 1.09612 -0.00002 -0.06061 -0.00069 -0.06125 1.03487 D77 -3.08423 -0.00040 -0.06094 -0.00956 -0.07051 3.12845 D78 -1.01285 0.00005 -0.05811 -0.00037 -0.05843 -1.07128 D79 -0.96884 -0.00027 -0.04552 -0.00621 -0.05174 -1.02058 D80 1.13400 -0.00065 -0.04585 -0.01508 -0.06100 1.07300 D81 -3.07780 -0.00019 -0.04301 -0.00589 -0.04892 -3.12673 D82 -3.06002 -0.00017 -0.05335 -0.00450 -0.05783 -3.11785 D83 -0.95718 -0.00055 -0.05368 -0.01337 -0.06709 -1.02428 D84 1.11420 -0.00010 -0.05085 -0.00418 -0.05502 1.05918 D85 -1.09598 0.00020 0.01932 0.00903 0.02832 -1.06766 D86 1.07952 -0.00019 0.01528 0.00076 0.01605 1.09557 D87 3.13462 -0.00002 0.01617 0.00439 0.02056 -3.12801 D88 3.08566 0.00056 0.01948 0.01519 0.03464 3.12030 D89 -1.02202 0.00017 0.01543 0.00692 0.02237 -0.99965 D90 1.03308 0.00033 0.01633 0.01055 0.02687 1.05995 D91 1.02475 0.00016 0.01869 0.00856 0.02725 1.05200 D92 -3.08293 -0.00023 0.01465 0.00030 0.01498 -3.06795 D93 -1.02783 -0.00006 0.01555 0.00393 0.01949 -1.00835 D94 1.84826 -0.00162 -0.07914 -0.10232 -0.18150 1.66676 D95 -2.33162 -0.00148 -0.06463 -0.10626 -0.17082 -2.50245 D96 -0.26589 -0.00181 -0.07074 -0.11184 -0.18243 -0.44832 D97 -0.33497 0.00003 -0.05443 -0.08229 -0.13709 -0.47206 D98 1.76833 0.00017 -0.03992 -0.08623 -0.12641 1.64192 D99 -2.44912 -0.00016 -0.04603 -0.09180 -0.13802 -2.58714 D100 -2.42680 -0.00068 -0.07357 -0.07362 -0.14707 -2.57387 D101 -0.32350 -0.00054 -0.05906 -0.07756 -0.13639 -0.45989 D102 1.74224 -0.00088 -0.06516 -0.08313 -0.14800 1.59424 Item Value Threshold Converged? Maximum Force 0.012182 0.000450 NO RMS Force 0.001587 0.000300 NO Maximum Displacement 0.819594 0.001800 NO RMS Displacement 0.181001 0.001200 NO Predicted change in Energy=-6.583693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.295834 -2.538691 -0.083218 2 12 0 -2.814495 -0.056247 -0.295050 3 17 0 -0.258915 -0.006261 -0.181845 4 17 0 -2.698786 -2.400118 0.638341 5 6 0 -3.881789 0.254396 -2.074811 6 1 0 -4.895296 0.667052 -2.047794 7 1 0 -3.297959 0.860496 -2.780495 8 1 0 -3.973398 -0.733879 -2.551116 9 6 0 0.528005 -3.842691 -1.496362 10 8 0 0.587774 -2.724982 1.859264 11 8 0 -3.318681 1.159986 1.327271 12 6 0 -0.080338 -3.247145 3.024795 13 1 0 -0.436657 -2.415578 3.644937 14 1 0 -0.960027 -3.755770 2.628629 15 6 0 0.799595 -4.193924 3.830772 16 1 0 1.666363 -3.674969 4.251637 17 1 0 0.225874 -4.609595 4.664203 18 1 0 1.153727 -5.022152 3.210629 19 6 0 -4.627853 1.783267 1.345118 20 1 0 -5.321718 1.033926 0.954432 21 1 0 -4.915566 1.992857 2.375292 22 6 0 -4.637773 3.049556 0.499311 23 1 0 -4.370651 2.816604 -0.534124 24 1 0 -5.635325 3.501393 0.511495 25 1 0 -3.927917 3.783304 0.894012 26 6 0 -2.357307 1.360864 2.407204 27 1 0 -2.061698 0.358764 2.732786 28 1 0 -1.481200 1.836781 1.957801 29 6 0 -2.840699 2.166713 3.603217 30 1 0 -3.128559 3.186165 3.332516 31 1 0 -3.671267 1.685332 4.126211 32 1 0 -2.006744 2.237076 4.308434 33 6 0 1.835714 -2.042347 2.066256 34 1 0 2.562592 -2.784078 2.405675 35 1 0 2.122249 -1.685823 1.075496 36 6 0 1.771565 -0.840853 3.028516 37 1 0 2.050614 -1.087154 4.059157 38 1 0 2.436291 -0.047427 2.682274 39 1 0 0.760025 -0.423606 3.045902 40 1 0 1.577519 -4.088734 -1.273857 41 1 0 -0.003445 -4.803579 -1.531645 42 1 0 0.523193 -3.448528 -2.520411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.542746 0.000000 3 Cl 2.534619 2.558574 0.000000 4 Cl 2.512772 2.525537 3.515142 0.000000 5 C 4.962545 2.098372 4.095910 3.975819 0.000000 6 H 5.940656 2.815138 5.042930 4.631145 1.094628 7 H 5.276602 2.692878 4.091459 4.762253 1.098274 8 H 4.782504 2.625276 4.465451 3.817542 1.100884 9 C 2.091913 5.191590 4.131028 4.129183 6.047066 10 O 2.142126 4.831009 3.503492 3.521032 6.658126 11 O 4.980692 2.089343 3.605514 3.678754 3.565298 12 C 3.195011 5.355261 4.562649 3.642649 7.260703 13 H 3.732844 5.171465 4.525556 3.762590 7.191190 14 H 3.045743 5.066895 4.738053 2.970240 6.836701 15 C 4.388516 6.870547 5.895596 5.064388 8.750932 16 H 4.892067 7.337956 6.068103 5.808243 9.286864 17 H 5.205653 7.387219 6.701484 5.444537 9.270685 18 H 4.372440 7.259255 6.218006 5.322930 9.007455 19 C 6.283777 3.059776 4.962020 4.660638 3.819682 20 H 6.252984 3.005969 5.291983 4.332706 3.443454 21 H 6.922509 3.967878 5.676250 5.218174 4.888186 22 C 7.100724 3.688003 5.382972 5.786013 3.874343 23 H 6.744378 3.275981 4.999904 5.602142 3.029457 24 H 8.083716 4.611334 6.456790 6.592965 4.506313 25 H 7.356265 4.170819 5.383293 6.309583 4.611858 26 C 5.065413 3.085354 3.602146 4.170188 4.861767 27 H 4.409467 3.147496 3.446497 3.521933 5.141654 28 H 4.971480 3.230569 3.077152 4.601609 4.952649 29 C 6.496689 4.487620 5.070909 5.446703 6.081187 30 H 7.243311 4.875563 5.547718 6.216900 6.196920 31 H 6.852387 4.828530 5.750215 5.459108 6.367462 32 H 6.709827 5.206137 5.315080 5.954164 6.942091 33 C 3.067588 5.580753 3.686065 4.767455 7.423834 34 H 3.798079 6.606667 4.729950 5.563542 8.416480 35 H 2.813740 5.376370 3.173606 4.893230 7.052472 36 C 4.103618 5.717836 3.889192 5.303610 7.694409 37 H 4.977154 6.609931 4.948571 5.998555 8.638214 38 H 4.617235 6.036165 3.933066 6.006816 7.914486 39 H 3.921711 4.906538 3.410391 4.654710 6.944626 40 H 2.707343 6.042251 4.607773 4.979428 7.021991 41 H 2.704283 5.654054 4.990139 4.213114 6.396850 42 H 2.727365 5.253566 4.234358 4.632281 5.771835 6 7 8 9 10 6 H 0.000000 7 H 1.767981 0.000000 8 H 1.750953 1.746672 0.000000 9 C 7.074889 6.197335 5.571342 0.000000 10 O 7.538903 7.034340 6.649830 3.537382 0.000000 11 O 3.757627 4.118722 4.365463 6.913514 5.535014 12 C 8.014732 7.805588 7.250049 4.600611 1.441351 13 H 7.860614 7.759245 7.329920 5.422193 2.081782 14 H 7.544311 7.485617 6.711333 4.386040 2.012495 15 C 9.519370 9.276096 8.688030 5.345604 2.467691 16 H 10.079253 9.729636 9.313129 5.862038 2.790928 17 H 9.955917 9.887508 9.204123 6.215463 3.398591 18 H 9.828974 9.503506 8.824647 4.892690 2.724606 19 C 3.581803 4.431795 4.684547 8.142989 6.913134 20 H 3.054471 4.251513 4.151141 8.000440 7.061884 21 H 4.617560 5.520963 5.708964 8.869937 7.267121 22 C 3.497197 4.164638 4.905189 8.841439 7.905764 23 H 2.680862 3.165945 4.102681 8.322796 7.811752 24 H 3.889870 4.824398 5.484443 9.795596 8.905683 25 H 4.393299 4.737262 5.681190 9.150133 7.980036 26 C 5.173951 5.295981 5.620021 7.116167 5.066348 27 H 5.565811 5.672419 5.724341 6.499575 4.158393 28 H 5.391577 5.167707 5.757576 6.944389 5.009995 29 C 6.197118 6.532004 6.897265 8.571278 6.222900 30 H 6.197985 6.542655 7.120226 9.278650 7.136054 31 H 6.376008 6.965795 7.108485 8.933434 6.536769 32 H 7.156140 7.335879 7.729665 8.779759 6.111627 33 C 8.341028 7.633616 7.535117 4.200427 1.437425 34 H 9.346859 8.632806 8.455310 4.526157 2.049869 35 H 8.033486 7.122574 7.156495 3.715931 2.012153 36 C 8.514090 7.895522 8.009266 5.570636 2.513653 37 H 9.413701 8.898394 8.950377 6.385540 3.108362 38 H 8.754210 7.971687 8.303234 5.958740 3.356138 39 H 7.688819 7.215473 7.336769 5.690003 2.595017 40 H 8.069313 7.108806 6.610531 1.100693 3.557507 41 H 7.356930 6.670472 5.776011 1.098631 4.020991 42 H 6.820659 5.765114 5.252580 1.097298 4.439509 11 12 13 14 15 11 O 0.000000 12 C 5.726365 0.000000 13 H 5.144151 1.096834 0.000000 14 H 5.605483 1.090642 1.761509 0.000000 15 C 7.203614 1.523243 2.173791 2.175637 0.000000 16 H 7.535208 2.176956 2.525242 3.088464 1.094408 17 H 7.548976 2.153530 2.508299 2.505781 1.093868 18 H 7.859281 2.169815 3.084181 2.531877 1.093594 19 C 1.450079 6.986147 6.362828 6.766186 8.447631 20 H 2.041337 7.077149 6.557569 6.690924 8.548346 21 H 2.083762 7.159533 6.411468 6.982634 8.547382 22 C 2.448673 8.172927 7.577072 8.023234 9.650472 23 H 2.704777 8.236610 7.766375 8.051799 9.743267 24 H 3.393305 9.094907 8.476742 8.888593 10.566158 25 H 2.727761 8.292848 7.627753 8.285826 9.726772 26 C 1.459742 5.176848 4.413886 5.308613 6.545857 27 H 2.048764 4.124759 3.342118 4.260742 5.488127 28 H 2.057172 5.380260 4.692553 5.656701 6.714123 29 C 2.534146 6.104427 5.174799 6.289877 7.332204 30 H 2.857018 7.125576 6.222818 7.306741 8.375224 31 H 2.869559 6.199776 5.245168 6.260924 7.391992 32 H 3.430544 5.952769 4.955057 6.311225 7.032884 33 C 6.113004 2.457965 2.791989 3.326898 2.969232 34 H 7.162958 2.753693 3.266047 3.660976 2.669593 35 H 6.145384 3.329998 3.698996 4.024591 3.953673 36 C 5.727844 3.036412 2.781362 4.014754 3.582097 37 H 6.429788 3.205687 2.850054 4.269882 3.356967 38 H 6.034367 4.085210 3.845606 5.028883 4.603396 39 H 4.700777 2.946020 2.399759 3.773065 3.851348 40 H 7.634639 4.683500 5.572332 4.666841 5.164635 41 H 7.397858 4.815553 5.717274 4.395548 5.456379 42 H 7.127626 5.581587 6.324541 5.367211 6.400745 16 17 18 19 20 16 H 0.000000 17 H 1.765998 0.000000 18 H 1.778032 1.773131 0.000000 19 C 8.823681 8.685831 9.122528 0.000000 20 H 9.048675 8.739994 9.148655 1.093433 0.000000 21 H 8.886321 8.675591 9.313670 1.089938 1.761633 22 C 9.951951 9.983185 10.297825 1.522819 2.176621 23 H 10.074203 10.163615 10.295048 2.159974 2.509635 24 H 10.899701 10.834517 11.226191 2.159140 2.526448 25 H 9.909362 10.095002 10.427170 2.166462 3.083085 26 C 6.704585 6.885728 7.329103 2.542013 3.317404 27 H 5.698803 5.800685 6.286617 3.246533 3.774402 28 H 6.748942 7.196838 7.453683 3.206192 4.049803 29 C 7.406706 7.513182 8.233428 2.905161 3.801936 30 H 8.420880 8.590663 9.259012 2.857578 3.885532 31 H 7.565636 7.423156 8.313194 2.942639 3.634350 32 H 6.960403 7.210274 7.993131 3.982134 4.866821 33 C 2.733134 3.991450 3.264036 7.545399 7.869462 34 H 2.237072 3.727428 2.764386 8.584167 8.879505 35 H 3.775236 5.002350 4.077735 7.594153 7.926180 36 C 3.088576 4.389538 4.230620 7.118453 7.624387 37 H 2.623258 4.012898 4.124151 7.759332 8.275843 38 H 4.026754 5.443103 5.164496 7.418999 8.021313 39 H 3.584216 4.519593 4.618307 6.065656 6.594410 40 H 5.541676 6.112184 4.600161 8.935663 8.877296 41 H 6.124408 6.203124 4.886306 8.546780 8.278954 42 H 6.871590 7.283897 5.976511 8.297425 8.144318 21 22 23 24 25 21 H 0.000000 22 C 2.170965 0.000000 23 H 3.072490 1.092524 0.000000 24 H 2.503493 1.095178 1.778104 0.000000 25 H 2.524944 1.094564 1.780477 1.772297 0.000000 26 C 2.635360 3.419395 3.850214 4.349826 3.259568 27 H 3.307964 4.343378 4.695204 5.251767 4.311767 28 H 3.463168 3.682658 3.939375 4.703136 3.302578 29 C 2.417250 3.693660 4.458778 4.376077 3.336945 30 H 2.352372 3.213011 4.078023 3.787004 2.634739 31 H 2.169924 3.993701 4.846404 4.496863 3.861925 32 H 3.501132 4.700197 5.419804 5.402022 4.211888 33 C 7.871350 8.383843 8.300021 9.432219 8.278394 34 H 8.873719 9.461013 9.385090 10.502424 9.356407 35 H 8.046925 8.273675 8.063528 9.349078 8.157744 36 C 7.292074 7.912761 7.987254 8.947207 7.643496 37 H 7.800611 8.632462 8.807395 9.628828 8.335607 38 H 7.635889 8.024900 8.054958 9.080605 7.640387 39 H 6.204946 6.905375 7.045523 7.920186 6.656239 40 H 9.615726 9.629599 9.143940 10.621800 9.847765 41 H 9.251197 9.342030 8.839385 10.240364 9.747813 42 H 9.119029 8.830594 8.194323 9.768378 9.152599 26 27 28 29 30 26 C 0.000000 27 H 1.094346 0.000000 28 H 1.093629 1.766951 0.000000 29 C 1.521022 2.152481 2.159743 0.000000 30 H 2.186951 3.080920 2.534654 1.093355 0.000000 31 H 2.187865 2.508411 3.085666 1.093203 1.782409 32 H 2.122573 2.452294 2.441702 1.094423 1.763989 33 C 5.411055 4.625950 5.105028 6.476671 7.320161 34 H 6.433192 5.600761 6.156719 7.425631 8.300123 35 H 5.578725 4.942910 5.115862 6.772168 7.510087 36 C 4.720294 4.027461 4.347026 5.536128 6.349844 37 H 5.305799 4.556430 5.043690 5.892408 6.753747 38 H 5.003751 4.516575 4.407021 5.796307 6.468887 39 H 3.648291 2.944872 3.363986 4.470522 5.313538 40 H 7.663628 7.005521 7.410203 9.079489 9.812747 41 H 7.684762 7.005110 7.645546 9.110532 9.862171 42 H 7.463841 6.983782 7.211551 8.963567 9.571374 31 32 33 34 35 31 H 0.000000 32 H 1.763026 0.000000 33 C 6.961741 6.172949 0.000000 34 H 7.861099 7.050625 1.092576 0.000000 35 H 7.364535 6.549016 1.091246 1.780293 0.000000 36 C 6.100079 5.038597 1.540664 2.188556 2.156674 37 H 6.358545 5.251171 2.220412 2.423980 3.043973 38 H 6.510735 5.253943 2.172528 2.753492 2.316182 39 H 5.025041 4.040820 2.176496 3.038251 2.707646 40 H 9.489485 9.166504 3.925649 4.026344 3.404434 41 H 9.357896 9.364324 4.894058 5.115215 4.586520 42 H 9.387630 9.239037 4.973688 5.372799 4.312152 36 37 38 39 40 36 C 0.000000 37 H 1.095789 0.000000 38 H 1.091453 1.767933 0.000000 39 H 1.094354 1.769916 1.756019 0.000000 40 H 5.394145 6.137943 5.720195 5.723790 0.000000 41 H 6.296739 7.020545 6.806645 6.381300 1.754111 42 H 6.256916 7.155406 6.503489 6.339565 1.753672 41 42 41 H 0.000000 42 H 1.758172 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.802352 -1.466916 -0.129295 2 12 0 -1.724136 -1.170183 0.034653 3 17 0 0.033755 -0.647351 -1.749378 4 17 0 0.146765 -1.129835 1.730659 5 6 0 -2.958340 -2.865334 -0.045149 6 1 0 -3.948224 -2.851984 0.421930 7 1 0 -3.087318 -3.207056 -1.080908 8 1 0 -2.401171 -3.671280 0.456805 9 6 0 3.072884 -3.104701 -0.411276 10 8 0 2.846671 0.393679 0.061205 11 8 0 -2.678668 0.678981 0.221240 12 6 0 2.929037 1.175581 1.269235 13 1 0 2.192926 1.987752 1.229694 14 1 0 2.614071 0.491177 2.057834 15 6 0 4.329791 1.717492 1.523181 16 1 0 4.632331 2.426302 0.746144 17 1 0 4.351714 2.246446 2.480402 18 1 0 5.062036 0.906170 1.562201 19 6 0 -4.023351 0.712760 0.762918 20 1 0 -4.039262 -0.023444 1.571218 21 1 0 -4.211626 1.691062 1.205006 22 6 0 -5.050243 0.384730 -0.312659 23 1 0 -4.860365 -0.608149 -0.727080 24 1 0 -6.058854 0.400919 0.113788 25 1 0 -5.011649 1.121568 -1.121146 26 6 0 -1.985317 1.895858 -0.190247 27 1 0 -1.025751 1.884046 0.335763 28 1 0 -1.780254 1.789442 -1.259195 29 6 0 -2.702845 3.209161 0.081594 30 1 0 -3.660754 3.278918 -0.440871 31 1 0 -2.861082 3.388526 1.148309 32 1 0 -2.064117 4.014410 -0.294389 33 6 0 3.266073 1.023799 -1.160778 34 1 0 4.344497 1.185360 -1.092798 35 1 0 3.061911 0.283819 -1.936384 36 6 0 2.525837 2.328936 -1.510514 37 1 0 3.051670 3.233698 -1.185463 38 1 0 2.376894 2.397775 -2.589563 39 1 0 1.532609 2.335366 -1.051093 40 1 0 4.009216 -2.823137 -0.916774 41 1 0 3.373232 -3.563756 0.540591 42 1 0 2.634726 -3.907574 -1.017474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4262502 0.2039666 0.1712974 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 940.0956021342 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8408 LenP2D= 22763. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.96D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 0.017051 0.003900 0.009998 Ang= 2.31 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.986742109 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8408 LenP2D= 22763. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000932433 -0.000046368 0.004805572 2 12 0.000044588 0.000521972 -0.000001133 3 17 -0.004508228 -0.001956290 -0.000154684 4 17 0.001700473 0.002053748 0.000058733 5 6 0.004353089 -0.003798270 -0.000122190 6 1 -0.001122113 0.001538390 0.001227164 7 1 -0.001253202 0.001712551 -0.000514801 8 1 -0.001196468 0.000572526 -0.000794609 9 6 0.001671645 -0.000658112 0.000347543 10 8 -0.007295052 0.003006520 -0.005955060 11 8 0.001098662 -0.005837197 0.000111324 12 6 0.000457242 -0.002167347 0.002954019 13 1 0.000881558 0.000422985 -0.000157778 14 1 -0.000670202 -0.000558154 0.000442252 15 6 -0.000423319 0.000400195 -0.000641911 16 1 -0.000341519 -0.001415345 0.000911364 17 1 -0.000592244 0.000063707 -0.000013210 18 1 0.000206765 -0.000216584 -0.000007805 19 6 0.000487414 0.003700097 -0.001508433 20 1 0.000472300 0.000106100 -0.001160442 21 1 -0.000187268 -0.000973928 0.000550975 22 6 -0.000108107 -0.000854606 0.001719315 23 1 -0.000124519 0.000562969 -0.000333335 24 1 -0.000227237 -0.000297195 -0.000345884 25 1 -0.000004760 0.000359214 -0.000582936 26 6 0.000685168 0.002281640 0.001328206 27 1 -0.000310210 -0.000227664 -0.000310473 28 1 -0.000200031 0.000154095 -0.000135247 29 6 0.000073446 -0.000604756 -0.000743245 30 1 -0.000210377 0.000109913 0.000190861 31 1 -0.000130106 0.000083344 0.000277986 32 1 0.000237044 0.000108005 0.000155310 33 6 0.005058593 0.006135991 0.004964292 34 1 0.003782719 0.001374813 -0.001963704 35 1 0.000922437 -0.002329197 -0.000969007 36 6 -0.004928722 -0.002389355 0.000915754 37 1 -0.000654130 -0.001980345 -0.001439655 38 1 0.001674866 -0.000273011 -0.000463716 39 1 0.000866494 0.000931093 -0.001968714 40 1 -0.000063301 0.000150544 -0.000143127 41 1 -0.000435902 -0.000057658 -0.000225635 42 1 -0.000619919 0.000290971 -0.000303935 ------------------------------------------------------------------- Cartesian Forces: Max 0.007295052 RMS 0.001894145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006395244 RMS 0.001240164 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.67D-03 DEPred=-6.58D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-01 DXNew= 4.1339D+00 2.8116D+00 Trust test= 1.01D+00 RLast= 9.37D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00238 0.00245 0.00669 Eigenvalues --- 0.00769 0.00777 0.01039 0.01296 0.01303 Eigenvalues --- 0.01350 0.01476 0.01549 0.01824 0.01837 Eigenvalues --- 0.03441 0.03896 0.04180 0.04427 0.04550 Eigenvalues --- 0.04702 0.04831 0.04922 0.05120 0.05184 Eigenvalues --- 0.05285 0.05307 0.05352 0.05378 0.05405 Eigenvalues --- 0.05526 0.05583 0.05594 0.05598 0.05613 Eigenvalues --- 0.05797 0.05904 0.06213 0.06419 0.09462 Eigenvalues --- 0.09714 0.10053 0.10335 0.11063 0.11127 Eigenvalues --- 0.11271 0.11438 0.12182 0.12546 0.12776 Eigenvalues --- 0.12995 0.13275 0.13500 0.13775 0.14234 Eigenvalues --- 0.14376 0.14810 0.15386 0.15593 0.15892 Eigenvalues --- 0.15983 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16028 0.16052 0.16076 0.16191 Eigenvalues --- 0.16564 0.17332 0.20004 0.21897 0.22382 Eigenvalues --- 0.23306 0.24254 0.24368 0.25250 0.28505 Eigenvalues --- 0.28528 0.28544 0.29137 0.31000 0.36267 Eigenvalues --- 0.37062 0.37188 0.37210 0.37223 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 --- 0.37250 0.37265 0.37338 0.37640 0.38356 Eigenvalues --- 0.39512 0.40879 0.41265 0.51977 0.59064 RFO step: Lambda=-4.10603722D-03 EMin= 1.90484431D-03 Quartic linear search produced a step of 0.48646. Iteration 1 RMS(Cart)= 0.12545467 RMS(Int)= 0.01029861 Iteration 2 RMS(Cart)= 0.01265829 RMS(Int)= 0.00115776 Iteration 3 RMS(Cart)= 0.00022335 RMS(Int)= 0.00114253 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00114253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78974 -0.00162 0.00402 -0.00876 -0.00463 4.78511 R2 4.74845 -0.00093 0.00504 -0.00567 -0.00079 4.74766 R3 3.95314 0.00061 0.00137 0.00278 0.00415 3.95729 R4 4.04803 -0.00362 -0.01653 -0.02623 -0.04276 4.00527 R5 4.83500 -0.00321 -0.02021 -0.02435 -0.04454 4.79046 R6 4.77257 -0.00075 -0.01609 -0.00544 -0.02151 4.75107 R7 3.96535 -0.00022 -0.00041 -0.00394 -0.00434 3.96101 R8 3.94829 -0.00173 -0.01804 -0.01204 -0.03008 3.91821 R9 2.06855 0.00165 -0.00016 0.00460 0.00444 2.07299 R10 2.07544 0.00061 -0.00045 0.00142 0.00097 2.07641 R11 2.08037 -0.00007 0.00270 -0.00062 0.00208 2.08245 R12 2.08001 -0.00012 -0.00055 -0.00020 -0.00075 2.07925 R13 2.07611 0.00027 -0.00074 0.00084 0.00010 2.07621 R14 2.07359 0.00039 -0.00025 0.00111 0.00086 2.07445 R15 2.72376 0.00429 -0.00194 0.01144 0.00949 2.73325 R16 2.71634 0.00640 -0.00863 0.01403 0.00540 2.72174 R17 2.74025 0.00082 -0.00344 0.00084 -0.00260 2.73765 R18 2.75851 0.00093 -0.00402 0.00094 -0.00308 2.75543 R19 2.07272 -0.00006 0.00261 -0.00110 0.00151 2.07422 R20 2.06101 0.00064 -0.00105 0.00212 0.00107 2.06209 R21 2.87851 0.00019 0.00311 -0.00115 0.00196 2.88047 R22 2.06813 -0.00059 -0.00090 -0.00083 -0.00173 2.06640 R23 2.06711 0.00027 -0.00068 0.00080 0.00012 2.06723 R24 2.06659 0.00024 0.00013 0.00061 0.00074 2.06734 R25 2.06629 0.00004 -0.00105 -0.00010 -0.00116 2.06513 R26 2.05968 0.00038 -0.00093 0.00190 0.00098 2.06066 R27 2.87771 -0.00045 0.00162 -0.00177 -0.00015 2.87756 R28 2.06457 0.00016 0.00048 0.00127 0.00176 2.06633 R29 2.06959 0.00008 -0.00041 0.00011 -0.00030 2.06929 R30 2.06843 0.00003 0.00011 -0.00011 0.00000 2.06843 R31 2.06801 0.00003 0.00002 0.00007 0.00009 2.06810 R32 2.06666 -0.00004 0.00089 -0.00011 0.00078 2.06744 R33 2.87431 -0.00024 0.00193 -0.00166 0.00027 2.87458 R34 2.06614 0.00011 -0.00028 0.00039 0.00011 2.06625 R35 2.06585 0.00020 -0.00033 0.00064 0.00032 2.06617 R36 2.06816 0.00029 -0.00061 0.00075 0.00014 2.06830 R37 2.06467 0.00097 -0.00189 0.00065 -0.00124 2.06343 R38 2.06216 0.00036 -0.00164 0.00160 -0.00004 2.06211 R39 2.91143 -0.00462 0.00893 -0.02033 -0.01140 2.90003 R40 2.07074 -0.00108 -0.00054 -0.00273 -0.00327 2.06747 R41 2.06255 0.00097 -0.00068 0.00295 0.00227 2.06482 R42 2.06803 -0.00048 0.00349 -0.00247 0.00102 2.06905 A1 1.54079 -0.00140 0.00071 -0.00613 -0.00609 1.53471 A2 2.20284 0.00042 -0.00237 -0.00209 -0.00461 2.19823 A3 1.68723 0.00052 -0.01260 0.00368 -0.00900 1.67822 A4 2.22052 0.00090 -0.00549 0.00010 -0.00503 2.21549 A5 1.71011 0.00005 -0.02172 0.00004 -0.02153 1.68858 A6 1.97786 -0.00059 0.03176 0.00443 0.03604 2.01390 A7 1.52680 -0.00111 0.00963 -0.00298 0.00614 1.53294 A8 2.14441 0.00062 0.02014 0.00620 0.02445 2.16885 A9 1.76736 -0.00001 0.02224 -0.00086 0.02275 1.79011 A10 2.06481 0.00199 0.02620 0.01960 0.04112 2.10593 A11 1.83830 -0.00111 -0.06210 -0.01391 -0.07616 1.76215 A12 2.03718 -0.00071 -0.01432 -0.00956 -0.02484 2.01234 A13 1.53844 0.00152 -0.01559 0.01105 -0.00571 1.53273 A14 1.55966 0.00091 -0.01701 0.00678 -0.01129 1.54837 A15 2.10112 -0.00300 -0.00850 -0.02427 -0.03267 2.06845 A16 1.93509 0.00186 0.01744 0.01015 0.02736 1.96246 A17 1.85083 0.00263 0.00246 0.01918 0.02132 1.87215 A18 1.87550 -0.00054 0.00513 -0.01303 -0.00778 1.86772 A19 1.84632 -0.00017 -0.00859 0.00289 -0.00565 1.84067 A20 1.83553 -0.00057 -0.00992 0.01017 -0.00044 1.83509 A21 1.95875 0.00031 0.00816 0.00403 0.01224 1.97099 A22 1.95669 -0.00007 -0.00464 -0.00040 -0.00515 1.95154 A23 1.98755 -0.00068 -0.00809 -0.00532 -0.01347 1.97408 A24 1.84650 0.00016 0.00226 0.00280 0.00506 1.85157 A25 1.84745 0.00028 0.00073 0.00203 0.00285 1.85030 A26 1.85676 0.00005 0.00235 -0.00278 -0.00063 1.85613 A27 2.18166 -0.00175 0.04229 -0.01039 0.02812 2.20978 A28 2.03465 0.00106 0.02034 0.00053 0.01663 2.05128 A29 2.04657 0.00073 -0.03790 0.01353 -0.02936 2.01721 A30 2.06875 -0.00184 0.00305 -0.00831 -0.00535 2.06340 A31 2.08935 0.00236 -0.00365 0.01275 0.00901 2.09835 A32 2.12509 -0.00052 0.00061 -0.00442 -0.00390 2.12119 A33 1.91041 -0.00193 -0.00695 -0.00317 -0.01020 1.90021 A34 1.82254 -0.00080 0.00048 -0.00315 -0.00255 1.81999 A35 1.96630 0.00434 0.00497 0.02150 0.02649 1.99278 A36 1.87226 0.00078 0.00591 -0.00289 0.00297 1.87522 A37 1.93878 -0.00026 -0.00403 0.00361 -0.00045 1.93833 A38 1.94794 -0.00234 -0.00012 -0.01737 -0.01750 1.93045 A39 1.94578 0.00234 -0.00312 0.01916 0.01601 1.96179 A40 1.91384 -0.00127 0.00010 -0.01309 -0.01296 1.90087 A41 1.93665 0.00005 0.00321 0.00049 0.00363 1.94028 A42 1.87820 -0.00062 -0.00112 -0.00499 -0.00605 1.87215 A43 1.89729 -0.00077 0.00136 0.00003 0.00127 1.89857 A44 1.89031 0.00021 -0.00049 -0.00223 -0.00274 1.88757 A45 1.84829 -0.00104 -0.00216 -0.01102 -0.01319 1.83511 A46 1.90986 -0.00097 -0.00104 -0.00087 -0.00207 1.90779 A47 1.93528 0.00240 0.00055 0.00916 0.00964 1.94491 A48 1.87757 0.00045 0.00217 0.00117 0.00337 1.88094 A49 1.94688 -0.00081 -0.00354 -0.00792 -0.01142 1.93545 A50 1.94265 -0.00015 0.00379 0.00838 0.01213 1.95478 A51 1.92462 0.00072 -0.00978 0.00587 -0.00391 1.92071 A52 1.92072 -0.00045 0.00557 -0.00517 0.00036 1.92108 A53 1.93149 0.00093 0.00194 0.00796 0.00988 1.94136 A54 1.89779 -0.00043 -0.00152 -0.00531 -0.00682 1.89097 A55 1.90230 -0.00072 0.00303 -0.00407 -0.00104 1.90127 A56 1.88613 -0.00009 0.00096 0.00037 0.00126 1.88739 A57 1.84626 -0.00043 -0.00102 -0.00196 -0.00300 1.84326 A58 1.85821 -0.00029 0.00205 -0.00046 0.00159 1.85980 A59 2.03234 0.00049 -0.00236 -0.00314 -0.00552 2.02682 A60 1.88005 0.00017 0.00388 0.00201 0.00589 1.88594 A61 1.91458 0.00000 -0.00007 0.00090 0.00081 1.91539 A62 1.92534 0.00002 -0.00186 0.00282 0.00095 1.92629 A63 1.96382 0.00029 -0.00244 0.00198 -0.00048 1.96335 A64 1.96529 0.00028 -0.00332 0.00200 -0.00133 1.96396 A65 1.87400 -0.00008 0.00231 0.00004 0.00236 1.87635 A66 1.90603 -0.00031 -0.00104 -0.00179 -0.00287 1.90316 A67 1.87571 -0.00011 0.00302 -0.00123 0.00179 1.87750 A68 1.87442 -0.00011 0.00213 -0.00126 0.00087 1.87529 A69 1.87541 0.00344 -0.00738 0.01662 0.00887 1.88428 A70 1.82593 0.00133 0.00304 0.01230 0.01559 1.84152 A71 2.00881 -0.00619 -0.00588 -0.02830 -0.03426 1.97455 A72 1.90621 -0.00254 -0.00467 -0.02213 -0.02680 1.87941 A73 1.94239 0.00122 -0.00812 0.01228 0.00388 1.94627 A74 1.89991 0.00271 0.02395 0.00829 0.03245 1.93236 A75 1.98401 -0.00271 0.00088 -0.01582 -0.01499 1.96902 A76 1.92135 -0.00095 -0.00157 -0.00809 -0.00977 1.91158 A77 1.92383 0.00030 -0.00906 0.00296 -0.00615 1.91768 A78 1.88249 0.00158 0.00444 0.00445 0.00879 1.89128 A79 1.88193 0.00173 0.00503 0.01512 0.02015 1.90208 A80 1.86588 0.00029 0.00076 0.00284 0.00350 1.86937 D1 -0.33842 -0.00018 -0.03505 0.01193 -0.02287 -0.36129 D2 2.04804 -0.00003 -0.04406 0.00420 -0.03955 2.00848 D3 -2.04601 -0.00006 -0.01336 0.01265 -0.00071 -2.04672 D4 0.34286 0.00001 0.03521 -0.01339 0.02138 0.36425 D5 -2.03102 0.00022 0.04214 -0.00391 0.03805 -1.99296 D6 2.02705 0.00034 0.02278 -0.01052 0.01195 2.03900 D7 1.56253 0.00031 -0.00022 0.00194 0.00193 1.56446 D8 -2.64527 0.00068 0.00511 0.00803 0.01333 -2.63194 D9 -0.53601 0.00020 -0.00149 0.00013 -0.00105 -0.53706 D10 -2.61509 -0.00051 -0.00939 -0.01176 -0.02135 -2.63644 D11 -0.53970 -0.00013 -0.00406 -0.00567 -0.00995 -0.54965 D12 1.56956 -0.00061 -0.01066 -0.01357 -0.02433 1.54523 D13 -0.50038 -0.00023 -0.01232 -0.00652 -0.01892 -0.51930 D14 1.57501 0.00015 -0.00699 -0.00042 -0.00752 1.56749 D15 -2.59892 -0.00034 -0.01359 -0.00832 -0.02190 -2.62082 D16 1.99321 -0.00071 0.03038 -0.00762 0.02635 2.01956 D17 -0.92654 -0.00102 -0.05113 -0.02918 -0.08395 -1.01048 D18 0.43651 0.00064 0.03449 -0.00191 0.03604 0.47255 D19 -2.48324 0.00033 -0.04702 -0.02347 -0.07426 -2.55749 D20 -1.94634 -0.00016 0.03681 -0.00498 0.03561 -1.91073 D21 1.41710 -0.00047 -0.04470 -0.02655 -0.07469 1.34241 D22 0.33682 0.00016 0.03594 -0.01191 0.02422 0.36104 D23 -1.80040 -0.00171 -0.00826 -0.03630 -0.04251 -1.84290 D24 2.17169 -0.00119 -0.02547 -0.02668 -0.05220 2.11949 D25 -0.33970 -0.00013 -0.03610 0.01214 -0.02414 -0.36384 D26 1.86618 0.00058 -0.00001 0.02430 0.02562 1.89180 D27 -2.10231 0.00019 -0.06280 0.01396 -0.04843 -2.15074 D28 -2.65911 0.00072 -0.01693 0.01430 -0.00195 -2.66106 D29 -0.45007 -0.00091 0.00046 -0.01671 -0.01580 -0.46587 D30 1.53339 0.00073 -0.00160 0.01050 0.00977 1.54316 D31 1.76065 0.00015 -0.06353 -0.00259 -0.06758 1.69307 D32 -2.31349 -0.00148 -0.04614 -0.03360 -0.08143 -2.39492 D33 -0.33004 0.00016 -0.04820 -0.00639 -0.05586 -0.38590 D34 -0.46273 0.00055 0.02320 0.00856 0.03257 -0.43015 D35 1.74632 -0.00109 0.04059 -0.02245 0.01872 1.76504 D36 -2.55342 0.00056 0.03853 0.00476 0.04429 -2.50912 D37 2.75962 -0.00005 -0.01265 -0.02710 -0.03860 2.72102 D38 -0.38318 0.00032 -0.01060 -0.00446 -0.01386 -0.39704 D39 -1.94469 -0.00144 -0.00557 -0.03329 -0.04300 -1.98769 D40 1.19569 -0.00108 -0.00352 -0.01065 -0.01826 1.17744 D41 0.38540 -0.00031 -0.04910 -0.02713 -0.07332 0.31208 D42 -2.75740 0.00005 -0.04705 -0.00449 -0.04858 -2.80598 D43 -1.72901 -0.00060 -0.06648 -0.05876 -0.12424 -1.85326 D44 0.27085 -0.00096 -0.06251 -0.06508 -0.12660 0.14425 D45 2.38785 -0.00191 -0.05962 -0.07633 -0.13489 2.25295 D46 1.18936 -0.00025 0.02893 -0.03858 -0.01069 1.17868 D47 -3.09396 -0.00061 0.03290 -0.04490 -0.01304 -3.10700 D48 -0.97696 -0.00156 0.03578 -0.05615 -0.02134 -0.99830 D49 -2.16974 -0.00033 -0.02541 -0.01860 -0.04676 -2.21650 D50 -0.14491 -0.00106 -0.03256 -0.03055 -0.06587 -0.21078 D51 1.93912 -0.00028 -0.00417 -0.02780 -0.03485 1.90427 D52 1.17603 -0.00029 -0.11910 -0.03545 -0.15171 1.02432 D53 -3.08233 -0.00102 -0.12626 -0.04740 -0.17082 3.03004 D54 -0.99830 -0.00023 -0.09787 -0.04465 -0.13980 -1.13810 D55 0.68550 -0.00045 -0.07635 -0.02690 -0.10333 0.58217 D56 2.70457 -0.00095 -0.07547 -0.03178 -0.10729 2.59728 D57 -1.42912 -0.00019 -0.07104 -0.01566 -0.08677 -1.51589 D58 -2.45485 -0.00082 -0.07843 -0.05004 -0.12842 -2.58327 D59 -0.43578 -0.00132 -0.07754 -0.05492 -0.13238 -0.56816 D60 1.71371 -0.00056 -0.07311 -0.03880 -0.11186 1.60185 D61 -0.92648 0.00005 0.00088 0.00112 0.00198 -0.92450 D62 1.07045 -0.00008 0.00572 0.00231 0.00800 1.07845 D63 -3.05797 0.00005 0.00329 0.00349 0.00674 -3.05123 D64 2.21387 0.00042 0.00300 0.02451 0.02755 2.24142 D65 -2.07239 0.00029 0.00784 0.02570 0.03358 -2.03881 D66 0.08237 0.00042 0.00541 0.02688 0.03232 0.11469 D67 1.12655 0.00050 0.00555 0.04301 0.04867 1.17523 D68 -3.07847 0.00037 0.00226 0.04033 0.04263 -3.03583 D69 -0.99098 -0.00016 0.00372 0.02944 0.03321 -0.95777 D70 -1.02404 0.00003 0.01403 0.02866 0.04272 -0.98133 D71 1.05412 -0.00010 0.01073 0.02598 0.03668 1.09080 D72 -3.14157 -0.00063 0.01219 0.01510 0.02725 -3.11432 D73 -3.11267 0.00078 0.00933 0.04151 0.05083 -3.06183 D74 -1.03450 0.00065 0.00603 0.03883 0.04479 -0.98971 D75 1.05299 0.00012 0.00749 0.02795 0.03536 1.08835 D76 1.03487 -0.00006 -0.02980 -0.00583 -0.03566 0.99920 D77 3.12845 -0.00042 -0.03430 -0.01198 -0.04634 3.08211 D78 -1.07128 -0.00024 -0.02842 -0.00979 -0.03824 -1.10952 D79 -1.02058 0.00020 -0.02517 0.00709 -0.01809 -1.03867 D80 1.07300 -0.00017 -0.02967 0.00094 -0.02876 1.04424 D81 -3.12673 0.00002 -0.02380 0.00313 -0.02066 3.13579 D82 -3.11785 0.00028 -0.02813 0.00527 -0.02281 -3.14066 D83 -1.02428 -0.00009 -0.03264 -0.00088 -0.03348 -1.05776 D84 1.05918 0.00010 -0.02676 0.00131 -0.02538 1.03380 D85 -1.06766 -0.00003 0.01378 0.00630 0.02007 -1.04759 D86 1.09557 0.00000 0.00781 0.00702 0.01484 1.11042 D87 -3.12801 -0.00001 0.01000 0.00665 0.01665 -3.11136 D88 3.12030 0.00018 0.01685 0.01039 0.02723 -3.13565 D89 -0.99965 0.00022 0.01088 0.01111 0.02200 -0.97765 D90 1.05995 0.00020 0.01307 0.01074 0.02381 1.08376 D91 1.05200 -0.00004 0.01326 0.00566 0.01890 1.07091 D92 -3.06795 0.00000 0.00729 0.00638 0.01367 -3.05428 D93 -1.00835 -0.00002 0.00948 0.00600 0.01548 -0.99287 D94 1.66676 -0.00013 -0.08829 -0.12072 -0.20891 1.45785 D95 -2.50245 -0.00066 -0.08310 -0.13183 -0.21480 -2.71725 D96 -0.44832 -0.00071 -0.08875 -0.13146 -0.22005 -0.66837 D97 -0.47206 -0.00102 -0.06669 -0.13134 -0.19814 -0.67020 D98 1.64192 -0.00155 -0.06149 -0.14245 -0.20403 1.43789 D99 -2.58714 -0.00159 -0.06714 -0.14209 -0.20928 -2.79642 D100 -2.57387 -0.00040 -0.07154 -0.11694 -0.18856 -2.76243 D101 -0.45989 -0.00093 -0.06635 -0.12805 -0.19445 -0.65434 D102 1.59424 -0.00098 -0.07199 -0.12769 -0.19970 1.39454 Item Value Threshold Converged? Maximum Force 0.006395 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.716998 0.001800 NO RMS Displacement 0.128387 0.001200 NO Predicted change in Energy=-3.610847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.289174 -2.526504 -0.044617 2 12 0 -2.771165 -0.055219 -0.331101 3 17 0 -0.239368 -0.000625 -0.215921 4 17 0 -2.674539 -2.336679 0.720844 5 6 0 -3.880275 0.269422 -2.079818 6 1 0 -4.895672 0.674335 -1.988312 7 1 0 -3.346580 0.900449 -2.803909 8 1 0 -3.996858 -0.706063 -2.579024 9 6 0 0.476127 -3.869833 -1.457089 10 8 0 0.582887 -2.640738 1.883783 11 8 0 -3.321888 1.106169 1.295853 12 6 0 -0.045560 -3.141552 3.086379 13 1 0 -0.293792 -2.293123 3.737028 14 1 0 -0.985575 -3.573344 2.739006 15 6 0 0.778940 -4.182645 3.834545 16 1 0 1.691431 -3.760881 4.264889 17 1 0 0.183025 -4.579237 4.661761 18 1 0 1.050760 -5.016103 3.180121 19 6 0 -4.622621 1.743615 1.273652 20 1 0 -5.270887 1.050746 0.731488 21 1 0 -5.001493 1.825455 2.292891 22 6 0 -4.567938 3.095577 0.575118 23 1 0 -4.185351 2.976633 -0.442289 24 1 0 -5.571627 3.529558 0.517348 25 1 0 -3.924506 3.795948 1.116918 26 6 0 -2.401045 1.290849 2.411215 27 1 0 -2.106835 0.283044 2.720190 28 1 0 -1.517397 1.792875 2.006169 29 6 0 -2.943511 2.057398 3.607908 30 1 0 -3.257446 3.071876 3.347462 31 1 0 -3.775057 1.540494 4.094527 32 1 0 -2.134491 2.139659 4.340470 33 6 0 1.883974 -2.049317 2.062120 34 1 0 2.539618 -2.804068 2.501180 35 1 0 2.248999 -1.838190 1.055665 36 6 0 1.853604 -0.769340 2.908188 37 1 0 1.866744 -0.971090 3.983404 38 1 0 2.719460 -0.149331 2.663696 39 1 0 0.960119 -0.184484 2.666483 40 1 0 1.531167 -4.125548 -1.277789 41 1 0 -0.072539 -4.821707 -1.454400 42 1 0 0.427542 -3.488081 -2.485176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.514200 0.000000 3 Cl 2.532171 2.535003 0.000000 4 Cl 2.512355 2.514157 3.502104 0.000000 5 C 4.985503 2.096075 4.099176 4.011143 0.000000 6 H 5.936593 2.791438 5.027733 4.619433 1.096977 7 H 5.357744 2.712782 4.142992 4.832652 1.098788 8 H 4.846044 2.641795 4.494511 3.911082 1.101984 9 C 2.094109 5.134592 4.125918 4.125608 6.041478 10 O 2.119497 4.779151 3.472039 3.472132 6.640706 11 O 4.918387 2.073426 3.607268 3.550057 3.522371 12 C 3.200121 5.351032 4.561597 3.626997 7.282127 13 H 3.788843 5.262629 4.569936 3.842814 7.298301 14 H 3.054408 4.999109 4.696034 2.907734 6.809347 15 C 4.351043 6.855034 5.910374 5.002923 8.746935 16 H 4.900850 7.400663 6.159965 5.800888 9.356418 17 H 5.156227 7.356809 6.703274 5.359623 9.244933 18 H 4.288643 7.179565 6.192943 5.206266 8.939733 19 C 6.224991 3.039560 4.947131 4.555154 3.737658 20 H 6.181951 2.932723 5.226772 4.267996 3.232292 21 H 6.827111 3.923854 5.683884 5.020897 4.774825 22 C 7.092227 3.738602 5.380402 5.754616 3.938111 23 H 6.754469 3.347299 4.948342 5.645061 3.178610 24 H 8.055805 4.627426 6.436836 6.545782 4.498270 25 H 7.384998 4.272990 5.456250 6.271237 4.759986 26 C 5.006325 3.077204 3.639037 4.011373 4.837439 27 H 4.340692 3.141040 3.491224 3.344043 5.117162 28 H 4.936729 3.232679 3.128527 4.477081 4.959777 29 C 6.434174 4.473102 5.115614 5.264541 6.035281 30 H 7.187399 4.852527 5.589880 6.040810 6.139792 31 H 6.769369 4.810434 5.784125 5.255982 6.304699 32 H 6.663877 5.200617 5.378941 5.781950 6.911269 33 C 3.064086 5.601272 3.727625 4.760424 7.467179 34 H 3.815782 6.616827 4.792149 5.529510 8.464449 35 H 2.850741 5.504921 3.344480 4.960023 7.200089 36 C 4.049467 5.691349 3.838165 5.267362 7.670502 37 H 4.826205 6.400311 4.797066 5.756074 8.445695 38 H 4.694443 6.254969 4.131461 6.136318 8.138353 39 H 3.794187 4.787974 3.127431 4.650612 6.794322 40 H 2.718694 5.997820 4.612737 4.988240 7.017315 41 H 2.702291 5.591403 4.980411 4.204456 6.388238 42 H 2.719309 5.162975 4.213863 4.607298 5.730657 6 7 8 9 10 6 H 0.000000 7 H 1.765223 0.000000 8 H 1.749945 1.747660 0.000000 9 C 7.056053 6.259601 5.592475 0.000000 10 O 7.483143 7.067897 6.680844 3.561389 0.000000 11 O 3.667290 4.104994 4.330640 6.838436 5.443551 12 C 7.989810 7.869562 7.324012 4.630945 1.446375 13 H 7.922286 7.893179 7.491594 5.482484 2.079404 14 H 7.461847 7.504204 6.750598 4.453278 2.015250 15 C 9.470857 9.323456 8.719446 5.309513 2.494271 16 H 10.107600 9.852790 9.408916 5.850630 2.855391 17 H 9.880113 9.910666 9.214221 6.166805 3.410987 18 H 9.718736 9.494777 8.787641 4.811221 2.746226 19 C 3.443592 4.354964 4.608212 8.060085 6.833164 20 H 2.771242 4.027975 3.958412 7.875922 7.015805 21 H 4.434521 5.437991 5.581526 8.746598 7.162371 22 C 3.541327 4.210478 4.972647 8.836820 7.819777 23 H 2.862746 3.254431 4.261856 8.344656 7.726679 24 H 3.858438 4.784746 5.477947 9.758315 8.821436 25 H 4.508890 4.908238 5.825232 9.206263 7.895290 26 C 5.095006 5.314505 5.606850 7.062190 4.963810 27 H 5.486411 5.695070 5.712459 6.431776 4.059887 28 H 5.349743 5.222947 5.780693 6.930696 4.907453 29 C 6.086170 6.527817 6.857433 8.513529 6.122137 30 H 6.074741 6.523987 7.067022 9.230959 7.037363 31 H 6.245553 6.941301 7.045034 8.841077 6.431311 32 H 7.058666 7.351663 7.710120 8.748772 6.022595 33 C 8.353914 7.729039 7.611093 4.204895 1.440281 34 H 9.356193 8.747270 8.540235 4.589307 2.058312 35 H 8.162408 7.328503 7.314603 3.685727 2.026275 36 C 8.462425 7.903048 8.021310 5.528665 2.483195 37 H 9.170556 8.760652 8.804405 6.319453 2.973958 38 H 8.961576 8.233686 8.538443 5.987950 3.373473 39 H 7.529606 7.046270 7.235953 5.551566 2.605399 40 H 8.052824 7.168131 6.629113 1.100294 3.619313 41 H 7.331722 6.729308 5.796860 1.098684 4.040999 42 H 6.775632 5.796963 5.227212 1.097752 4.453080 11 12 13 14 15 11 O 0.000000 12 C 5.655391 0.000000 13 H 5.165645 1.097631 0.000000 14 H 5.425762 1.091210 1.764533 0.000000 15 C 7.157745 1.524279 2.174984 2.164478 0.000000 16 H 7.591885 2.188514 2.524690 3.087046 1.093491 17 H 7.479144 2.144998 2.511733 2.464636 1.093931 18 H 7.755819 2.173624 3.087488 2.534323 1.093987 19 C 1.448702 6.935440 6.411103 6.606468 8.417577 20 H 2.029822 7.101051 6.707176 6.616362 8.580079 21 H 2.081473 7.061307 6.419554 6.743415 8.478642 22 C 2.455573 8.103093 7.569946 7.873388 9.601327 23 H 2.695429 8.186670 7.770538 7.953704 9.705192 24 H 3.397088 9.035543 8.492673 8.741787 10.526707 25 H 2.762259 8.188646 7.558033 8.097836 9.652246 26 C 1.458112 5.064616 4.363846 5.076551 6.488244 27 H 2.045147 4.013827 3.310245 4.016131 5.432483 28 H 2.057255 5.261343 4.603093 5.442076 6.657550 29 C 2.528557 5.974880 5.095558 6.024429 7.269535 30 H 2.842052 6.999362 6.141517 7.049154 8.316114 31 H 2.868201 6.070179 5.190726 5.980801 7.318525 32 H 3.427492 5.816148 4.837549 6.043434 6.979654 33 C 6.135573 2.442373 2.758156 3.318907 2.985579 34 H 7.148428 2.671984 3.133145 3.615982 2.603522 35 H 6.305690 3.329799 3.723232 4.038176 3.921699 36 C 5.736103 3.044006 2.760471 3.993995 3.696443 37 H 6.201600 3.028609 2.544876 4.056597 3.394049 38 H 6.320219 4.096022 3.850659 5.045475 4.626460 39 H 4.677606 3.151501 2.676700 3.908370 4.169231 40 H 7.585950 4.743446 5.642397 4.772165 5.167694 41 H 7.298074 4.841727 5.778721 4.469530 5.395031 42 H 7.032890 5.602333 6.376839 5.412601 6.367478 16 17 18 19 20 16 H 0.000000 17 H 1.761393 0.000000 18 H 1.778416 1.771742 0.000000 19 C 8.894618 8.634349 9.028602 0.000000 20 H 9.171181 8.768633 9.097565 1.092821 0.000000 21 H 8.938186 8.573847 9.177355 1.090454 1.763725 22 C 9.990251 9.908333 10.205643 1.522740 2.167930 23 H 10.103870 10.110648 10.218734 2.157774 2.503034 24 H 10.952012 10.772406 11.134391 2.159212 2.506153 25 H 9.927444 9.979051 10.327745 2.173477 3.081790 26 C 6.760506 6.797079 7.230754 2.536621 3.333935 27 H 5.759015 5.714450 6.185701 3.248834 3.815171 28 H 6.800192 7.109671 7.371280 3.190834 4.032896 29 C 7.467709 7.411528 8.134593 2.892512 3.834556 30 H 8.486438 8.491393 9.165372 2.815790 3.870689 31 H 7.616830 7.310218 8.192289 2.952449 3.713137 32 H 7.032764 7.114610 7.918154 3.969007 4.903821 33 C 2.796197 4.006477 3.278107 7.572569 7.910311 34 H 2.178436 3.656893 2.751501 8.572393 8.887935 35 H 3.782426 4.978506 4.006023 7.752162 8.062241 36 C 3.288807 4.514551 4.330531 7.136396 7.668710 37 H 2.809431 4.039036 4.203953 7.538186 8.099912 38 H 4.082151 5.481774 5.170757 7.708543 8.307784 39 H 3.985014 4.888647 4.859689 6.068322 6.640440 40 H 5.556973 6.107501 4.571306 8.878402 8.780612 41 H 6.078422 6.126298 4.772670 8.440910 8.141661 42 H 6.872788 7.233886 5.900749 8.185572 7.963666 21 22 23 24 25 21 H 0.000000 22 C 2.179890 0.000000 23 H 3.077744 1.093453 0.000000 24 H 2.526177 1.095019 1.774370 0.000000 25 H 2.534888 1.094565 1.780575 1.772979 0.000000 26 C 2.657468 3.365073 3.764054 4.318696 3.204943 27 H 3.307667 4.309141 4.645097 5.234228 4.267892 28 H 3.496026 3.612580 3.809752 4.655044 3.255340 29 C 2.453235 3.593660 4.334889 4.315763 3.192169 30 H 2.389014 3.066569 3.902858 3.684352 2.438151 31 H 2.198008 3.928508 4.776352 4.469926 3.738390 32 H 3.537090 4.584028 5.270801 5.325597 4.042120 33 C 7.904225 8.385003 8.268552 9.439076 8.294515 34 H 8.851227 9.435723 9.343753 10.480586 9.341375 35 H 8.217218 8.428738 8.174794 9.500773 8.358196 36 C 7.355536 7.849650 7.856653 8.906778 7.578725 37 H 7.605997 8.340224 8.473438 9.359420 8.029943 38 H 7.978120 8.246076 8.191167 9.321114 7.880358 39 H 6.302400 6.759587 6.792127 7.815151 6.488802 40 H 9.530993 9.632081 9.155195 10.595887 9.912068 41 H 9.084137 9.327965 8.874328 10.191731 9.783318 42 H 8.974298 8.812762 8.200286 9.708369 9.218052 26 27 28 29 30 26 C 0.000000 27 H 1.094393 0.000000 28 H 1.094042 1.771116 0.000000 29 C 1.521164 2.153230 2.160865 0.000000 30 H 2.186788 3.081389 2.542181 1.093414 0.000000 31 H 2.187183 2.500589 3.085768 1.093369 1.780774 32 H 2.124513 2.464364 2.439267 1.094498 1.765253 33 C 5.444260 4.668996 5.131754 6.523739 7.369730 34 H 6.417678 5.582809 6.151121 7.411032 8.297522 35 H 5.766395 5.122848 5.317314 6.975077 7.725414 36 C 4.753252 4.102187 4.329231 5.611806 6.408646 37 H 5.079584 4.354067 4.795975 5.696603 6.557997 38 H 5.325171 4.845954 4.706960 6.150644 6.824011 39 H 3.679564 3.102850 3.237908 4.598982 5.371729 40 H 7.642538 6.975283 7.423331 9.062096 9.804421 41 H 7.597912 6.901018 7.603673 9.010634 9.772931 42 H 7.403629 6.909435 7.200241 8.901798 9.520076 31 32 33 34 35 31 H 0.000000 32 H 1.763786 0.000000 33 C 7.003003 6.235901 0.000000 34 H 7.828735 7.047746 1.091921 0.000000 35 H 7.545823 6.769654 1.091224 1.762638 0.000000 36 C 6.198755 5.139904 1.534632 2.185495 2.174998 37 H 6.176595 5.080762 2.203226 2.451440 3.077278 38 H 6.861599 5.622446 2.160990 2.665780 2.378937 39 H 5.238010 4.216692 2.167110 3.063391 2.643991 40 H 9.440435 9.179036 3.948442 4.128424 3.345489 41 H 9.218288 9.289391 4.886717 5.151781 4.537769 42 H 9.286598 9.210044 4.986896 5.458249 4.310151 36 37 38 39 40 36 C 0.000000 37 H 1.094059 0.000000 38 H 1.092655 1.773145 0.000000 39 H 1.094895 1.781853 1.759695 0.000000 40 H 5.374988 6.143563 5.723429 5.604940 0.000000 41 H 6.258105 6.939582 6.825326 6.289030 1.757186 42 H 6.205931 7.088659 6.550651 6.143043 1.755601 41 42 41 H 0.000000 42 H 1.758164 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.793876 -1.450422 -0.075434 2 12 0 -1.709637 -1.191381 0.013383 3 17 0 0.044985 -0.719024 -1.754220 4 17 0 0.111851 -1.001079 1.735866 5 6 0 -2.990576 -2.850365 -0.008941 6 1 0 -3.969213 -2.762924 0.478893 7 1 0 -3.170471 -3.227729 -1.025095 8 1 0 -2.473230 -3.670132 0.515181 9 6 0 3.039919 -3.124548 -0.248558 10 8 0 2.790924 0.416232 0.041905 11 8 0 -2.644690 0.647269 0.223473 12 6 0 2.889908 1.269646 1.205472 13 1 0 2.229326 2.135406 1.068047 14 1 0 2.476221 0.668039 2.016440 15 6 0 4.310624 1.711805 1.536357 16 1 0 4.725182 2.383037 0.779184 17 1 0 4.300272 2.258216 2.483993 18 1 0 4.976725 0.851010 1.646584 19 6 0 -4.003072 0.671594 0.726410 20 1 0 -4.061696 -0.161920 1.430737 21 1 0 -4.163520 1.592995 1.287095 22 6 0 -5.015957 0.504480 -0.398257 23 1 0 -4.826811 -0.427691 -0.937626 24 1 0 -6.030326 0.465339 0.012340 25 1 0 -4.965995 1.339618 -1.104033 26 6 0 -1.950540 1.871608 -0.157630 27 1 0 -0.994397 1.845787 0.374178 28 1 0 -1.744774 1.792718 -1.229247 29 6 0 -2.673600 3.174539 0.148139 30 1 0 -3.640496 3.244972 -0.357535 31 1 0 -2.819544 3.330958 1.220375 32 1 0 -2.047427 3.992975 -0.220635 33 6 0 3.319775 0.966420 -1.179577 34 1 0 4.373903 1.199127 -1.015403 35 1 0 3.268813 0.157428 -1.910128 36 6 0 2.542817 2.194034 -1.673939 37 1 0 2.863203 3.121791 -1.190633 38 1 0 2.679580 2.302772 -2.752534 39 1 0 1.471523 2.052268 -1.497795 40 1 0 3.985617 -2.903402 -0.765661 41 1 0 3.317803 -3.530038 0.734023 42 1 0 2.577004 -3.950528 -0.804009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4304122 0.2051190 0.1735425 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 942.7703256554 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8428 LenP2D= 22801. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.76D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.012588 0.002521 0.002635 Ang= 1.50 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.990651244 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8428 LenP2D= 22801. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000566932 -0.000065446 0.004246146 2 12 -0.000941690 0.000526408 -0.000187855 3 17 -0.003243513 -0.001241881 -0.000740596 4 17 0.001296717 0.000473366 -0.000630759 5 6 0.002409535 -0.003485473 -0.001699082 6 1 -0.000400695 0.001123619 0.001051350 7 1 -0.000809247 0.001238667 0.000285756 8 1 -0.000787164 0.001056895 -0.000224152 9 6 0.000971985 0.000034170 0.000549627 10 8 -0.001006678 -0.002490637 -0.001363028 11 8 0.000923969 -0.004180827 0.000416244 12 6 -0.003791762 -0.001148746 0.001187210 13 1 0.000822067 -0.000398422 -0.000459883 14 1 -0.000640862 0.000576635 0.000231132 15 6 0.000425658 0.000857438 -0.001468207 16 1 0.000183814 -0.000689892 0.000464136 17 1 -0.000740118 0.000024829 -0.000028767 18 1 0.000087558 0.000077976 -0.000121465 19 6 0.000386809 0.002856792 -0.001852998 20 1 0.000222764 0.000075629 -0.000540535 21 1 -0.000478619 -0.000313074 0.000319395 22 6 0.000069810 -0.000980323 0.000924574 23 1 -0.000151149 0.000590540 0.000089472 24 1 -0.000203197 -0.000132042 0.000121323 25 1 0.000024088 0.000346739 -0.000654351 26 6 0.000237103 0.002391853 0.001530272 27 1 0.000066644 0.000009559 -0.000681590 28 1 -0.000131067 0.000124490 0.000063466 29 6 -0.000017612 -0.000547725 -0.000284120 30 1 0.000178972 -0.000051688 0.000406676 31 1 -0.000030111 0.000006903 0.000139943 32 1 0.000098282 0.000100320 0.000164974 33 6 0.002545929 0.005257020 0.004314824 34 1 0.003081736 0.000254441 -0.000830403 35 1 -0.001187534 0.000654141 -0.001247964 36 6 -0.002334948 -0.001492672 -0.003127351 37 1 -0.000230450 -0.000504652 -0.000204029 38 1 0.001692839 -0.000458523 0.001206005 39 1 0.001336945 -0.000415599 -0.000838356 40 1 -0.000140884 0.000023347 -0.000199209 41 1 -0.000094269 -0.000144109 -0.000171289 42 1 -0.000268587 0.000059954 -0.000156535 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257020 RMS 0.001351871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005682265 RMS 0.000944530 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -3.91D-03 DEPred=-3.61D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-01 DXNew= 4.7285D+00 2.5224D+00 Trust test= 1.08D+00 RLast= 8.41D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00239 0.00246 0.00719 Eigenvalues --- 0.00769 0.00795 0.01064 0.01301 0.01308 Eigenvalues --- 0.01366 0.01475 0.01546 0.01807 0.01837 Eigenvalues --- 0.03536 0.03930 0.04105 0.04344 0.04485 Eigenvalues --- 0.04612 0.04769 0.05037 0.05153 0.05260 Eigenvalues --- 0.05269 0.05316 0.05344 0.05363 0.05441 Eigenvalues --- 0.05469 0.05552 0.05606 0.05666 0.05676 Eigenvalues --- 0.05728 0.05779 0.05954 0.06134 0.09324 Eigenvalues --- 0.09655 0.10007 0.10199 0.11074 0.11117 Eigenvalues --- 0.11327 0.11385 0.12141 0.12483 0.12837 Eigenvalues --- 0.13125 0.13239 0.13514 0.13692 0.14211 Eigenvalues --- 0.14344 0.14860 0.15447 0.15702 0.15719 Eigenvalues --- 0.15988 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16023 0.16028 0.16054 0.16072 0.16151 Eigenvalues --- 0.16768 0.17252 0.19784 0.21725 0.22652 Eigenvalues --- 0.22874 0.24063 0.24544 0.25040 0.28506 Eigenvalues --- 0.28510 0.28534 0.29274 0.30985 0.36268 Eigenvalues --- 0.37053 0.37145 0.37210 0.37224 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 0.37241 Eigenvalues --- 0.37251 0.37297 0.37334 0.37627 0.38580 Eigenvalues --- 0.39510 0.40869 0.41139 0.51477 0.58894 RFO step: Lambda=-2.43491285D-03 EMin= 1.91173030D-03 Quartic linear search produced a step of 0.46014. Iteration 1 RMS(Cart)= 0.08259543 RMS(Int)= 0.00451163 Iteration 2 RMS(Cart)= 0.00512148 RMS(Int)= 0.00023875 Iteration 3 RMS(Cart)= 0.00003299 RMS(Int)= 0.00023738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78511 -0.00072 -0.00213 -0.00963 -0.01178 4.77333 R2 4.74766 -0.00036 -0.00036 -0.00788 -0.00833 4.73933 R3 3.95729 0.00017 0.00191 0.00318 0.00509 3.96239 R4 4.00527 -0.00199 -0.01968 -0.01686 -0.03654 3.96873 R5 4.79046 -0.00190 -0.02050 -0.02021 -0.04065 4.74981 R6 4.75107 0.00051 -0.00990 0.00093 -0.00891 4.74216 R7 3.96101 0.00026 -0.00200 0.00395 0.00195 3.96296 R8 3.91821 -0.00002 -0.01384 -0.00015 -0.01399 3.90422 R9 2.07299 0.00087 0.00204 0.00282 0.00487 2.07785 R10 2.07641 0.00013 0.00045 0.00025 0.00070 2.07710 R11 2.08245 -0.00075 0.00096 -0.00297 -0.00201 2.08044 R12 2.07925 -0.00017 -0.00035 -0.00101 -0.00136 2.07789 R13 2.07621 0.00017 0.00005 0.00016 0.00021 2.07642 R14 2.07445 0.00018 0.00039 0.00027 0.00066 2.07511 R15 2.73325 0.00168 0.00437 0.00242 0.00678 2.74004 R16 2.72174 0.00568 0.00248 0.01585 0.01834 2.74007 R17 2.73765 0.00121 -0.00120 0.00374 0.00254 2.74019 R18 2.75543 0.00154 -0.00142 0.00439 0.00297 2.75841 R19 2.07422 -0.00077 0.00069 -0.00203 -0.00134 2.07288 R20 2.06209 0.00025 0.00049 0.00059 0.00109 2.06317 R21 2.88047 -0.00078 0.00090 -0.00374 -0.00284 2.87763 R22 2.06640 0.00007 -0.00080 0.00056 -0.00024 2.06616 R23 2.06723 0.00037 0.00006 0.00107 0.00113 2.06836 R24 2.06734 0.00004 0.00034 -0.00020 0.00014 2.06748 R25 2.06513 0.00009 -0.00053 0.00024 -0.00029 2.06484 R26 2.06066 0.00044 0.00045 0.00046 0.00091 2.06157 R27 2.87756 -0.00038 -0.00007 -0.00116 -0.00123 2.87633 R28 2.06633 -0.00020 0.00081 -0.00110 -0.00029 2.06603 R29 2.06929 0.00013 -0.00014 0.00020 0.00006 2.06935 R30 2.06843 -0.00009 0.00000 -0.00054 -0.00054 2.06789 R31 2.06810 -0.00018 0.00004 -0.00099 -0.00095 2.06715 R32 2.06744 -0.00007 0.00036 -0.00052 -0.00016 2.06728 R33 2.87458 0.00001 0.00012 -0.00023 -0.00010 2.87448 R34 2.06625 -0.00020 0.00005 -0.00088 -0.00083 2.06542 R35 2.06617 0.00008 0.00014 0.00008 0.00023 2.06639 R36 2.06830 0.00019 0.00006 0.00027 0.00034 2.06864 R37 2.06343 0.00134 -0.00057 0.00203 0.00146 2.06490 R38 2.06211 0.00088 -0.00002 0.00238 0.00237 2.06448 R39 2.90003 -0.00404 -0.00525 -0.01260 -0.01785 2.88218 R40 2.06747 -0.00011 -0.00150 -0.00070 -0.00220 2.06527 R41 2.06482 0.00081 0.00104 0.00223 0.00328 2.06810 R42 2.06905 -0.00113 0.00047 -0.00254 -0.00207 2.06699 A1 1.53471 -0.00122 -0.00280 -0.01011 -0.01315 1.52156 A2 2.19823 0.00010 -0.00212 -0.00374 -0.00595 2.19228 A3 1.67822 0.00177 -0.00414 0.02338 0.01924 1.69746 A4 2.21549 0.00074 -0.00231 0.00209 -0.00029 2.21520 A5 1.68858 0.00120 -0.00991 0.02035 0.01055 1.69913 A6 2.01390 -0.00196 0.01659 -0.02106 -0.00450 2.00940 A7 1.53294 -0.00115 0.00282 -0.00972 -0.00721 1.52573 A8 2.16885 0.00045 0.01125 -0.00119 0.00948 2.17833 A9 1.79011 -0.00007 0.01047 -0.01548 -0.00482 1.78529 A10 2.10593 0.00124 0.01892 0.00654 0.02438 2.13031 A11 1.76215 0.00002 -0.03504 0.01596 -0.01895 1.74320 A12 2.01234 -0.00064 -0.01143 0.00302 -0.00823 2.00412 A13 1.53273 0.00162 -0.00263 0.02221 0.01963 1.55236 A14 1.54837 0.00108 -0.00520 0.01789 0.01264 1.56101 A15 2.06845 -0.00218 -0.01503 -0.02161 -0.03652 2.03193 A16 1.96246 0.00060 0.01259 -0.00036 0.01157 1.97403 A17 1.87215 0.00205 0.00981 0.02975 0.03930 1.91145 A18 1.86772 -0.00006 -0.00358 -0.00986 -0.01367 1.85405 A19 1.84067 -0.00001 -0.00260 -0.00033 -0.00243 1.83824 A20 1.83509 -0.00022 -0.00020 0.00615 0.00491 1.84000 A21 1.97099 0.00027 0.00563 0.00066 0.00630 1.97729 A22 1.95154 0.00014 -0.00237 0.00092 -0.00150 1.95004 A23 1.97408 -0.00027 -0.00620 -0.00243 -0.00865 1.96543 A24 1.85157 -0.00009 0.00233 0.00117 0.00349 1.85505 A25 1.85030 0.00002 0.00131 0.00134 0.00269 1.85298 A26 1.85613 -0.00009 -0.00029 -0.00156 -0.00194 1.85419 A27 2.20978 -0.00424 0.01294 -0.02413 -0.01203 2.19775 A28 2.05128 -0.00085 0.00765 0.00073 0.00753 2.05881 A29 2.01721 0.00508 -0.01351 0.02070 0.00625 2.02347 A30 2.06340 -0.00143 -0.00246 -0.00505 -0.00768 2.05572 A31 2.09835 0.00158 0.00414 0.01087 0.01482 2.11317 A32 2.12119 -0.00016 -0.00180 -0.00621 -0.00817 2.11302 A33 1.90021 -0.00017 -0.00469 -0.00178 -0.00652 1.89369 A34 1.81999 0.00013 -0.00117 0.00199 0.00088 1.82088 A35 1.99278 -0.00020 0.01219 -0.00745 0.00476 1.99754 A36 1.87522 -0.00011 0.00137 0.00177 0.00311 1.87834 A37 1.93833 0.00054 -0.00021 0.00456 0.00434 1.94267 A38 1.93045 -0.00022 -0.00805 0.00117 -0.00687 1.92358 A39 1.96179 0.00145 0.00737 0.00900 0.01635 1.97814 A40 1.90087 -0.00107 -0.00596 -0.00752 -0.01346 1.88741 A41 1.94028 -0.00025 0.00167 -0.00266 -0.00108 1.93919 A42 1.87215 -0.00007 -0.00278 0.00183 -0.00086 1.87129 A43 1.89857 -0.00043 0.00059 -0.00095 -0.00047 1.89809 A44 1.88757 0.00035 -0.00126 0.00018 -0.00115 1.88642 A45 1.83511 -0.00061 -0.00607 -0.00090 -0.00694 1.82817 A46 1.90779 -0.00052 -0.00095 -0.00233 -0.00341 1.90439 A47 1.94491 0.00173 0.00443 0.00947 0.01387 1.95879 A48 1.88094 0.00027 0.00155 -0.00048 0.00107 1.88201 A49 1.93545 -0.00045 -0.00526 -0.00213 -0.00733 1.92812 A50 1.95478 -0.00047 0.00558 -0.00377 0.00177 1.95655 A51 1.92071 0.00072 -0.00180 0.00544 0.00362 1.92433 A52 1.92108 -0.00065 0.00016 -0.00537 -0.00522 1.91586 A53 1.94136 0.00095 0.00454 0.00668 0.01120 1.95256 A54 1.89097 -0.00016 -0.00314 -0.00159 -0.00473 1.88623 A55 1.90127 -0.00075 -0.00048 -0.00437 -0.00488 1.89638 A56 1.88739 -0.00015 0.00058 -0.00110 -0.00053 1.88687 A57 1.84326 -0.00089 -0.00138 -0.00848 -0.00987 1.83339 A58 1.85980 -0.00041 0.00073 0.00234 0.00305 1.86286 A59 2.02682 0.00147 -0.00254 0.00495 0.00240 2.02922 A60 1.88594 0.00011 0.00271 -0.00089 0.00182 1.88777 A61 1.91539 -0.00018 0.00037 -0.00167 -0.00131 1.91408 A62 1.92629 -0.00019 0.00044 0.00308 0.00350 1.92979 A63 1.96335 0.00045 -0.00022 0.00328 0.00306 1.96641 A64 1.96396 0.00006 -0.00061 0.00019 -0.00043 1.96353 A65 1.87635 0.00000 0.00108 -0.00100 0.00008 1.87643 A66 1.90316 -0.00017 -0.00132 -0.00020 -0.00152 1.90164 A67 1.87750 -0.00028 0.00082 -0.00215 -0.00132 1.87618 A68 1.87529 -0.00009 0.00040 -0.00042 -0.00002 1.87527 A69 1.88428 0.00112 0.00408 0.00044 0.00447 1.88875 A70 1.84152 -0.00070 0.00717 -0.01005 -0.00273 1.83879 A71 1.97455 0.00041 -0.01576 0.01002 -0.00569 1.96887 A72 1.87941 -0.00014 -0.01233 -0.00430 -0.01667 1.86274 A73 1.94627 -0.00048 0.00179 0.00105 0.00279 1.94906 A74 1.93236 -0.00021 0.01493 0.00164 0.01666 1.94902 A75 1.96902 -0.00078 -0.00690 -0.00753 -0.01451 1.95451 A76 1.91158 0.00009 -0.00449 -0.00006 -0.00465 1.90693 A77 1.91768 -0.00032 -0.00283 0.00081 -0.00202 1.91566 A78 1.89128 -0.00019 0.00404 -0.00604 -0.00217 1.88911 A79 1.90208 0.00077 0.00927 0.00507 0.01435 1.91643 A80 1.86937 0.00049 0.00161 0.00852 0.01011 1.87949 D1 -0.36129 0.00037 -0.01052 0.02590 0.01539 -0.34590 D2 2.00848 0.00027 -0.01820 0.01614 -0.00189 2.00660 D3 -2.04672 -0.00067 -0.00033 0.00705 0.00682 -2.03990 D4 0.36425 -0.00055 0.00984 -0.02765 -0.01781 0.34643 D5 -1.99296 0.00004 0.01751 -0.01336 0.00414 -1.98882 D6 2.03900 0.00107 0.00550 -0.00575 -0.00030 2.03870 D7 1.56446 0.00051 0.00089 0.00589 0.00679 1.57125 D8 -2.63194 0.00068 0.00613 0.00852 0.01467 -2.61727 D9 -0.53706 0.00048 -0.00048 0.00544 0.00502 -0.53204 D10 -2.63644 -0.00058 -0.00982 -0.01413 -0.02401 -2.66045 D11 -0.54965 -0.00041 -0.00458 -0.01150 -0.01613 -0.56578 D12 1.54523 -0.00061 -0.01119 -0.01458 -0.02578 1.51945 D13 -0.51930 -0.00020 -0.00871 -0.00387 -0.01258 -0.53189 D14 1.56749 -0.00003 -0.00346 -0.00124 -0.00471 1.56278 D15 -2.62082 -0.00023 -0.01008 -0.00432 -0.01435 -2.63518 D16 2.01956 -0.00052 0.01212 -0.02662 -0.01407 2.00549 D17 -1.01048 -0.00072 -0.03863 0.00251 -0.03658 -1.04706 D18 0.47255 0.00038 0.01658 -0.02123 -0.00425 0.46829 D19 -2.55749 0.00018 -0.03417 0.00790 -0.02677 -2.58426 D20 -1.91073 -0.00024 0.01639 -0.02635 -0.00945 -1.92018 D21 1.34241 -0.00044 -0.03437 0.00278 -0.03196 1.31045 D22 0.36104 -0.00044 0.01115 -0.02658 -0.01543 0.34561 D23 -1.84290 -0.00130 -0.01956 -0.02655 -0.04562 -1.88853 D24 2.11949 -0.00066 -0.02402 -0.01242 -0.03638 2.08310 D25 -0.36384 0.00045 -0.01111 0.02677 0.01569 -0.34815 D26 1.89180 0.00071 0.01179 0.02100 0.03317 1.92497 D27 -2.15074 0.00074 -0.02229 0.04433 0.02183 -2.12891 D28 -2.66106 0.00058 -0.00090 0.01372 0.01291 -2.64815 D29 -0.46587 -0.00090 -0.00727 -0.02040 -0.02761 -0.49348 D30 1.54316 0.00040 0.00450 0.00473 0.00990 1.55306 D31 1.69307 0.00073 -0.03109 0.02315 -0.00857 1.68450 D32 -2.39492 -0.00075 -0.03747 -0.01096 -0.04909 -2.44401 D33 -0.38590 0.00054 -0.02570 0.01417 -0.01157 -0.39747 D34 -0.43015 0.00018 0.01499 -0.00952 0.00546 -0.42470 D35 1.76504 -0.00129 0.00861 -0.04363 -0.03507 1.72997 D36 -2.50912 0.00000 0.02038 -0.01851 0.00245 -2.50667 D37 2.72102 -0.00011 -0.01776 -0.02585 -0.04353 2.67749 D38 -0.39704 0.00022 -0.00638 -0.00722 -0.01335 -0.41038 D39 -1.98769 -0.00131 -0.01979 -0.03542 -0.05608 -2.04377 D40 1.17744 -0.00098 -0.00840 -0.01679 -0.02589 1.15154 D41 0.31208 -0.00012 -0.03374 -0.01199 -0.04519 0.26689 D42 -2.80598 0.00021 -0.02235 0.00664 -0.01500 -2.82099 D43 -1.85326 -0.00063 -0.05717 -0.03820 -0.09521 -1.94847 D44 0.14425 -0.00076 -0.05825 -0.03598 -0.09406 0.05019 D45 2.25295 -0.00106 -0.06207 -0.03739 -0.09926 2.15370 D46 1.17868 -0.00075 -0.00492 -0.06789 -0.07300 1.10568 D47 -3.10700 -0.00088 -0.00600 -0.06566 -0.07185 3.10433 D48 -0.99830 -0.00118 -0.00982 -0.06707 -0.07704 -1.07534 D49 -2.21650 0.00018 -0.02152 0.02612 0.00431 -2.21219 D50 -0.21078 0.00019 -0.03031 0.01650 -0.01407 -0.22485 D51 1.90427 -0.00030 -0.01604 0.01766 0.00133 1.90560 D52 1.02432 0.00056 -0.06981 0.05478 -0.01475 1.00956 D53 3.03004 0.00057 -0.07860 0.04516 -0.03314 2.99690 D54 -1.13810 0.00008 -0.06433 0.04632 -0.01774 -1.15584 D55 0.58217 -0.00013 -0.04755 -0.00228 -0.05002 0.53215 D56 2.59728 -0.00038 -0.04937 -0.00438 -0.05390 2.54338 D57 -1.51589 -0.00014 -0.03992 -0.00431 -0.04439 -1.56028 D58 -2.58327 -0.00044 -0.05909 -0.02093 -0.07988 -2.66315 D59 -0.56816 -0.00069 -0.06091 -0.02303 -0.08376 -0.65193 D60 1.60185 -0.00045 -0.05147 -0.02295 -0.07425 1.52760 D61 -0.92450 0.00046 0.00091 0.02468 0.02552 -0.89898 D62 1.07845 0.00000 0.00368 0.02084 0.02443 1.10289 D63 -3.05123 0.00043 0.00310 0.03005 0.03307 -3.01816 D64 2.24142 0.00082 0.01268 0.04392 0.05668 2.29810 D65 -2.03881 0.00036 0.01545 0.04007 0.05559 -1.98322 D66 0.11469 0.00079 0.01487 0.04929 0.06423 0.17892 D67 1.17523 0.00025 0.02240 0.00866 0.03115 1.20638 D68 -3.03583 0.00035 0.01962 0.01154 0.03115 -3.00468 D69 -0.95777 -0.00006 0.01528 0.00538 0.02069 -0.93708 D70 -0.98133 0.00019 0.01966 0.01308 0.03277 -0.94855 D71 1.09080 0.00029 0.01688 0.01595 0.03277 1.12357 D72 -3.11432 -0.00011 0.01254 0.00979 0.02231 -3.09201 D73 -3.06183 0.00012 0.02339 0.00715 0.03057 -3.03127 D74 -0.98971 0.00022 0.02061 0.01003 0.03057 -0.95914 D75 1.08835 -0.00018 0.01627 0.00387 0.02010 1.10846 D76 0.99920 0.00010 -0.01641 0.01129 -0.00515 0.99405 D77 3.08211 -0.00006 -0.02132 0.00937 -0.01199 3.07012 D78 -1.10952 -0.00006 -0.01760 0.00876 -0.00888 -1.11840 D79 -1.03867 0.00006 -0.00832 0.00783 -0.00049 -1.03916 D80 1.04424 -0.00009 -0.01324 0.00591 -0.00733 1.03691 D81 3.13579 -0.00010 -0.00951 0.00529 -0.00422 3.13157 D82 -3.14066 0.00036 -0.01049 0.01247 0.00202 -3.13864 D83 -1.05776 0.00020 -0.01541 0.01055 -0.00482 -1.06258 D84 1.03380 0.00019 -0.01168 0.00994 -0.00171 1.03209 D85 -1.04759 -0.00034 0.00924 -0.01834 -0.00911 -1.05670 D86 1.11042 -0.00017 0.00683 -0.01592 -0.00910 1.10132 D87 -3.11136 -0.00025 0.00766 -0.01697 -0.00931 -3.12067 D88 -3.13565 -0.00005 0.01253 -0.00936 0.00317 -3.13248 D89 -0.97765 0.00012 0.01013 -0.00695 0.00318 -0.97447 D90 1.08376 0.00004 0.01096 -0.00799 0.00296 1.08673 D91 1.07091 0.00005 0.00870 -0.00912 -0.00042 1.07049 D92 -3.05428 0.00022 0.00629 -0.00670 -0.00040 -3.05468 D93 -0.99287 0.00014 0.00712 -0.00775 -0.00062 -0.99349 D94 1.45785 0.00032 -0.09613 -0.08241 -0.17853 1.27932 D95 -2.71725 -0.00037 -0.09884 -0.09513 -0.19387 -2.91112 D96 -0.66837 0.00009 -0.10125 -0.08433 -0.18553 -0.85390 D97 -0.67020 -0.00109 -0.09117 -0.09109 -0.18231 -0.85251 D98 1.43789 -0.00178 -0.09388 -0.10381 -0.19766 1.24024 D99 -2.79642 -0.00131 -0.09630 -0.09302 -0.18932 -2.98573 D100 -2.76243 -0.00045 -0.08676 -0.08746 -0.17432 -2.93675 D101 -0.65434 -0.00114 -0.08947 -0.10018 -0.18966 -0.84400 D102 1.39454 -0.00067 -0.09189 -0.08939 -0.18132 1.21322 Item Value Threshold Converged? Maximum Force 0.005682 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.363092 0.001800 NO RMS Displacement 0.082524 0.001200 NO Predicted change in Energy=-2.190873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.271835 -2.525653 -0.012842 2 12 0 -2.797305 -0.082954 -0.358017 3 17 0 -0.286302 -0.012968 -0.270858 4 17 0 -2.659120 -2.338767 0.732633 5 6 0 -3.945149 0.252012 -2.080838 6 1 0 -4.954258 0.659877 -1.924762 7 1 0 -3.453267 0.917608 -2.804149 8 1 0 -4.095184 -0.699638 -2.613639 9 6 0 0.511987 -3.890665 -1.398104 10 8 0 0.601464 -2.591321 1.896009 11 8 0 -3.326235 1.068033 1.274131 12 6 0 -0.035394 -3.071813 3.106768 13 1 0 -0.197695 -2.218624 3.776816 14 1 0 -1.014707 -3.423111 2.775815 15 6 0 0.715497 -4.193684 3.811332 16 1 0 1.657843 -3.868742 4.260607 17 1 0 0.083336 -4.570586 4.621461 18 1 0 0.919594 -5.022034 3.126384 19 6 0 -4.609793 1.741721 1.238688 20 1 0 -5.247843 1.092878 0.633858 21 1 0 -5.024982 1.772596 2.247054 22 6 0 -4.515982 3.127122 0.615297 23 1 0 -4.099795 3.060864 -0.393513 24 1 0 -5.515319 3.568844 0.542177 25 1 0 -3.889397 3.799731 1.208956 26 6 0 -2.409581 1.252172 2.395078 27 1 0 -2.102682 0.241582 2.679889 28 1 0 -1.533462 1.776713 2.002628 29 6 0 -2.968155 1.978846 3.609043 30 1 0 -3.299339 2.994182 3.376653 31 1 0 -3.792151 1.435397 4.079586 32 1 0 -2.162593 2.056042 4.346220 33 6 0 1.921648 -2.014504 2.059864 34 1 0 2.568658 -2.766675 2.517685 35 1 0 2.295005 -1.853777 1.045825 36 6 0 1.905269 -0.719761 2.865821 37 1 0 1.732256 -0.902066 3.929423 38 1 0 2.870140 -0.214832 2.757381 39 1 0 1.133982 -0.050236 2.474343 40 1 0 1.573388 -4.121906 -1.227753 41 1 0 -0.021121 -4.851034 -1.369160 42 1 0 0.439779 -3.530465 -2.432933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.530428 0.000000 3 Cl 2.525939 2.513490 0.000000 4 Cl 2.507945 2.509442 3.470821 0.000000 5 C 5.048294 2.097108 4.090648 4.035049 0.000000 6 H 5.977301 2.767478 4.997793 4.617496 1.099552 7 H 5.456093 2.723045 4.160914 4.872727 1.099156 8 H 4.971566 2.674438 4.524126 3.993314 1.100920 9 C 2.096804 5.150909 4.116368 4.123633 6.123231 10 O 2.100160 4.787918 3.483008 3.471114 6.676192 11 O 4.888787 2.066022 3.577254 3.513481 3.507815 12 C 3.175871 5.344732 4.563753 3.613559 7.296934 13 H 3.802797 5.330656 4.610469 3.916644 7.379672 14 H 3.022234 4.914794 4.630536 2.838043 6.758780 15 C 4.287360 6.827983 5.928428 4.930228 8.729462 16 H 4.877490 7.450652 6.259462 5.781314 9.412123 17 H 5.077859 7.296035 6.696514 5.255955 9.187326 18 H 4.184036 7.095836 6.171400 5.073181 8.865464 19 C 6.212462 3.027213 4.904104 4.550999 3.698681 20 H 6.186489 2.893360 5.163167 4.299701 3.126283 21 H 6.795181 3.897692 5.655370 4.979365 4.712629 22 C 7.096563 3.769055 5.341875 5.773876 3.982619 23 H 6.782872 3.403135 4.899614 5.700856 3.280340 24 H 8.058850 4.640429 6.390072 6.564603 4.510767 25 H 7.388507 4.327045 5.450580 6.278664 4.838612 26 C 4.963869 3.084222 3.635396 3.964951 4.836540 27 H 4.273218 3.133161 3.474326 3.280188 5.104833 28 H 4.915707 3.260108 3.150730 4.451647 4.981530 29 C 6.377986 4.474123 5.119892 5.197213 6.025880 30 H 7.150038 4.865035 5.605862 5.986741 6.141725 31 H 6.695559 4.794521 5.771924 5.170123 6.274922 32 H 6.600630 5.206535 5.396172 5.711295 6.909350 33 C 3.060841 5.643186 3.783313 4.780180 7.530061 34 H 3.811832 6.653239 4.848678 5.540684 8.525760 35 H 2.856722 5.571195 3.432984 4.987651 7.290398 36 C 4.035805 5.736972 3.891181 5.292004 7.722769 37 H 4.711036 6.290470 4.744200 5.618519 8.347938 38 H 4.783935 6.468619 4.378825 6.259666 8.371050 39 H 3.780224 4.845446 3.091071 4.760099 6.829246 40 H 2.725597 6.014360 4.610582 4.993678 7.093177 41 H 2.703674 5.609295 4.968246 4.205717 6.476539 42 H 2.715306 5.164235 4.192201 4.587388 5.801611 6 7 8 9 10 6 H 0.000000 7 H 1.758613 0.000000 8 H 1.749526 1.750381 0.000000 9 C 7.131945 6.389029 5.734649 0.000000 10 O 7.485627 7.130561 6.780404 3.542243 0.000000 11 O 3.612474 4.083030 4.339435 6.816266 5.404112 12 C 7.964736 7.907988 7.404874 4.611292 1.449965 13 H 7.963582 7.983971 7.637777 5.484448 2.077256 14 H 7.367922 7.478263 6.778854 4.468893 2.019391 15 C 9.413073 9.341760 8.753928 5.222209 2.499807 16 H 10.123589 9.947028 9.507670 5.773602 2.887744 17 H 9.776918 9.887745 9.208199 6.072990 3.407937 18 H 9.607306 9.464274 8.762360 4.681573 2.742881 19 C 3.361020 4.285002 4.589714 8.056617 6.809149 20 H 2.611555 3.882153 3.884324 7.882907 7.027142 21 H 4.318240 5.358726 5.531980 8.718815 7.129088 22 C 3.568092 4.207603 5.024658 8.864739 7.780042 23 H 2.973141 3.289788 4.366961 8.402469 7.700060 24 H 3.855213 4.741203 5.495079 9.784549 8.786098 25 H 4.562105 4.960026 5.907529 9.236403 7.841264 26 C 5.048486 5.313489 5.633654 7.026562 4.907942 27 H 5.432243 5.688213 5.733881 6.367260 3.994022 28 H 5.326683 5.246791 5.831350 6.918672 4.863023 29 C 6.025553 6.518481 6.867768 8.463692 6.046742 30 H 6.024346 6.522129 7.082462 9.204654 6.971830 31 H 6.164748 6.911494 7.032031 8.769130 6.347150 32 H 7.004847 7.354566 7.730997 8.689877 5.936457 33 C 8.384965 7.819566 7.731285 4.179075 1.449984 34 H 9.384608 8.840783 8.660827 4.563624 2.070528 35 H 8.227676 7.452886 7.453739 3.647035 2.033437 36 C 8.479751 7.971414 8.125904 5.493353 2.478543 37 H 9.023337 8.691482 8.764228 6.229232 2.875247 38 H 9.160173 8.496971 8.809008 6.028324 3.396550 39 H 7.544736 7.059890 7.324852 5.489228 2.659917 40 H 8.121664 7.290335 6.765006 1.099575 3.611816 41 H 7.417187 6.864113 5.948176 1.098795 4.019359 42 H 6.849295 5.922750 5.349030 1.098102 4.432592 11 12 13 14 15 11 O 0.000000 12 C 5.597010 0.000000 13 H 5.182018 1.096922 0.000000 14 H 5.269591 1.091784 1.766437 0.000000 15 C 7.103426 1.522775 2.176229 2.158630 0.000000 16 H 7.624423 2.198520 2.529815 3.089614 1.093366 17 H 7.390793 2.134177 2.514782 2.434914 1.094528 18 H 7.651590 2.171578 3.087152 2.533964 1.094063 19 C 1.450046 6.898185 6.449266 6.477877 8.378916 20 H 2.025622 7.115445 6.807953 6.549929 8.579365 21 H 2.080560 7.007381 6.447690 6.584623 8.425946 22 C 2.467672 8.044246 7.564377 7.735135 9.548676 23 H 2.711237 8.147456 7.777597 7.848843 9.669344 24 H 3.403219 8.983598 8.499105 8.609999 10.476988 25 H 2.789905 8.103897 7.512867 7.930217 9.584993 26 C 1.459686 4.983986 4.341436 4.893762 6.436555 27 H 2.038691 3.928676 3.299218 3.823986 5.375303 28 H 2.060817 5.193413 4.571076 5.282527 6.631355 29 C 2.531722 5.861956 5.032132 5.804427 7.190990 30 H 2.851556 6.893655 6.078953 6.838289 8.244591 31 H 2.867510 5.947650 5.134555 5.746226 7.216467 32 H 3.430445 5.688243 4.738967 5.814200 6.901346 33 C 6.136749 2.458440 2.735179 3.334507 3.044876 34 H 7.141511 2.687232 3.088443 3.652129 2.672842 35 H 6.339357 3.340936 3.715505 4.050909 3.951967 36 C 5.753114 3.058819 2.738422 3.980258 3.791792 37 H 6.043195 2.917045 2.341223 3.902856 3.447099 38 H 6.499295 4.089809 3.803424 5.038395 4.645918 39 H 4.752323 3.301110 2.858619 4.010490 4.373880 40 H 7.563147 4.741196 5.639585 4.818206 5.112094 41 H 7.276409 4.816613 5.782891 4.495220 5.273729 42 H 7.005097 5.578928 6.378737 5.409077 6.285438 16 17 18 19 20 16 H 0.000000 17 H 1.761213 0.000000 18 H 1.778076 1.771550 0.000000 19 C 8.938263 8.562349 8.937891 0.000000 20 H 9.244430 8.740553 9.035603 1.092668 0.000000 21 H 8.974366 8.483435 9.070733 1.090934 1.764677 22 C 10.017311 9.821292 10.112358 1.522089 2.161970 23 H 10.140546 10.044280 10.144810 2.159703 2.499295 24 H 10.981742 10.688115 11.040354 2.154874 2.492059 25 H 9.944342 9.873703 10.228708 2.180657 3.082721 26 C 6.800581 6.713861 7.140300 2.533343 3.344099 27 H 5.790940 5.630749 6.085981 3.257773 3.847465 28 H 6.866881 7.054114 7.314593 3.169959 4.017186 29 C 7.484563 7.296002 8.022461 2.893059 3.851447 30 H 8.512036 8.379603 9.062106 2.803007 3.864525 31 H 7.607174 7.168323 8.050314 2.972050 3.756249 32 H 7.050257 7.002296 7.815819 3.967914 4.922203 33 C 2.889820 4.058907 3.344669 7.579135 7.942979 34 H 2.254310 3.722471 2.859470 8.572726 8.918669 35 H 3.847191 5.005767 4.032162 7.787236 8.108456 36 C 3.452931 4.607663 4.421425 7.152097 7.709366 37 H 2.986032 4.081163 4.275444 7.379109 7.972599 38 H 4.132845 5.496695 5.200959 7.879335 8.492414 39 H 4.248077 5.113466 5.018953 6.142386 6.739569 40 H 5.494844 6.052675 4.494016 8.871143 8.785713 41 H 5.956349 5.998092 4.596096 8.445188 8.164606 42 H 6.811871 7.139564 5.775898 8.171592 7.945411 21 22 23 24 25 21 H 0.000000 22 C 2.180930 0.000000 23 H 3.080292 1.093297 0.000000 24 H 2.524588 1.095052 1.771234 0.000000 25 H 2.544893 1.094278 1.777105 1.772435 0.000000 26 C 2.670782 3.334664 3.728864 4.294859 3.175972 27 H 3.327339 4.291025 4.624133 5.223655 4.244575 28 H 3.500067 3.555800 3.738529 4.604328 3.205144 29 C 2.475498 3.560453 4.297886 4.292063 3.150353 30 H 2.397105 3.020428 3.854780 3.643495 2.386627 31 H 2.234223 3.922648 4.769214 4.475954 3.720222 32 H 3.560914 4.539322 5.217997 5.291510 3.983055 33 C 7.914091 8.364579 8.248406 9.422613 8.264238 34 H 8.851079 9.409998 9.322208 10.459069 9.302524 35 H 8.256860 8.448920 8.192610 9.521536 8.380668 36 C 7.390744 7.816382 7.808788 8.880122 7.533204 37 H 7.459521 8.139918 8.270756 9.164596 7.817341 38 H 8.157405 8.385224 8.320956 9.462518 8.012844 39 H 6.427069 6.743423 6.730228 7.813079 6.454285 40 H 9.505678 9.644981 9.190927 10.608018 9.926324 41 H 9.054728 9.369782 8.954641 10.233952 9.820691 42 H 8.938028 8.841648 8.259091 9.732146 9.259422 26 27 28 29 30 26 C 0.000000 27 H 1.093891 0.000000 28 H 1.093958 1.771813 0.000000 29 C 1.521109 2.151850 2.163278 0.000000 30 H 2.188552 3.081278 2.547253 1.092975 0.000000 31 H 2.186925 2.497729 3.087382 1.093489 1.779548 32 H 2.124657 2.464246 2.442592 1.094677 1.764188 33 C 5.435356 4.655061 5.129755 6.500537 7.353882 34 H 6.399143 5.558538 6.142886 7.373421 8.267932 35 H 5.796597 5.138127 5.362191 6.997138 7.760938 36 C 4.767394 4.125824 4.336168 5.620064 6.414224 37 H 4.914242 4.192376 4.642555 5.522333 6.387743 38 H 5.491704 4.994324 4.891586 6.294699 6.981672 39 H 3.776161 3.256287 3.267341 4.715109 5.453163 40 H 7.607211 6.915431 7.408210 9.013289 9.776642 41 H 7.557999 6.830991 7.588357 8.950686 9.737396 42 H 7.369000 6.843494 7.192636 8.858443 9.502806 31 32 33 34 35 31 H 0.000000 32 H 1.764016 0.000000 33 C 6.973421 6.203047 0.000000 34 H 7.781828 6.999063 1.092696 0.000000 35 H 7.554855 6.785976 1.092475 1.753465 0.000000 36 C 6.211161 5.142389 1.525187 2.179711 2.179511 37 H 6.000447 4.908561 2.183721 2.483815 3.088296 38 H 6.989821 5.745405 2.150578 2.580746 2.438512 39 H 5.389870 4.336789 2.156515 3.072330 2.577090 40 H 9.372325 9.121061 3.920567 4.105547 3.291549 41 H 9.133932 9.217330 4.855766 5.114595 4.492232 42 H 9.218564 9.161786 4.967826 5.442805 4.284263 36 37 38 39 40 36 C 0.000000 37 H 1.092894 0.000000 38 H 1.094390 1.772216 0.000000 39 H 1.093801 1.789079 1.766761 0.000000 40 H 5.333111 6.081863 5.729579 5.520605 0.000000 41 H 6.222014 6.836934 6.847051 6.257351 1.759001 42 H 6.174505 7.004181 6.621136 6.056011 1.757080 41 42 41 H 0.000000 42 H 1.757254 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.803179 -1.423410 -0.072947 2 12 0 -1.719621 -1.214722 0.028290 3 17 0 0.016048 -0.772259 -1.735034 4 17 0 0.112766 -0.987736 1.727742 5 6 0 -3.040146 -2.843854 0.026097 6 1 0 -4.007631 -2.690114 0.525448 7 1 0 -3.270681 -3.210823 -0.984018 8 1 0 -2.575452 -3.694706 0.547761 9 6 0 3.072851 -3.084358 -0.233488 10 8 0 2.774507 0.436575 0.014527 11 8 0 -2.621704 0.632892 0.230815 12 6 0 2.854329 1.300778 1.176068 13 1 0 2.259801 2.201752 0.981078 14 1 0 2.352823 0.738467 1.966189 15 6 0 4.272803 1.655243 1.601660 16 1 0 4.785697 2.312712 0.894465 17 1 0 4.219248 2.186176 2.557293 18 1 0 4.877216 0.754909 1.746772 19 6 0 -3.997323 0.666951 0.688139 20 1 0 -4.097393 -0.208563 1.334192 21 1 0 -4.147273 1.555143 1.303579 22 6 0 -4.989192 0.594483 -0.464120 23 1 0 -4.814179 -0.306545 -1.058106 24 1 0 -6.010444 0.549496 -0.071489 25 1 0 -4.915430 1.466558 -1.120997 26 6 0 -1.920453 1.858378 -0.139473 27 1 0 -0.960024 1.804394 0.381351 28 1 0 -1.728960 1.799027 -1.214904 29 6 0 -2.618463 3.164507 0.207777 30 1 0 -3.590761 3.265418 -0.281150 31 1 0 -2.747462 3.296394 1.285591 32 1 0 -1.984088 3.982059 -0.149287 33 6 0 3.333374 0.970073 -1.212462 34 1 0 4.383227 1.213522 -1.032115 35 1 0 3.320618 0.139023 -1.921472 36 6 0 2.558913 2.173092 -1.740809 37 1 0 2.735837 3.069227 -1.140761 38 1 0 2.872696 2.381461 -2.768336 39 1 0 1.489323 1.945013 -1.759753 40 1 0 4.008328 -2.866376 -0.768681 41 1 0 3.364930 -3.469980 0.753090 42 1 0 2.604936 -3.923641 -0.764982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4315383 0.2055813 0.1744998 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 943.4986081244 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8433 LenP2D= 22832. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.63D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001301 0.000778 0.001800 Ang= 0.27 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.993199608 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8433 LenP2D= 22832. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000500568 -0.000393607 0.002222187 2 12 -0.000891773 -0.000394336 -0.001185065 3 17 -0.000948791 -0.000225354 -0.000554268 4 17 0.000360127 -0.000648222 -0.000273359 5 6 -0.000126457 -0.001112333 -0.001422788 6 1 0.000113738 0.000287368 0.000633494 7 1 0.000011281 0.000533127 0.000537107 8 1 -0.000118463 0.000643368 0.000218142 9 6 -0.000075427 0.000696611 0.000482188 10 8 0.002187260 -0.001871342 0.000930864 11 8 -0.000710445 -0.001713848 0.001594622 12 6 -0.002323065 0.000511585 -0.000283158 13 1 0.000033663 -0.000835877 -0.000046511 14 1 -0.000184935 0.001203001 -0.000161371 15 6 0.000067429 0.000000912 -0.000871997 16 1 0.000360002 0.000398185 -0.000345764 17 1 -0.000009124 -0.000397618 0.000189566 18 1 -0.000000479 0.000142313 -0.000103930 19 6 0.000742404 0.001870707 -0.001351197 20 1 0.000157728 0.000081823 -0.000243070 21 1 -0.000449101 -0.000045728 0.000291928 22 6 0.000354487 -0.000534382 0.000091864 23 1 -0.000045699 0.000115388 -0.000087891 24 1 -0.000169161 -0.000001240 0.000301081 25 1 0.000026601 0.000142557 -0.000169270 26 6 0.000133852 0.001354341 0.000435192 27 1 0.000575984 0.000159522 -0.000601546 28 1 -0.000113174 0.000365042 0.000136239 29 6 -0.000349221 -0.000674319 -0.000197203 30 1 0.000183310 0.000109333 0.000317233 31 1 -0.000054756 -0.000098263 -0.000027077 32 1 0.000076882 -0.000013997 0.000058639 33 6 0.000028195 -0.000553337 0.002124500 34 1 0.001474178 -0.000454623 0.000634553 35 1 -0.001856905 0.001945608 -0.000739389 36 6 -0.000004308 -0.000491238 -0.004183253 37 1 -0.000217805 0.000820290 0.000514648 38 1 0.000513641 -0.000567201 0.001212870 39 1 0.000423878 0.000142575 0.000333941 40 1 0.000108171 -0.000143052 -0.000220764 41 1 0.000168079 -0.000238072 -0.000085173 42 1 0.000047630 -0.000115666 -0.000106815 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183253 RMS 0.000830310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003170055 RMS 0.000629804 Search for a local minimum. Step number 12 out of a maximum of 50 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 DE= -2.55D-03 DEPred=-2.19D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 4.7285D+00 1.9948D+00 Trust test= 1.16D+00 RLast= 6.65D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00237 0.00242 0.00255 0.00643 Eigenvalues --- 0.00769 0.00783 0.01000 0.01209 0.01319 Eigenvalues --- 0.01393 0.01464 0.01530 0.01779 0.01840 Eigenvalues --- 0.03383 0.03901 0.04098 0.04245 0.04502 Eigenvalues --- 0.04610 0.04830 0.05027 0.05137 0.05201 Eigenvalues --- 0.05302 0.05313 0.05348 0.05381 0.05399 Eigenvalues --- 0.05444 0.05583 0.05612 0.05628 0.05715 Eigenvalues --- 0.05738 0.05750 0.05773 0.06118 0.09517 Eigenvalues --- 0.09835 0.10023 0.10213 0.11075 0.11127 Eigenvalues --- 0.11322 0.11478 0.12077 0.12446 0.12918 Eigenvalues --- 0.13179 0.13252 0.13490 0.13560 0.14134 Eigenvalues --- 0.14300 0.14844 0.15450 0.15664 0.15772 Eigenvalues --- 0.15990 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16012 Eigenvalues --- 0.16026 0.16039 0.16114 0.16159 0.16423 Eigenvalues --- 0.16706 0.17272 0.19518 0.21481 0.22582 Eigenvalues --- 0.23475 0.24167 0.24628 0.25038 0.28422 Eigenvalues --- 0.28520 0.28540 0.28789 0.31568 0.36269 Eigenvalues --- 0.37029 0.37162 0.37210 0.37225 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 0.37239 0.37250 Eigenvalues --- 0.37254 0.37283 0.37381 0.37608 0.38471 Eigenvalues --- 0.39446 0.40887 0.41250 0.50953 0.58914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.73848614D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.93094 -0.93094 Iteration 1 RMS(Cart)= 0.16354791 RMS(Int)= 0.02792950 Iteration 2 RMS(Cart)= 0.03046426 RMS(Int)= 0.00184034 Iteration 3 RMS(Cart)= 0.00188033 RMS(Int)= 0.00032266 Iteration 4 RMS(Cart)= 0.00000600 RMS(Int)= 0.00032263 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77333 -0.00001 -0.01096 0.00204 -0.00898 4.76436 R2 4.73933 0.00022 -0.00776 0.00489 -0.00306 4.73627 R3 3.96239 -0.00008 0.00474 -0.00108 0.00366 3.96604 R4 3.96873 -0.00054 -0.03402 -0.01258 -0.04660 3.92213 R5 4.74981 -0.00020 -0.03785 -0.00963 -0.04736 4.70245 R6 4.74216 0.00115 -0.00829 0.00816 -0.00001 4.74215 R7 3.96296 0.00015 0.00182 0.00105 0.00287 3.96583 R8 3.90422 0.00099 -0.01303 0.00587 -0.00716 3.89706 R9 2.07785 0.00009 0.00453 0.00017 0.00470 2.08255 R10 2.07710 -0.00002 0.00065 -0.00032 0.00032 2.07743 R11 2.08044 -0.00065 -0.00187 -0.00235 -0.00423 2.07621 R12 2.07789 0.00010 -0.00127 0.00039 -0.00087 2.07702 R13 2.07642 0.00012 0.00019 0.00023 0.00043 2.07685 R14 2.07511 0.00006 0.00062 0.00012 0.00074 2.07585 R15 2.74004 -0.00079 0.00632 -0.00471 0.00160 2.74164 R16 2.74007 0.00063 0.01707 -0.00612 0.01095 2.75103 R17 2.74019 0.00023 0.00236 -0.00088 0.00149 2.74168 R18 2.75841 0.00054 0.00277 -0.00053 0.00224 2.76065 R19 2.07288 -0.00069 -0.00125 -0.00183 -0.00307 2.06981 R20 2.06317 -0.00017 0.00101 -0.00109 -0.00008 2.06309 R21 2.87763 -0.00042 -0.00265 -0.00150 -0.00414 2.87349 R22 2.06616 0.00028 -0.00022 0.00101 0.00079 2.06695 R23 2.06836 0.00028 0.00105 0.00099 0.00204 2.07040 R24 2.06748 -0.00004 0.00013 -0.00022 -0.00009 2.06739 R25 2.06484 -0.00001 -0.00027 -0.00055 -0.00081 2.06403 R26 2.06157 0.00044 0.00084 0.00195 0.00279 2.06436 R27 2.87633 -0.00029 -0.00115 -0.00145 -0.00260 2.87373 R28 2.06603 0.00005 -0.00027 0.00062 0.00035 2.06638 R29 2.06935 0.00013 0.00006 0.00037 0.00043 2.06978 R30 2.06789 0.00002 -0.00051 0.00002 -0.00049 2.06740 R31 2.06715 -0.00014 -0.00088 -0.00066 -0.00154 2.06561 R32 2.06728 0.00003 -0.00015 0.00043 0.00028 2.06756 R33 2.87448 -0.00014 -0.00010 -0.00103 -0.00113 2.87335 R34 2.06542 -0.00003 -0.00077 -0.00012 -0.00089 2.06454 R35 2.06639 0.00008 0.00021 0.00026 0.00047 2.06686 R36 2.06864 0.00010 0.00032 0.00012 0.00044 2.06908 R37 2.06490 0.00145 0.00136 0.00506 0.00643 2.07132 R38 2.06448 0.00034 0.00220 0.00083 0.00303 2.06751 R39 2.88218 -0.00122 -0.01662 -0.00549 -0.02211 2.86008 R40 2.06527 0.00040 -0.00205 0.00150 -0.00055 2.06472 R41 2.06810 0.00007 0.00305 -0.00024 0.00281 2.07091 R42 2.06699 -0.00033 -0.00192 0.00063 -0.00129 2.06569 A1 1.52156 -0.00060 -0.01224 -0.00101 -0.01399 1.50757 A2 2.19228 0.00001 -0.00554 -0.00805 -0.01356 2.17872 A3 1.69746 0.00109 0.01791 0.00599 0.02394 1.72141 A4 2.21520 0.00026 -0.00027 -0.00436 -0.00498 2.21022 A5 1.69913 0.00108 0.00982 0.00854 0.01865 1.71778 A6 2.00940 -0.00132 -0.00419 0.00257 -0.00164 2.00776 A7 1.52573 -0.00075 -0.00671 0.00068 -0.00700 1.51873 A8 2.17833 0.00034 0.00882 0.00629 0.01418 2.19252 A9 1.78529 0.00008 -0.00449 -0.00373 -0.00814 1.77715 A10 2.13031 0.00086 0.02270 0.02388 0.04599 2.17630 A11 1.74320 0.00034 -0.01764 -0.01490 -0.03213 1.71107 A12 2.00412 -0.00082 -0.00766 -0.01401 -0.02102 1.98310 A13 1.55236 0.00099 0.01827 0.01298 0.03107 1.58343 A14 1.56101 0.00067 0.01177 0.00879 0.01998 1.58100 A15 2.03193 -0.00099 -0.03400 -0.01574 -0.04965 1.98227 A16 1.97403 -0.00044 0.01077 -0.00199 0.00729 1.98132 A17 1.91145 0.00071 0.03659 0.01209 0.04838 1.95984 A18 1.85405 0.00040 -0.01272 -0.00057 -0.01427 1.83978 A19 1.83824 0.00022 -0.00226 0.00295 0.00185 1.84009 A20 1.84000 0.00024 0.00457 0.00528 0.00817 1.84816 A21 1.97729 0.00026 0.00587 0.00498 0.01085 1.98814 A22 1.95004 0.00027 -0.00140 0.00178 0.00032 1.95035 A23 1.96543 0.00009 -0.00806 -0.00149 -0.00955 1.95587 A24 1.85505 -0.00029 0.00325 -0.00235 0.00085 1.85591 A25 1.85298 -0.00022 0.00250 -0.00263 -0.00008 1.85290 A26 1.85419 -0.00017 -0.00181 -0.00086 -0.00273 1.85146 A27 2.19775 -0.00205 -0.01119 -0.00141 -0.01301 2.18475 A28 2.05881 -0.00106 0.00701 -0.00285 0.00379 2.06260 A29 2.02347 0.00312 0.00582 0.00629 0.01174 2.03521 A30 2.05572 -0.00061 -0.00715 -0.00276 -0.01080 2.04492 A31 2.11317 0.00061 0.01380 0.00374 0.01646 2.12964 A32 2.11302 -0.00001 -0.00760 -0.00318 -0.01165 2.10137 A33 1.89369 0.00142 -0.00607 0.00785 0.00180 1.89548 A34 1.82088 0.00048 0.00082 -0.00083 0.00003 1.82091 A35 1.99754 -0.00317 0.00443 -0.02426 -0.01983 1.97771 A36 1.87834 -0.00071 0.00290 -0.00055 0.00228 1.88062 A37 1.94267 0.00071 0.00404 0.00368 0.00767 1.95034 A38 1.92358 0.00135 -0.00640 0.01496 0.00851 1.93208 A39 1.97814 -0.00066 0.01522 -0.01081 0.00440 1.98254 A40 1.88741 0.00066 -0.01253 0.01204 -0.00050 1.88692 A41 1.93919 -0.00025 -0.00101 -0.00376 -0.00483 1.93437 A42 1.87129 0.00018 -0.00080 0.00536 0.00461 1.87589 A43 1.89809 0.00022 -0.00044 -0.00253 -0.00302 1.89507 A44 1.88642 -0.00012 -0.00107 0.00062 -0.00051 1.88591 A45 1.82817 -0.00002 -0.00646 -0.00197 -0.00837 1.81980 A46 1.90439 0.00010 -0.00317 0.00211 -0.00120 1.90319 A47 1.95879 0.00005 0.01292 -0.00054 0.01235 1.97114 A48 1.88201 0.00003 0.00100 0.00151 0.00250 1.88450 A49 1.92812 -0.00008 -0.00682 -0.00357 -0.01032 1.91780 A50 1.95655 -0.00007 0.00165 0.00228 0.00387 1.96042 A51 1.92433 0.00021 0.00337 -0.00004 0.00328 1.92761 A52 1.91586 -0.00037 -0.00486 -0.00281 -0.00765 1.90821 A53 1.95256 0.00030 0.01043 0.00306 0.01346 1.96603 A54 1.88623 0.00009 -0.00441 0.00092 -0.00349 1.88275 A55 1.89638 -0.00019 -0.00455 0.00039 -0.00424 1.89214 A56 1.88687 -0.00005 -0.00049 -0.00159 -0.00204 1.88482 A57 1.83339 -0.00028 -0.00919 -0.00489 -0.01411 1.81928 A58 1.86286 -0.00002 0.00284 0.00612 0.00890 1.87175 A59 2.02922 0.00034 0.00223 -0.00161 0.00054 2.02976 A60 1.88777 -0.00010 0.00170 -0.00252 -0.00077 1.88700 A61 1.91408 -0.00010 -0.00122 -0.00320 -0.00448 1.90960 A62 1.92979 0.00011 0.00326 0.00560 0.00879 1.93858 A63 1.96641 0.00045 0.00285 0.00466 0.00751 1.97392 A64 1.96353 -0.00018 -0.00040 -0.00276 -0.00316 1.96037 A65 1.87643 -0.00011 0.00008 -0.00158 -0.00151 1.87492 A66 1.90164 -0.00004 -0.00142 0.00088 -0.00053 1.90111 A67 1.87618 -0.00019 -0.00123 -0.00148 -0.00271 1.87347 A68 1.87527 0.00005 -0.00002 0.00006 0.00004 1.87531 A69 1.88875 -0.00021 0.00416 0.01321 0.01729 1.90604 A70 1.83879 -0.00102 -0.00254 -0.01733 -0.02003 1.81876 A71 1.96887 0.00235 -0.00530 0.00125 -0.00426 1.96461 A72 1.86274 0.00115 -0.01552 0.01586 0.00049 1.86323 A73 1.94906 -0.00041 0.00260 0.01304 0.01555 1.96462 A74 1.94902 -0.00191 0.01551 -0.02597 -0.01065 1.93837 A75 1.95451 0.00100 -0.01351 0.00949 -0.00414 1.95037 A76 1.90693 -0.00011 -0.00433 -0.00444 -0.00890 1.89803 A77 1.91566 0.00054 -0.00188 0.00587 0.00400 1.91966 A78 1.88911 -0.00085 -0.00202 -0.01204 -0.01431 1.87480 A79 1.91643 -0.00073 0.01335 -0.00522 0.00814 1.92457 A80 1.87949 0.00011 0.00942 0.00599 0.01542 1.89491 D1 -0.34590 0.00037 0.01433 0.02912 0.04357 -0.30233 D2 2.00660 0.00017 -0.00176 0.01694 0.01563 2.02222 D3 -2.03990 -0.00060 0.00635 0.02083 0.02751 -2.01239 D4 0.34643 -0.00047 -0.01658 -0.03047 -0.04672 0.29971 D5 -1.98882 -0.00006 0.00386 -0.01526 -0.01126 -2.00009 D6 2.03870 0.00052 -0.00028 -0.02484 -0.02510 2.01360 D7 1.57125 0.00027 0.00632 -0.00357 0.00275 1.57399 D8 -2.61727 0.00027 0.01365 -0.00179 0.01187 -2.60540 D9 -0.53204 0.00030 0.00467 -0.00268 0.00204 -0.53000 D10 -2.66045 -0.00044 -0.02235 -0.02037 -0.04282 -2.70327 D11 -0.56578 -0.00044 -0.01502 -0.01860 -0.03370 -0.59948 D12 1.51945 -0.00041 -0.02400 -0.01948 -0.04353 1.47592 D13 -0.53189 0.00001 -0.01172 -0.00801 -0.01969 -0.55157 D14 1.56278 0.00002 -0.00438 -0.00623 -0.01056 1.55222 D15 -2.63518 0.00005 -0.01336 -0.00711 -0.02039 -2.65557 D16 2.00549 -0.00028 -0.01310 -0.01415 -0.02757 1.97792 D17 -1.04706 -0.00054 -0.03406 -0.04300 -0.07703 -1.12409 D18 0.46829 0.00006 -0.00396 -0.01493 -0.01902 0.44928 D19 -2.58426 -0.00020 -0.02492 -0.04378 -0.06848 -2.65274 D20 -1.92018 -0.00026 -0.00880 -0.01806 -0.02693 -1.94711 D21 1.31045 -0.00052 -0.02976 -0.04691 -0.07639 1.23406 D22 0.34561 -0.00044 -0.01437 -0.02937 -0.04387 0.30174 D23 -1.88853 -0.00110 -0.04247 -0.06432 -0.10643 -1.99495 D24 2.08310 -0.00025 -0.03387 -0.04444 -0.07805 2.00505 D25 -0.34815 0.00046 0.01461 0.02977 0.04457 -0.30358 D26 1.92497 0.00072 0.03088 0.04954 0.08085 2.00582 D27 -2.12891 0.00051 0.02033 0.03331 0.05333 -2.07558 D28 -2.64815 0.00039 0.01202 0.00721 0.01900 -2.62915 D29 -0.49348 -0.00027 -0.02571 -0.00855 -0.03413 -0.52761 D30 1.55306 0.00023 0.00922 0.00483 0.01508 1.56814 D31 1.68450 0.00036 -0.00798 -0.02367 -0.03265 1.65185 D32 -2.44401 -0.00030 -0.04570 -0.03943 -0.08578 -2.52979 D33 -0.39747 0.00020 -0.01077 -0.02605 -0.03657 -0.43404 D34 -0.42470 -0.00011 0.00508 -0.00916 -0.00446 -0.42916 D35 1.72997 -0.00077 -0.03264 -0.02492 -0.05759 1.67238 D36 -2.50667 -0.00027 0.00228 -0.01154 -0.00838 -2.51505 D37 2.67749 -0.00031 -0.04053 -0.05775 -0.09846 2.57903 D38 -0.41038 0.00008 -0.01243 -0.01127 -0.02333 -0.43371 D39 -2.04377 -0.00100 -0.05221 -0.06091 -0.11374 -2.15751 D40 1.15154 -0.00061 -0.02411 -0.01443 -0.03860 1.11294 D41 0.26689 -0.00017 -0.04207 -0.05118 -0.09328 0.17361 D42 -2.82099 0.00022 -0.01397 -0.00470 -0.01814 -2.83913 D43 -1.94847 -0.00065 -0.08864 -0.07704 -0.16557 -2.11404 D44 0.05019 -0.00061 -0.08756 -0.07467 -0.16217 -0.11198 D45 2.15370 -0.00040 -0.09240 -0.07046 -0.16276 1.99094 D46 1.10568 -0.00057 -0.06796 -0.04911 -0.11715 0.98853 D47 3.10433 -0.00053 -0.06688 -0.04674 -0.11375 2.99059 D48 -1.07534 -0.00033 -0.07172 -0.04253 -0.11433 -1.18968 D49 -2.21219 -0.00008 0.00402 -0.03591 -0.03153 -2.24371 D50 -0.22485 0.00065 -0.01310 -0.02023 -0.03315 -0.25800 D51 1.90560 -0.00100 0.00124 -0.06312 -0.06154 1.84406 D52 1.00956 -0.00008 -0.01374 -0.06154 -0.07550 0.93406 D53 2.99690 0.00066 -0.03085 -0.04586 -0.07712 2.91978 D54 -1.15584 -0.00100 -0.01651 -0.08875 -0.10552 -1.26136 D55 0.53215 0.00000 -0.04656 -0.01414 -0.06128 0.47087 D56 2.54338 0.00007 -0.05018 -0.01244 -0.06317 2.48021 D57 -1.56028 0.00008 -0.04133 -0.00832 -0.05018 -1.61046 D58 -2.66315 -0.00037 -0.07436 -0.06039 -0.13422 -2.79738 D59 -0.65193 -0.00030 -0.07798 -0.05869 -0.13610 -0.78803 D60 1.52760 -0.00029 -0.06912 -0.05457 -0.12312 1.40448 D61 -0.89898 0.00059 0.02376 0.07231 0.09588 -0.80310 D62 1.10289 0.00035 0.02275 0.06989 0.09238 1.19527 D63 -3.01816 0.00071 0.03079 0.08101 0.11156 -2.90659 D64 2.29810 0.00101 0.05277 0.12030 0.17333 2.47143 D65 -1.98322 0.00076 0.05175 0.11788 0.16983 -1.81339 D66 0.17892 0.00113 0.05980 0.12900 0.18902 0.36794 D67 1.20638 -0.00007 0.02900 -0.06154 -0.03251 1.17387 D68 -3.00468 0.00020 0.02900 -0.05336 -0.02437 -3.02905 D69 -0.93708 0.00032 0.01926 -0.04737 -0.02809 -0.96518 D70 -0.94855 -0.00011 0.03051 -0.05639 -0.02583 -0.97438 D71 1.12357 0.00016 0.03051 -0.04820 -0.01770 1.10588 D72 -3.09201 0.00028 0.02077 -0.04221 -0.02142 -3.11343 D73 -3.03127 -0.00056 0.02846 -0.06784 -0.03940 -3.07066 D74 -0.95914 -0.00029 0.02846 -0.05966 -0.03126 -0.99040 D75 1.10846 -0.00018 0.01872 -0.05367 -0.03498 1.07347 D76 0.99405 0.00006 -0.00480 0.03488 0.03006 1.02411 D77 3.07012 0.00008 -0.01116 0.03425 0.02305 3.09317 D78 -1.11840 -0.00004 -0.00827 0.03235 0.02400 -1.09440 D79 -1.03916 0.00011 -0.00046 0.03996 0.03954 -0.99961 D80 1.03691 0.00012 -0.00682 0.03933 0.03253 1.06944 D81 3.13157 0.00000 -0.00393 0.03743 0.03348 -3.11813 D82 -3.13864 0.00017 0.00188 0.03897 0.04090 -3.09774 D83 -1.06258 0.00018 -0.00449 0.03834 0.03389 -1.02868 D84 1.03209 0.00006 -0.00160 0.03644 0.03484 1.06693 D85 -1.05670 -0.00030 -0.00848 -0.04701 -0.05550 -1.11220 D86 1.10132 -0.00015 -0.00847 -0.04436 -0.05285 1.04847 D87 -3.12067 -0.00026 -0.00867 -0.04689 -0.05557 3.10694 D88 -3.13248 -0.00010 0.00295 -0.03709 -0.03414 3.11656 D89 -0.97447 0.00005 0.00296 -0.03444 -0.03149 -1.00595 D90 1.08673 -0.00005 0.00276 -0.03697 -0.03422 1.05251 D91 1.07049 0.00001 -0.00039 -0.03543 -0.03580 1.03469 D92 -3.05468 0.00017 -0.00038 -0.03278 -0.03314 -3.08782 D93 -0.99349 0.00006 -0.00058 -0.03531 -0.03587 -1.02936 D94 1.27932 0.00055 -0.16620 -0.12214 -0.28842 0.99090 D95 -2.91112 0.00005 -0.18048 -0.13413 -0.31455 3.05751 D96 -0.85390 0.00042 -0.17272 -0.12607 -0.29880 -1.15270 D97 -0.85251 -0.00058 -0.16972 -0.15009 -0.31992 -1.17243 D98 1.24024 -0.00109 -0.18401 -0.16209 -0.34606 0.89418 D99 -2.98573 -0.00072 -0.17624 -0.15402 -0.33030 2.96715 D100 -2.93675 -0.00047 -0.16228 -0.16148 -0.32378 3.02266 D101 -0.84400 -0.00098 -0.17656 -0.17348 -0.34992 -1.19392 D102 1.21322 -0.00061 -0.16880 -0.16541 -0.33417 0.87905 Item Value Threshold Converged? Maximum Force 0.003170 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.830809 0.001800 NO RMS Displacement 0.175277 0.001200 NO Predicted change in Energy=-1.920758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.248213 -2.535445 0.040823 2 12 0 -2.847618 -0.138905 -0.414077 3 17 0 -0.361041 -0.051317 -0.374835 4 17 0 -2.656129 -2.371022 0.716525 5 6 0 -4.058390 0.255134 -2.082307 6 1 0 -5.049786 0.659733 -1.821694 7 1 0 -3.620250 0.982616 -2.780391 8 1 0 -4.257923 -0.648137 -2.675088 9 6 0 0.589132 -3.935033 -1.280055 10 8 0 0.602043 -2.496145 1.933766 11 8 0 -3.336205 0.983832 1.245308 12 6 0 -0.056691 -2.920196 3.154875 13 1 0 -0.081819 -2.074296 3.850211 14 1 0 -1.083446 -3.130321 2.849067 15 6 0 0.578480 -4.149336 3.785704 16 1 0 1.585484 -3.971312 4.173796 17 1 0 -0.048303 -4.462277 4.628065 18 1 0 0.621775 -4.975598 3.069959 19 6 0 -4.567578 1.748934 1.188270 20 1 0 -5.196281 1.195255 0.487446 21 1 0 -5.049966 1.721558 2.168022 22 6 0 -4.360111 3.169253 0.686055 23 1 0 -3.916983 3.159999 -0.313571 24 1 0 -5.329095 3.675500 0.619546 25 1 0 -3.715285 3.758851 1.344427 26 6 0 -2.417506 1.144447 2.369739 27 1 0 -2.050712 0.133197 2.563766 28 1 0 -1.576722 1.749621 2.017718 29 6 0 -3.009421 1.720906 3.646176 30 1 0 -3.373371 2.743963 3.525912 31 1 0 -3.817451 1.101626 4.045972 32 1 0 -2.211928 1.744243 4.396033 33 6 0 1.948612 -1.960358 2.071547 34 1 0 2.568910 -2.680038 2.618098 35 1 0 2.331050 -1.928452 1.046982 36 6 0 1.964446 -0.584105 2.701092 37 1 0 1.475733 -0.580286 3.678294 38 1 0 3.005730 -0.278609 2.853881 39 1 0 1.484245 0.137167 2.034698 40 1 0 1.659810 -4.119504 -1.113727 41 1 0 0.091992 -4.912426 -1.206563 42 1 0 0.491986 -3.622320 -2.328606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.564721 0.000000 3 Cl 2.521189 2.488428 0.000000 4 Cl 2.506325 2.509436 3.440861 0.000000 5 C 5.178075 2.098625 4.084086 4.086133 0.000000 6 H 6.060794 2.732902 4.958157 4.621430 1.102037 7 H 5.630864 2.730241 4.180689 4.940125 1.099327 8 H 5.197680 2.713015 4.564324 4.127603 1.098682 9 C 2.098740 5.193433 4.099451 4.118759 6.308769 10 O 2.075503 4.792609 3.497764 3.480376 6.739288 11 O 4.834437 2.062235 3.542315 3.463691 3.482179 12 C 3.143570 5.316227 4.558722 3.606137 7.316036 13 H 3.840805 5.438707 4.692699 4.066339 7.512266 14 H 2.989603 4.765393 4.516157 2.756375 6.680572 15 C 4.160793 6.742393 5.914943 4.800517 8.679485 16 H 4.744010 7.442332 6.312319 5.701310 9.426292 17 H 4.979502 7.207697 6.677079 5.145314 9.130381 18 H 3.985837 6.897013 6.089424 4.802825 8.706914 19 C 6.191078 3.014916 4.835200 4.566204 3.631443 20 H 6.212968 2.847621 5.067250 4.384425 2.963487 21 H 6.760465 3.870258 5.620964 4.958479 4.604228 22 C 7.061700 3.800242 5.243102 5.796475 4.030751 23 H 6.784066 3.469354 4.791767 5.765678 3.403919 24 H 8.045254 4.666454 6.289636 6.611700 4.540221 25 H 7.303296 4.363220 5.359496 6.252313 4.912867 26 C 4.865314 3.095419 3.632023 3.892117 4.827431 27 H 4.090952 3.094616 3.394762 3.170164 5.062769 28 H 4.902533 3.330966 3.231960 4.453978 5.020197 29 C 6.224095 4.468862 5.130616 5.044952 6.005359 30 H 7.055820 4.910280 5.665999 5.879639 6.173786 31 H 6.481432 4.729855 5.728838 4.949057 6.191155 32 H 6.414028 5.204565 5.423191 5.538186 6.898967 33 C 3.046408 5.700862 3.868296 4.817507 7.631970 34 H 3.820921 6.707474 4.944940 5.568887 8.638874 35 H 2.834325 5.670606 3.576668 5.017672 7.442140 36 C 3.972482 5.749646 3.892695 5.336786 7.736910 37 H 4.475023 5.969395 4.481228 5.389907 8.031747 38 H 4.857443 6.705277 4.670269 6.403369 8.634386 39 H 3.757632 4.983748 3.040798 5.017100 6.905392 40 H 2.735467 6.054055 4.602167 5.003433 7.264531 41 H 2.705874 5.661788 4.952514 4.208227 6.685528 42 H 2.709868 5.191585 4.158959 4.555129 5.983413 6 7 8 9 10 6 H 0.000000 7 H 1.751264 0.000000 8 H 1.750958 1.754159 0.000000 9 C 7.294014 6.644785 6.020277 0.000000 10 O 7.483730 7.221690 6.948089 3.521251 0.000000 11 O 3.528158 4.035707 4.345387 6.780925 5.300378 12 C 7.906524 7.947218 7.536649 4.595169 1.450813 13 H 8.020357 8.113574 7.877392 5.498376 2.078073 14 H 7.205023 7.419058 6.837750 4.527110 2.020106 15 C 9.286949 9.331659 8.797217 5.070301 2.482594 16 H 10.070714 10.000089 9.596672 5.544233 2.856748 17 H 9.635830 9.863614 9.252276 5.965751 3.398216 18 H 9.372931 9.365986 8.691602 4.472858 2.727456 19 C 3.237092 4.151499 4.557123 8.061747 6.730635 20 H 2.374946 3.634260 3.778920 7.931892 7.024161 21 H 4.128596 5.203548 5.449633 8.699752 7.056139 22 C 3.614159 4.164736 5.087258 8.878709 7.633904 23 H 3.131933 3.303672 4.493874 8.460416 7.580507 24 H 3.890053 4.661689 5.540385 9.826194 8.659952 25 H 4.627067 4.972990 5.989366 9.198465 7.623097 26 C 4.973123 5.291183 5.661340 6.939883 4.749911 27 H 5.338909 5.634268 5.738280 6.188232 3.787802 28 H 5.290663 5.271257 5.912742 6.919647 4.772901 29 C 5.931844 6.497611 6.865093 8.319073 5.810210 30 H 5.979236 6.552308 7.123284 9.132783 6.767391 31 H 6.011940 6.830248 6.959047 8.552921 6.077606 32 H 6.920240 7.352856 7.740176 8.504004 5.653502 33 C 8.426136 7.950762 7.922975 4.120771 1.455781 34 H 9.429228 8.992464 8.874237 4.548640 2.090620 35 H 8.330951 7.651214 7.675128 3.532103 2.024383 36 C 8.438137 7.980607 8.223459 5.382353 2.469985 37 H 8.623799 8.374145 8.558322 6.051909 2.734452 38 H 9.361240 8.788590 9.136011 6.024849 3.397321 39 H 7.605155 7.067936 7.468017 5.326502 2.778992 40 H 8.268071 7.529172 7.036178 1.099112 3.611285 41 H 7.606920 7.142073 6.265979 1.099021 3.995026 42 H 7.021693 6.190317 5.614931 1.098493 4.410011 11 12 13 14 15 11 O 0.000000 12 C 5.444547 0.000000 13 H 5.169980 1.095295 0.000000 14 H 4.957138 1.091741 1.766561 0.000000 15 C 6.937419 1.520583 2.178519 2.162794 0.000000 16 H 7.573144 2.199951 2.546227 3.096024 1.093785 17 H 7.205099 2.132692 2.511699 2.451625 1.095610 18 H 7.383073 2.166150 3.085675 2.522226 1.094017 19 C 1.450833 6.783540 6.467230 6.221298 8.247313 20 H 2.019639 7.104049 6.939444 6.418977 8.531766 21 H 2.081495 6.888582 6.474624 6.303795 8.292388 22 C 2.477340 7.854673 7.470641 7.422922 9.357310 23 H 2.739181 7.993794 7.709956 7.589423 9.509975 24 H 3.407091 8.816425 8.428004 8.325592 10.303012 25 H 2.802545 7.827688 7.314823 7.526699 9.323930 26 C 1.460873 4.765628 4.243529 4.503677 6.245400 27 H 2.028400 3.694420 3.225601 3.415779 5.171641 28 H 2.068533 5.040913 4.496121 4.974765 6.524443 29 C 2.532634 5.522664 4.797504 5.280072 6.881296 30 H 2.881076 6.574248 5.844237 6.341063 7.949980 31 H 2.844151 5.577851 4.907112 5.178488 6.853068 32 H 3.430640 5.286068 4.406419 5.237170 6.549287 33 C 6.105752 2.473080 2.701717 3.341665 3.099552 34 H 7.083704 2.690647 2.985195 3.687249 2.735681 35 H 6.374834 3.335877 3.701526 4.043610 3.937566 36 C 5.716172 3.122216 2.779989 3.974261 3.975947 37 H 5.614323 2.845605 2.165083 3.706709 3.681673 38 H 6.663437 4.055490 3.708116 4.985343 4.662871 39 H 4.957490 3.602325 3.261781 4.234703 4.718108 40 H 7.521253 4.754543 5.644185 4.920129 5.017429 41 H 7.247763 4.797210 5.801393 4.583196 5.073629 42 H 6.974564 5.555410 6.395577 5.434367 6.137590 16 17 18 19 20 16 H 0.000000 17 H 1.765408 0.000000 18 H 1.776452 1.772060 0.000000 19 C 8.915983 8.416364 8.699970 0.000000 20 H 9.288430 8.697935 8.865584 1.092237 0.000000 21 H 8.970011 8.325159 8.822360 1.092411 1.767127 22 C 9.924823 9.611003 9.840772 1.520713 2.152973 23 H 10.063260 9.873477 9.911435 2.160996 2.477590 24 H 10.904945 10.496590 10.782341 2.148257 2.487309 25 H 9.790756 9.582066 9.903442 2.188734 3.082173 26 C 6.741627 6.492189 6.868951 2.526675 3.356665 27 H 5.714989 5.421194 5.787763 3.291993 3.915825 28 H 6.883116 6.909243 7.153262 3.103741 3.968661 29 C 7.334363 6.925610 7.639423 2.910317 3.877660 30 H 8.372867 8.012535 8.704063 2.807273 3.867011 31 H 7.412337 6.745541 7.588938 3.024593 3.817466 32 H 6.865661 6.576930 7.412463 3.979806 4.948212 33 C 2.931766 4.096712 3.442237 7.549818 7.969740 34 H 2.248268 3.750486 3.043864 8.519957 8.936205 35 H 3.808689 4.990565 4.037221 7.818837 8.168926 36 C 3.712901 4.775416 4.606955 7.099228 7.703399 37 H 3.428793 4.277219 4.518637 6.938811 7.605908 38 H 4.170771 5.475210 5.271777 8.014998 8.662867 39 H 4.633097 5.498103 5.287342 6.319715 6.938513 40 H 5.290122 6.000277 4.394729 8.861045 8.821361 41 H 5.662551 5.853649 4.309676 8.474700 8.254652 42 H 6.602936 7.027995 5.567110 8.174226 7.968410 21 22 23 24 25 21 H 0.000000 22 C 2.183563 0.000000 23 H 3.084002 1.093481 0.000000 24 H 2.508701 1.095280 1.769324 0.000000 25 H 2.571040 1.094020 1.774335 1.771096 0.000000 26 C 2.702516 3.272361 3.675736 4.236361 3.093639 27 H 3.416875 4.251678 4.574229 5.203432 4.171686 28 H 3.476609 3.396460 3.591783 4.443445 3.010612 29 C 2.519676 3.561515 4.309786 4.285069 3.154285 30 H 2.387498 3.036332 3.900029 3.624855 2.430181 31 H 2.330259 3.982286 4.822077 4.544259 3.790730 32 H 3.608186 4.517662 5.204992 5.263870 3.953609 33 C 7.908597 8.248180 8.143221 9.318595 8.081941 34 H 8.810442 9.271371 9.206928 10.332741 9.086949 35 H 8.310157 8.419531 8.171986 9.500779 8.306146 36 C 7.402852 7.625489 7.595901 8.699011 7.277441 37 H 7.082666 7.554443 7.681543 8.589140 7.156935 38 H 8.328584 8.416818 8.353486 9.491919 7.984458 39 H 6.724878 6.720780 6.620056 7.806667 6.374024 40 H 9.482035 9.623131 9.205001 10.611838 9.848992 41 H 9.046398 9.418958 9.057228 10.318689 9.807852 42 H 8.915713 8.874485 8.336620 9.789523 9.256024 26 27 28 29 30 26 C 0.000000 27 H 1.093074 0.000000 28 H 1.094108 1.770780 0.000000 29 C 1.520513 2.147453 2.169176 0.000000 30 H 2.192912 3.080788 2.547805 1.092506 0.000000 31 H 2.184362 2.501231 3.091048 1.093735 1.779028 32 H 2.123178 2.445130 2.461685 1.094908 1.762243 33 C 5.365791 4.540907 5.118087 6.372853 7.250470 34 H 6.289095 5.409080 6.096605 7.179347 8.096580 35 H 5.808716 5.074531 5.453551 6.970958 7.779265 36 C 4.722202 4.081037 4.295712 5.562878 6.344183 37 H 4.454698 3.766569 4.183713 5.041143 5.881128 38 H 5.627697 5.081471 5.080526 6.388101 7.090874 39 H 4.043579 3.574332 3.459741 5.029724 5.711001 40 H 7.514534 6.736274 7.397818 8.863903 9.693623 41 H 7.468148 6.653185 7.587059 8.784585 9.644965 42 H 7.298058 6.671171 7.213032 8.746881 9.473432 31 32 33 34 35 31 H 0.000000 32 H 1.764427 0.000000 33 C 6.820673 6.036340 0.000000 34 H 7.558135 6.752165 1.096096 0.000000 35 H 7.481937 6.733757 1.094079 1.757800 0.000000 36 C 6.170958 5.073079 1.513489 2.182934 2.162809 37 H 5.566131 4.417854 2.170218 2.593841 3.077810 38 H 7.062714 5.804664 2.134906 2.452197 2.538120 39 H 5.751816 4.671220 2.148629 3.074654 2.441197 40 H 9.158771 8.929241 3.858923 4.101834 3.149594 41 H 8.890540 9.000465 4.786204 5.074121 4.358435 42 H 9.028962 9.018421 4.923943 5.447144 4.200707 36 37 38 39 40 36 C 0.000000 37 H 1.092602 0.000000 38 H 1.095877 1.763961 0.000000 39 H 1.093118 1.793382 1.777314 0.000000 40 H 5.210056 5.960152 5.683827 5.297419 0.000000 41 H 6.124558 6.674129 6.815375 6.159751 1.759374 42 H 6.057784 6.804746 6.660141 5.844376 1.756968 41 42 41 H 0.000000 42 H 1.755947 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.821141 -1.379580 -0.051110 2 12 0 -1.739704 -1.258532 0.062786 3 17 0 -0.022090 -0.885031 -1.698627 4 17 0 0.109452 -0.991482 1.738071 5 6 0 -3.153977 -2.808919 0.081737 6 1 0 -4.091211 -2.544301 0.597543 7 1 0 -3.456275 -3.139307 -0.922244 8 1 0 -2.781553 -3.706472 0.594380 9 6 0 3.146162 -3.001563 -0.186025 10 8 0 2.721725 0.490111 -0.020886 11 8 0 -2.570227 0.619944 0.248176 12 6 0 2.749194 1.386259 1.119737 13 1 0 2.273319 2.330435 0.833823 14 1 0 2.109208 0.901611 1.859624 15 6 0 4.146054 1.606074 1.678874 16 1 0 4.807836 2.152871 1.001065 17 1 0 4.056175 2.195736 2.597885 18 1 0 4.618017 0.652313 1.932772 19 6 0 -3.977938 0.690803 0.592044 20 1 0 -4.167630 -0.233797 1.141692 21 1 0 -4.136163 1.527955 1.275787 22 6 0 -4.883145 0.762280 -0.627817 23 1 0 -4.731303 -0.111249 -1.267811 24 1 0 -5.929294 0.763593 -0.303457 25 1 0 -4.713660 1.662504 -1.225941 26 6 0 -1.834242 1.830761 -0.107349 27 1 0 -0.851194 1.691845 0.349959 28 1 0 -1.707662 1.826033 -1.194100 29 6 0 -2.431339 3.145937 0.367781 30 1 0 -3.407860 3.357679 -0.073966 31 1 0 -2.516862 3.193815 1.457116 32 1 0 -1.751847 3.946015 0.056348 33 6 0 3.339020 0.975708 -1.246627 34 1 0 4.363911 1.298860 -1.030758 35 1 0 3.415368 0.086445 -1.879391 36 6 0 2.519845 2.054696 -1.921450 37 1 0 2.335433 2.899924 -1.254097 38 1 0 3.079185 2.433864 -2.784188 39 1 0 1.573248 1.638483 -2.275890 40 1 0 4.062504 -2.782376 -0.751993 41 1 0 3.470471 -3.346026 0.805951 42 1 0 2.685648 -3.871043 -0.674508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308917 0.2088078 0.1782336 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 947.4954110894 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8469 LenP2D= 22951. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.42D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005758 0.001800 0.003657 Ang= 0.81 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.995219787 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8469 LenP2D= 22951. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000348467 -0.000419519 -0.000905840 2 12 -0.001037103 -0.001508854 -0.001823608 3 17 0.001804702 0.000818569 -0.000810615 4 17 -0.000249770 -0.001563693 0.000021589 5 6 -0.002061975 0.001738411 0.000171988 6 1 0.000205981 -0.000814217 -0.000479457 7 1 0.000899352 -0.000273317 0.000368013 8 1 0.000354037 -0.000165934 0.000250807 9 6 -0.000677575 0.000866152 0.000305395 10 8 0.002471147 -0.000506674 0.002491822 11 8 -0.002216323 -0.000362615 0.003675461 12 6 0.000954389 0.000394113 -0.001503849 13 1 -0.000015348 -0.000435390 0.000837497 14 1 -0.000004883 0.000573826 0.000022236 15 6 -0.001411244 -0.001399550 0.000789183 16 1 -0.000244566 0.000836244 -0.000337414 17 1 0.000799840 -0.000589351 0.000110654 18 1 -0.000000913 0.000171874 -0.000029018 19 6 0.001346009 0.001253943 -0.000877074 20 1 -0.000097635 -0.000125725 0.000436567 21 1 0.000172963 0.000231103 0.000199280 22 6 0.000217301 0.000654090 -0.000626284 23 1 0.000160286 -0.000114538 -0.000097174 24 1 0.000035453 0.000186740 0.000240472 25 1 0.000081500 -0.000441557 0.000677578 26 6 -0.000119870 0.000388449 -0.001626281 27 1 0.000735972 0.000322974 -0.000910009 28 1 -0.000111121 0.000939028 0.000525708 29 6 -0.000600192 -0.000883868 0.000002517 30 1 -0.000112790 0.000349588 -0.000106070 31 1 -0.000149526 -0.000208099 -0.000381862 32 1 0.000038215 0.000046299 0.000042442 33 6 -0.001554221 -0.005185125 -0.003227518 34 1 -0.002111029 0.000367186 0.000867586 35 1 0.000525722 0.000646137 0.000379276 36 6 0.003635084 0.002187570 -0.001180940 37 1 -0.000233414 0.001449789 0.000443253 38 1 -0.000561838 0.000793603 -0.000106170 39 1 -0.001349490 0.000337420 0.002273025 40 1 0.000304166 -0.000149023 -0.000088960 41 1 0.000294886 -0.000225657 0.000034800 42 1 0.000232288 -0.000180402 -0.000049001 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185125 RMS 0.001116225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004953527 RMS 0.000793215 Search for a local minimum. Step number 13 out of a maximum of 50 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 12 13 DE= -2.02D-03 DEPred=-1.92D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 4.7285D+00 3.6015D+00 Trust test= 1.05D+00 RLast= 1.20D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00191 0.00239 0.00242 0.00257 0.00562 Eigenvalues --- 0.00769 0.00779 0.00934 0.01145 0.01319 Eigenvalues --- 0.01393 0.01470 0.01550 0.01779 0.01843 Eigenvalues --- 0.03305 0.03887 0.04190 0.04219 0.04487 Eigenvalues --- 0.04684 0.04835 0.05102 0.05152 0.05228 Eigenvalues --- 0.05290 0.05313 0.05328 0.05342 0.05394 Eigenvalues --- 0.05456 0.05493 0.05616 0.05630 0.05657 Eigenvalues --- 0.05757 0.05774 0.05777 0.06068 0.09582 Eigenvalues --- 0.09859 0.10024 0.10244 0.11074 0.11122 Eigenvalues --- 0.11308 0.11608 0.12115 0.12426 0.12999 Eigenvalues --- 0.13070 0.13267 0.13366 0.13659 0.14093 Eigenvalues --- 0.14282 0.14832 0.15464 0.15656 0.15852 Eigenvalues --- 0.15990 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16017 Eigenvalues --- 0.16032 0.16063 0.16158 0.16287 0.16514 Eigenvalues --- 0.16618 0.17364 0.19398 0.21879 0.22533 Eigenvalues --- 0.23395 0.24106 0.24708 0.24965 0.28495 Eigenvalues --- 0.28527 0.28552 0.29412 0.31299 0.36270 Eigenvalues --- 0.37025 0.37182 0.37210 0.37224 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 0.37235 0.37240 0.37249 Eigenvalues --- 0.37263 0.37298 0.37367 0.37656 0.38449 Eigenvalues --- 0.39478 0.40895 0.41261 0.50889 0.59567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-3.80034965D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93437 0.21777 -0.15214 Iteration 1 RMS(Cart)= 0.10417569 RMS(Int)= 0.00227548 Iteration 2 RMS(Cart)= 0.00456359 RMS(Int)= 0.00014368 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00014365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76436 0.00073 -0.00120 -0.00167 -0.00284 4.76152 R2 4.73627 0.00062 -0.00107 0.00068 -0.00038 4.73588 R3 3.96604 -0.00027 0.00053 0.00038 0.00091 3.96696 R4 3.92213 0.00204 -0.00250 -0.00746 -0.00996 3.91217 R5 4.70245 0.00175 -0.00308 -0.00871 -0.01181 4.69064 R6 4.74215 0.00148 -0.00135 0.01071 0.00933 4.75148 R7 3.96583 0.00019 0.00011 0.00289 0.00300 3.96883 R8 3.89706 0.00230 -0.00166 0.01163 0.00997 3.90703 R9 2.08255 -0.00060 0.00043 0.00126 0.00169 2.08424 R10 2.07743 -0.00006 0.00008 0.00037 0.00046 2.07788 R11 2.07621 -0.00006 -0.00003 -0.00222 -0.00225 2.07396 R12 2.07702 0.00031 -0.00015 0.00039 0.00024 2.07726 R13 2.07685 0.00007 0.00000 0.00054 0.00055 2.07739 R14 2.07585 -0.00003 0.00005 0.00044 0.00049 2.07634 R15 2.74164 0.00000 0.00093 0.00222 0.00315 2.74479 R16 2.75103 -0.00134 0.00207 0.00549 0.00756 2.75859 R17 2.74168 -0.00075 0.00029 0.00059 0.00088 2.74256 R18 2.76065 -0.00199 0.00031 -0.00173 -0.00142 2.75923 R19 2.06981 0.00020 0.00000 -0.00069 -0.00069 2.06912 R20 2.06309 -0.00012 0.00017 0.00007 0.00024 2.06333 R21 2.87349 0.00065 -0.00016 0.00036 0.00020 2.87369 R22 2.06695 -0.00020 -0.00009 -0.00043 -0.00052 2.06643 R23 2.07040 -0.00021 0.00004 0.00054 0.00058 2.07098 R24 2.06739 -0.00011 0.00003 -0.00022 -0.00019 2.06720 R25 2.06403 -0.00016 0.00001 -0.00046 -0.00045 2.06358 R26 2.06436 0.00010 -0.00005 0.00068 0.00064 2.06500 R27 2.87373 0.00026 -0.00002 -0.00061 -0.00063 2.87310 R28 2.06638 0.00016 -0.00007 0.00037 0.00030 2.06668 R29 2.06978 0.00004 -0.00002 0.00040 0.00038 2.07016 R30 2.06740 0.00021 -0.00005 0.00038 0.00033 2.06773 R31 2.06561 -0.00021 -0.00004 -0.00113 -0.00117 2.06444 R32 2.06756 0.00027 -0.00004 0.00069 0.00065 2.06822 R33 2.87335 -0.00032 0.00006 -0.00140 -0.00134 2.87201 R34 2.06454 0.00038 -0.00007 0.00052 0.00045 2.06499 R35 2.06686 0.00009 0.00000 0.00040 0.00041 2.06727 R36 2.06908 0.00006 0.00002 0.00059 0.00061 2.06969 R37 2.07132 -0.00100 -0.00020 0.00082 0.00062 2.07194 R38 2.06751 -0.00015 0.00016 0.00107 0.00123 2.06874 R39 2.86008 0.00495 -0.00126 0.00445 0.00319 2.86327 R40 2.06472 0.00050 -0.00030 0.00056 0.00026 2.06498 R41 2.07091 -0.00033 0.00031 0.00080 0.00112 2.07202 R42 2.06569 -0.00057 -0.00023 -0.00212 -0.00235 2.06335 A1 1.50757 0.00020 -0.00108 -0.00412 -0.00557 1.50200 A2 2.17872 -0.00038 -0.00002 -0.00956 -0.00948 2.16923 A3 1.72141 0.00115 0.00136 0.01943 0.02076 1.74217 A4 2.21022 -0.00007 0.00028 -0.00181 -0.00160 2.20863 A5 1.71778 0.00111 0.00038 0.01900 0.01950 1.73727 A6 2.00776 -0.00130 -0.00058 -0.01310 -0.01370 1.99405 A7 1.51873 -0.00018 -0.00064 -0.00478 -0.00580 1.51292 A8 2.19252 0.00001 0.00051 0.00185 0.00223 2.19475 A9 1.77715 0.00004 -0.00020 -0.01274 -0.01297 1.76418 A10 2.17630 0.00007 0.00069 0.01973 0.02048 2.19678 A11 1.71107 0.00067 -0.00077 0.00224 0.00149 1.71256 A12 1.98310 -0.00042 0.00013 -0.00810 -0.00803 1.97507 A13 1.58343 0.00008 0.00095 0.01935 0.01981 1.60325 A14 1.58100 0.00016 0.00061 0.01467 0.01465 1.59565 A15 1.98227 0.00101 -0.00230 -0.01531 -0.01761 1.96466 A16 1.98132 -0.00124 0.00128 -0.00509 -0.00421 1.97711 A17 1.95984 -0.00066 0.00280 0.01828 0.02102 1.98086 A18 1.83978 0.00054 -0.00114 -0.00256 -0.00401 1.83577 A19 1.84009 -0.00016 -0.00049 0.00017 -0.00002 1.84007 A20 1.84816 0.00063 0.00021 0.00493 0.00475 1.85291 A21 1.98814 0.00005 0.00025 0.00313 0.00338 1.99152 A22 1.95035 0.00025 -0.00025 0.00221 0.00194 1.95230 A23 1.95587 0.00034 -0.00069 -0.00123 -0.00192 1.95395 A24 1.85591 -0.00027 0.00047 -0.00166 -0.00120 1.85471 A25 1.85290 -0.00026 0.00041 -0.00143 -0.00101 1.85189 A26 1.85146 -0.00016 -0.00012 -0.00149 -0.00162 1.84985 A27 2.18475 0.00026 -0.00098 -0.00933 -0.01041 2.17433 A28 2.06260 -0.00150 0.00090 -0.00316 -0.00236 2.06024 A29 2.03521 0.00125 0.00018 0.01320 0.01329 2.04849 A30 2.04492 0.00215 -0.00046 -0.00156 -0.00279 2.04213 A31 2.12964 0.00011 0.00117 0.00500 0.00530 2.13494 A32 2.10137 -0.00233 -0.00048 -0.01133 -0.01251 2.08885 A33 1.89548 0.00081 -0.00111 0.00704 0.00593 1.90142 A34 1.82091 -0.00010 0.00013 -0.00193 -0.00182 1.81909 A35 1.97771 -0.00047 0.00202 -0.00696 -0.00494 1.97277 A36 1.88062 -0.00013 0.00032 -0.00077 -0.00043 1.88019 A37 1.95034 -0.00040 0.00016 0.00164 0.00180 1.95214 A38 1.93208 0.00033 -0.00160 0.00106 -0.00055 1.93154 A39 1.98254 -0.00163 0.00220 -0.00671 -0.00451 1.97803 A40 1.88692 0.00172 -0.00202 0.01026 0.00824 1.89516 A41 1.93437 -0.00010 0.00015 -0.00291 -0.00278 1.93159 A42 1.87589 -0.00013 -0.00043 0.00068 0.00027 1.87616 A43 1.89507 0.00059 0.00013 -0.00129 -0.00118 1.89389 A44 1.88591 -0.00042 -0.00014 0.00044 0.00028 1.88619 A45 1.81980 0.00048 -0.00051 0.00108 0.00058 1.82038 A46 1.90319 0.00047 -0.00044 -0.00131 -0.00178 1.90141 A47 1.97114 -0.00148 0.00130 -0.00023 0.00106 1.97220 A48 1.88450 -0.00023 0.00000 0.00146 0.00145 1.88596 A49 1.91780 0.00085 -0.00044 0.00345 0.00302 1.92083 A50 1.96042 0.00000 0.00002 -0.00395 -0.00395 1.95647 A51 1.92761 0.00008 0.00034 0.00423 0.00456 1.93216 A52 1.90821 0.00035 -0.00029 -0.00149 -0.00178 1.90644 A53 1.96603 -0.00120 0.00082 -0.00215 -0.00133 1.96469 A54 1.88275 0.00010 -0.00049 0.00125 0.00076 1.88350 A55 1.89214 0.00049 -0.00046 -0.00071 -0.00119 1.89095 A56 1.88482 0.00023 0.00005 -0.00110 -0.00104 1.88378 A57 1.81928 0.00047 -0.00058 -0.00838 -0.00897 1.81031 A58 1.87175 0.00115 -0.00012 0.00904 0.00891 1.88066 A59 2.02976 -0.00236 0.00033 -0.00330 -0.00301 2.02675 A60 1.88700 -0.00036 0.00033 -0.00181 -0.00146 1.88554 A61 1.90960 0.00072 0.00009 -0.00133 -0.00128 1.90832 A62 1.93858 0.00046 -0.00004 0.00505 0.00498 1.94356 A63 1.97392 -0.00001 -0.00003 0.00356 0.00354 1.97746 A64 1.96037 -0.00059 0.00014 -0.00414 -0.00400 1.95637 A65 1.87492 0.00017 0.00011 0.00064 0.00075 1.87568 A66 1.90111 0.00022 -0.00020 0.00048 0.00028 1.90139 A67 1.87347 0.00000 -0.00002 -0.00159 -0.00162 1.87185 A68 1.87531 0.00025 -0.00001 0.00105 0.00104 1.87635 A69 1.90604 -0.00159 -0.00045 0.00108 0.00061 1.90666 A70 1.81876 -0.00040 0.00090 -0.00691 -0.00598 1.81278 A71 1.96461 0.00287 -0.00059 0.00488 0.00430 1.96891 A72 1.86323 0.00096 -0.00257 0.00256 -0.00002 1.86321 A73 1.96462 -0.00057 -0.00060 0.00440 0.00380 1.96841 A74 1.93837 -0.00136 0.00323 -0.00693 -0.00368 1.93469 A75 1.95037 0.00128 -0.00194 0.00006 -0.00189 1.94848 A76 1.89803 0.00089 -0.00012 0.00355 0.00336 1.90139 A77 1.91966 0.00158 -0.00057 0.01137 0.01076 1.93042 A78 1.87480 -0.00092 0.00061 -0.00829 -0.00773 1.86706 A79 1.92457 -0.00223 0.00165 -0.01367 -0.01199 1.91257 A80 1.89491 -0.00068 0.00053 0.00698 0.00741 1.90232 D1 -0.30233 0.00042 -0.00052 0.03968 0.03926 -0.26307 D2 2.02222 0.00029 -0.00131 0.02814 0.02705 2.04927 D3 -2.01239 -0.00069 -0.00077 0.02187 0.02124 -1.99116 D4 0.29971 -0.00039 0.00036 -0.04061 -0.04015 0.25956 D5 -2.00009 -0.00002 0.00137 -0.02255 -0.02112 -2.02121 D6 2.01360 0.00075 0.00160 -0.02234 -0.02077 1.99283 D7 1.57399 0.00004 0.00085 -0.00370 -0.00280 1.57119 D8 -2.60540 -0.00010 0.00145 -0.00196 -0.00045 -2.60585 D9 -0.53000 0.00010 0.00063 -0.00318 -0.00249 -0.53249 D10 -2.70327 -0.00013 -0.00084 -0.02353 -0.02444 -2.72771 D11 -0.59948 -0.00027 -0.00024 -0.02179 -0.02209 -0.62157 D12 1.47592 -0.00007 -0.00107 -0.02301 -0.02413 1.45179 D13 -0.55157 0.00005 -0.00062 -0.01019 -0.01081 -0.56239 D14 1.55222 -0.00009 -0.00002 -0.00844 -0.00846 1.54375 D15 -2.65557 0.00011 -0.00085 -0.00967 -0.01050 -2.66607 D16 1.97792 0.00043 -0.00033 -0.01065 -0.01104 1.96688 D17 -1.12409 0.00005 -0.00051 -0.03311 -0.03350 -1.15759 D18 0.44928 -0.00010 0.00060 -0.01196 -0.01152 0.43776 D19 -2.65274 -0.00048 0.00042 -0.03443 -0.03397 -2.68671 D20 -1.94711 -0.00002 0.00033 -0.01621 -0.01594 -1.96305 D21 1.23406 -0.00040 0.00015 -0.03867 -0.03839 1.19567 D22 0.30174 -0.00046 0.00053 -0.04026 -0.03975 0.26200 D23 -1.99495 -0.00040 0.00004 -0.06366 -0.06356 -2.05851 D24 2.00505 0.00019 -0.00041 -0.03863 -0.03900 1.96606 D25 -0.30358 0.00046 -0.00054 0.04070 0.04019 -0.26339 D26 2.00582 0.00035 -0.00026 0.04998 0.04972 2.05554 D27 -2.07558 0.00046 -0.00018 0.05427 0.05412 -2.02146 D28 -2.62915 -0.00017 0.00072 0.00253 0.00310 -2.62605 D29 -0.52761 0.00037 -0.00196 -0.01639 -0.01837 -0.54598 D30 1.56814 -0.00020 0.00052 -0.00010 0.00060 1.56874 D31 1.65185 0.00003 0.00084 -0.01347 -0.01281 1.63904 D32 -2.52979 0.00057 -0.00184 -0.03240 -0.03427 -2.56407 D33 -0.43404 0.00001 0.00064 -0.01611 -0.01531 -0.44935 D34 -0.42916 -0.00061 0.00112 -0.02597 -0.02499 -0.45415 D35 1.67238 -0.00007 -0.00156 -0.04489 -0.04645 1.62592 D36 -2.51505 -0.00063 0.00092 -0.02860 -0.02749 -2.54254 D37 2.57903 -0.00082 -0.00016 -0.08286 -0.08305 2.49598 D38 -0.43371 -0.00007 -0.00050 -0.01235 -0.01246 -0.44617 D39 -2.15751 -0.00086 -0.00107 -0.08907 -0.09049 -2.24800 D40 1.11294 -0.00011 -0.00141 -0.01856 -0.01990 1.09303 D41 0.17361 -0.00053 -0.00075 -0.06769 -0.06869 0.10492 D42 -2.83913 0.00022 -0.00109 0.00282 0.00190 -2.83723 D43 -2.11404 -0.00068 -0.00362 -0.10714 -0.11074 -2.22479 D44 -0.11198 -0.00053 -0.00367 -0.10588 -0.10954 -0.22152 D45 1.99094 -0.00044 -0.00442 -0.10967 -0.11407 1.87686 D46 0.98853 -0.00036 -0.00342 -0.08531 -0.08874 0.89978 D47 2.99059 -0.00021 -0.00347 -0.08406 -0.08754 2.90305 D48 -1.18968 -0.00012 -0.00422 -0.08784 -0.09207 -1.28175 D49 -2.24371 -0.00012 0.00273 -0.02462 -0.02178 -2.26549 D50 -0.25800 0.00009 0.00003 -0.02463 -0.02448 -0.28247 D51 1.84406 -0.00026 0.00424 -0.03474 -0.03039 1.81367 D52 0.93406 -0.00046 0.00271 -0.04467 -0.04208 0.89198 D53 2.91978 -0.00024 0.00002 -0.04469 -0.04478 2.87499 D54 -1.26136 -0.00059 0.00423 -0.05480 -0.05069 -1.31205 D55 0.47087 0.00028 -0.00359 -0.00940 -0.01326 0.45761 D56 2.48021 0.00046 -0.00406 -0.00777 -0.01209 2.46812 D57 -1.61046 -0.00026 -0.00346 -0.01412 -0.01784 -1.62831 D58 -2.79738 -0.00028 -0.00334 -0.07745 -0.08053 -2.87790 D59 -0.78803 -0.00010 -0.00381 -0.07582 -0.07936 -0.86739 D60 1.40448 -0.00082 -0.00322 -0.08217 -0.08511 1.31936 D61 -0.80310 0.00070 -0.00241 0.09469 0.09230 -0.71080 D62 1.19527 0.00099 -0.00235 0.09262 0.09025 1.28551 D63 -2.90659 0.00083 -0.00229 0.10436 0.10205 -2.80454 D64 2.47143 0.00114 -0.00275 0.16668 0.16397 2.63539 D65 -1.81339 0.00144 -0.00269 0.16461 0.16192 -1.65147 D66 0.36794 0.00128 -0.00263 0.17636 0.17372 0.54166 D67 1.17387 0.00002 0.00687 -0.00625 0.00063 1.17450 D68 -3.02905 0.00003 0.00634 -0.00254 0.00378 -3.02527 D69 -0.96518 0.00051 0.00499 0.00255 0.00753 -0.95764 D70 -0.97438 -0.00039 0.00668 -0.01158 -0.00489 -0.97928 D71 1.10588 -0.00039 0.00615 -0.00788 -0.00174 1.10414 D72 -3.11343 0.00010 0.00480 -0.00278 0.00202 -3.11141 D73 -3.07066 -0.00018 0.00724 -0.01243 -0.00517 -3.07584 D74 -0.99040 -0.00017 0.00670 -0.00872 -0.00202 -0.99243 D75 1.07347 0.00031 0.00535 -0.00363 0.00173 1.07521 D76 1.02411 0.00009 -0.00276 0.01722 0.01446 1.03857 D77 3.09317 0.00048 -0.00334 0.02038 0.01704 3.11021 D78 -1.09440 0.00023 -0.00293 0.01659 0.01365 -1.08075 D79 -0.99961 -0.00015 -0.00267 0.01379 0.01113 -0.98849 D80 1.06944 0.00023 -0.00325 0.01695 0.01370 1.08315 D81 -3.11813 -0.00002 -0.00284 0.01316 0.01032 -3.10781 D82 -3.09774 -0.00044 -0.00238 0.01218 0.00982 -3.08792 D83 -1.02868 -0.00005 -0.00296 0.01535 0.01240 -1.01629 D84 1.06693 -0.00030 -0.00255 0.01155 0.00901 1.07594 D85 -1.11220 -0.00011 0.00226 -0.03563 -0.03338 -1.14557 D86 1.04847 -0.00029 0.00208 -0.03548 -0.03340 1.01507 D87 3.10694 -0.00021 0.00223 -0.03617 -0.03394 3.07300 D88 3.11656 0.00029 0.00272 -0.02163 -0.01890 3.09766 D89 -1.00595 0.00012 0.00255 -0.02148 -0.01893 -1.02488 D90 1.05251 0.00019 0.00270 -0.02216 -0.01947 1.03304 D91 1.03469 0.00000 0.00229 -0.02166 -0.01937 1.01532 D92 -3.08782 -0.00017 0.00211 -0.02151 -0.01940 -3.10721 D93 -1.02936 -0.00010 0.00226 -0.02220 -0.01994 -1.04929 D94 0.99090 -0.00012 -0.00823 0.00751 -0.00073 0.99017 D95 3.05751 0.00009 -0.00885 -0.00041 -0.00927 3.04825 D96 -1.15270 0.00072 -0.00862 0.01688 0.00831 -1.14439 D97 -1.17243 0.00020 -0.00674 -0.00117 -0.00794 -1.18037 D98 0.89418 0.00041 -0.00736 -0.00910 -0.01647 0.87770 D99 2.96715 0.00104 -0.00713 0.00820 0.00110 2.96825 D100 3.02266 0.00031 -0.00527 -0.00261 -0.00791 3.01474 D101 -1.19392 0.00052 -0.00589 -0.01053 -0.01645 -1.21037 D102 0.87905 0.00115 -0.00566 0.00676 0.00112 0.88018 Item Value Threshold Converged? Maximum Force 0.004954 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.454788 0.001800 NO RMS Displacement 0.104661 0.001200 NO Predicted change in Energy=-9.863020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.240195 -2.538613 0.071029 2 12 0 -2.910751 -0.188877 -0.441587 3 17 0 -0.430992 -0.079278 -0.442875 4 17 0 -2.665930 -2.421040 0.689602 5 6 0 -4.158404 0.231071 -2.078016 6 1 0 -5.142888 0.621732 -1.770388 7 1 0 -3.745320 0.992426 -2.755328 8 1 0 -4.374124 -0.646789 -2.700362 9 6 0 0.658693 -3.946244 -1.200708 10 8 0 0.600745 -2.440316 1.960213 11 8 0 -3.357471 0.939456 1.232304 12 6 0 -0.069512 -2.846594 3.183072 13 1 0 -0.017008 -2.026401 3.906537 14 1 0 -1.114579 -2.964752 2.889723 15 6 0 0.476615 -4.144181 3.757970 16 1 0 1.502301 -4.056631 4.126841 17 1 0 -0.153074 -4.443993 4.603331 18 1 0 0.443313 -4.942017 3.010308 19 6 0 -4.536119 1.783393 1.162834 20 1 0 -5.178611 1.289662 0.430783 21 1 0 -5.045282 1.761893 2.129473 22 6 0 -4.225488 3.201598 0.711439 23 1 0 -3.766038 3.199601 -0.281008 24 1 0 -5.158056 3.773100 0.649931 25 1 0 -3.554920 3.724171 1.400293 26 6 0 -2.420587 1.095802 2.341247 27 1 0 -1.990713 0.098513 2.459913 28 1 0 -1.624374 1.771066 2.012781 29 6 0 -3.018335 1.546819 3.663775 30 1 0 -3.429449 2.558701 3.629587 31 1 0 -3.792256 0.860963 4.020674 32 1 0 -2.212287 1.548641 4.405273 33 6 0 1.954333 -1.907472 2.082023 34 1 0 2.563652 -2.600660 2.673942 35 1 0 2.342437 -1.940807 1.058942 36 6 0 1.982143 -0.492636 2.623520 37 1 0 1.481768 -0.422069 3.592397 38 1 0 3.024913 -0.191517 2.779086 39 1 0 1.514216 0.197769 1.918834 40 1 0 1.735035 -4.085806 -1.026529 41 1 0 0.199250 -4.939965 -1.101144 42 1 0 0.554554 -3.669316 -2.258877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.593870 0.000000 3 Cl 2.519688 2.482180 0.000000 4 Cl 2.506122 2.514375 3.429475 0.000000 5 C 5.257556 2.100213 4.082107 4.113500 0.000000 6 H 6.116779 2.721255 4.945266 4.630910 1.102932 7 H 5.722100 2.728622 4.180999 4.968338 1.099569 8 H 5.324375 2.730057 4.578930 4.190197 1.097491 9 C 2.099224 5.237844 4.088417 4.117358 6.436152 10 O 2.070231 4.813338 3.523325 3.505138 6.789190 11 O 4.812788 2.067511 3.522545 3.473570 3.478725 12 C 3.131900 5.317354 4.575610 3.624897 7.339626 13 H 3.875989 5.536824 4.783310 4.185833 7.619856 14 H 2.981808 4.693543 4.460881 2.746424 6.645042 15 C 4.084752 6.689915 5.915597 4.718018 8.642046 16 H 4.668007 7.436739 6.359188 5.644814 9.430176 17 H 4.917298 7.152761 6.677737 5.071889 9.085113 18 H 3.857836 6.764442 6.027862 4.626921 8.592304 19 C 6.190859 3.017588 4.785385 4.625885 3.613237 20 H 6.258838 2.844343 5.017684 4.488859 2.907836 21 H 6.769077 3.869376 5.594511 5.023094 4.564311 22 C 7.017315 3.814881 5.147309 5.834960 4.075487 23 H 6.744078 3.498440 4.679719 5.808952 3.492186 24 H 8.022356 4.683914 6.195173 6.676798 4.581154 25 H 7.209494 4.372576 5.255703 6.249721 4.966345 26 C 4.808011 3.104001 3.618099 3.893110 4.826764 27 H 3.965540 3.057411 3.300078 3.152470 5.030831 28 H 4.925412 3.394122 3.298209 4.517677 5.052476 29 C 6.108735 4.458499 5.118898 4.971298 5.999927 30 H 6.986936 4.938895 5.703913 5.833035 6.206929 31 H 6.306659 4.668082 5.666165 4.810010 6.142056 32 H 6.275385 5.196044 5.415503 5.456224 6.896115 33 C 3.042760 5.743799 3.925199 4.852775 7.697067 34 H 3.826299 6.744799 5.003980 5.596284 8.705506 35 H 2.829017 5.737320 3.662330 5.044877 7.537805 36 C 3.954746 5.781658 3.923884 5.391045 7.767529 37 H 4.454767 5.968386 4.478793 5.442932 8.024445 38 H 4.848027 6.753136 4.726195 6.459289 8.681593 39 H 3.739001 5.030051 3.072176 5.083581 6.939347 40 H 2.738609 6.091925 4.591797 5.008498 7.380629 41 H 2.708061 5.716639 4.945381 4.214381 6.832498 42 H 2.708981 5.236826 4.142165 4.541281 6.120269 6 7 8 9 10 6 H 0.000000 7 H 1.749491 0.000000 8 H 1.750712 1.756543 0.000000 9 C 7.406030 6.797253 6.201985 0.000000 10 O 7.502189 7.273811 7.048902 3.501799 0.000000 11 O 3.507823 4.006800 4.360690 6.776370 5.255491 12 C 7.893364 7.969582 7.614698 4.577886 1.452478 13 H 8.094116 8.209389 8.033610 5.497846 2.083536 14 H 7.127887 7.378798 6.873619 4.565024 2.020237 15 C 9.211703 9.307659 8.801788 4.965966 2.480019 16 H 10.041062 10.019719 9.631724 5.395057 2.849483 17 H 9.549036 9.828975 9.250943 5.881631 3.401328 18 H 9.220412 9.273879 8.617914 4.332506 2.717718 19 C 3.212696 4.074677 4.566871 8.087098 6.697978 20 H 2.300556 3.506277 3.768435 8.009406 7.046477 21 H 4.064285 5.113049 5.438705 8.729735 7.040229 22 C 3.695510 4.138777 5.145149 8.865844 7.528822 23 H 3.280149 3.315767 4.584513 8.455010 7.476665 24 H 3.973575 4.617766 5.601288 9.841123 8.572465 25 H 4.711686 4.976733 6.049112 9.129897 7.455465 26 C 4.953908 5.266942 5.680735 6.888370 4.666666 27 H 5.301453 5.574627 5.732762 6.064615 3.662104 28 H 5.292756 5.276320 5.968322 6.944534 4.763367 29 C 5.907591 6.483884 6.866755 8.207160 5.647753 30 H 5.987274 6.581803 7.157920 9.075184 6.634715 31 H 5.951289 6.777440 6.912612 8.377531 5.868765 32 H 6.898287 7.343962 7.744901 8.358428 5.459235 33 C 8.462180 8.018442 8.031805 4.075732 1.459781 34 H 9.461851 9.065890 8.990745 4.522430 2.094785 35 H 8.402488 7.759723 7.805066 3.458727 2.023682 36 C 8.444780 7.996327 8.292745 5.320118 2.478245 37 H 8.586912 8.343672 8.598883 6.005924 2.741086 38 H 9.384671 8.824257 9.218317 5.961186 3.406501 39 H 7.622803 7.081101 7.531454 5.257024 2.792066 40 H 8.367799 7.668865 7.207662 1.099240 3.593727 41 H 7.740723 7.313632 6.473376 1.099309 3.972574 42 H 7.149305 6.361385 5.798487 1.098752 4.394689 11 12 13 14 15 11 O 0.000000 12 C 5.380552 0.000000 13 H 5.206392 1.094931 0.000000 14 H 4.797962 1.091870 1.766090 0.000000 15 C 6.850005 1.520689 2.179616 2.162592 0.000000 16 H 7.546960 2.196699 2.545323 3.093658 1.093509 17 H 7.114316 2.139112 2.519680 2.459491 1.095915 18 H 7.224886 2.164171 3.084791 2.520148 1.093915 19 C 1.451299 6.743050 6.516502 6.101964 8.185253 20 H 2.020305 7.126471 7.051190 6.376737 8.519296 21 H 2.080870 6.863418 6.541610 6.194319 8.247731 22 C 2.478315 7.743496 7.433164 7.241999 9.238593 23 H 2.750508 7.888005 7.674754 7.421793 9.393858 24 H 3.407463 8.725275 8.406549 8.170987 10.202586 25 H 2.796756 7.648616 7.201886 7.274294 9.150021 26 C 1.460120 4.666767 4.239750 4.300533 6.152911 27 H 2.020454 3.589934 3.240909 3.214955 5.076722 28 H 2.074691 5.010985 4.537697 4.843232 6.515366 29 C 2.529023 5.313070 4.672772 4.957592 6.679149 30 H 2.893804 6.380107 5.722291 6.034447 7.759023 31 H 2.823156 5.320374 4.754197 4.804696 6.583596 32 H 3.427869 5.040174 4.224798 4.885957 6.329093 33 C 6.086237 2.488013 2.688714 3.344912 3.161537 34 H 7.047725 2.693186 2.916996 3.702500 2.813058 35 H 6.388656 3.339143 3.699068 4.043659 3.952328 36 C 5.700688 3.172303 2.827574 3.971387 4.109425 37 H 5.553560 2.907291 2.217859 3.701352 3.858998 38 H 6.663817 4.097329 3.727094 4.983821 4.803706 39 H 4.975415 3.657135 3.352989 4.225485 4.828205 40 H 7.502613 4.744764 5.625472 4.971327 4.947571 41 H 7.256916 4.775871 5.797628 4.642696 4.931652 42 H 6.980907 5.539056 6.406104 5.458067 6.036060 16 17 18 19 20 16 H 0.000000 17 H 1.765604 0.000000 18 H 1.775390 1.772407 0.000000 19 C 8.908071 8.356341 8.569658 0.000000 20 H 9.320851 8.691431 8.780307 1.092001 0.000000 21 H 8.984183 8.280501 8.708786 1.092749 1.768143 22 C 9.856695 9.496654 9.664418 1.520380 2.154696 23 H 9.991868 9.763954 9.738446 2.164105 2.479894 24 H 10.851449 10.401915 10.625440 2.146814 2.493174 25 H 9.672147 9.410149 9.678886 2.187638 3.082719 26 C 6.717512 6.399060 6.716013 2.517323 3.360677 27 H 5.678469 5.348412 5.624443 3.316674 3.962183 28 H 6.943155 6.892216 7.094778 3.033285 3.920085 29 C 7.214515 6.706886 7.383429 2.935020 3.896814 30 H 8.266319 7.792338 8.464193 2.812595 3.860359 31 H 7.226779 6.459543 7.255030 3.093778 3.872090 32 H 6.730139 6.339657 7.150300 3.996087 4.966157 33 C 3.000750 4.151156 3.514734 7.522856 7.989189 34 H 2.314570 3.808020 3.176622 8.479983 8.950363 35 H 3.820281 5.005617 4.052377 7.822723 8.209548 36 C 3.897729 4.908363 4.723833 7.057029 7.698122 37 H 3.673703 4.457642 4.674093 6.854328 7.568783 38 H 4.367368 5.613468 5.411596 7.980084 8.660613 39 H 4.793261 5.615365 5.362419 6.300182 6.942655 40 H 5.158705 5.948829 4.324083 8.863870 8.877945 41 H 5.459859 5.736824 4.118691 8.529528 8.371166 42 H 6.467274 6.941956 5.421850 8.207015 8.043314 21 22 23 24 25 21 H 0.000000 22 C 2.180742 0.000000 23 H 3.084459 1.093640 0.000000 24 H 2.499343 1.095482 1.770102 0.000000 25 H 2.569711 1.094196 1.773842 1.770729 0.000000 26 C 2.716164 3.216880 3.621108 4.185953 3.013375 27 H 3.493768 4.204821 4.503462 5.177904 4.088390 28 H 3.422910 3.241250 3.448028 4.283970 2.813675 29 C 2.551245 3.593300 4.341896 4.314856 3.186242 30 H 2.344389 3.092342 3.977033 3.652560 2.518693 31 H 2.440982 4.076433 4.896364 4.659170 3.888533 32 H 3.640137 4.519917 5.205865 5.265773 3.945313 33 C 7.903234 8.134574 8.024260 9.214438 7.907720 34 H 8.787729 9.143852 9.079632 10.214999 8.891715 35 H 8.332732 8.348816 8.095229 9.437872 8.184578 36 C 7.396735 7.472490 7.423643 8.548333 7.066598 37 H 7.036492 7.348718 7.460511 8.387181 6.882213 38 H 8.328616 8.267811 8.184184 9.338761 7.779966 39 H 6.746693 6.589764 6.459983 7.675436 6.196816 40 H 9.493611 9.573643 9.159408 10.587145 9.740063 41 H 9.102577 9.441865 9.091130 10.377113 9.768225 42 H 8.950632 8.881500 8.352335 9.822659 9.216341 26 27 28 29 30 26 C 0.000000 27 H 1.092456 0.000000 28 H 1.094453 1.769623 0.000000 29 C 1.519803 2.145433 2.172371 0.000000 30 H 2.194925 3.080686 2.548082 1.092743 0.000000 31 H 2.181078 2.502572 3.091866 1.093951 1.779577 32 H 2.123360 2.436472 2.473688 1.095233 1.761645 33 C 5.312888 4.441865 5.132600 6.257915 7.164270 34 H 6.214270 5.298451 6.090048 7.024239 7.965520 35 H 5.792383 4.989763 5.515742 6.905547 7.756833 36 C 4.689014 4.019927 4.301665 5.499663 6.293501 37 H 4.370090 3.689397 4.117421 4.912489 5.745122 38 H 5.612697 5.034132 5.104393 6.350223 7.067236 39 H 4.058026 3.547836 3.512099 5.040712 5.739381 40 H 7.447159 6.598864 7.404458 8.736129 9.617733 41 H 7.425906 6.547008 7.619716 8.668084 9.580045 42 H 7.260782 6.553006 7.252072 8.663222 9.451691 31 32 33 34 35 31 H 0.000000 32 H 1.765537 0.000000 33 C 6.666775 5.890920 0.000000 34 H 7.361663 6.559253 1.096425 0.000000 35 H 7.365883 6.642266 1.094728 1.758569 0.000000 36 C 6.093271 4.993466 1.515175 2.187341 2.162155 37 H 5.444715 4.265033 2.170477 2.600056 3.076640 38 H 7.008783 5.753338 2.139286 2.455156 2.546505 39 H 5.745973 4.679109 2.156936 3.082646 2.449260 40 H 8.971941 8.765433 3.802147 4.072560 3.052728 41 H 8.707233 8.845233 4.733802 5.031304 4.272490 42 H 8.879805 8.904683 4.889466 5.432421 4.146346 36 37 38 39 40 36 C 0.000000 37 H 1.092739 0.000000 38 H 1.096468 1.759524 0.000000 39 H 1.091877 1.784955 1.781511 0.000000 40 H 5.127845 5.900982 5.595711 5.203166 0.000000 41 H 6.068819 6.639696 6.751913 6.102926 1.758918 42 H 5.997258 6.755867 6.601426 5.773089 1.756611 41 42 41 H 0.000000 42 H 1.755316 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.825946 -1.353752 -0.064919 2 12 0 -1.763414 -1.283016 0.100604 3 17 0 -0.065484 -0.936720 -1.676566 4 17 0 0.122207 -1.040972 1.746183 5 6 0 -3.229012 -2.787175 0.121073 6 1 0 -4.142505 -2.480783 0.657835 7 1 0 -3.568857 -3.076513 -0.883836 8 1 0 -2.899386 -3.712608 0.610364 9 6 0 3.195686 -2.935633 -0.232865 10 8 0 2.694950 0.525172 -0.046630 11 8 0 -2.549796 0.621110 0.275275 12 6 0 2.707321 1.416588 1.100068 13 1 0 2.317964 2.393457 0.795105 14 1 0 1.988410 0.973480 1.792168 15 6 0 4.077427 1.531169 1.749817 16 1 0 4.816568 2.030003 1.116889 17 1 0 3.979917 2.119785 2.669085 18 1 0 4.461096 0.542715 2.018899 19 6 0 -3.975530 0.724855 0.525847 20 1 0 -4.230261 -0.211639 1.026403 21 1 0 -4.153742 1.543357 1.227555 22 6 0 -4.793049 0.874711 -0.747245 23 1 0 -4.639037 0.017583 -1.408804 24 1 0 -5.857156 0.915029 -0.490089 25 1 0 -4.545414 1.785642 -1.300549 26 6 0 -1.789642 1.815508 -0.081838 27 1 0 -0.786592 1.607440 0.297712 28 1 0 -1.735642 1.862587 -1.173944 29 6 0 -2.287879 3.126048 0.504717 30 1 0 -3.272437 3.419592 0.132473 31 1 0 -2.313744 3.103955 1.598139 32 1 0 -1.581735 3.908748 0.207603 33 6 0 3.323402 1.002636 -1.274652 34 1 0 4.332727 1.365200 -1.046711 35 1 0 3.442202 0.096853 -1.877872 36 6 0 2.481820 2.029887 -2.004207 37 1 0 2.247989 2.885734 -1.366298 38 1 0 3.050896 2.413887 -2.859156 39 1 0 1.555467 1.580016 -2.367086 40 1 0 4.090233 -2.694044 -0.824260 41 1 0 3.557331 -3.269971 0.749943 42 1 0 2.746525 -3.819352 -0.706734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4279771 0.2104782 0.1804023 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 948.9233644679 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8489 LenP2D= 23017. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.40D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002697 -0.000414 0.003057 Ang= -0.47 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.996776961 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8489 LenP2D= 23017. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000680742 -0.000497825 -0.002336888 2 12 -0.000962934 -0.002171276 -0.001865976 3 17 0.002656648 0.001151930 -0.000552673 4 17 -0.000272945 -0.001211405 0.000538091 5 6 -0.002572796 0.002875658 0.001417784 6 1 0.000185098 -0.001091583 -0.000981573 7 1 0.001019086 -0.000656607 0.000126009 8 1 0.000654314 -0.000597397 0.000107711 9 6 -0.000719474 0.000627342 0.000088457 10 8 0.002655623 0.001246854 0.003301366 11 8 -0.002754873 -0.000653586 0.004209954 12 6 0.001470278 0.000276940 -0.001591743 13 1 0.000762066 0.000185868 0.000575389 14 1 -0.000124054 0.000204068 0.000020519 15 6 -0.000920123 -0.001184109 0.000497669 16 1 0.000232945 0.000873502 -0.000345017 17 1 0.000634221 -0.000206744 -0.000163380 18 1 -0.000084873 0.000092402 0.000069489 19 6 0.002134441 0.001533077 -0.000392819 20 1 0.000123360 -0.000225852 0.000518469 21 1 0.000232779 -0.000013194 0.000478832 22 6 0.000017310 0.000811951 -0.000569303 23 1 0.000135836 -0.000299325 -0.000040901 24 1 0.000283236 0.000168707 0.000147729 25 1 -0.000078403 -0.000232321 0.000585883 26 6 -0.000004871 -0.000195006 -0.003029625 27 1 0.000866651 0.000576189 -0.001017658 28 1 -0.000248641 0.001133593 0.000686692 29 6 -0.000885426 -0.000677130 0.000363502 30 1 -0.000148149 0.000260785 -0.000285066 31 1 -0.000310679 -0.000094654 -0.000612600 32 1 -0.000095558 0.000109105 -0.000013260 33 6 -0.002665016 -0.005440657 -0.003919721 34 1 -0.002468450 0.000654588 0.001239761 35 1 0.000726125 0.000262491 0.000767589 36 6 0.002661086 0.000771608 0.001421301 37 1 -0.000600569 0.000910299 0.000815023 38 1 -0.000819141 0.000611714 -0.001105703 39 1 -0.000894777 0.000421384 0.000691102 40 1 0.000295619 -0.000060527 -0.000009231 41 1 0.000302913 -0.000092285 0.000097425 42 1 0.000262859 -0.000158573 0.000067391 ------------------------------------------------------------------- Cartesian Forces: Max 0.005440657 RMS 0.001273811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004427629 RMS 0.000893705 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.56D-03 DEPred=-9.86D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 5.0454D+00 1.5453D+00 Trust test= 1.58D+00 RLast= 5.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00239 0.00244 0.00259 0.00308 Eigenvalues --- 0.00769 0.00777 0.00946 0.01035 0.01311 Eigenvalues --- 0.01388 0.01497 0.01603 0.01802 0.01844 Eigenvalues --- 0.03308 0.03902 0.04184 0.04255 0.04525 Eigenvalues --- 0.04738 0.04835 0.05092 0.05203 0.05251 Eigenvalues --- 0.05288 0.05319 0.05343 0.05369 0.05407 Eigenvalues --- 0.05408 0.05549 0.05620 0.05632 0.05665 Eigenvalues --- 0.05705 0.05774 0.05985 0.06021 0.09437 Eigenvalues --- 0.09842 0.09885 0.10230 0.11068 0.11122 Eigenvalues --- 0.11257 0.11331 0.12247 0.12463 0.12973 Eigenvalues --- 0.13077 0.13239 0.13276 0.13619 0.14089 Eigenvalues --- 0.14297 0.14739 0.15489 0.15634 0.15726 Eigenvalues --- 0.15966 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16029 0.16092 0.16155 0.16216 0.16493 Eigenvalues --- 0.16657 0.17364 0.19389 0.21618 0.22651 Eigenvalues --- 0.23394 0.24220 0.24865 0.25064 0.28471 Eigenvalues --- 0.28527 0.28598 0.28963 0.32167 0.36223 Eigenvalues --- 0.37064 0.37173 0.37208 0.37213 0.37226 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 0.37239 0.37246 0.37257 Eigenvalues --- 0.37277 0.37332 0.37377 0.37640 0.38832 Eigenvalues --- 0.39501 0.40906 0.41588 0.52499 0.62619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-5.95981311D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.76815 0.00000 0.00368 0.22817 Iteration 1 RMS(Cart)= 0.23008177 RMS(Int)= 0.07891545 Iteration 2 RMS(Cart)= 0.13298005 RMS(Int)= 0.03347912 Iteration 3 RMS(Cart)= 0.07743295 RMS(Int)= 0.00545381 Iteration 4 RMS(Cart)= 0.01064475 RMS(Int)= 0.00182658 Iteration 5 RMS(Cart)= 0.00010879 RMS(Int)= 0.00182587 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00182587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76152 0.00082 0.00543 -0.00238 0.00316 4.76468 R2 4.73588 0.00049 0.00270 0.00416 0.00693 4.74281 R3 3.96696 -0.00030 -0.00222 0.00026 -0.00196 3.96500 R4 3.91217 0.00231 0.02145 -0.03076 -0.00931 3.90286 R5 4.69064 0.00224 0.02299 -0.03300 -0.01012 4.68052 R6 4.75148 0.00098 -0.00013 0.04000 0.03981 4.79128 R7 3.96883 0.00001 -0.00181 0.00845 0.00665 3.97548 R8 3.90703 0.00218 0.00254 0.04831 0.05085 3.95788 R9 2.08424 -0.00083 -0.00259 0.00499 0.00239 2.08663 R10 2.07788 -0.00015 -0.00034 0.00129 0.00095 2.07883 R11 2.07396 0.00029 0.00196 -0.00643 -0.00447 2.06949 R12 2.07726 0.00030 0.00046 0.00179 0.00225 2.07951 R13 2.07739 -0.00004 -0.00027 0.00198 0.00171 2.07910 R14 2.07634 -0.00013 -0.00044 0.00163 0.00119 2.07753 R15 2.74479 -0.00177 -0.00265 0.00382 0.00117 2.74595 R16 2.75859 -0.00443 -0.00848 0.01510 0.00663 2.76521 R17 2.74256 -0.00133 -0.00113 -0.00088 -0.00201 2.74055 R18 2.75923 -0.00340 -0.00087 -0.01925 -0.02012 2.73911 R19 2.06912 0.00056 0.00118 -0.00053 0.00065 2.06977 R20 2.06333 0.00009 -0.00029 0.00276 0.00247 2.06581 R21 2.87369 0.00034 0.00156 -0.00102 0.00054 2.87423 R22 2.06643 0.00017 -0.00001 0.00037 0.00036 2.06680 R23 2.07098 -0.00043 -0.00087 0.00046 -0.00040 2.07058 R24 2.06720 -0.00011 0.00003 -0.00070 -0.00067 2.06653 R25 2.06358 -0.00031 0.00036 -0.00362 -0.00327 2.06032 R26 2.06500 0.00031 -0.00100 0.00406 0.00306 2.06806 R27 2.87310 0.00044 0.00103 0.00018 0.00121 2.87432 R28 2.06668 0.00009 -0.00008 0.00198 0.00190 2.06858 R29 2.07016 -0.00016 -0.00020 0.00028 0.00008 2.07024 R30 2.06773 0.00021 0.00016 0.00209 0.00225 2.06998 R31 2.06444 -0.00030 0.00085 -0.00596 -0.00512 2.05932 R32 2.06822 0.00031 -0.00018 0.00441 0.00423 2.07245 R33 2.87201 -0.00003 0.00060 -0.00177 -0.00117 2.87084 R34 2.06499 0.00030 0.00029 0.00190 0.00219 2.06717 R35 2.06727 0.00008 -0.00025 0.00187 0.00162 2.06888 R36 2.06969 -0.00008 -0.00032 0.00206 0.00174 2.07143 R37 2.07194 -0.00112 -0.00197 0.00177 -0.00020 2.07174 R38 2.06874 -0.00047 -0.00153 0.00315 0.00163 2.07036 R39 2.86327 0.00321 0.00846 0.00569 0.01415 2.87741 R40 2.06498 0.00106 0.00057 0.00740 0.00797 2.07295 R41 2.07202 -0.00077 -0.00166 0.00147 -0.00019 2.07184 R42 2.06335 0.00020 0.00131 -0.00712 -0.00581 2.05754 A1 1.50200 0.00049 0.00753 -0.01957 -0.01360 1.48839 A2 2.16923 -0.00053 0.00670 -0.04315 -0.03574 2.13349 A3 1.74217 0.00085 -0.01475 0.08790 0.07283 1.81500 A4 2.20863 0.00012 0.00159 -0.00274 -0.00113 2.20750 A5 1.73727 0.00035 -0.01125 0.05839 0.04734 1.78462 A6 1.99405 -0.00080 0.00458 -0.04523 -0.04056 1.95350 A7 1.51292 0.00011 0.00461 -0.02094 -0.01772 1.49520 A8 2.19475 -0.00002 -0.00597 0.01667 0.00889 2.20364 A9 1.76418 0.00004 0.00599 -0.04585 -0.04037 1.72381 A10 2.19678 -0.00022 -0.02097 0.09755 0.07728 2.27407 A11 1.71256 0.00070 0.01143 -0.01276 -0.00130 1.71126 A12 1.97507 -0.00037 0.00861 -0.04831 -0.04053 1.93454 A13 1.60325 -0.00045 -0.01628 0.06071 0.04249 1.64574 A14 1.59565 -0.00010 -0.01092 0.04306 0.03014 1.62579 A15 1.96466 0.00180 0.02393 -0.05534 -0.03166 1.93300 A16 1.97711 -0.00115 -0.00336 -0.01636 -0.01908 1.95803 A17 1.98086 -0.00136 -0.02506 0.06521 0.04052 2.02138 A18 1.83577 0.00042 0.00736 -0.00618 0.00117 1.83694 A19 1.84007 -0.00024 0.00013 -0.00088 -0.00118 1.83889 A20 1.85291 0.00065 -0.00411 0.01286 0.00978 1.86269 A21 1.99152 -0.00010 -0.00474 0.01542 0.01066 2.00218 A22 1.95230 0.00019 -0.00018 0.00808 0.00790 1.96020 A23 1.95395 0.00034 0.00463 -0.00828 -0.00362 1.95033 A24 1.85471 -0.00017 -0.00072 -0.00614 -0.00688 1.84783 A25 1.85189 -0.00020 -0.00036 -0.00612 -0.00649 1.84540 A26 1.84985 -0.00009 0.00145 -0.00483 -0.00334 1.84651 A27 2.17433 0.00251 0.00817 -0.01393 -0.00853 2.16581 A28 2.06024 0.00029 -0.00205 0.00223 -0.00259 2.05765 A29 2.04849 -0.00280 -0.00723 0.01409 0.00407 2.05256 A30 2.04213 0.00282 0.00490 -0.01072 -0.02056 2.02157 A31 2.13494 0.00071 -0.00843 0.01860 -0.00555 2.12939 A32 2.08885 -0.00364 0.00747 -0.06953 -0.07336 2.01549 A33 1.90142 0.00028 -0.00030 -0.00001 -0.00054 1.90088 A34 1.81909 0.00053 0.00021 0.01064 0.01093 1.83002 A35 1.97277 -0.00114 0.00466 -0.03202 -0.02744 1.94533 A36 1.88019 0.00003 -0.00114 0.01215 0.01097 1.89115 A37 1.95214 -0.00003 -0.00319 0.00342 0.00004 1.95218 A38 1.93154 0.00042 -0.00028 0.00812 0.00793 1.93946 A39 1.97803 -0.00155 -0.00370 -0.02068 -0.02446 1.95357 A40 1.89516 0.00103 0.00128 0.02609 0.02745 1.92261 A41 1.93159 0.00009 0.00201 -0.00818 -0.00637 1.92522 A42 1.87616 0.00019 -0.00093 0.00460 0.00386 1.88002 A43 1.89389 0.00053 0.00108 -0.00243 -0.00167 1.89222 A44 1.88619 -0.00025 0.00031 0.00191 0.00217 1.88837 A45 1.82038 0.00014 0.00339 -0.01059 -0.00724 1.81314 A46 1.90141 0.00016 0.00147 -0.00386 -0.00240 1.89901 A47 1.97220 -0.00100 -0.00627 0.00512 -0.00118 1.97101 A48 1.88596 -0.00016 -0.00116 0.00685 0.00572 1.89167 A49 1.92083 0.00074 0.00336 0.01166 0.01501 1.93584 A50 1.95647 0.00015 -0.00038 -0.00901 -0.00939 1.94708 A51 1.93216 -0.00028 -0.00264 0.01296 0.01033 1.94250 A52 1.90644 0.00054 0.00338 -0.00255 0.00077 1.90720 A53 1.96469 -0.00082 -0.00537 -0.00167 -0.00702 1.95767 A54 1.88350 0.00010 0.00171 0.00275 0.00441 1.88791 A55 1.89095 0.00050 0.00237 -0.00388 -0.00143 1.88952 A56 1.88378 0.00000 0.00084 -0.00792 -0.00714 1.87664 A57 1.81031 0.00104 0.00760 -0.03338 -0.02605 1.78426 A58 1.88066 0.00187 -0.00482 0.04736 0.04285 1.92351 A59 2.02675 -0.00422 0.00003 -0.03271 -0.03280 1.99395 A60 1.88554 -0.00059 0.00010 -0.00717 -0.00688 1.87866 A61 1.90832 0.00131 0.00164 0.00529 0.00618 1.91450 A62 1.94356 0.00075 -0.00399 0.01815 0.01437 1.95794 A63 1.97746 -0.00032 -0.00326 0.00858 0.00526 1.98272 A64 1.95637 -0.00072 0.00176 -0.02330 -0.02152 1.93485 A65 1.87568 0.00040 0.00016 0.01278 0.01296 1.88863 A66 1.90139 0.00030 0.00041 -0.00018 0.00018 1.90157 A67 1.87185 0.00007 0.00131 -0.00660 -0.00535 1.86650 A68 1.87635 0.00034 -0.00025 0.00981 0.00966 1.88602 A69 1.90666 -0.00096 -0.00517 0.00170 -0.00346 1.90319 A70 1.81278 0.00059 0.00665 -0.00254 0.00412 1.81690 A71 1.96891 0.00045 0.00129 -0.00088 0.00045 1.96936 A72 1.86321 0.00064 0.00370 0.00797 0.01164 1.87484 A73 1.96841 -0.00027 -0.00512 -0.00423 -0.00932 1.95909 A74 1.93469 -0.00037 -0.00048 -0.00133 -0.00175 1.93294 A75 1.94848 0.00096 0.00471 -0.00129 0.00351 1.95199 A76 1.90139 0.00052 0.00235 0.01120 0.01335 1.91474 A77 1.93042 0.00034 -0.00296 0.02376 0.02058 1.95099 A78 1.86706 -0.00019 0.00561 -0.01701 -0.01126 1.85580 A79 1.91257 -0.00110 -0.00238 -0.03571 -0.03804 1.87453 A80 1.90232 -0.00057 -0.00760 0.01865 0.01057 1.91289 D1 -0.26307 0.00011 -0.02272 0.11610 0.09391 -0.16916 D2 2.04927 0.00041 -0.00946 0.07271 0.06420 2.11347 D3 -1.99116 -0.00028 -0.01286 0.06372 0.05102 -1.94014 D4 0.25956 -0.00004 0.02421 -0.11883 -0.09457 0.16499 D5 -2.02121 0.00017 0.00656 -0.04071 -0.03393 -2.05513 D6 1.99283 0.00088 0.01070 -0.03520 -0.02462 1.96820 D7 1.57119 -0.00015 -0.00154 -0.01850 -0.01968 1.55151 D8 -2.60585 -0.00031 -0.00599 -0.00919 -0.01480 -2.62065 D9 -0.53249 -0.00006 -0.00104 -0.01547 -0.01616 -0.54865 D10 -2.72771 0.00019 0.02107 -0.10138 -0.08057 -2.80828 D11 -0.62157 0.00003 0.01662 -0.09207 -0.07569 -0.69726 D12 1.45179 0.00027 0.02157 -0.09834 -0.07705 1.37475 D13 -0.56239 -0.00007 0.00994 -0.06358 -0.05375 -0.61613 D14 1.54375 -0.00023 0.00548 -0.05426 -0.04886 1.49489 D15 -2.66607 0.00001 0.01044 -0.06054 -0.05022 -2.71629 D16 1.96688 0.00055 0.01216 -0.01705 -0.00446 1.96242 D17 -1.15759 0.00018 0.03397 -0.18795 -0.15331 -1.31090 D18 0.43776 -0.00014 0.00805 -0.02079 -0.01343 0.42432 D19 -2.68671 -0.00052 0.02986 -0.19170 -0.16228 -2.84899 D20 -1.96305 -0.00001 0.01209 -0.03334 -0.02135 -1.98439 D21 1.19567 -0.00038 0.03390 -0.20424 -0.17019 1.02548 D22 0.26200 -0.00013 0.02291 -0.11766 -0.09466 0.16734 D23 -2.05851 0.00008 0.04982 -0.24137 -0.19116 -2.24967 D24 1.96606 0.00060 0.03544 -0.13317 -0.09717 1.86889 D25 -0.26339 0.00011 -0.02323 0.11894 0.09549 -0.16790 D26 2.05554 0.00006 -0.03784 0.17997 0.14173 2.19727 D27 -2.02146 0.00008 -0.02989 0.16768 0.13861 -1.88285 D28 -2.62605 -0.00032 -0.00807 -0.00754 -0.01547 -2.64153 D29 -0.54598 0.00071 0.01847 -0.06743 -0.04868 -0.59466 D30 1.56874 -0.00035 -0.00590 -0.01293 -0.01916 1.54958 D31 1.63904 -0.00023 0.01249 -0.10314 -0.09076 1.54828 D32 -2.56407 0.00080 0.03904 -0.16303 -0.12397 -2.68803 D33 -0.44935 -0.00026 0.01467 -0.10853 -0.09445 -0.54379 D34 -0.45415 -0.00071 0.00558 -0.12014 -0.11425 -0.56840 D35 1.62592 0.00032 0.03212 -0.18003 -0.14746 1.47846 D36 -2.54254 -0.00073 0.00776 -0.12553 -0.11794 -2.66048 D37 2.49598 -0.00092 0.05202 -0.39049 -0.33952 2.15646 D38 -0.44617 0.00012 0.01134 -0.03040 -0.01549 -0.46166 D39 -2.24800 -0.00067 0.06015 -0.42072 -0.36333 -2.61133 D40 1.09303 0.00037 0.01947 -0.06063 -0.03930 1.05374 D41 0.10492 -0.00065 0.04786 -0.33804 -0.29330 -0.18838 D42 -2.83723 0.00039 0.00719 0.02205 0.03073 -2.80650 D43 -2.22479 -0.00078 0.08579 -0.54989 -0.46409 -2.68888 D44 -0.22152 -0.00035 0.08446 -0.53073 -0.44625 -0.66778 D45 1.87686 -0.00012 0.08683 -0.53139 -0.44465 1.43222 D46 0.89978 -0.00038 0.06439 -0.38014 -0.31570 0.58408 D47 2.90305 0.00004 0.06306 -0.36098 -0.29787 2.60518 D48 -1.28175 0.00027 0.06543 -0.36164 -0.29626 -1.57801 D49 -2.26549 -0.00054 0.01137 -0.10683 -0.09548 -2.36097 D50 -0.28247 0.00008 0.01657 -0.09826 -0.08165 -0.36413 D51 1.81367 0.00023 0.02101 -0.10194 -0.08094 1.73273 D52 0.89198 -0.00093 0.03063 -0.26501 -0.23441 0.65757 D53 2.87499 -0.00032 0.03582 -0.25644 -0.22058 2.65441 D54 -1.31205 -0.00016 0.04026 -0.26011 -0.21986 -1.53191 D55 0.45761 0.00039 0.02869 -0.04726 -0.02134 0.43628 D56 2.46812 0.00035 0.02975 -0.04640 -0.01944 2.44868 D57 -1.62831 -0.00006 0.02590 -0.05740 -0.03428 -1.66259 D58 -2.87790 -0.00013 0.06801 -0.38703 -0.31622 3.08906 D59 -0.86739 -0.00017 0.06907 -0.38617 -0.31433 -1.18172 D60 1.31936 -0.00058 0.06522 -0.39717 -0.32917 0.99019 D61 -0.71080 0.00071 -0.04945 0.46553 0.41833 -0.29247 D62 1.28551 0.00130 -0.04792 0.46158 0.41548 1.70099 D63 -2.80454 0.00072 -0.05707 0.50099 0.44542 -2.35911 D64 2.63539 0.00105 -0.09113 0.82811 0.73551 -2.91228 D65 -1.65147 0.00164 -0.08960 0.82417 0.73266 -0.91881 D66 0.54166 0.00105 -0.09876 0.86357 0.76260 1.30427 D67 1.17450 -0.00044 0.00028 -0.07312 -0.07265 1.10185 D68 -3.02527 -0.00047 -0.00233 -0.06248 -0.06483 -3.09010 D69 -0.95764 -0.00009 0.00005 -0.04901 -0.04898 -1.00662 D70 -0.97928 0.00008 -0.00035 -0.05140 -0.05165 -1.03093 D71 1.10414 0.00005 -0.00297 -0.04076 -0.04383 1.06031 D72 -3.11141 0.00043 -0.00059 -0.02728 -0.02798 -3.13939 D73 -3.07584 -0.00022 0.00336 -0.07463 -0.07116 3.13619 D74 -0.99243 -0.00025 0.00074 -0.06399 -0.06333 -1.05576 D75 1.07521 0.00013 0.00312 -0.05051 -0.04748 1.02773 D76 1.03857 -0.00002 -0.00915 0.02743 0.01825 1.05682 D77 3.11021 0.00028 -0.00656 0.03706 0.03051 3.14071 D78 -1.08075 0.00011 -0.00670 0.02428 0.01762 -1.06314 D79 -0.98849 -0.00006 -0.01164 0.02990 0.01822 -0.97027 D80 1.08315 0.00023 -0.00905 0.03953 0.03047 1.11362 D81 -3.10781 0.00006 -0.00919 0.02675 0.01758 -3.09023 D82 -3.08792 -0.00046 -0.01222 0.01921 0.00696 -3.08096 D83 -1.01629 -0.00017 -0.00963 0.02884 0.01921 -0.99708 D84 1.07594 -0.00033 -0.00978 0.01606 0.00632 1.08226 D85 -1.14557 0.00005 0.02268 -0.19116 -0.16844 -1.31402 D86 1.01507 -0.00036 0.02207 -0.20314 -0.18100 0.83407 D87 3.07300 -0.00010 0.02288 -0.19646 -0.17359 2.89940 D88 3.09766 0.00046 0.01158 -0.13110 -0.11950 2.97815 D89 -1.02488 0.00005 0.01096 -0.14307 -0.13206 -1.15694 D90 1.03304 0.00031 0.01177 -0.13639 -0.12465 0.90839 D91 1.01532 -0.00012 0.01289 -0.13691 -0.12407 0.89126 D92 -3.10721 -0.00053 0.01227 -0.14889 -0.13662 3.03935 D93 -1.04929 -0.00027 0.01308 -0.14221 -0.12922 -1.17851 D94 0.99017 -0.00061 0.10777 -0.08004 0.02775 1.01793 D95 3.04825 0.00005 0.11931 -0.09469 0.02446 3.07270 D96 -1.14439 -0.00011 0.10968 -0.05019 0.05963 -1.08477 D97 -1.18037 0.00054 0.11761 -0.07826 0.03938 -1.14099 D98 0.87770 0.00120 0.12915 -0.09291 0.03608 0.91379 D99 2.96825 0.00104 0.11952 -0.04840 0.07126 3.03951 D100 3.01474 0.00016 0.11668 -0.08465 0.03205 3.04679 D101 -1.21037 0.00083 0.12822 -0.09930 0.02875 -1.18162 D102 0.88018 0.00067 0.11859 -0.05480 0.06392 0.94410 Item Value Threshold Converged? Maximum Force 0.004428 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 1.638703 0.001800 NO RMS Displacement 0.378778 0.001200 NO Predicted change in Energy=-3.497323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.245074 -2.476185 0.204681 2 12 0 -3.153228 -0.353438 -0.476213 3 17 0 -0.689617 -0.125622 -0.591868 4 17 0 -2.702066 -2.547427 0.711775 5 6 0 -4.518762 0.108341 -2.008455 6 1 0 -5.493899 0.408399 -1.586165 7 1 0 -4.189470 0.965774 -2.613871 8 1 0 -4.743134 -0.703775 -2.708044 9 6 0 0.832265 -3.862428 -0.944258 10 8 0 0.582134 -2.219995 2.079667 11 8 0 -3.504111 0.829603 1.216087 12 6 0 -0.069099 -2.612883 3.317819 13 1 0 0.312907 -1.989345 4.133235 14 1 0 -1.125084 -2.373634 3.167179 15 6 0 0.122124 -4.094954 3.601138 16 1 0 1.175367 -4.350062 3.748726 17 1 0 -0.420199 -4.378684 4.509955 18 1 0 -0.265237 -4.693002 2.771581 19 6 0 -4.428337 1.932485 1.035408 20 1 0 -5.052721 1.616338 0.199412 21 1 0 -5.059139 2.013650 1.925993 22 6 0 -3.728970 3.246838 0.724162 23 1 0 -3.147908 3.178657 -0.201021 24 1 0 -4.479481 4.035013 0.598903 25 1 0 -3.055604 3.557702 1.530270 26 6 0 -2.497910 1.020910 2.241724 27 1 0 -1.799849 0.210190 2.034374 28 1 0 -1.966644 1.966527 2.079550 29 6 0 -3.022611 0.894048 3.661764 30 1 0 -3.601304 1.760885 3.993924 31 1 0 -3.635837 -0.006202 3.771791 32 1 0 -2.164119 0.805133 4.337511 33 6 0 1.969734 -1.762309 2.159033 34 1 0 2.501800 -2.361420 2.907287 35 1 0 2.389991 -2.013089 1.178824 36 6 0 2.084642 -0.268181 2.428983 37 1 0 1.584363 0.017530 3.362475 38 1 0 3.139483 0.005921 2.548167 39 1 0 1.642036 0.322282 1.628390 40 1 0 1.920579 -3.847456 -0.782101 41 1 0 0.514100 -4.898535 -0.755252 42 1 0 0.689092 -3.697197 -2.021683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.664291 0.000000 3 Cl 2.521360 2.476824 0.000000 4 Cl 2.509786 2.535439 3.408016 0.000000 5 C 5.462796 2.103731 4.089475 4.213447 0.000000 6 H 6.251249 2.700209 4.935072 4.670307 1.104199 7 H 5.945551 2.717296 4.186719 5.061114 1.100070 8 H 5.644284 2.762536 4.609063 4.388642 1.095126 9 C 2.098187 5.330688 4.050188 4.118637 6.747815 10 O 2.065304 4.895865 3.625031 3.572717 6.939238 11 O 4.751052 2.094417 3.478869 3.507411 3.456501 12 C 3.121103 5.386245 4.675165 3.705168 7.454781 13 H 3.997736 5.994772 5.177366 4.594334 8.091085 14 H 3.092139 4.633451 4.401547 2.923368 6.668165 15 C 3.780366 6.430526 5.830593 4.326582 8.406726 16 H 4.253155 7.249817 6.337571 5.244716 9.243678 17 H 4.710154 6.966629 6.647534 4.794432 8.911861 18 H 3.391704 6.141699 5.688044 3.845052 7.999631 19 C 6.134017 3.022639 4.567478 4.811898 3.549758 20 H 6.313655 2.818610 4.764161 4.808849 2.726508 21 H 6.804171 3.873783 5.478031 5.275750 4.404780 22 C 6.720147 3.838538 4.726848 5.884572 4.235697 23 H 6.369323 3.542804 4.136933 5.815497 3.817447 24 H 7.776973 4.708856 5.752555 6.819124 4.713662 25 H 6.787050 4.396876 4.865001 6.169888 5.153784 26 C 4.631899 3.115359 3.551577 3.887859 4.793813 27 H 3.603014 2.907294 2.870980 3.188685 4.873122 28 H 5.120218 3.649952 3.625515 4.773618 5.165070 29 C 5.569974 4.323904 4.957416 4.544110 5.916687 30 H 6.601166 4.965205 5.750332 5.490234 6.292947 31 H 5.506574 4.289408 5.266497 4.085761 5.848411 32 H 5.615163 5.049016 5.228693 4.967393 6.804494 33 C 3.038830 5.930783 4.161532 4.953451 7.935229 34 H 3.855201 6.889079 5.237177 5.651115 8.919222 35 H 2.847277 6.018378 4.022669 5.141274 7.898739 36 C 3.905174 5.990219 4.103947 5.572822 7.964770 37 H 4.420081 6.108839 4.563804 5.654970 8.130391 38 H 4.807079 6.991011 4.953699 6.634427 8.911903 39 H 3.663271 5.280200 3.250657 5.286458 7.157363 40 H 2.746667 6.168083 4.549875 5.028975 7.656199 41 H 2.713963 5.846799 4.925071 4.245422 7.208954 42 H 2.705593 5.322839 4.086729 4.504855 6.450119 6 7 8 9 10 6 H 0.000000 7 H 1.751679 0.000000 8 H 1.749055 1.761478 0.000000 9 C 7.659789 7.163586 6.646285 0.000000 10 O 7.567362 7.412600 7.319808 3.450257 0.000000 11 O 3.462555 3.893178 4.391495 6.744361 5.171385 12 C 7.912375 8.060348 7.861446 4.532011 1.453095 13 H 8.495864 8.632935 8.603449 5.436829 2.083944 14 H 7.029974 7.345927 7.099082 4.790786 2.029995 15 C 8.872881 9.100942 8.658904 4.606408 2.458038 16 H 9.776662 9.875334 9.487568 4.730709 2.770355 17 H 9.263977 9.670549 9.181080 5.619931 3.401603 18 H 8.506065 8.742107 8.123532 3.962553 2.704172 19 C 3.214173 3.782701 4.589379 8.073044 6.590781 20 H 2.200464 3.013802 3.732569 8.121449 7.071379 21 H 3.886014 4.739698 5.381316 8.802004 7.054880 22 C 4.063167 4.069125 5.330658 8.609887 7.092903 23 H 3.885438 3.435630 4.889089 8.122257 6.946956 24 H 4.353837 4.452668 5.784594 9.641865 8.181548 25 H 5.057228 5.017733 6.242695 8.734823 6.849581 26 C 4.899373 5.142103 5.702261 6.714725 4.473969 27 H 5.176253 5.280850 5.655863 5.690913 3.403189 28 H 5.320410 5.288730 6.144955 7.138209 4.901351 29 C 5.820986 6.383597 6.788792 7.661565 5.019411 30 H 6.045538 6.681399 7.231508 8.698495 6.083826 31 H 5.686122 6.482895 6.610672 7.554835 5.055239 32 H 6.806965 7.242207 7.652971 7.659081 4.668100 33 C 8.628111 8.255837 8.358919 3.915961 1.463287 34 H 9.580930 9.291206 9.314977 4.458113 2.095250 35 H 8.698534 8.157663 8.228215 3.217770 2.030437 36 C 8.603108 8.143556 8.555543 5.085845 2.487797 37 H 8.645439 8.363793 8.798221 5.845312 2.767052 38 H 9.580709 9.015626 9.500899 5.699510 3.422606 39 H 7.827027 7.239981 7.786389 4.978558 2.791096 40 H 8.586810 7.990949 7.615580 1.100430 3.553840 41 H 8.059157 7.743911 7.003422 1.100214 3.900766 42 H 7.434714 6.774537 6.240252 1.099384 4.360578 11 12 13 14 15 11 O 0.000000 12 C 5.297858 0.000000 13 H 5.570085 1.095276 0.000000 14 H 4.441538 1.093178 1.774475 0.000000 15 C 6.564245 1.520977 2.180164 2.169514 0.000000 16 H 7.425679 2.179946 2.542571 3.088128 1.093701 17 H 6.891032 2.159284 2.527509 2.513987 1.095703 18 H 6.588553 2.159570 3.081901 2.505055 1.093561 19 C 1.450237 6.698712 6.888881 5.830831 7.976195 20 H 2.012653 7.242049 7.567422 6.336707 8.424347 21 H 2.079434 6.945682 7.053705 6.022092 8.183315 22 C 2.477010 7.379570 7.441516 6.658698 8.775524 23 H 2.766429 7.443336 7.580980 6.801803 8.834871 24 H 3.406892 8.428434 8.470618 7.675857 9.812469 25 H 2.782515 7.084537 6.992283 6.448808 8.541053 26 C 1.449473 4.501284 4.532123 3.776777 5.906322 27 H 1.989416 3.551404 3.702284 2.900810 4.968198 28 H 2.098087 5.109304 5.006286 4.552819 6.589366 29 C 2.493458 4.597837 4.434177 3.810902 5.897727 30 H 2.931401 5.662459 5.422608 4.889726 6.950471 31 H 2.692127 4.441002 4.433517 3.503451 5.556014 32 H 3.396979 4.136631 3.739852 3.543138 5.457106 33 C 6.129448 2.494615 2.587295 3.311794 3.306745 34 H 7.008121 2.615586 2.536266 3.636205 3.024802 35 H 6.543907 3.313936 3.611563 4.054541 3.917268 36 C 5.823265 3.305489 3.000988 3.908991 4.457535 37 H 5.582026 3.107250 2.497643 3.618965 4.371227 38 H 6.825704 4.212540 3.805662 4.922600 5.199075 39 H 5.187504 3.794384 3.658477 4.158460 5.070882 40 H 7.436054 4.721476 5.495245 5.200483 4.744310 41 H 7.269371 4.706829 5.692203 4.944443 4.447193 42 H 6.968358 5.500989 6.398538 5.653967 5.665314 16 17 18 19 20 16 H 0.000000 17 H 1.768083 0.000000 18 H 1.774193 1.773345 0.000000 19 C 8.844998 8.244301 8.015159 0.000000 20 H 9.326555 8.716726 8.327294 1.090272 0.000000 21 H 9.093308 8.310147 8.287080 1.094368 1.771716 22 C 9.534851 9.133935 8.901147 1.521023 2.164766 23 H 9.537967 9.313812 8.894334 2.172832 2.495897 24 H 10.592835 10.127407 9.932705 2.147970 2.517575 25 H 9.238798 8.877505 8.797790 2.184173 3.086835 26 C 6.679173 6.214286 6.157464 2.452084 3.324550 27 H 5.708485 5.393486 5.190356 3.297451 3.990679 28 H 7.249667 6.968505 6.908185 2.674196 3.630623 29 C 6.717981 5.940848 6.293701 3.154705 4.078104 30 H 7.760178 6.933975 7.367233 3.076727 4.065197 31 H 6.482078 5.477573 5.858964 3.445919 4.171581 32 H 6.170483 5.472014 6.023900 4.159506 5.111354 33 C 3.139205 4.252532 3.736211 7.473242 8.035561 34 H 2.534195 3.895636 3.620938 8.364709 8.956893 35 H 3.679830 4.958794 4.095003 7.878941 8.338223 36 C 4.385232 5.244131 5.021788 7.014547 7.711313 37 H 4.403672 4.966052 5.095026 6.725686 7.524097 38 H 4.926833 5.978688 5.807057 7.954369 8.673079 39 H 5.152126 5.886876 5.486133 6.308233 6.966802 40 H 4.619129 5.810964 4.256924 8.776092 8.913099 41 H 4.585185 5.372668 3.617756 8.619570 8.622323 42 H 5.827548 6.660123 4.987760 8.199220 8.132364 21 22 23 24 25 21 H 0.000000 22 C 2.175891 0.000000 23 H 3.087756 1.094644 0.000000 24 H 2.486580 1.095525 1.773784 0.000000 25 H 2.560243 1.095384 1.774701 1.767115 0.000000 26 C 2.764980 2.961969 3.323459 3.963623 2.693047 27 H 3.726552 3.828759 3.952980 4.885722 3.610662 28 H 3.096664 2.565554 2.840009 3.575653 2.004839 29 C 2.900664 3.829369 4.489571 4.622688 3.411658 30 H 2.542737 3.593842 4.451203 4.179596 3.097730 31 H 3.084244 4.458585 5.115138 5.206762 4.249999 32 H 3.956902 4.633246 5.215336 5.456209 4.031375 33 C 7.982307 7.721764 7.494882 8.811091 7.345194 34 H 8.790448 8.662626 8.501367 9.745833 8.235103 35 H 8.500731 8.081784 7.715344 9.170904 7.798187 36 C 7.516206 7.004274 6.795380 8.059428 6.470486 37 H 7.084073 6.754305 6.714582 7.781240 6.117114 38 H 8.463775 7.810646 7.560131 8.836392 7.213208 39 H 6.917734 6.182100 5.869343 7.233062 5.704857 40 H 9.508039 9.193217 8.682942 10.247012 9.216605 41 H 9.275148 9.302656 8.885860 10.323656 9.459088 42 H 9.013327 8.676321 8.081754 9.662747 8.903520 26 27 28 29 30 26 C 0.000000 27 H 1.089748 0.000000 28 H 1.096693 1.764818 0.000000 29 C 1.519184 2.147373 2.183731 0.000000 30 H 2.198919 3.080541 2.525714 1.093901 0.000000 31 H 2.165858 2.536986 3.088939 1.094807 1.781328 32 H 2.133142 2.406468 2.546806 1.096152 1.759834 33 C 5.264312 4.256295 5.422694 5.851320 6.842235 34 H 6.072909 5.087174 6.275609 6.456503 7.444599 35 H 5.850340 4.819719 5.968997 6.626666 7.619926 36 C 4.764095 3.933678 4.639929 5.380945 6.236676 37 H 4.350609 3.640585 4.249016 4.699157 5.507191 38 H 5.736228 4.970182 5.489637 6.324577 7.113953 39 H 4.243043 3.467558 3.991198 5.120592 5.929414 40 H 7.236542 6.183737 7.556583 8.164860 9.206253 41 H 7.286556 6.263820 7.830663 8.097678 9.156369 42 H 7.112956 6.157442 7.480028 8.194989 9.186168 31 32 33 34 35 31 H 0.000000 32 H 1.773205 0.000000 33 C 6.091578 5.331628 0.000000 34 H 6.630612 5.817508 1.096318 0.000000 35 H 6.860151 6.217684 1.095589 1.766754 0.000000 36 C 5.881807 4.779796 1.522661 2.187337 2.168142 37 H 5.236276 3.952484 2.182798 2.590036 3.088815 38 H 6.884938 5.654085 2.155545 2.477884 2.552105 39 H 5.705963 4.696732 2.175888 3.094677 2.493091 40 H 8.146590 8.033789 3.605624 4.019665 2.725890 41 H 7.851816 8.101908 4.521929 4.878740 3.947838 42 H 8.117438 8.297658 4.781446 5.418944 3.996564 36 37 38 39 40 36 C 0.000000 37 H 1.096958 0.000000 38 H 1.096369 1.755457 0.000000 39 H 1.088805 1.761604 1.785615 0.000000 40 H 4.811360 5.677029 5.236881 4.824393 0.000000 41 H 5.834907 6.501449 6.469846 5.849011 1.756039 42 H 5.789140 6.602262 6.371894 5.512472 1.753768 41 42 41 H 0.000000 42 H 1.754333 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.764895 -1.280335 -0.159420 2 12 0 -1.881395 -1.310651 0.202072 3 17 0 -0.255910 -0.988838 -1.638822 4 17 0 0.129134 -1.184952 1.741689 5 6 0 -3.514401 -2.636917 0.202341 6 1 0 -4.327373 -2.256399 0.845410 7 1 0 -3.962137 -2.744771 -0.796685 8 1 0 -3.306780 -3.648975 0.565566 9 6 0 3.195250 -2.777048 -0.500482 10 8 0 2.615868 0.600572 -0.100149 11 8 0 -2.530326 0.670345 0.404870 12 6 0 2.667359 1.434139 1.088969 13 1 0 2.722328 2.484661 0.783990 14 1 0 1.708548 1.270217 1.587816 15 6 0 3.828285 1.045128 1.991350 16 1 0 4.794683 1.198881 1.502866 17 1 0 3.816123 1.650657 2.904450 18 1 0 3.749799 -0.007169 2.278379 19 6 0 -3.958371 0.884311 0.270355 20 1 0 -4.393693 -0.078256 0.539899 21 1 0 -4.275232 1.625766 1.010277 22 6 0 -4.366825 1.289805 -1.137569 23 1 0 -4.102292 0.517079 -1.866377 24 1 0 -5.452233 1.434369 -1.171722 25 1 0 -3.898911 2.229975 -1.449024 26 6 0 -1.693751 1.794520 0.034268 27 1 0 -0.705288 1.338886 -0.019474 28 1 0 -1.953503 2.144532 -0.972090 29 6 0 -1.681970 2.924733 1.049354 30 1 0 -2.592122 3.531489 1.039811 31 1 0 -1.522885 2.538242 2.061242 32 1 0 -0.848956 3.594574 0.806555 33 6 0 3.350112 1.057291 -1.280617 34 1 0 4.290924 1.519832 -0.959930 35 1 0 3.603292 0.133023 -1.811600 36 6 0 2.526688 1.980935 -2.167944 37 1 0 2.182205 2.869099 -1.624058 38 1 0 3.145582 2.347065 -2.995558 39 1 0 1.645249 1.479927 -2.564870 40 1 0 4.015707 -2.484733 -1.173051 41 1 0 3.675016 -3.116061 0.429769 42 1 0 2.746563 -3.674378 -0.950065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4239954 0.2151964 0.1894748 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 955.7386678572 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8578 LenP2D= 23282. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.64D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999426 -0.025437 0.000600 0.022350 Ang= -3.88 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -578.997157183 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8578 LenP2D= 23282. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.001736927 -0.000895965 -0.005132050 2 12 -0.000629639 -0.003678630 -0.000285930 3 17 0.004205510 0.001489979 -0.000069301 4 17 0.000055444 0.000474740 0.001358631 5 6 -0.002694340 0.003551687 0.004364497 6 1 0.000198985 -0.001342171 -0.001867660 7 1 0.000643249 -0.001089791 -0.000592181 8 1 0.001299824 -0.001221980 -0.000556887 9 6 0.000171374 -0.000456082 -0.000439526 10 8 0.003630305 0.004973886 0.002353242 11 8 0.001649631 0.006612735 0.000933639 12 6 0.000956667 0.000779929 -0.000438230 13 1 0.000762906 0.000625666 -0.000467153 14 1 0.000104635 -0.000917683 0.000691189 15 6 0.000006316 -0.000360993 -0.000034049 16 1 0.000643347 0.000345744 -0.000401965 17 1 -0.000210421 0.000770605 -0.000440725 18 1 -0.000188053 -0.000498044 0.000508633 19 6 -0.000729365 0.001169229 -0.000202630 20 1 -0.001370049 0.001154096 0.000196614 21 1 0.000249917 -0.000226039 0.001553365 22 6 -0.000564185 0.002599683 -0.000642138 23 1 -0.000261485 -0.000338549 0.000343675 24 1 0.000284057 -0.000640523 -0.000238345 25 1 -0.002376895 0.001495277 -0.001454814 26 6 0.004062849 -0.009220074 -0.001935058 27 1 0.003023246 0.001279144 0.002039131 28 1 -0.001336614 -0.003068391 -0.000036853 29 6 -0.001709602 0.000546051 0.001652661 30 1 -0.001368505 0.000039363 -0.001202249 31 1 0.000393425 0.000661702 -0.000422812 32 1 -0.000517840 0.000240192 0.000092505 33 6 -0.002909945 -0.002578030 -0.003400426 34 1 -0.002210522 0.000194987 0.000439169 35 1 0.000784710 -0.000152205 0.001580588 36 6 -0.001970804 -0.000451383 0.007695932 37 1 -0.000081210 -0.001953566 0.000022344 38 1 -0.000501514 -0.000541939 -0.002750110 39 1 0.000145869 0.000134134 -0.003478587 40 1 -0.000088373 0.000202453 0.000073337 41 1 0.000067488 0.000312726 0.000207907 42 1 0.000116530 -0.000021969 0.000382616 ------------------------------------------------------------------- Cartesian Forces: Max 0.009220074 RMS 0.002000013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009858317 RMS 0.001816462 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.80D-04 DEPred=-3.50D-03 R= 1.09D-01 Trust test= 1.09D-01 RLast= 2.13D+00 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00239 0.00253 0.00263 0.00318 Eigenvalues --- 0.00769 0.00786 0.00894 0.01015 0.01325 Eigenvalues --- 0.01389 0.01619 0.01770 0.01841 0.01971 Eigenvalues --- 0.03109 0.04078 0.04228 0.04403 0.04570 Eigenvalues --- 0.04714 0.04835 0.05083 0.05215 0.05286 Eigenvalues --- 0.05292 0.05299 0.05322 0.05355 0.05396 Eigenvalues --- 0.05435 0.05532 0.05591 0.05602 0.05622 Eigenvalues --- 0.05731 0.05815 0.05886 0.06095 0.09283 Eigenvalues --- 0.09633 0.09851 0.09998 0.11072 0.11114 Eigenvalues --- 0.11257 0.11359 0.12330 0.12403 0.12903 Eigenvalues --- 0.12992 0.13096 0.13163 0.13593 0.14090 Eigenvalues --- 0.14300 0.14731 0.15432 0.15534 0.15679 Eigenvalues --- 0.15968 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16016 0.16018 Eigenvalues --- 0.16029 0.16031 0.16132 0.16170 0.16502 Eigenvalues --- 0.16967 0.17429 0.19303 0.21702 0.22324 Eigenvalues --- 0.22542 0.23643 0.24391 0.24863 0.28420 Eigenvalues --- 0.28529 0.28570 0.28892 0.32151 0.35942 Eigenvalues --- 0.37076 0.37157 0.37211 0.37223 0.37226 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 0.37239 0.37240 0.37252 0.37270 Eigenvalues --- 0.37318 0.37359 0.37372 0.37637 0.38839 Eigenvalues --- 0.39465 0.41184 0.41566 0.52341 0.59888 RFO step: Lambda=-2.46010663D-03 EMin= 2.23112526D-03 Quartic linear search produced a step of -0.41795. Iteration 1 RMS(Cart)= 0.14660652 RMS(Int)= 0.00659504 Iteration 2 RMS(Cart)= 0.01583520 RMS(Int)= 0.00042279 Iteration 3 RMS(Cart)= 0.00022328 RMS(Int)= 0.00040661 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00040661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76468 0.00027 -0.00132 0.00756 0.00622 4.77090 R2 4.74281 -0.00059 -0.00289 0.00383 0.00092 4.74373 R3 3.96500 -0.00001 0.00082 -0.00299 -0.00217 3.96283 R4 3.90286 0.00137 0.00389 0.02349 0.02739 3.93025 R5 4.68052 0.00284 0.00423 0.03137 0.03563 4.71614 R6 4.79128 -0.00127 -0.01664 0.01050 -0.00614 4.78514 R7 3.97548 -0.00065 -0.00278 -0.00224 -0.00502 3.97046 R8 3.95788 0.00191 -0.02125 0.02450 0.00325 3.96113 R9 2.08663 -0.00126 -0.00100 -0.00309 -0.00409 2.08254 R10 2.07883 -0.00034 -0.00040 -0.00023 -0.00063 2.07820 R11 2.06949 0.00100 0.00187 0.00179 0.00366 2.07314 R12 2.07951 -0.00007 -0.00094 0.00120 0.00026 2.07977 R13 2.07910 -0.00028 -0.00071 0.00024 -0.00048 2.07863 R14 2.07753 -0.00040 -0.00050 -0.00027 -0.00077 2.07677 R15 2.74595 -0.00163 -0.00049 -0.00203 -0.00252 2.74343 R16 2.76521 -0.00805 -0.00277 -0.01142 -0.01419 2.75103 R17 2.74055 0.00706 0.00084 0.00864 0.00948 2.75003 R18 2.73911 0.00063 0.00841 -0.00291 0.00550 2.74460 R19 2.06977 0.00028 -0.00027 0.00101 0.00073 2.07050 R20 2.06581 -0.00040 -0.00103 -0.00027 -0.00130 2.06450 R21 2.87423 -0.00030 -0.00023 0.00098 0.00075 2.87498 R22 2.06680 0.00049 -0.00015 0.00066 0.00051 2.06731 R23 2.07058 -0.00046 0.00017 -0.00099 -0.00083 2.06975 R24 2.06653 -0.00005 0.00028 -0.00001 0.00027 2.06680 R25 2.06032 0.00030 0.00136 0.00038 0.00175 2.06207 R26 2.06806 0.00110 -0.00128 0.00163 0.00035 2.06841 R27 2.87432 0.00174 -0.00051 0.00401 0.00350 2.87781 R28 2.06858 -0.00041 -0.00079 0.00006 -0.00074 2.06784 R29 2.07024 -0.00063 -0.00003 -0.00055 -0.00059 2.06966 R30 2.06998 -0.00211 -0.00094 -0.00207 -0.00301 2.06697 R31 2.05932 0.00060 0.00214 0.00061 0.00275 2.06208 R32 2.07245 -0.00329 -0.00177 -0.00369 -0.00546 2.06699 R33 2.87084 0.00109 0.00049 0.00183 0.00231 2.87316 R34 2.06717 0.00039 -0.00091 0.00162 0.00071 2.06788 R35 2.06888 -0.00081 -0.00068 -0.00077 -0.00144 2.06744 R36 2.07143 -0.00037 -0.00073 0.00006 -0.00067 2.07076 R37 2.07174 -0.00088 0.00008 -0.00251 -0.00242 2.06932 R38 2.07036 -0.00108 -0.00068 -0.00177 -0.00245 2.06791 R39 2.87741 -0.00266 -0.00591 0.00895 0.00303 2.88045 R40 2.07295 -0.00045 -0.00333 0.00164 -0.00169 2.07126 R41 2.07184 -0.00092 0.00008 -0.00200 -0.00193 2.06991 R42 2.05754 0.00257 0.00243 0.00198 0.00441 2.06195 A1 1.48839 0.00137 0.00569 0.00981 0.01592 1.50431 A2 2.13349 -0.00041 0.01494 -0.00149 0.01319 2.14668 A3 1.81500 -0.00137 -0.03044 -0.00023 -0.03056 1.78444 A4 2.20750 0.00020 0.00047 0.00317 0.00351 2.21101 A5 1.78462 -0.00223 -0.01979 -0.00768 -0.02746 1.75715 A6 1.95350 0.00174 0.01695 -0.00267 0.01428 1.96778 A7 1.49520 0.00102 0.00741 0.00396 0.01169 1.50690 A8 2.20364 -0.00047 -0.00372 -0.00532 -0.00841 2.19522 A9 1.72381 0.00091 0.01687 0.00163 0.01868 1.74249 A10 2.27407 -0.00104 -0.03230 -0.00286 -0.03540 2.23867 A11 1.71126 0.00067 0.00054 0.01130 0.01178 1.72304 A12 1.93454 -0.00041 0.01694 -0.00430 0.01297 1.94751 A13 1.64574 -0.00188 -0.01776 -0.01015 -0.02721 1.61853 A14 1.62579 -0.00074 -0.01260 -0.00446 -0.01644 1.60935 A15 1.93300 0.00287 0.01323 0.02463 0.03795 1.97095 A16 1.95803 -0.00007 0.00798 -0.00783 -0.00027 1.95776 A17 2.02138 -0.00261 -0.01694 -0.02424 -0.04132 1.98006 A18 1.83694 -0.00008 -0.00049 0.01142 0.01076 1.84770 A19 1.83889 -0.00030 0.00050 0.00068 0.00149 1.84038 A20 1.86269 0.00031 -0.00409 -0.00161 -0.00628 1.85641 A21 2.00218 -0.00029 -0.00446 -0.00215 -0.00660 1.99558 A22 1.96020 -0.00021 -0.00330 0.00180 -0.00151 1.95869 A23 1.95033 0.00014 0.00151 0.00456 0.00607 1.95640 A24 1.84783 0.00020 0.00288 -0.00276 0.00012 1.84795 A25 1.84540 0.00005 0.00271 -0.00248 0.00024 1.84564 A26 1.84651 0.00015 0.00139 0.00071 0.00209 1.84860 A27 2.16581 0.00371 0.00356 0.00776 0.01246 2.17826 A28 2.05765 0.00207 0.00108 -0.00414 -0.00193 2.05572 A29 2.05256 -0.00579 -0.00170 -0.00685 -0.00741 2.04515 A30 2.02157 -0.00207 0.00859 0.00080 0.01251 2.03408 A31 2.12939 -0.00152 0.00232 -0.00628 -0.00083 2.12856 A32 2.01549 0.00475 0.03066 0.01298 0.04645 2.06194 A33 1.90088 -0.00122 0.00022 -0.00294 -0.00262 1.89826 A34 1.83002 0.00102 -0.00457 0.00705 0.00244 1.83246 A35 1.94533 0.00037 0.01147 -0.00068 0.01082 1.95615 A36 1.89115 0.00023 -0.00458 0.00015 -0.00443 1.88673 A37 1.95218 0.00021 -0.00002 -0.00391 -0.00385 1.94833 A38 1.93946 -0.00058 -0.00331 0.00095 -0.00242 1.93704 A39 1.95357 -0.00072 0.01022 -0.01135 -0.00111 1.95246 A40 1.92261 -0.00114 -0.01147 0.00548 -0.00602 1.91659 A41 1.92522 0.00117 0.00266 0.00366 0.00641 1.93163 A42 1.88002 0.00089 -0.00161 0.00185 0.00014 1.88016 A43 1.89222 -0.00006 0.00070 0.00091 0.00172 1.89395 A44 1.88837 -0.00012 -0.00091 -0.00035 -0.00122 1.88714 A45 1.81314 -0.00217 0.00302 -0.00050 0.00260 1.81574 A46 1.89901 -0.00385 0.00100 -0.00333 -0.00237 1.89664 A47 1.97101 0.00986 0.00049 0.01957 0.02005 1.99106 A48 1.89167 0.00123 -0.00239 -0.00511 -0.00756 1.88411 A49 1.93584 -0.00381 -0.00627 -0.00677 -0.01310 1.92274 A50 1.94708 -0.00153 0.00392 -0.00438 -0.00055 1.94654 A51 1.94250 -0.00068 -0.00432 0.00052 -0.00380 1.93869 A52 1.90720 -0.00080 -0.00032 -0.00229 -0.00260 1.90460 A53 1.95767 0.00231 0.00293 0.00139 0.00433 1.96200 A54 1.88791 0.00025 -0.00184 0.00124 -0.00059 1.88732 A55 1.88952 -0.00010 0.00060 0.00494 0.00553 1.89504 A56 1.87664 -0.00104 0.00298 -0.00598 -0.00298 1.87366 A57 1.78426 0.00571 0.01089 0.02862 0.03963 1.82389 A58 1.92351 0.00175 -0.01791 -0.00209 -0.02042 1.90309 A59 1.99395 -0.00862 0.01371 -0.02333 -0.00987 1.98408 A60 1.87866 -0.00191 0.00288 -0.00682 -0.00380 1.87485 A61 1.91450 0.00138 -0.00258 0.01160 0.00925 1.92375 A62 1.95794 0.00224 -0.00601 -0.00414 -0.01061 1.94732 A63 1.98272 -0.00140 -0.00220 -0.00560 -0.00778 1.97494 A64 1.93485 -0.00048 0.00900 -0.00595 0.00303 1.93788 A65 1.88863 0.00111 -0.00542 0.00814 0.00272 1.89135 A66 1.90157 0.00028 -0.00007 -0.00194 -0.00200 1.89957 A67 1.86650 0.00057 0.00224 0.00330 0.00557 1.87207 A68 1.88602 0.00004 -0.00404 0.00291 -0.00117 1.88485 A69 1.90319 0.00020 0.00145 -0.00762 -0.00620 1.89699 A70 1.81690 0.00223 -0.00172 0.01273 0.01102 1.82792 A71 1.96936 -0.00434 -0.00019 -0.00316 -0.00337 1.96599 A72 1.87484 -0.00053 -0.00486 0.00764 0.00279 1.87764 A73 1.95909 0.00126 0.00390 -0.00847 -0.00461 1.95448 A74 1.93294 0.00138 0.00073 0.00089 0.00162 1.93456 A75 1.95199 -0.00163 -0.00147 0.00299 0.00151 1.95350 A76 1.91474 -0.00061 -0.00558 0.00472 -0.00081 1.91393 A77 1.95099 -0.00187 -0.00860 -0.00079 -0.00934 1.94165 A78 1.85580 0.00198 0.00471 0.00761 0.01230 1.86810 A79 1.87453 0.00237 0.01590 -0.00640 0.00948 1.88401 A80 1.91289 0.00001 -0.00442 -0.00817 -0.01247 1.90042 D1 -0.16916 -0.00058 -0.03925 -0.00227 -0.04167 -0.21083 D2 2.11347 0.00055 -0.02683 0.00855 -0.01851 2.09496 D3 -1.94014 0.00135 -0.02132 0.00331 -0.01797 -1.95811 D4 0.16499 0.00072 0.03952 0.00305 0.04267 0.20766 D5 -2.05513 -0.00001 0.01418 -0.00492 0.00922 -2.04592 D6 1.96820 -0.00032 0.01029 0.00507 0.01537 1.98358 D7 1.55151 -0.00085 0.00823 -0.01548 -0.00738 1.54412 D8 -2.62065 -0.00097 0.00619 -0.01938 -0.01333 -2.63398 D9 -0.54865 -0.00082 0.00675 -0.01412 -0.00750 -0.55615 D10 -2.80828 0.00106 0.03368 0.00132 0.03509 -2.77319 D11 -0.69726 0.00095 0.03164 -0.00259 0.02914 -0.66812 D12 1.37475 0.00110 0.03220 0.00267 0.03497 1.40972 D13 -0.61613 -0.00024 0.02246 -0.01100 0.01150 -0.60464 D14 1.49489 -0.00036 0.02042 -0.01491 0.00555 1.50044 D15 -2.71629 -0.00021 0.02099 -0.00965 0.01138 -2.70491 D16 1.96242 0.00054 0.00187 0.01137 0.01316 1.97557 D17 -1.31090 -0.00005 0.06408 -0.01868 0.04523 -1.26567 D18 0.42432 -0.00007 0.00561 0.00296 0.00873 0.43305 D19 -2.84899 -0.00066 0.06783 -0.02709 0.04080 -2.80819 D20 -1.98439 0.00019 0.00892 0.00729 0.01626 -1.96813 D21 1.02548 -0.00040 0.07113 -0.02276 0.04833 1.07381 D22 0.16734 0.00060 0.03956 0.00210 0.04161 0.20894 D23 -2.24967 0.00137 0.07989 0.00594 0.08572 -2.16395 D24 1.86889 0.00137 0.04061 0.01403 0.05448 1.92337 D25 -0.16790 -0.00065 -0.03991 -0.00232 -0.04218 -0.21007 D26 2.19727 -0.00099 -0.05924 -0.00804 -0.06720 2.13007 D27 -1.88285 -0.00167 -0.05793 -0.00386 -0.06214 -1.94499 D28 -2.64153 -0.00099 0.00647 -0.02952 -0.02315 -2.66468 D29 -0.59466 0.00075 0.02035 -0.00407 0.01619 -0.57847 D30 1.54958 -0.00096 0.00801 -0.03219 -0.02393 1.52565 D31 1.54828 -0.00086 0.03793 -0.02566 0.01221 1.56050 D32 -2.68803 0.00087 0.05181 -0.00022 0.05156 -2.63648 D33 -0.54379 -0.00083 0.03947 -0.02834 0.01143 -0.53236 D34 -0.56840 -0.00045 0.04775 -0.03603 0.01151 -0.55689 D35 1.47846 0.00128 0.06163 -0.01058 0.05085 1.52932 D36 -2.66048 -0.00042 0.04929 -0.03870 0.01073 -2.64975 D37 2.15646 0.00108 0.14190 -0.02448 0.11726 2.27372 D38 -0.46166 -0.00273 0.00648 -0.04398 -0.03813 -0.49979 D39 -2.61133 0.00234 0.15185 -0.01856 0.13368 -2.47764 D40 1.05374 -0.00147 0.01642 -0.03806 -0.02171 1.03203 D41 -0.18838 0.00127 0.12258 -0.01657 0.10648 -0.08190 D42 -2.80650 -0.00254 -0.01284 -0.03607 -0.04891 -2.85541 D43 -2.68888 0.00018 0.19397 -0.05148 0.14250 -2.54639 D44 -0.66778 0.00040 0.18651 -0.04907 0.13743 -0.53035 D45 1.43222 0.00053 0.18584 -0.04399 0.14191 1.57412 D46 0.58408 0.00022 0.13195 -0.02169 0.11023 0.69431 D47 2.60518 0.00044 0.12449 -0.01929 0.10516 2.71035 D48 -1.57801 0.00057 0.12382 -0.01420 0.10964 -1.46837 D49 -2.36097 -0.00060 0.03991 -0.00963 0.03029 -2.33068 D50 -0.36413 -0.00002 0.03413 0.00208 0.03620 -0.32793 D51 1.73273 0.00074 0.03383 0.00952 0.04334 1.77607 D52 0.65757 -0.00047 0.09797 -0.03659 0.06139 0.71896 D53 2.65441 0.00011 0.09219 -0.02488 0.06730 2.72171 D54 -1.53191 0.00088 0.09189 -0.01745 0.07443 -1.45748 D55 0.43628 0.00046 0.00892 0.02678 0.03602 0.47230 D56 2.44868 -0.00088 0.00812 0.01925 0.02764 2.47633 D57 -1.66259 0.00119 0.01433 0.02486 0.03945 -1.62314 D58 3.08906 0.00226 0.13217 0.03938 0.17130 -3.02283 D59 -1.18172 0.00092 0.13137 0.03185 0.16292 -1.01880 D60 0.99019 0.00299 0.13758 0.03745 0.17473 1.16492 D61 -0.29247 0.00010 -0.17484 0.08559 -0.08958 -0.38205 D62 1.70099 0.00149 -0.17365 0.09132 -0.08277 1.61822 D63 -2.35911 -0.00093 -0.18617 0.06508 -0.12115 -2.48026 D64 -2.91228 -0.00182 -0.30741 0.06950 -0.23769 3.13322 D65 -0.91881 -0.00043 -0.30622 0.07523 -0.23087 -1.14969 D66 1.30427 -0.00285 -0.31873 0.04899 -0.26925 1.03502 D67 1.10185 -0.00077 0.03036 -0.02498 0.00531 1.10716 D68 -3.09010 -0.00088 0.02709 -0.02637 0.00074 -3.08936 D69 -1.00662 -0.00101 0.02047 -0.02104 -0.00057 -1.00719 D70 -1.03093 0.00040 0.02159 -0.01788 0.00367 -1.02726 D71 1.06031 0.00029 0.01832 -0.01928 -0.00091 1.05940 D72 -3.13939 0.00015 0.01169 -0.01395 -0.00221 3.14158 D73 3.13619 0.00037 0.02974 -0.01603 0.01366 -3.13334 D74 -1.05576 0.00026 0.02647 -0.01742 0.00908 -1.04667 D75 1.02773 0.00012 0.01984 -0.01209 0.00778 1.03550 D76 1.05682 0.00002 -0.00763 -0.04334 -0.05101 1.00582 D77 3.14071 -0.00061 -0.01275 -0.04296 -0.05575 3.08497 D78 -1.06314 -0.00099 -0.00736 -0.05107 -0.05848 -1.12161 D79 -0.97027 -0.00099 -0.00761 -0.05064 -0.05820 -1.02847 D80 1.11362 -0.00162 -0.01274 -0.05026 -0.06294 1.05068 D81 -3.09023 -0.00200 -0.00735 -0.05837 -0.06567 3.12728 D82 -3.08096 0.00112 -0.00291 -0.03648 -0.03940 -3.12036 D83 -0.99708 0.00049 -0.00803 -0.03610 -0.04414 -1.04122 D84 1.08226 0.00011 -0.00264 -0.04421 -0.04687 1.03539 D85 -1.31402 0.00283 0.07040 0.03128 0.10162 -1.21240 D86 0.83407 0.00179 0.07565 0.02001 0.09558 0.92966 D87 2.89940 0.00223 0.07255 0.02507 0.09759 2.99699 D88 2.97815 -0.00009 0.04995 0.00186 0.05178 3.02994 D89 -1.15694 -0.00113 0.05519 -0.00941 0.04575 -1.11119 D90 0.90839 -0.00069 0.05210 -0.00435 0.04775 0.95614 D91 0.89126 -0.00005 0.05185 0.00530 0.05723 0.94848 D92 3.03935 -0.00110 0.05710 -0.00598 0.05119 3.09054 D93 -1.17851 -0.00065 0.05401 -0.00091 0.05320 -1.12531 D94 1.01793 -0.00095 -0.01160 0.06439 0.05280 1.07072 D95 3.07270 0.00012 -0.01022 0.07870 0.06851 3.14121 D96 -1.08477 -0.00154 -0.02492 0.07108 0.04612 -1.03864 D97 -1.14099 0.00115 -0.01646 0.08359 0.06712 -1.07386 D98 0.91379 0.00222 -0.01508 0.09789 0.08284 0.99663 D99 3.03951 0.00056 -0.02978 0.09027 0.06045 3.09996 D100 3.04679 0.00002 -0.01339 0.07896 0.06556 3.11236 D101 -1.18162 0.00109 -0.01202 0.09326 0.08128 -1.10034 D102 0.94410 -0.00057 -0.02672 0.08564 0.05889 1.00299 Item Value Threshold Converged? Maximum Force 0.009858 0.000450 NO RMS Force 0.001816 0.000300 NO Maximum Displacement 0.563999 0.001800 NO RMS Displacement 0.149533 0.001200 NO Predicted change in Energy=-4.117864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.239681 -2.499998 0.148855 2 12 0 -3.056095 -0.283086 -0.448328 3 17 0 -0.569303 -0.093462 -0.539477 4 17 0 -2.682114 -2.493792 0.728484 5 6 0 -4.379222 0.145155 -2.023276 6 1 0 -5.376303 0.457921 -1.673298 7 1 0 -4.014195 0.963265 -2.661143 8 1 0 -4.557606 -0.709095 -2.688090 9 6 0 0.760575 -3.902936 -1.046481 10 8 0 0.605486 -2.306133 2.039268 11 8 0 -3.444864 0.909322 1.231202 12 6 0 -0.036364 -2.705107 3.278808 13 1 0 0.263652 -2.009849 4.070695 14 1 0 -1.105769 -2.573210 3.098513 15 6 0 0.280108 -4.146548 3.648493 16 1 0 1.347089 -4.293126 3.840430 17 1 0 -0.263540 -4.424525 4.557770 18 1 0 -0.025414 -4.826447 2.848126 19 6 0 -4.471834 1.929381 1.080936 20 1 0 -5.129450 1.530782 0.306744 21 1 0 -5.044510 1.989807 2.011764 22 6 0 -3.936893 3.293007 0.664395 23 1 0 -3.384052 3.227870 -0.277686 24 1 0 -4.777936 3.979379 0.519355 25 1 0 -3.283041 3.733818 1.422383 26 6 0 -2.479513 1.062230 2.305505 27 1 0 -1.833325 0.187216 2.218799 28 1 0 -1.863870 1.944729 2.109075 29 6 0 -3.108574 1.116033 3.688628 30 1 0 -3.678392 2.033092 3.866811 31 1 0 -3.762926 0.255394 3.856115 32 1 0 -2.306405 1.081570 4.434358 33 6 0 1.984728 -1.847756 2.122210 34 1 0 2.527428 -2.492778 2.821155 35 1 0 2.396528 -2.022347 1.123503 36 6 0 2.092010 -0.375815 2.503351 37 1 0 1.657582 -0.175662 3.489538 38 1 0 3.146553 -0.083640 2.551966 39 1 0 1.582781 0.259002 1.776528 40 1 0 1.848426 -3.943226 -0.884598 41 1 0 0.393665 -4.926738 -0.881796 42 1 0 0.625786 -3.703297 -2.118735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.633664 0.000000 3 Cl 2.524652 2.495676 0.000000 4 Cl 2.510275 2.532187 3.439953 0.000000 5 C 5.371293 2.101076 4.095618 4.173297 0.000000 6 H 6.201162 2.726354 4.969590 4.662599 1.102034 7 H 5.842707 2.714387 4.181557 5.021480 1.099737 8 H 5.468095 2.729937 4.571882 4.286677 1.097060 9 C 2.097040 5.294154 4.066659 4.121685 6.615034 10 O 2.079796 4.867035 3.595270 3.544246 6.881889 11 O 4.802929 2.096138 3.522745 3.523592 3.471110 12 C 3.143248 5.373686 4.656609 3.680869 7.422702 13 H 3.984271 5.867197 5.061624 4.481307 7.958443 14 H 3.075053 4.650647 4.435303 2.847491 6.658658 15 C 3.902406 6.545268 5.889660 4.475802 8.502766 16 H 4.400099 7.339066 6.363436 5.399656 9.320517 17 H 4.810707 7.071838 6.695783 4.923480 9.007274 18 H 3.569921 6.379166 5.845752 4.122161 8.209935 19 C 6.196716 3.039404 4.684803 4.784536 3.581644 20 H 6.338924 2.856406 4.914184 4.729115 2.812792 21 H 6.834849 3.895111 5.556647 5.227848 4.486301 22 C 6.891593 3.847388 4.925256 5.921624 4.162716 23 H 6.548090 3.530367 4.361490 5.851711 3.679753 24 H 7.919303 4.697846 5.951618 6.807214 4.617924 25 H 7.052969 4.436956 5.085405 6.294898 5.094377 26 C 4.728367 3.118640 3.616414 3.895297 4.815420 27 H 3.747731 2.971517 3.047067 3.182654 4.947581 28 H 5.122113 3.595117 3.583986 4.719748 5.161568 29 C 5.816890 4.367458 5.078154 4.687767 5.931526 30 H 6.796825 4.936836 5.796899 5.597709 6.224837 31 H 5.809407 4.395201 5.444461 4.302122 5.912632 32 H 5.955208 5.124933 5.397894 5.163126 6.846494 33 C 3.044265 5.870754 4.084752 4.913171 7.852172 34 H 3.846834 6.837250 5.161425 5.614143 8.839063 35 H 2.850910 5.935215 3.909252 5.115750 7.778886 36 C 3.936063 5.934980 4.052297 5.516179 7.914456 37 H 4.490246 6.143051 4.604208 5.641817 8.181506 38 H 4.804197 6.893068 4.833705 6.565613 8.810362 39 H 3.685481 5.173298 3.181128 5.183204 7.070853 40 H 2.740643 6.135249 4.559079 5.022816 7.536249 41 H 2.711538 5.801056 4.940146 4.239415 7.057445 42 H 2.709046 5.295692 4.117427 4.528991 6.314254 6 7 8 9 10 6 H 0.000000 7 H 1.756857 0.000000 8 H 1.749855 1.758639 0.000000 9 C 7.554551 7.006102 6.417051 0.000000 10 O 7.563395 7.356920 7.180248 3.477884 0.000000 11 O 3.517149 3.934132 4.383870 6.784642 5.234258 12 C 7.939965 8.035117 7.747875 4.558292 1.451761 13 H 8.419764 8.512169 8.403432 5.478704 2.081185 14 H 7.084870 7.357936 6.991057 4.736284 2.030203 15 C 9.028708 9.184918 8.681696 4.725778 2.466293 16 H 9.908463 9.931941 9.504329 4.937423 2.782499 17 H 9.423631 9.757479 9.205754 5.720882 3.403768 18 H 8.774955 8.932143 8.254880 4.079046 2.721078 19 C 3.251009 3.891782 4.601572 8.119108 6.681105 20 H 2.265509 3.220904 3.783264 8.127048 7.114285 21 H 4.004552 4.894016 5.441486 8.819087 7.097768 22 C 3.946444 4.061142 5.257495 8.762128 7.339881 23 H 3.686382 3.347593 4.763084 8.283560 7.204852 24 H 4.191233 4.449248 5.684896 9.760012 8.414216 25 H 4.969555 4.988560 6.185465 8.986997 7.209868 26 C 4.958574 5.199291 5.691402 6.810789 4.575366 27 H 5.270141 5.401136 5.683541 5.841208 3.492395 28 H 5.371603 5.323734 6.108337 7.144258 4.916546 29 C 5.858835 6.415846 6.789206 7.910854 5.312801 30 H 6.004737 6.623554 7.159562 8.892766 6.365563 31 H 5.763541 6.560401 6.662460 7.860611 5.380090 32 H 6.864158 7.299087 7.681383 8.018183 5.068737 33 C 8.596906 8.171253 8.199858 3.970255 1.455781 34 H 9.559064 9.208293 9.150466 4.479835 2.083278 35 H 8.625005 8.020897 8.038212 3.304812 2.031500 36 C 8.597395 8.108691 8.442721 5.178282 2.480172 37 H 8.748247 8.443760 8.779305 5.939079 2.783720 38 H 9.528128 8.919015 9.338279 5.764437 3.414580 39 H 7.769795 7.177399 7.653390 5.095795 2.757546 40 H 8.496402 7.848572 7.399286 1.100568 3.574069 41 H 7.931807 7.568847 6.750282 1.099961 3.930020 42 H 7.317050 6.603062 6.013066 1.098978 4.386510 11 12 13 14 15 11 O 0.000000 12 C 5.373514 0.000000 13 H 5.507937 1.095664 0.000000 14 H 4.591976 1.092488 1.771391 0.000000 15 C 6.729081 1.521372 2.178074 2.167609 0.000000 16 H 7.538988 2.179717 2.537757 3.086271 1.093971 17 H 7.045339 2.154936 2.519093 2.503228 1.095266 18 H 6.870671 2.164645 3.084065 2.511362 1.093706 19 C 1.455255 6.781041 6.846972 5.972799 8.129589 20 H 2.019571 7.260541 7.469200 6.389580 8.524241 21 H 2.082209 6.980626 6.957947 6.125016 8.287659 22 C 2.499064 7.617523 7.574150 6.953610 9.057313 23 H 2.766967 7.684783 7.723203 7.088147 9.122664 24 H 3.421851 8.647511 8.596539 7.941869 10.070055 25 H 2.835580 7.446273 7.251365 6.879573 8.930384 26 C 1.452381 4.594467 4.480906 3.966416 6.045701 27 H 2.023325 3.566262 3.557236 2.987170 5.029129 28 H 2.083812 5.131182 4.900305 4.686734 6.638532 29 C 2.488928 4.920116 4.614003 4.239100 6.259356 30 H 2.874688 6.005052 5.650367 5.331668 7.342025 31 H 2.723776 4.794279 4.625008 3.954167 5.980495 32 H 3.403817 4.563694 4.036622 4.072275 5.885648 33 C 6.154335 2.481447 2.604797 3.321238 3.243411 34 H 7.054822 2.612960 2.630448 3.644656 2.910308 35 H 6.536676 3.321214 3.638029 4.058349 3.920081 36 C 5.824681 3.249140 2.910245 3.925373 4.337368 37 H 5.684384 3.051549 2.375927 3.679299 4.206024 38 H 6.795379 4.187046 3.785227 4.957713 5.091768 39 H 5.098776 3.696541 3.485827 4.122787 4.960855 40 H 7.486170 4.734904 5.550170 5.144841 4.801029 41 H 7.297853 4.736158 5.749114 4.861097 4.598381 42 H 7.004892 5.528860 6.427126 5.612046 5.794556 16 17 18 19 20 16 H 0.000000 17 H 1.768040 0.000000 18 H 1.775630 1.772322 0.000000 19 C 8.955125 8.376767 8.278576 0.000000 20 H 9.399490 8.787149 8.539565 1.091198 0.000000 21 H 9.147229 8.395444 8.506006 1.094555 1.767770 22 C 9.775330 9.392135 9.273289 1.522874 2.157671 23 H 9.793261 9.574883 9.269476 2.171451 2.503613 24 H 10.815721 10.359255 10.273861 2.147455 2.482820 25 H 9.576893 9.246977 9.269466 2.187649 3.083382 26 C 6.758603 6.331486 6.402621 2.494166 3.352127 27 H 5.728716 5.403996 5.366695 3.360298 4.040491 28 H 7.226249 7.008891 7.055136 2.803352 3.752834 29 C 7.009634 6.288673 6.747250 3.052879 3.961451 30 H 8.079430 7.337537 7.838063 2.898517 3.877107 31 H 6.841164 5.885547 6.388281 3.317590 4.011488 32 H 6.525958 5.874148 6.528684 4.080846 5.020814 33 C 3.055928 4.198380 3.666091 7.552364 8.082201 34 H 2.381884 3.812739 3.458864 8.460114 9.007724 35 H 3.693162 4.963930 4.086943 7.924163 8.362546 36 C 4.205711 5.114812 4.940696 7.100792 7.785222 37 H 4.144037 4.783792 4.987352 6.913921 7.688039 38 H 4.755837 5.873267 5.713432 8.015985 8.725802 39 H 5.003710 5.751489 5.440258 6.319207 6.987971 40 H 4.764416 5.857595 4.269026 8.848532 8.948453 41 H 4.859002 5.502092 3.754731 8.633178 8.580035 42 H 6.031569 6.773978 5.133735 8.243221 8.148698 21 22 23 24 25 21 H 0.000000 22 C 2.177281 0.000000 23 H 3.087313 1.094254 0.000000 24 H 2.501348 1.095216 1.772838 0.000000 25 H 2.547884 1.093793 1.776632 1.763653 0.000000 26 C 2.743336 3.129467 3.490138 4.121024 2.926250 27 H 3.688347 4.060432 4.228802 5.093068 3.913354 28 H 3.182447 2.863980 3.107094 3.893430 2.384624 29 C 2.706142 3.817239 4.501932 4.585827 3.466858 30 H 2.304202 3.451040 4.323307 4.025232 3.003997 31 H 2.837653 4.409585 5.105631 5.102184 4.272326 32 H 3.767104 4.664930 5.288789 5.461960 4.130403 33 C 8.009324 7.976106 7.768223 9.069635 7.706693 34 H 8.836455 8.939484 8.790577 10.027735 8.630679 35 H 8.500320 8.281062 7.933676 9.373295 8.091988 36 C 7.534437 7.293126 7.120953 8.372581 6.851916 37 H 7.196604 7.163187 7.155004 8.215975 6.630756 38 H 8.466671 8.070928 7.849958 9.134395 7.562316 39 H 6.853613 6.396001 6.140310 7.475321 5.989657 40 H 9.544756 9.393208 8.897853 10.423408 9.517937 41 H 9.262021 9.418527 9.007427 10.393633 9.686725 42 H 9.034640 8.804097 8.216407 9.756190 9.117518 26 27 28 29 30 26 C 0.000000 27 H 1.091204 0.000000 28 H 1.093803 1.761199 0.000000 29 C 1.520409 2.156237 2.175089 0.000000 30 H 2.194894 3.086660 2.527832 1.094275 0.000000 31 H 2.168531 2.531563 3.084220 1.094042 1.779739 32 H 2.135967 2.435647 2.519488 1.095799 1.763477 33 C 5.332078 4.327582 5.403223 6.097494 7.083469 34 H 6.162259 5.153773 6.283473 6.748374 7.751716 35 H 5.889611 4.896274 5.904239 6.836332 7.802370 36 C 4.796450 3.975705 4.603191 5.538643 6.399953 37 H 4.477707 3.732679 4.336169 4.942100 5.787361 38 H 5.746858 4.998355 5.423539 6.469763 7.265621 39 H 4.174593 3.445365 3.851191 5.138039 5.932674 40 H 7.345911 6.344046 7.577020 8.431035 9.425390 41 H 7.367617 6.381669 7.826802 8.346828 9.357892 42 H 7.206041 6.324359 7.481508 8.420027 9.341245 31 32 33 34 35 31 H 0.000000 32 H 1.771549 0.000000 33 C 6.361225 5.686897 0.000000 34 H 6.942057 6.224495 1.095035 0.000000 35 H 7.112956 6.535567 1.094293 1.766483 0.000000 36 C 6.042240 5.019842 1.524266 2.184519 2.169742 37 H 5.449963 4.264565 2.184607 2.563669 3.091021 38 H 7.039649 5.885225 2.155605 2.501944 2.522227 39 H 5.735964 4.781888 2.172438 3.091262 2.508621 40 H 8.461089 8.414422 3.667489 4.037010 2.832430 41 H 8.159629 8.464729 4.586466 4.918226 4.058099 42 H 8.404216 8.627614 4.824456 5.429928 4.058722 36 37 38 39 40 36 C 0.000000 37 H 1.096062 0.000000 38 H 1.095350 1.761972 0.000000 39 H 1.091136 1.768878 1.778789 0.000000 40 H 4.925846 5.776160 5.328369 4.981052 0.000000 41 H 5.920684 6.578660 6.544059 5.947485 1.756027 42 H 5.880955 6.705337 6.424300 5.638150 1.753712 41 42 41 H 0.000000 42 H 1.755193 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.794164 -1.310708 -0.104103 2 12 0 -1.827468 -1.293775 0.190867 3 17 0 -0.173648 -1.000217 -1.654967 4 17 0 0.140265 -1.076873 1.769775 5 6 0 -3.381296 -2.707358 0.234674 6 1 0 -4.239127 -2.383572 0.846038 7 1 0 -3.785973 -2.910447 -0.767530 8 1 0 -3.077619 -3.677242 0.647769 9 6 0 3.206991 -2.841668 -0.344220 10 8 0 2.653827 0.583096 -0.097895 11 8 0 -2.562441 0.664492 0.327995 12 6 0 2.701099 1.467900 1.052104 13 1 0 2.615880 2.503259 0.703895 14 1 0 1.804900 1.229099 1.629452 15 6 0 3.957302 1.257640 1.884160 16 1 0 4.863785 1.500760 1.322061 17 1 0 3.929628 1.903878 2.768026 18 1 0 4.026689 0.220150 2.223265 19 6 0 -4.009627 0.817530 0.327062 20 1 0 -4.375636 -0.124763 0.737955 21 1 0 -4.277887 1.616787 1.025113 22 6 0 -4.608284 1.056335 -1.052694 23 1 0 -4.353489 0.242583 -1.738463 24 1 0 -5.699257 1.101427 -0.967588 25 1 0 -4.276158 2.000574 -1.493701 26 6 0 -1.751583 1.816424 -0.025520 27 1 0 -0.722861 1.461445 0.054769 28 1 0 -1.929673 2.069715 -1.074583 29 6 0 -1.966006 3.016195 0.883444 30 1 0 -2.949102 3.480307 0.758701 31 1 0 -1.836132 2.740856 1.934277 32 1 0 -1.214658 3.774799 0.636927 33 6 0 3.364008 1.009890 -1.294886 34 1 0 4.322454 1.447701 -0.996887 35 1 0 3.577984 0.083521 -1.836673 36 6 0 2.543668 1.964106 -2.155061 37 1 0 2.293926 2.886748 -1.618670 38 1 0 3.122276 2.253413 -3.038976 39 1 0 1.610607 1.500923 -2.479773 40 1 0 4.052239 -2.580255 -0.998794 41 1 0 3.652027 -3.150982 0.612954 42 1 0 2.763614 -3.749035 -0.777643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4248327 0.2103908 0.1841631 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 949.6805779549 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8519 LenP2D= 23111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.55D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.018543 -0.000394 -0.010933 Ang= 2.47 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.000476076 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8519 LenP2D= 23111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.001168067 0.000050212 -0.002618443 2 12 -0.000352228 -0.001617141 0.000735938 3 17 0.001762740 0.000242286 0.000483917 4 17 0.000479464 0.000807921 0.000614968 5 6 -0.001332666 0.001525547 0.002004726 6 1 0.000199215 -0.000686092 -0.001059093 7 1 0.000099467 -0.000560747 -0.000209108 8 1 0.000701546 -0.000445937 -0.000289175 9 6 0.000557378 -0.000499048 -0.000176208 10 8 -0.000009127 0.002363110 0.000068120 11 8 0.000636132 0.000121998 -0.001925978 12 6 0.000869647 0.000578936 0.000516389 13 1 0.000643707 0.000284987 -0.000292436 14 1 0.000062205 -0.000315513 -0.000327049 15 6 0.000522268 -0.000196074 -0.000384198 16 1 0.000249509 -0.000270600 -0.000214904 17 1 -0.000076776 0.000534768 -0.000098534 18 1 0.000024674 0.000007609 0.000162450 19 6 0.000366595 0.000385651 0.001298355 20 1 0.000257540 -0.000538981 0.000311559 21 1 0.000665569 -0.000209151 0.000551320 22 6 0.001587548 -0.000694932 0.000593339 23 1 -0.000206780 -0.000094352 0.000299434 24 1 -0.000084244 -0.000618537 -0.000151531 25 1 0.000369163 0.000042664 0.000214133 26 6 -0.002438979 0.001609128 -0.000793995 27 1 -0.000912982 0.000080342 -0.000965510 28 1 0.000303570 0.001227656 -0.000120507 29 6 0.000032154 -0.000566144 0.001093532 30 1 0.000069476 -0.000377364 -0.000538096 31 1 -0.000101185 0.000061470 -0.000388732 32 1 -0.000510559 0.000316350 0.000102712 33 6 -0.001589424 0.000105884 -0.000064056 34 1 -0.000434385 -0.000065104 0.000297705 35 1 0.000385840 -0.000420070 0.000643664 36 6 -0.001572040 -0.000761269 0.003423390 37 1 0.000252841 -0.001174099 -0.000093375 38 1 -0.000101903 -0.000459170 -0.001101952 39 1 -0.000001029 -0.000271750 -0.002042575 40 1 -0.000193635 0.000253208 0.000101092 41 1 0.000020766 0.000255912 0.000102176 42 1 -0.000033006 -0.000013563 0.000236536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003423390 RMS 0.000838329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005863227 RMS 0.000945616 Search for a local minimum. Step number 16 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -3.32D-03 DEPred=-4.12D-03 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-01 DXNew= 5.0454D+00 2.3901D+00 Trust test= 8.06D-01 RLast= 7.97D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00239 0.00257 0.00265 0.00395 Eigenvalues --- 0.00769 0.00781 0.00914 0.01012 0.01335 Eigenvalues --- 0.01383 0.01553 0.01686 0.01821 0.01848 Eigenvalues --- 0.03210 0.04015 0.04266 0.04360 0.04520 Eigenvalues --- 0.04701 0.04892 0.05135 0.05225 0.05275 Eigenvalues --- 0.05330 0.05337 0.05351 0.05388 0.05403 Eigenvalues --- 0.05430 0.05505 0.05575 0.05588 0.05625 Eigenvalues --- 0.05705 0.05726 0.05770 0.06024 0.09248 Eigenvalues --- 0.09700 0.09917 0.09987 0.11069 0.11111 Eigenvalues --- 0.11237 0.11341 0.12280 0.12494 0.12965 Eigenvalues --- 0.13062 0.13113 0.13203 0.13536 0.14077 Eigenvalues --- 0.14304 0.14718 0.15444 0.15546 0.15702 Eigenvalues --- 0.15951 0.15972 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16023 Eigenvalues --- 0.16034 0.16074 0.16100 0.16154 0.16407 Eigenvalues --- 0.16689 0.17344 0.19352 0.22189 0.22619 Eigenvalues --- 0.23334 0.24245 0.24619 0.26329 0.28440 Eigenvalues --- 0.28572 0.28704 0.28875 0.31805 0.36074 Eigenvalues --- 0.37033 0.37153 0.37208 0.37213 0.37226 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 0.37237 0.37240 0.37251 0.37273 Eigenvalues --- 0.37321 0.37371 0.37459 0.37645 0.38732 Eigenvalues --- 0.39780 0.41481 0.41650 0.52048 0.59931 RFO step: Lambda=-9.80711035D-04 EMin= 2.27369352D-03 Quartic linear search produced a step of 0.02556. Iteration 1 RMS(Cart)= 0.04242704 RMS(Int)= 0.00040295 Iteration 2 RMS(Cart)= 0.00065879 RMS(Int)= 0.00004864 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77090 -0.00020 0.00016 -0.00007 0.00012 4.77102 R2 4.74373 -0.00058 0.00002 -0.00244 -0.00239 4.74134 R3 3.96283 0.00002 -0.00006 -0.00059 -0.00065 3.96218 R4 3.93025 0.00016 0.00070 0.00540 0.00610 3.93635 R5 4.71614 0.00106 0.00091 0.01360 0.01448 4.73063 R6 4.78514 -0.00108 -0.00016 -0.00485 -0.00504 4.78010 R7 3.97046 -0.00016 -0.00013 -0.00196 -0.00209 3.96837 R8 3.96113 0.00005 0.00008 0.00134 0.00143 3.96255 R9 2.08254 -0.00071 -0.00010 -0.00234 -0.00245 2.08009 R10 2.07820 -0.00027 -0.00002 -0.00074 -0.00076 2.07744 R11 2.07314 0.00042 0.00009 0.00159 0.00169 2.07483 R12 2.07977 -0.00019 0.00001 -0.00028 -0.00027 2.07950 R13 2.07863 -0.00022 -0.00001 -0.00044 -0.00046 2.07817 R14 2.07677 -0.00023 -0.00002 -0.00056 -0.00058 2.07618 R15 2.74343 -0.00173 -0.00006 -0.00240 -0.00247 2.74096 R16 2.75103 -0.00378 -0.00036 -0.00757 -0.00794 2.74309 R17 2.75003 -0.00362 0.00024 -0.00609 -0.00585 2.74418 R18 2.74460 -0.00331 0.00014 -0.00572 -0.00558 2.73903 R19 2.07050 0.00015 0.00002 0.00020 0.00021 2.07072 R20 2.06450 -0.00005 -0.00003 -0.00052 -0.00056 2.06395 R21 2.87498 -0.00007 0.00002 0.00063 0.00065 2.87562 R22 2.06731 0.00025 0.00001 0.00034 0.00035 2.06766 R23 2.06975 -0.00018 -0.00002 -0.00042 -0.00044 2.06932 R24 2.06680 -0.00014 0.00001 -0.00028 -0.00027 2.06653 R25 2.06207 -0.00018 0.00004 -0.00012 -0.00008 2.06199 R26 2.06841 0.00011 0.00001 -0.00115 -0.00114 2.06727 R27 2.87781 -0.00091 0.00009 -0.00252 -0.00243 2.87538 R28 2.06784 -0.00035 -0.00002 -0.00062 -0.00063 2.06721 R29 2.06966 -0.00030 -0.00001 -0.00067 -0.00068 2.06898 R30 2.06697 0.00038 -0.00008 0.00068 0.00061 2.06758 R31 2.06208 -0.00053 0.00007 -0.00090 -0.00083 2.06124 R32 2.06699 0.00118 -0.00014 0.00268 0.00254 2.06953 R33 2.87316 0.00043 0.00006 0.00228 0.00234 2.87549 R34 2.06788 -0.00044 0.00002 -0.00097 -0.00095 2.06693 R35 2.06744 -0.00005 -0.00004 -0.00046 -0.00050 2.06694 R36 2.07076 -0.00031 -0.00002 -0.00061 -0.00063 2.07013 R37 2.06932 0.00001 -0.00006 0.00002 -0.00004 2.06927 R38 2.06791 -0.00037 -0.00006 -0.00102 -0.00108 2.06683 R39 2.88045 -0.00261 0.00008 -0.00456 -0.00448 2.87597 R40 2.07126 -0.00040 -0.00004 -0.00144 -0.00148 2.06978 R41 2.06991 -0.00027 -0.00005 -0.00055 -0.00060 2.06931 R42 2.06195 0.00121 0.00011 0.00278 0.00289 2.06484 A1 1.50431 0.00047 0.00041 0.00543 0.00569 1.51000 A2 2.14668 -0.00007 0.00034 0.00480 0.00515 2.15183 A3 1.78444 -0.00054 -0.00078 -0.00812 -0.00891 1.77553 A4 2.21101 0.00044 0.00009 0.00531 0.00534 2.21635 A5 1.75715 -0.00121 -0.00070 -0.01613 -0.01679 1.74037 A6 1.96778 0.00056 0.00036 0.00406 0.00443 1.97220 A7 1.50690 0.00032 0.00030 0.00326 0.00341 1.51030 A8 2.19522 -0.00003 -0.00022 -0.00028 -0.00044 2.19478 A9 1.74249 0.00002 0.00048 0.00645 0.00694 1.74943 A10 2.23867 -0.00054 -0.00090 -0.00460 -0.00545 2.23322 A11 1.72304 0.00014 0.00030 -0.00271 -0.00241 1.72063 A12 1.94751 0.00019 0.00033 -0.00029 -0.00002 1.94749 A13 1.61853 -0.00078 -0.00070 -0.01246 -0.01342 1.60511 A14 1.60935 -0.00022 -0.00042 -0.00780 -0.00854 1.60081 A15 1.97095 0.00157 0.00097 0.01565 0.01660 1.98755 A16 1.95776 0.00005 -0.00001 0.00082 0.00068 1.95844 A17 1.98006 -0.00120 -0.00106 -0.01598 -0.01705 1.96302 A18 1.84770 -0.00025 0.00027 0.00537 0.00551 1.85322 A19 1.84038 -0.00020 0.00004 -0.00068 -0.00054 1.83983 A20 1.85641 0.00001 -0.00016 -0.00499 -0.00527 1.85114 A21 1.99558 -0.00034 -0.00017 -0.00164 -0.00181 1.99376 A22 1.95869 -0.00012 -0.00004 -0.00082 -0.00086 1.95783 A23 1.95640 0.00003 0.00016 0.00080 0.00096 1.95736 A24 1.84795 0.00023 0.00000 0.00051 0.00051 1.84846 A25 1.84564 0.00016 0.00001 0.00025 0.00026 1.84590 A26 1.84860 0.00010 0.00005 0.00113 0.00119 1.84979 A27 2.17826 0.00250 0.00032 0.01000 0.01025 2.18851 A28 2.05572 0.00173 -0.00005 0.00159 0.00148 2.05720 A29 2.04515 -0.00425 -0.00019 -0.01327 -0.01350 2.03164 A30 2.03408 0.00328 0.00032 0.00994 0.01013 2.04421 A31 2.12856 0.00261 -0.00002 0.00409 0.00392 2.13247 A32 2.06194 -0.00586 0.00119 -0.00895 -0.00792 2.05402 A33 1.89826 -0.00040 -0.00007 -0.00327 -0.00334 1.89492 A34 1.83246 0.00030 0.00006 0.00001 0.00007 1.83254 A35 1.95615 -0.00048 0.00028 0.00033 0.00060 1.95675 A36 1.88673 0.00020 -0.00011 0.00267 0.00255 1.88928 A37 1.94833 0.00030 -0.00010 -0.00024 -0.00034 1.94799 A38 1.93704 0.00009 -0.00006 0.00055 0.00049 1.93753 A39 1.95246 0.00037 -0.00003 0.00144 0.00141 1.95387 A40 1.91659 -0.00082 -0.00015 -0.00384 -0.00399 1.91260 A41 1.93163 0.00019 0.00016 0.00173 0.00189 1.93353 A42 1.88016 0.00026 0.00000 0.00083 0.00084 1.88100 A43 1.89395 -0.00023 0.00004 -0.00051 -0.00047 1.89347 A44 1.88714 0.00024 -0.00003 0.00033 0.00030 1.88744 A45 1.81574 0.00059 0.00007 0.00231 0.00242 1.81817 A46 1.89664 0.00061 -0.00006 -0.00051 -0.00062 1.89602 A47 1.99106 -0.00303 0.00051 -0.01534 -0.01485 1.97621 A48 1.88411 -0.00026 -0.00019 0.00466 0.00444 1.88855 A49 1.92274 0.00132 -0.00033 0.00904 0.00871 1.93144 A50 1.94654 0.00085 -0.00001 0.00086 0.00077 1.94731 A51 1.93869 -0.00013 -0.00010 -0.00123 -0.00134 1.93736 A52 1.90460 -0.00065 -0.00007 -0.00470 -0.00477 1.89983 A53 1.96200 0.00014 0.00011 0.00111 0.00122 1.96322 A54 1.88732 0.00022 -0.00002 0.00007 0.00004 1.88736 A55 1.89504 0.00003 0.00014 0.00156 0.00170 1.89675 A56 1.87366 0.00041 -0.00008 0.00333 0.00326 1.87692 A57 1.82389 -0.00033 0.00101 -0.00602 -0.00500 1.81889 A58 1.90309 0.00057 -0.00052 -0.00049 -0.00102 1.90207 A59 1.98408 -0.00156 -0.00025 0.00044 0.00018 1.98425 A60 1.87485 0.00001 -0.00010 0.00241 0.00231 1.87716 A61 1.92375 0.00082 0.00024 0.00129 0.00152 1.92527 A62 1.94732 0.00050 -0.00027 0.00202 0.00173 1.94905 A63 1.97494 -0.00069 -0.00020 -0.00551 -0.00571 1.96923 A64 1.93788 -0.00045 0.00008 -0.00322 -0.00316 1.93472 A65 1.89135 0.00090 0.00007 0.00811 0.00819 1.89954 A66 1.89957 0.00027 -0.00005 -0.00048 -0.00056 1.89901 A67 1.87207 -0.00005 0.00014 -0.00004 0.00011 1.87218 A68 1.88485 0.00007 -0.00003 0.00161 0.00158 1.88642 A69 1.89699 0.00050 -0.00016 0.00113 0.00096 1.89795 A70 1.82792 0.00103 0.00028 0.00551 0.00579 1.83371 A71 1.96599 -0.00249 -0.00009 -0.00527 -0.00536 1.96063 A72 1.87764 -0.00045 0.00007 -0.00070 -0.00063 1.87701 A73 1.95448 0.00070 -0.00012 -0.00130 -0.00143 1.95305 A74 1.93456 0.00081 0.00004 0.00122 0.00127 1.93583 A75 1.95350 -0.00079 0.00004 -0.00090 -0.00085 1.95264 A76 1.91393 -0.00062 -0.00002 -0.00344 -0.00349 1.91044 A77 1.94165 -0.00155 -0.00024 -0.00853 -0.00879 1.93286 A78 1.86810 0.00102 0.00031 0.00687 0.00719 1.87529 A79 1.88401 0.00164 0.00024 0.00968 0.00992 1.89394 A80 1.90042 0.00045 -0.00032 -0.00304 -0.00342 1.89700 D1 -0.21083 -0.00046 -0.00107 -0.02709 -0.02811 -0.23894 D2 2.09496 0.00046 -0.00047 -0.01341 -0.01382 2.08114 D3 -1.95811 0.00067 -0.00046 -0.01194 -0.01236 -1.97046 D4 0.20766 0.00055 0.00109 0.02755 0.02872 0.23639 D5 -2.04592 -0.00002 0.00024 0.01338 0.01363 -2.03228 D6 1.98358 0.00012 0.00039 0.02072 0.02112 2.00469 D7 1.54412 -0.00050 -0.00019 -0.01247 -0.01265 1.53147 D8 -2.63398 -0.00054 -0.00034 -0.01364 -0.01398 -2.64796 D9 -0.55615 -0.00048 -0.00019 -0.01220 -0.01239 -0.56853 D10 -2.77319 0.00063 0.00090 0.00682 0.00772 -2.76548 D11 -0.66812 0.00058 0.00074 0.00565 0.00639 -0.66173 D12 1.40972 0.00064 0.00089 0.00709 0.00798 1.41770 D13 -0.60464 -0.00021 0.00029 -0.00891 -0.00862 -0.61325 D14 1.50044 -0.00025 0.00014 -0.01008 -0.00994 1.49050 D15 -2.70491 -0.00019 0.00029 -0.00864 -0.00835 -2.71326 D16 1.97557 0.00021 0.00034 0.00556 0.00596 1.98154 D17 -1.26567 -0.00022 0.00116 -0.01583 -0.01473 -1.28040 D18 0.43305 0.00008 0.00022 0.00481 0.00510 0.43815 D19 -2.80819 -0.00035 0.00104 -0.01658 -0.01560 -2.82379 D20 -1.96813 0.00009 0.00042 0.00820 0.00868 -1.95945 D21 1.07381 -0.00034 0.00124 -0.01318 -0.01201 1.06180 D22 0.20894 0.00047 0.00106 0.02698 0.02802 0.23696 D23 -2.16395 0.00094 0.00219 0.03042 0.03260 -2.13135 D24 1.92337 0.00067 0.00139 0.02451 0.02589 1.94926 D25 -0.21007 -0.00050 -0.00108 -0.02730 -0.02836 -0.23844 D26 2.13007 -0.00058 -0.00172 -0.02744 -0.02915 2.10092 D27 -1.94499 -0.00056 -0.00159 -0.03441 -0.03597 -1.98096 D28 -2.66468 -0.00052 -0.00059 -0.02577 -0.02645 -2.69113 D29 -0.57847 0.00030 0.00041 -0.00714 -0.00675 -0.58522 D30 1.52565 -0.00053 -0.00061 -0.02473 -0.02532 1.50033 D31 1.56050 -0.00038 0.00031 -0.02550 -0.02521 1.53528 D32 -2.63648 0.00044 0.00132 -0.00687 -0.00551 -2.64199 D33 -0.53236 -0.00039 0.00029 -0.02446 -0.02408 -0.55644 D34 -0.55689 -0.00031 0.00029 -0.01653 -0.01629 -0.57319 D35 1.52932 0.00051 0.00130 0.00211 0.00340 1.53272 D36 -2.64975 -0.00032 0.00027 -0.01549 -0.01516 -2.66492 D37 2.27372 -0.00086 0.00300 -0.00853 -0.00542 2.26830 D38 -0.49979 0.00028 -0.00097 -0.02202 -0.02294 -0.52274 D39 -2.47764 -0.00051 0.00342 -0.00470 -0.00132 -2.47897 D40 1.03203 0.00064 -0.00055 -0.01819 -0.01885 1.01318 D41 -0.08190 -0.00096 0.00272 -0.01272 -0.00997 -0.09187 D42 -2.85541 0.00019 -0.00125 -0.02620 -0.02750 -2.88291 D43 -2.54639 -0.00009 0.00364 -0.00544 -0.00179 -2.54818 D44 -0.53035 0.00011 0.00351 -0.00386 -0.00035 -0.53069 D45 1.57412 0.00014 0.00363 -0.00301 0.00063 1.57475 D46 0.69431 0.00002 0.00282 0.01507 0.01788 0.71219 D47 2.71035 0.00023 0.00269 0.01664 0.01932 2.72967 D48 -1.46837 0.00026 0.00280 0.01750 0.02029 -1.44807 D49 -2.33068 -0.00035 0.00077 -0.00118 -0.00047 -2.33115 D50 -0.32793 -0.00013 0.00093 0.00125 0.00211 -0.32581 D51 1.77607 0.00013 0.00111 0.00335 0.00439 1.78046 D52 0.71896 -0.00038 0.00157 -0.01963 -0.01800 0.70096 D53 2.72171 -0.00017 0.00172 -0.01721 -0.01542 2.70630 D54 -1.45748 0.00010 0.00190 -0.01511 -0.01314 -1.47062 D55 0.47230 -0.00030 0.00092 -0.00234 -0.00143 0.47087 D56 2.47633 -0.00005 0.00071 0.00388 0.00456 2.48089 D57 -1.62314 -0.00065 0.00101 -0.00654 -0.00554 -1.62867 D58 -3.02283 0.00036 0.00438 0.01327 0.01767 -3.00516 D59 -1.01880 0.00061 0.00416 0.01950 0.02365 -0.99515 D60 1.16492 0.00001 0.00447 0.00907 0.01356 1.17848 D61 -0.38205 0.00065 -0.00229 0.02973 0.02742 -0.35464 D62 1.61822 0.00075 -0.00212 0.02928 0.02713 1.64535 D63 -2.48026 0.00072 -0.00310 0.03186 0.02874 -2.45152 D64 3.13322 -0.00006 -0.00607 0.01220 0.00615 3.13938 D65 -1.14969 0.00005 -0.00590 0.01174 0.00587 -1.14382 D66 1.03502 0.00001 -0.00688 0.01433 0.00748 1.04249 D67 1.10716 -0.00032 0.00014 -0.01333 -0.01320 1.09396 D68 -3.08936 -0.00030 0.00002 -0.01392 -0.01390 -3.10326 D69 -1.00719 -0.00041 -0.00001 -0.01487 -0.01489 -1.02207 D70 -1.02726 0.00033 0.00009 -0.00914 -0.00904 -1.03631 D71 1.05940 0.00034 -0.00002 -0.00973 -0.00975 1.04965 D72 3.14158 0.00024 -0.00006 -0.01068 -0.01073 3.13085 D73 -3.13334 -0.00019 0.00035 -0.01275 -0.01240 3.13745 D74 -1.04667 -0.00018 0.00023 -0.01334 -0.01310 -1.05978 D75 1.03550 -0.00029 0.00020 -0.01429 -0.01409 1.02141 D76 1.00582 0.00025 -0.00130 -0.00122 -0.00255 1.00327 D77 3.08497 0.00002 -0.00142 -0.00487 -0.00631 3.07865 D78 -1.12161 0.00020 -0.00149 -0.00314 -0.00465 -1.12626 D79 -1.02847 0.00052 -0.00149 -0.00059 -0.00206 -1.03053 D80 1.05068 0.00030 -0.00161 -0.00424 -0.00583 1.04485 D81 3.12728 0.00047 -0.00168 -0.00251 -0.00416 3.12312 D82 -3.12036 -0.00059 -0.00101 -0.01303 -0.01404 -3.13441 D83 -1.04122 -0.00081 -0.00113 -0.01668 -0.01781 -1.05902 D84 1.03539 -0.00063 -0.00120 -0.01495 -0.01614 1.01925 D85 -1.21240 0.00000 0.00260 0.03060 0.03318 -1.17921 D86 0.92966 -0.00048 0.00244 0.02351 0.02596 0.95561 D87 2.99699 -0.00011 0.00249 0.02859 0.03109 3.02808 D88 3.02994 0.00085 0.00132 0.03704 0.03836 3.06830 D89 -1.11119 0.00036 0.00117 0.02996 0.03113 -1.08006 D90 0.95614 0.00073 0.00122 0.03504 0.03627 0.99241 D91 0.94848 -0.00003 0.00146 0.03188 0.03333 0.98181 D92 3.09054 -0.00052 0.00131 0.02479 0.02610 3.11664 D93 -1.12531 -0.00014 0.00136 0.02987 0.03123 -1.09408 D94 1.07072 -0.00021 0.00135 0.02669 0.02804 1.09877 D95 3.14121 0.00016 0.00175 0.03245 0.03419 -3.10778 D96 -1.03864 -0.00068 0.00118 0.02089 0.02209 -1.01655 D97 -1.07386 0.00048 0.00172 0.03014 0.03185 -1.04202 D98 0.99663 0.00085 0.00212 0.03590 0.03800 1.03462 D99 3.09996 0.00001 0.00154 0.02434 0.02590 3.12585 D100 3.11236 0.00002 0.00168 0.03106 0.03274 -3.13809 D101 -1.10034 0.00040 0.00208 0.03683 0.03889 -1.06145 D102 1.00299 -0.00044 0.00151 0.02526 0.02678 1.02978 Item Value Threshold Converged? Maximum Force 0.005863 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.226892 0.001800 NO RMS Displacement 0.042449 0.001200 NO Predicted change in Energy=-5.087762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.242227 -2.485997 0.146145 2 12 0 -3.041071 -0.270560 -0.430753 3 17 0 -0.547286 -0.067795 -0.512205 4 17 0 -2.669962 -2.460786 0.779070 5 6 0 -4.356414 0.120077 -2.020454 6 1 0 -5.368992 0.409392 -1.700129 7 1 0 -3.996155 0.932202 -2.667914 8 1 0 -4.494897 -0.751008 -2.674316 9 6 0 0.731261 -3.894274 -1.064315 10 8 0 0.615572 -2.305496 2.035747 11 8 0 -3.459080 0.938042 1.231027 12 6 0 -0.007618 -2.705514 3.282920 13 1 0 0.308964 -2.011490 4.069580 14 1 0 -1.079101 -2.571229 3.119274 15 6 0 0.312275 -4.148174 3.646256 16 1 0 1.383330 -4.300908 3.809644 17 1 0 -0.208716 -4.417988 4.570847 18 1 0 -0.018829 -4.829513 2.857569 19 6 0 -4.485025 1.953091 1.070158 20 1 0 -5.136985 1.553035 0.292002 21 1 0 -5.060653 2.018419 1.998120 22 6 0 -3.928890 3.308764 0.660164 23 1 0 -3.361425 3.234091 -0.272072 24 1 0 -4.763166 3.998744 0.497005 25 1 0 -3.284487 3.746403 1.428476 26 6 0 -2.523623 1.093797 2.327160 27 1 0 -1.866647 0.227078 2.243816 28 1 0 -1.915282 1.987438 2.152012 29 6 0 -3.186182 1.124579 3.696640 30 1 0 -3.798458 2.017529 3.851853 31 1 0 -3.809924 0.238812 3.847363 32 1 0 -2.406925 1.126755 4.466576 33 6 0 2.000512 -1.877856 2.114196 34 1 0 2.531764 -2.532162 2.813272 35 1 0 2.410814 -2.058775 1.116627 36 6 0 2.132054 -0.411016 2.497920 37 1 0 1.728763 -0.212684 3.496748 38 1 0 3.190472 -0.130469 2.509558 39 1 0 1.609039 0.225267 1.779923 40 1 0 1.820678 -3.940954 -0.916257 41 1 0 0.359890 -4.915297 -0.894083 42 1 0 0.583835 -3.693168 -2.134312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.615868 0.000000 3 Cl 2.524715 2.503341 0.000000 4 Cl 2.509009 2.529522 3.449572 0.000000 5 C 5.330319 2.099969 4.101167 4.164409 0.000000 6 H 6.170553 2.737309 4.988760 4.655009 1.100739 7 H 5.804738 2.713615 4.188290 5.015261 1.099335 8 H 5.389842 2.716250 4.552488 4.263755 1.097954 9 C 2.096696 5.269079 4.072032 4.125684 6.550851 10 O 2.083026 4.857534 3.584913 3.521092 6.859797 11 O 4.821738 2.096894 3.539648 3.518380 3.470792 12 C 3.153186 5.377937 4.653147 3.662954 7.417665 13 H 3.990277 5.874230 5.050135 4.461314 7.962276 14 H 3.089841 4.663164 4.442707 2.831888 6.663385 15 C 3.914215 6.550025 5.889069 4.467860 8.492716 16 H 4.399723 7.334849 6.350189 5.385128 9.299452 17 H 4.828219 7.087976 6.698972 4.926048 9.013472 18 H 3.590793 6.382089 5.857355 4.118195 8.191959 19 C 6.209721 3.046697 4.700388 4.781370 3.595603 20 H 6.347732 2.870666 4.933475 4.736475 2.830214 21 H 6.851044 3.900969 5.569964 5.221567 4.499843 22 C 6.887304 3.845762 4.920452 5.906500 4.187627 23 H 6.528684 3.522838 4.345055 5.832208 3.707280 24 H 7.912892 4.696094 5.943811 6.796071 4.641886 25 H 7.052838 4.433055 5.080022 6.271249 5.118045 26 C 4.772475 3.120146 3.649274 3.879827 4.817572 27 H 3.794699 2.963147 3.069742 3.164713 4.939067 28 H 5.180177 3.610628 3.632279 4.716058 5.182242 29 C 5.857401 4.359226 5.108807 4.651187 5.921455 30 H 6.830871 4.914235 5.827839 5.547144 6.196420 31 H 5.818252 4.376400 5.453865 4.242849 5.894406 32 H 6.033574 5.132101 5.447336 5.151440 6.848026 33 C 3.045149 5.871774 4.082349 4.892412 7.842038 34 H 3.848470 6.833377 5.158726 5.585788 8.823053 35 H 2.857093 5.942655 3.920133 5.107821 7.770717 36 C 3.933649 5.946266 4.044442 5.496849 7.924517 37 H 4.503253 6.178991 4.612276 5.638130 8.220682 38 H 4.787238 6.891821 4.806850 6.539851 8.805638 39 H 3.667065 5.172665 3.160613 5.150382 7.073935 40 H 2.738828 6.110984 4.557617 5.023035 7.474469 41 H 2.710372 5.775361 4.946420 4.243119 6.990509 42 H 2.709266 5.268425 4.129648 4.538034 6.241783 6 7 8 9 10 6 H 0.000000 7 H 1.759153 0.000000 8 H 1.749174 1.755557 0.000000 9 C 7.492589 6.943692 6.307532 0.000000 10 O 7.559259 7.339969 7.121659 3.485396 0.000000 11 O 3.538207 3.935762 4.379213 6.795500 5.269811 12 C 7.954731 8.034539 7.710022 4.567006 1.450455 13 H 8.449225 8.520164 8.375323 5.484531 2.077721 14 H 7.107314 7.367141 6.967536 4.746606 2.028931 15 C 9.035045 9.178319 8.637088 4.735978 2.466007 16 H 9.906482 9.913781 9.444421 4.934168 2.778098 17 H 9.447602 9.765699 9.182074 5.736975 3.401295 18 H 8.766013 8.918937 8.201899 4.101034 2.729197 19 C 3.292248 3.905687 4.618802 8.121409 6.714463 20 H 2.308752 3.232341 3.810503 8.120904 7.142886 21 H 4.044884 4.907636 5.460903 8.825231 7.135628 22 C 4.006400 4.090070 5.284020 8.750691 7.352842 23 H 3.748146 3.382548 4.789212 8.257804 7.199276 24 H 4.251808 4.473108 5.717463 9.743007 8.428641 25 H 5.026825 5.020618 6.206827 8.984441 7.225284 26 C 4.978313 5.210109 5.683661 6.853993 4.636233 27 H 5.277723 5.399731 5.661482 5.888837 3.552272 28 H 5.409005 5.354927 6.119391 7.207183 4.984779 29 C 5.865260 6.418770 6.769021 7.949964 5.383058 30 H 5.989757 6.612441 7.123251 8.923927 6.439756 31 H 5.764934 6.554716 6.631835 7.863163 5.416684 32 H 6.878713 7.311938 7.673198 8.102450 5.179263 33 C 8.607564 8.168538 8.148004 3.972388 1.451581 34 H 9.562713 9.201030 9.091761 4.486964 2.080316 35 H 8.634312 8.019847 7.985634 3.308544 2.031883 36 C 8.634950 8.126808 8.413329 5.175405 2.470298 37 H 8.818879 8.490495 8.780989 5.945789 2.784524 38 H 9.553918 8.920936 9.290992 5.743389 3.403726 39 H 7.799845 7.190356 7.619147 5.082401 2.730785 40 H 8.439865 7.787907 7.290612 1.100423 3.583481 41 H 7.862703 7.504321 6.639239 1.099719 3.931964 42 H 7.242628 6.531086 5.894186 1.098669 4.395001 11 12 13 14 15 11 O 0.000000 12 C 5.422025 0.000000 13 H 5.563747 1.095777 0.000000 14 H 4.641634 1.092195 1.772884 0.000000 15 C 6.776876 1.521714 2.178218 2.168039 0.000000 16 H 7.585829 2.181160 2.542295 3.087389 1.094158 17 H 7.099741 2.152154 2.512070 2.505026 1.095034 18 H 6.909823 2.166200 3.085073 2.508488 1.093563 19 C 1.452159 6.829794 6.906285 6.022348 8.177763 20 H 2.018749 7.306930 7.525576 6.439677 8.570253 21 H 2.078625 7.035582 7.025945 6.178561 8.343356 22 C 2.483331 7.643740 7.608458 6.981607 9.083510 23 H 2.746031 7.691873 7.735491 7.100139 9.129470 24 H 3.406953 8.678919 8.637865 7.975787 10.101988 25 H 2.820702 7.470212 7.282970 6.901812 8.954306 26 C 1.449431 4.656020 4.549987 4.018271 6.104146 27 H 2.016694 3.624337 3.616336 3.035981 5.085015 28 H 2.081528 5.190562 4.961427 4.734579 6.696306 29 C 2.487674 4.994401 4.710633 4.293267 6.328007 30 H 2.854681 6.082869 5.757718 5.384077 7.413252 31 H 2.730793 4.842022 4.698774 3.985453 6.023174 32 H 3.407553 4.673757 4.169202 4.153725 5.990981 33 C 6.206159 2.466479 2.588961 3.312849 3.217406 34 H 7.101833 2.588258 2.605810 3.624019 2.869057 35 H 6.591635 3.310575 3.624905 4.056194 3.894673 36 C 5.889461 3.234059 2.890551 3.919709 4.312380 37 H 5.776796 3.045478 2.362132 3.686370 4.185316 38 H 6.855137 4.178124 3.778226 4.955635 5.071297 39 H 5.147346 3.669068 3.454824 4.103700 4.928670 40 H 7.502752 4.743635 5.555780 5.154646 4.809859 41 H 7.304943 4.739784 5.750881 4.865427 4.604934 42 H 7.008478 5.538202 6.433651 5.623546 5.804803 16 17 18 19 20 16 H 0.000000 17 H 1.768545 0.000000 18 H 1.775365 1.772211 0.000000 19 C 9.003049 8.433996 8.315375 0.000000 20 H 9.442296 8.845873 8.574064 1.091157 0.000000 21 H 9.205457 8.460943 8.547094 1.093951 1.770098 22 C 9.800307 9.425277 9.292401 1.521588 2.162781 23 H 9.795373 9.588940 9.273043 2.169106 2.509331 24 H 10.846069 10.400990 10.296559 2.142560 2.482591 25 H 9.603005 9.273195 9.287258 2.187613 3.087747 26 C 6.823847 6.385350 6.452978 2.483051 3.344014 27 H 5.789372 5.453481 5.418509 3.348507 4.032722 28 H 7.291905 7.056388 7.110919 2.788399 3.745359 29 C 7.094302 6.352133 6.796129 3.044969 3.947248 30 H 8.171620 7.403991 7.883919 2.865895 3.831442 31 H 6.897853 5.931097 6.406248 3.332774 4.016076 32 H 6.652603 5.965499 6.615817 4.066569 5.006197 33 C 3.021033 4.167505 3.652756 7.604496 8.126208 34 H 2.332406 3.762398 3.432974 8.508306 9.047394 35 H 3.651743 4.935531 4.075664 7.978084 8.407998 36 C 4.172825 5.082525 4.927348 7.170302 7.846177 37 H 4.114706 4.753114 4.977724 7.013564 7.779887 38 H 4.727425 5.846898 5.701030 8.082472 8.780562 39 H 4.965579 5.714308 5.418679 6.373913 7.034609 40 H 4.759725 5.869780 4.291281 8.857060 8.947228 41 H 4.852829 5.516891 3.771694 8.631697 8.570982 42 H 6.028196 6.790630 5.154936 8.236638 8.132492 21 22 23 24 25 21 H 0.000000 22 C 2.176236 0.000000 23 H 3.085289 1.093918 0.000000 24 H 2.502705 1.094856 1.772301 0.000000 25 H 2.542673 1.094114 1.777708 1.765730 0.000000 26 C 2.720242 3.108011 3.469695 4.099237 2.902218 27 H 3.670278 4.032070 4.195973 5.066225 3.880812 28 H 3.149286 2.833043 3.085719 3.859384 2.343542 29 C 2.682827 3.813459 4.497937 4.580979 3.468169 30 H 2.242646 3.445458 4.321780 4.013836 3.020915 31 H 2.855000 4.426849 5.112983 5.125491 4.293051 32 H 3.732373 4.643954 5.273208 5.436698 4.106424 33 C 8.065636 8.010808 7.783100 9.104783 7.748143 34 H 8.889154 8.971753 8.803335 10.061502 8.669880 35 H 8.557064 8.319295 7.953720 9.409753 8.138415 36 C 7.608350 7.345008 7.151082 8.425776 6.911350 37 H 7.302046 7.242640 7.210706 8.299381 6.714521 38 H 8.541683 8.119969 7.873061 9.184831 7.623908 39 H 6.909978 6.436651 6.161917 7.515983 6.038917 40 H 9.558266 9.386216 8.874145 10.410722 9.521342 41 H 9.264099 9.404493 8.980401 10.375015 9.679917 42 H 9.031027 8.786400 8.186570 9.730352 9.110685 26 27 28 29 30 26 C 0.000000 27 H 1.090763 0.000000 28 H 1.095148 1.763423 0.000000 29 C 1.521646 2.158096 2.178437 0.000000 30 H 2.191615 3.086000 2.537069 1.093771 0.000000 31 H 2.167160 2.519489 3.085705 1.093779 1.778759 32 H 2.142849 2.458044 2.517875 1.095466 1.762875 33 C 5.416998 4.404823 5.502306 6.198431 7.198718 34 H 6.240258 5.223381 6.374972 6.844487 7.864481 35 H 5.979361 4.979192 6.013232 6.936611 7.915351 36 C 4.895809 4.057257 4.717325 5.663799 6.549957 37 H 4.599740 3.832779 4.464069 5.097540 5.970773 38 H 5.846621 5.076703 5.539142 6.606514 7.433761 39 H 4.258252 3.506508 3.957845 5.241824 6.061859 40 H 7.398745 6.399604 7.649674 8.485700 9.476977 41 H 7.402720 6.422452 7.880536 8.374333 9.374425 42 H 7.244036 6.367197 7.542376 8.451255 9.362197 31 32 33 34 35 31 H 0.000000 32 H 1.772081 0.000000 33 C 6.422252 5.829827 0.000000 34 H 6.997474 6.364883 1.095013 0.000000 35 H 7.171708 6.676853 1.093719 1.765596 0.000000 36 C 6.127835 5.180992 1.521895 2.181393 2.168129 37 H 5.568108 4.454052 2.181306 2.547926 3.088401 38 H 7.136640 6.061468 2.150739 2.508838 2.503295 39 H 5.799970 4.915156 2.165206 3.085879 2.509911 40 H 8.477394 8.516408 3.670471 4.049658 2.832575 41 H 8.150674 8.538051 4.579020 4.913334 4.050798 42 H 8.399168 8.703334 4.832406 5.442513 4.071572 36 37 38 39 40 36 C 0.000000 37 H 1.095279 0.000000 38 H 1.095031 1.765757 0.000000 39 H 1.092666 1.775844 1.777595 0.000000 40 H 4.920774 5.777808 5.303993 4.967050 0.000000 41 H 5.910566 6.577824 6.518554 5.927569 1.756058 42 H 5.884477 6.718144 6.407254 5.632620 1.753521 41 42 41 H 0.000000 42 H 1.755540 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.790140 -1.312781 -0.085185 2 12 0 -1.814642 -1.287886 0.196648 3 17 0 -0.159076 -0.996829 -1.658373 4 17 0 0.138811 -1.003531 1.778307 5 6 0 -3.334756 -2.734928 0.268706 6 1 0 -4.197044 -2.444859 0.888339 7 1 0 -3.737301 -2.964753 -0.728128 8 1 0 -2.985772 -3.689955 0.682995 9 6 0 3.191449 -2.859545 -0.285157 10 8 0 2.659361 0.580142 -0.102357 11 8 0 -2.593829 0.655618 0.308987 12 6 0 2.715481 1.489049 1.026606 13 1 0 2.638452 2.515944 0.652067 14 1 0 1.818988 1.269904 1.610700 15 6 0 3.972472 1.289508 1.860735 16 1 0 4.880813 1.501110 1.288613 17 1 0 3.953671 1.967090 2.720751 18 1 0 4.030197 0.264091 2.236326 19 6 0 -4.039665 0.790752 0.301020 20 1 0 -4.398344 -0.151132 0.719142 21 1 0 -4.319153 1.597013 0.985534 22 6 0 -4.613892 1.013828 -1.090286 23 1 0 -4.334962 0.199057 -1.764825 24 1 0 -5.706280 1.040926 -1.021997 25 1 0 -4.287470 1.960654 -1.530802 26 6 0 -1.806361 1.823906 -0.031380 27 1 0 -0.773340 1.482110 0.044819 28 1 0 -1.991349 2.085399 -1.078638 29 6 0 -2.040040 3.009366 0.893545 30 1 0 -3.044076 3.432159 0.796121 31 1 0 -1.876166 2.726926 1.937444 32 1 0 -1.327491 3.801787 0.639792 33 6 0 3.394374 0.978553 -1.288997 34 1 0 4.348008 1.419647 -0.980660 35 1 0 3.617112 0.044387 -1.812394 36 6 0 2.593565 1.920763 -2.176189 37 1 0 2.364625 2.863732 -1.668219 38 1 0 3.176508 2.162966 -3.070955 39 1 0 1.654142 1.456263 -2.485451 40 1 0 4.039921 -2.618099 -0.942979 41 1 0 3.631351 -3.148504 0.680437 42 1 0 2.743473 -3.773343 -0.699117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4263225 0.2088932 0.1834610 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 948.8131766195 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8504 LenP2D= 23054. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.48D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006673 0.001395 -0.001932 Ang= 0.81 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.001153291 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8504 LenP2D= 23054. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000787112 0.000193613 -0.001565266 2 12 -0.000473318 -0.000770272 0.001276868 3 17 0.000769824 -0.000168718 0.000372599 4 17 0.000431859 0.000745204 0.000101652 5 6 -0.000460200 0.000298190 0.000899115 6 1 -0.000012248 -0.000290170 -0.000522868 7 1 -0.000090733 -0.000081442 -0.000105872 8 1 0.000436543 -0.000213735 -0.000132747 9 6 0.000499265 -0.000357753 -0.000035157 10 8 -0.000686094 0.000958035 -0.000056701 11 8 0.000045558 -0.001751756 -0.001626376 12 6 0.000347228 0.000145994 0.000359422 13 1 0.000290405 0.000113679 -0.000150515 14 1 -0.000041727 -0.000252548 -0.000089373 15 6 0.000233967 0.000011626 -0.000158940 16 1 0.000013124 -0.000208371 -0.000112353 17 1 -0.000013491 0.000192516 0.000054690 18 1 -0.000036226 0.000069382 0.000006507 19 6 0.001669886 0.000659278 0.000993739 20 1 0.000148263 -0.000056142 0.000085072 21 1 -0.000149301 -0.000170416 0.000302889 22 6 -0.000317002 0.000196056 0.000037290 23 1 -0.000031878 -0.000035669 0.000169263 24 1 0.000158219 0.000249127 -0.000185954 25 1 -0.000009672 -0.000082351 -0.000051811 26 6 -0.000527130 0.001343035 -0.000047696 27 1 -0.000029270 0.000107380 -0.000312838 28 1 -0.000059380 0.000494079 0.000362498 29 6 -0.000210649 -0.000543550 0.000068139 30 1 0.000093322 -0.000138383 0.000034739 31 1 -0.000277018 0.000012483 -0.000225743 32 1 -0.000089506 0.000130418 -0.000296880 33 6 -0.000108716 0.000050320 -0.000026584 34 1 -0.000204757 -0.000237645 0.000068993 35 1 0.000353778 -0.000367363 0.000148750 36 6 -0.000936107 0.000036937 0.001226696 37 1 0.000089348 -0.000394763 -0.000119903 38 1 0.000013208 -0.000051286 -0.000338718 39 1 0.000142073 -0.000170729 -0.000616932 40 1 -0.000131990 0.000250056 0.000095366 41 1 -0.000007712 0.000136254 0.000050885 42 1 -0.000044630 -0.000050599 0.000064053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751756 RMS 0.000475185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003070183 RMS 0.000423804 Search for a local minimum. Step number 17 out of a maximum of 50 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 16 17 DE= -6.77D-04 DEPred=-5.09D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D+00 6.2755D-01 Trust test= 1.33D+00 RLast= 2.09D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00213 0.00242 0.00260 0.00270 0.00396 Eigenvalues --- 0.00738 0.00770 0.00853 0.01008 0.01262 Eigenvalues --- 0.01369 0.01511 0.01672 0.01807 0.01847 Eigenvalues --- 0.03249 0.03919 0.04204 0.04327 0.04381 Eigenvalues --- 0.04685 0.04898 0.05150 0.05270 0.05298 Eigenvalues --- 0.05320 0.05348 0.05367 0.05383 0.05392 Eigenvalues --- 0.05439 0.05509 0.05572 0.05601 0.05641 Eigenvalues --- 0.05664 0.05679 0.05764 0.05994 0.09292 Eigenvalues --- 0.09705 0.09880 0.09966 0.11062 0.11108 Eigenvalues --- 0.11232 0.11324 0.11973 0.12475 0.12957 Eigenvalues --- 0.13022 0.13087 0.13209 0.13463 0.14008 Eigenvalues --- 0.14295 0.14509 0.15373 0.15566 0.15727 Eigenvalues --- 0.15890 0.15970 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16017 0.16029 Eigenvalues --- 0.16036 0.16098 0.16131 0.16219 0.16527 Eigenvalues --- 0.16689 0.17321 0.19343 0.22363 0.22664 Eigenvalues --- 0.23414 0.24204 0.24597 0.26296 0.28446 Eigenvalues --- 0.28539 0.28792 0.29332 0.30704 0.35970 Eigenvalues --- 0.37007 0.37153 0.37196 0.37213 0.37225 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.37239 0.37240 0.37266 0.37286 Eigenvalues --- 0.37331 0.37368 0.37435 0.37637 0.38626 Eigenvalues --- 0.40082 0.41485 0.42395 0.52145 0.55233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.28425383D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.71455 -0.71455 Iteration 1 RMS(Cart)= 0.08921650 RMS(Int)= 0.00242097 Iteration 2 RMS(Cart)= 0.00370376 RMS(Int)= 0.00011026 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00011018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77102 -0.00027 0.00009 -0.00414 -0.00399 4.76703 R2 4.74134 -0.00044 -0.00171 -0.00499 -0.00665 4.73469 R3 3.96218 0.00006 -0.00046 0.00075 0.00029 3.96247 R4 3.93635 -0.00003 0.00436 -0.00015 0.00421 3.94056 R5 4.73063 0.00038 0.01035 0.00732 0.01761 4.74824 R6 4.78010 -0.00092 -0.00360 -0.00426 -0.00792 4.77218 R7 3.96837 -0.00008 -0.00149 -0.00127 -0.00276 3.96561 R8 3.96255 -0.00043 0.00102 0.00216 0.00318 3.96574 R9 2.08009 -0.00021 -0.00175 -0.00050 -0.00225 2.07784 R10 2.07744 -0.00004 -0.00054 0.00019 -0.00036 2.07709 R11 2.07483 0.00020 0.00121 0.00078 0.00199 2.07682 R12 2.07950 -0.00013 -0.00020 -0.00014 -0.00033 2.07916 R13 2.07817 -0.00011 -0.00033 -0.00004 -0.00036 2.07780 R14 2.07618 -0.00007 -0.00042 0.00002 -0.00040 2.07579 R15 2.74096 -0.00044 -0.00176 0.00069 -0.00107 2.73989 R16 2.74309 -0.00092 -0.00567 0.00014 -0.00553 2.73756 R17 2.74418 -0.00065 -0.00418 0.00292 -0.00126 2.74292 R18 2.73903 -0.00088 -0.00398 -0.00214 -0.00612 2.73291 R19 2.07072 0.00005 0.00015 0.00003 0.00019 2.07090 R20 2.06395 0.00002 -0.00040 0.00007 -0.00033 2.06362 R21 2.87562 -0.00008 0.00046 -0.00008 0.00038 2.87600 R22 2.06766 0.00003 0.00025 0.00003 0.00028 2.06794 R23 2.06932 0.00001 -0.00031 0.00024 -0.00007 2.06924 R24 2.06653 -0.00005 -0.00019 -0.00007 -0.00027 2.06627 R25 2.06199 -0.00013 -0.00006 -0.00036 -0.00042 2.06157 R26 2.06727 0.00032 -0.00082 0.00128 0.00046 2.06773 R27 2.87538 0.00022 -0.00174 0.00285 0.00112 2.87650 R28 2.06721 -0.00015 -0.00045 -0.00015 -0.00060 2.06660 R29 2.06898 0.00007 -0.00049 0.00048 0.00000 2.06898 R30 2.06758 -0.00008 0.00043 -0.00117 -0.00073 2.06684 R31 2.06124 -0.00008 -0.00060 -0.00014 -0.00073 2.06051 R32 2.06953 0.00031 0.00182 0.00003 0.00184 2.07137 R33 2.87549 -0.00019 0.00167 -0.00062 0.00105 2.87654 R34 2.06693 -0.00016 -0.00068 0.00000 -0.00068 2.06624 R35 2.06694 0.00011 -0.00036 0.00032 -0.00004 2.06691 R36 2.07013 -0.00027 -0.00045 -0.00074 -0.00119 2.06894 R37 2.06927 0.00008 -0.00003 0.00039 0.00036 2.06964 R38 2.06683 0.00006 -0.00077 0.00045 -0.00033 2.06650 R39 2.87597 -0.00057 -0.00320 0.00108 -0.00212 2.87384 R40 2.06978 -0.00022 -0.00106 -0.00073 -0.00179 2.06799 R41 2.06931 0.00000 -0.00043 0.00034 -0.00009 2.06922 R42 2.06484 0.00024 0.00207 0.00040 0.00247 2.06731 A1 1.51000 0.00015 0.00406 0.00094 0.00471 1.51471 A2 2.15183 0.00001 0.00368 0.00206 0.00571 2.15753 A3 1.77553 -0.00025 -0.00636 0.00279 -0.00357 1.77197 A4 2.21635 0.00042 0.00382 0.00806 0.01171 2.22806 A5 1.74037 -0.00077 -0.01200 -0.01038 -0.02227 1.71809 A6 1.97220 0.00022 0.00316 -0.00442 -0.00122 1.97098 A7 1.51030 0.00012 0.00243 -0.00146 0.00070 1.51100 A8 2.19478 0.00007 -0.00032 0.00010 -0.00008 2.19470 A9 1.74943 -0.00010 0.00496 0.00047 0.00546 1.75489 A10 2.23322 -0.00044 -0.00389 0.00167 -0.00211 2.23111 A11 1.72063 0.00016 -0.00172 0.00201 0.00032 1.72095 A12 1.94749 0.00022 -0.00002 -0.00229 -0.00242 1.94507 A13 1.60511 -0.00036 -0.00959 -0.00413 -0.01426 1.59085 A14 1.60081 -0.00004 -0.00611 -0.00143 -0.00817 1.59264 A15 1.98755 0.00080 0.01186 0.00698 0.01880 2.00635 A16 1.95844 0.00016 0.00048 0.00018 0.00042 1.95886 A17 1.96302 -0.00068 -0.01218 -0.00675 -0.01893 1.94408 A18 1.85322 -0.00027 0.00394 0.00163 0.00534 1.85856 A19 1.83983 -0.00006 -0.00039 -0.00028 -0.00050 1.83933 A20 1.85114 0.00001 -0.00376 -0.00194 -0.00590 1.84525 A21 1.99376 -0.00034 -0.00130 -0.00185 -0.00315 1.99062 A22 1.95783 -0.00006 -0.00062 0.00022 -0.00040 1.95743 A23 1.95736 0.00009 0.00068 0.00077 0.00145 1.95881 A24 1.84846 0.00021 0.00037 0.00075 0.00111 1.84957 A25 1.84590 0.00013 0.00018 0.00011 0.00030 1.84619 A26 1.84979 0.00002 0.00085 0.00011 0.00096 1.85075 A27 2.18851 0.00106 0.00732 0.00396 0.01085 2.19936 A28 2.05720 0.00077 0.00106 0.00093 0.00163 2.05884 A29 2.03164 -0.00184 -0.00965 -0.00825 -0.01819 2.01345 A30 2.04421 0.00160 0.00724 0.00420 0.01140 2.05562 A31 2.13247 0.00151 0.00280 0.00631 0.00907 2.14154 A32 2.05402 -0.00307 -0.00566 -0.01018 -0.01598 2.03804 A33 1.89492 -0.00025 -0.00238 -0.00264 -0.00502 1.88990 A34 1.83254 0.00023 0.00005 0.00333 0.00339 1.83592 A35 1.95675 -0.00014 0.00043 -0.00143 -0.00100 1.95575 A36 1.88928 0.00012 0.00182 0.00258 0.00440 1.89368 A37 1.94799 0.00019 -0.00025 0.00082 0.00057 1.94856 A38 1.93753 -0.00015 0.00035 -0.00242 -0.00207 1.93546 A39 1.95387 0.00031 0.00101 0.00008 0.00109 1.95496 A40 1.91260 -0.00030 -0.00285 0.00057 -0.00229 1.91031 A41 1.93353 -0.00010 0.00135 -0.00106 0.00029 1.93381 A42 1.88100 0.00003 0.00060 0.00087 0.00147 1.88247 A43 1.89347 -0.00010 -0.00034 -0.00080 -0.00114 1.89233 A44 1.88744 0.00015 0.00021 0.00040 0.00062 1.88806 A45 1.81817 -0.00018 0.00173 -0.00454 -0.00278 1.81539 A46 1.89602 -0.00016 -0.00044 0.00107 0.00059 1.89662 A47 1.97621 0.00021 -0.01061 0.01145 0.00082 1.97704 A48 1.88855 0.00001 0.00317 -0.00282 0.00034 1.88889 A49 1.93144 0.00003 0.00622 -0.00531 0.00091 1.93236 A50 1.94731 0.00006 0.00055 -0.00056 -0.00006 1.94725 A51 1.93736 -0.00015 -0.00095 -0.00058 -0.00154 1.93582 A52 1.89983 0.00052 -0.00341 0.00511 0.00170 1.90153 A53 1.96322 -0.00011 0.00087 -0.00013 0.00074 1.96397 A54 1.88736 -0.00017 0.00003 -0.00126 -0.00124 1.88612 A55 1.89675 0.00002 0.00122 -0.00085 0.00037 1.89712 A56 1.87692 -0.00012 0.00233 -0.00241 -0.00008 1.87684 A57 1.81889 0.00017 -0.00358 0.00234 -0.00127 1.81762 A58 1.90207 0.00073 -0.00073 0.00956 0.00884 1.91091 A59 1.98425 -0.00133 0.00013 -0.01043 -0.01031 1.97395 A60 1.87716 -0.00008 0.00165 -0.00201 -0.00036 1.87680 A61 1.92527 0.00029 0.00109 -0.00092 0.00014 1.92541 A62 1.94905 0.00027 0.00124 0.00186 0.00312 1.95217 A63 1.96923 0.00009 -0.00408 0.00102 -0.00308 1.96615 A64 1.93472 -0.00015 -0.00226 -0.00363 -0.00591 1.92881 A65 1.89954 -0.00017 0.00585 0.00053 0.00639 1.90593 A66 1.89901 -0.00003 -0.00040 -0.00090 -0.00135 1.89767 A67 1.87218 0.00001 0.00008 -0.00094 -0.00085 1.87133 A68 1.88642 0.00027 0.00113 0.00420 0.00533 1.89176 A69 1.89795 0.00011 0.00069 -0.00324 -0.00260 1.89535 A70 1.83371 0.00059 0.00414 0.00657 0.01073 1.84444 A71 1.96063 -0.00129 -0.00383 -0.00527 -0.00912 1.95152 A72 1.87701 -0.00033 -0.00045 -0.00249 -0.00294 1.87407 A73 1.95305 0.00055 -0.00102 0.00064 -0.00042 1.95263 A74 1.93583 0.00041 0.00091 0.00412 0.00505 1.94088 A75 1.95264 -0.00026 -0.00061 -0.00126 -0.00186 1.95078 A76 1.91044 -0.00010 -0.00249 0.00037 -0.00217 1.90827 A77 1.93286 -0.00053 -0.00628 -0.00113 -0.00745 1.92541 A78 1.87529 0.00030 0.00514 0.00243 0.00758 1.88287 A79 1.89394 0.00056 0.00709 0.00147 0.00857 1.90250 A80 1.89700 0.00007 -0.00244 -0.00181 -0.00434 1.89266 D1 -0.23894 -0.00025 -0.02009 -0.01245 -0.03244 -0.27138 D2 2.08114 0.00044 -0.00988 -0.00003 -0.00985 2.07129 D3 -1.97046 0.00050 -0.00883 -0.00196 -0.01073 -1.98119 D4 0.23639 0.00031 0.02052 0.01292 0.03361 0.27000 D5 -2.03228 -0.00008 0.00974 0.00478 0.01450 -2.01778 D6 2.00469 0.00010 0.01509 0.01620 0.03133 2.03602 D7 1.53147 -0.00031 -0.00904 -0.01818 -0.02723 1.50425 D8 -2.64796 -0.00034 -0.00999 -0.01838 -0.02838 -2.67634 D9 -0.56853 -0.00030 -0.00885 -0.01755 -0.02641 -0.59495 D10 -2.76548 0.00039 0.00551 -0.00588 -0.00035 -2.76582 D11 -0.66173 0.00036 0.00457 -0.00609 -0.00150 -0.66322 D12 1.41770 0.00040 0.00570 -0.00526 0.00047 1.41817 D13 -0.61325 -0.00017 -0.00616 -0.01966 -0.02584 -0.63909 D14 1.49050 -0.00020 -0.00710 -0.01987 -0.02699 1.46351 D15 -2.71326 -0.00016 -0.00597 -0.01904 -0.02502 -2.73828 D16 1.98154 0.00002 0.00426 -0.00272 0.00175 1.98328 D17 -1.28040 -0.00020 -0.01053 -0.03787 -0.04867 -1.32907 D18 0.43815 0.00006 0.00364 -0.00205 0.00192 0.44008 D19 -2.82379 -0.00015 -0.01114 -0.03720 -0.04849 -2.87228 D20 -1.95945 -0.00001 0.00620 -0.00094 0.00544 -1.95401 D21 1.06180 -0.00023 -0.00858 -0.03609 -0.04497 1.01682 D22 0.23696 0.00027 0.02002 0.01234 0.03230 0.26926 D23 -2.13135 0.00073 0.02330 0.01136 0.03461 -2.09674 D24 1.94926 0.00046 0.01850 0.01412 0.03255 1.98181 D25 -0.23844 -0.00028 -0.02027 -0.01249 -0.03271 -0.27115 D26 2.10092 -0.00036 -0.02083 -0.01272 -0.03352 2.06740 D27 -1.98096 -0.00020 -0.02570 -0.01268 -0.03833 -2.01929 D28 -2.69113 -0.00038 -0.01890 -0.03837 -0.05745 -2.74858 D29 -0.58522 -0.00002 -0.00482 -0.03093 -0.03583 -0.62105 D30 1.50033 -0.00037 -0.01809 -0.03805 -0.05613 1.44420 D31 1.53528 -0.00012 -0.01802 -0.03797 -0.05600 1.47929 D32 -2.64199 0.00023 -0.00394 -0.03053 -0.03438 -2.67637 D33 -0.55644 -0.00012 -0.01721 -0.03765 -0.05468 -0.61112 D34 -0.57319 -0.00022 -0.01164 -0.04005 -0.05180 -0.62499 D35 1.53272 0.00014 0.00243 -0.03261 -0.03018 1.50254 D36 -2.66492 -0.00021 -0.01084 -0.03973 -0.05048 -2.71540 D37 2.26830 -0.00041 -0.00387 -0.04213 -0.04573 2.22257 D38 -0.52274 0.00009 -0.01639 -0.04115 -0.05752 -0.58026 D39 -2.47897 -0.00028 -0.00095 -0.04320 -0.04417 -2.52314 D40 1.01318 0.00023 -0.01347 -0.04223 -0.05596 0.95723 D41 -0.09187 -0.00057 -0.00713 -0.04110 -0.04811 -0.13999 D42 -2.88291 -0.00007 -0.01965 -0.04012 -0.05990 -2.94281 D43 -2.54818 -0.00009 -0.00128 -0.06670 -0.06793 -2.61611 D44 -0.53069 0.00005 -0.00025 -0.06328 -0.06349 -0.59418 D45 1.57475 -0.00006 0.00045 -0.06490 -0.06441 1.51034 D46 0.71219 -0.00003 0.01277 -0.03257 -0.01983 0.69236 D47 2.72967 0.00011 0.01381 -0.02915 -0.01538 2.71429 D48 -1.44807 0.00000 0.01450 -0.03077 -0.01631 -1.46438 D49 -2.33115 -0.00013 -0.00034 -0.01447 -0.01504 -2.34619 D50 -0.32581 -0.00017 0.00151 -0.01553 -0.01425 -0.34007 D51 1.78046 -0.00001 0.00314 -0.00927 -0.00640 1.77406 D52 0.70096 -0.00014 -0.01286 -0.04565 -0.05826 0.64269 D53 2.70630 -0.00018 -0.01102 -0.04672 -0.05747 2.64882 D54 -1.47062 -0.00003 -0.00939 -0.04046 -0.04962 -1.52024 D55 0.47087 -0.00019 -0.00102 -0.01243 -0.01340 0.45747 D56 2.48089 -0.00034 0.00326 -0.01741 -0.01412 2.46677 D57 -1.62867 -0.00023 -0.00396 -0.00926 -0.01316 -1.64184 D58 -3.00516 0.00022 0.01262 -0.01012 0.00246 -3.00270 D59 -0.99515 0.00007 0.01690 -0.01510 0.00174 -0.99341 D60 1.17848 0.00019 0.00969 -0.00695 0.00269 1.18117 D61 -0.35464 0.00043 0.01959 0.10786 0.12739 -0.22725 D62 1.64535 0.00074 0.01939 0.11089 0.13021 1.77556 D63 -2.45152 0.00069 0.02054 0.11316 0.13361 -2.31791 D64 3.13938 0.00004 0.00440 0.10608 0.11056 -3.03325 D65 -1.14382 0.00035 0.00419 0.10911 0.11338 -1.03044 D66 1.04249 0.00030 0.00534 0.11139 0.11678 1.15928 D67 1.09396 -0.00019 -0.00943 -0.03363 -0.04306 1.05090 D68 -3.10326 -0.00015 -0.00993 -0.03211 -0.04205 3.13787 D69 -1.02207 -0.00021 -0.01064 -0.03192 -0.04255 -1.06463 D70 -1.03631 0.00009 -0.00646 -0.02977 -0.03623 -1.07254 D71 1.04965 0.00013 -0.00697 -0.02826 -0.03522 1.01443 D72 3.13085 0.00007 -0.00767 -0.02806 -0.03573 3.09512 D73 3.13745 -0.00009 -0.00886 -0.03195 -0.04080 3.09664 D74 -1.05978 -0.00005 -0.00936 -0.03043 -0.03979 -1.09957 D75 1.02141 -0.00011 -0.01007 -0.03023 -0.04030 0.98112 D76 1.00327 -0.00012 -0.00182 -0.04106 -0.04290 0.96037 D77 3.07865 -0.00008 -0.00451 -0.03976 -0.04429 3.03436 D78 -1.12626 0.00005 -0.00332 -0.03946 -0.04279 -1.16906 D79 -1.03053 -0.00004 -0.00147 -0.03907 -0.04053 -1.07106 D80 1.04485 -0.00001 -0.00416 -0.03777 -0.04192 1.00293 D81 3.12312 0.00012 -0.00298 -0.03746 -0.04042 3.08269 D82 -3.13441 -0.00012 -0.01003 -0.03151 -0.04154 3.10724 D83 -1.05902 -0.00008 -0.01272 -0.03020 -0.04293 -1.10195 D84 1.01925 0.00005 -0.01154 -0.02990 -0.04144 0.97781 D85 -1.17921 -0.00022 0.02371 -0.03174 -0.00804 -1.18725 D86 0.95561 -0.00032 0.01855 -0.03486 -0.01629 0.93932 D87 3.02808 -0.00018 0.02221 -0.03155 -0.00933 3.01875 D88 3.06830 0.00021 0.02741 -0.02746 -0.00007 3.06823 D89 -1.08006 0.00012 0.02225 -0.03058 -0.00832 -1.08838 D90 0.99241 0.00025 0.02591 -0.02727 -0.00136 0.99105 D91 0.98181 -0.00006 0.02381 -0.02553 -0.00173 0.98008 D92 3.11664 -0.00015 0.01865 -0.02865 -0.00998 3.10665 D93 -1.09408 -0.00002 0.02232 -0.02535 -0.00303 -1.09711 D94 1.09877 -0.00020 0.02004 0.00119 0.02124 1.12000 D95 -3.10778 -0.00005 0.02443 0.00367 0.02809 -3.07969 D96 -1.01655 -0.00036 0.01579 0.00096 0.01678 -0.99977 D97 -1.04202 0.00021 0.02276 0.00886 0.03161 -1.01040 D98 1.03462 0.00036 0.02715 0.01135 0.03847 1.07309 D99 3.12585 0.00005 0.01850 0.00864 0.02716 -3.13018 D100 -3.13809 -0.00001 0.02339 0.00877 0.03216 -3.10593 D101 -1.06145 0.00013 0.02779 0.01126 0.03902 -1.02243 D102 1.02978 -0.00017 0.01914 0.00855 0.02771 1.05748 Item Value Threshold Converged? Maximum Force 0.003070 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.356221 0.001800 NO RMS Displacement 0.088982 0.001200 NO Predicted change in Energy=-4.817794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.242035 -2.453933 0.161142 2 12 0 -3.041703 -0.266938 -0.395723 3 17 0 -0.541493 -0.034685 -0.487785 4 17 0 -2.643886 -2.413789 0.873161 5 6 0 -4.362791 0.057969 -1.993502 6 1 0 -5.397004 0.289525 -1.700598 7 1 0 -4.032322 0.878282 -2.646189 8 1 0 -4.434312 -0.827320 -2.640774 9 6 0 0.710290 -3.872585 -1.054289 10 8 0 0.638083 -2.274665 2.043037 11 8 0 -3.483892 0.982203 1.231588 12 6 0 0.041108 -2.668205 3.304354 13 1 0 0.432344 -2.011508 4.089610 14 1 0 -1.026951 -2.472133 3.188949 15 6 0 0.292381 -4.135121 3.622536 16 1 0 1.360405 -4.361422 3.697487 17 1 0 -0.171921 -4.384819 4.582270 18 1 0 -0.144274 -4.779337 2.854493 19 6 0 -4.481416 2.018567 1.037374 20 1 0 -5.115222 1.628987 0.239466 21 1 0 -5.085445 2.098031 1.946272 22 6 0 -3.884137 3.362029 0.643171 23 1 0 -3.254918 3.263744 -0.245863 24 1 0 -4.696725 4.057373 0.408851 25 1 0 -3.289871 3.808089 1.445739 26 6 0 -2.594868 1.137358 2.361648 27 1 0 -1.874701 0.326672 2.247333 28 1 0 -2.046431 2.081827 2.268473 29 6 0 -3.307723 1.026000 3.701996 30 1 0 -3.986963 1.862304 3.888472 31 1 0 -3.875852 0.093022 3.757592 32 1 0 -2.564733 1.026401 4.506130 33 6 0 2.039440 -1.912935 2.105866 34 1 0 2.537359 -2.568667 2.828062 35 1 0 2.448847 -2.144011 1.118529 36 6 0 2.228952 -0.443744 2.449824 37 1 0 1.854632 -0.209745 3.451168 38 1 0 3.296201 -0.200182 2.424449 39 1 0 1.712631 0.186884 1.720102 40 1 0 1.803328 -3.905624 -0.932974 41 1 0 0.353039 -4.893693 -0.857639 42 1 0 0.533752 -3.689803 -2.122950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.595995 0.000000 3 Cl 2.522606 2.512661 0.000000 4 Cl 2.505488 2.525330 3.454325 0.000000 5 C 5.285146 2.098508 4.108295 4.157160 0.000000 6 H 6.129138 2.749508 5.015178 4.638081 1.099548 7 H 5.775035 2.712462 4.204533 5.015108 1.099147 8 H 5.298281 2.700674 4.518591 4.250911 1.099005 9 C 2.096848 5.245174 4.076440 4.134447 6.485949 10 O 2.085252 4.849675 3.579661 3.487017 6.836927 11 O 4.843812 2.098577 3.556405 3.516651 3.468123 12 C 3.163206 5.381485 4.653512 3.631064 7.409024 13 H 4.010410 5.935549 5.080230 4.468844 8.017500 14 H 3.127945 4.666046 4.437927 2.825023 6.662360 15 C 3.885003 6.498105 5.865464 4.375353 8.413829 16 H 4.325745 7.273082 6.313032 5.272992 9.201812 17 H 4.824895 7.069158 6.690718 4.873711 8.974549 18 H 3.559663 6.270625 5.817244 3.971090 8.043535 19 C 6.224418 3.057789 4.697334 4.800964 3.611679 20 H 6.358011 2.880534 4.920944 4.780492 2.832030 21 H 6.882273 3.905753 5.578585 5.241116 4.495098 22 C 6.879148 3.867609 4.897959 5.911953 4.254171 23 H 6.475720 3.540288 4.277948 5.818931 3.815577 24 H 7.893207 4.699586 5.900411 6.804827 4.677398 25 H 7.081837 4.478663 5.104803 6.281473 5.200283 26 C 4.824460 3.126469 3.702608 3.850797 4.822652 27 H 3.840514 2.949578 3.064130 3.160715 4.924173 28 H 5.316936 3.688523 3.787007 4.744935 5.256040 29 C 5.834897 4.305085 5.131408 4.502792 5.872730 30 H 6.822563 4.876629 5.883999 5.401936 6.163967 31 H 5.711923 4.251518 5.399767 4.015194 5.771778 32 H 6.032128 5.091993 5.491684 5.003962 6.812935 33 C 3.046270 5.897904 4.112915 4.868672 7.853525 34 H 3.853655 6.842271 5.186062 5.539940 8.818093 35 H 2.872889 5.996874 3.996453 5.105773 7.805887 36 C 3.922334 5.992345 4.058602 5.487394 7.965296 37 H 4.500741 6.227033 4.613829 5.633879 8.268764 38 H 4.766662 6.937352 4.820415 6.526193 8.845626 39 H 3.636618 5.223634 3.163057 5.143933 7.121673 40 H 2.736422 6.083009 4.547587 5.026471 7.406471 41 H 2.710066 5.757126 4.954486 4.257600 6.931680 42 H 2.710405 5.242442 4.146059 4.549976 6.167551 6 7 8 9 10 6 H 0.000000 7 H 1.761571 0.000000 8 H 1.748728 1.752342 0.000000 9 C 7.418889 6.899076 6.185265 0.000000 10 O 7.550639 7.330935 7.054225 3.485971 0.000000 11 O 3.568965 3.917746 4.378682 6.810680 5.315667 12 C 7.960576 8.036129 7.665689 4.571226 1.449888 13 H 8.532441 8.582256 8.389560 5.477277 2.073654 14 H 7.115602 7.369286 6.949906 4.794199 2.030873 15 C 8.960042 9.117795 8.515411 4.702794 2.464878 16 H 9.820041 9.837593 9.286667 4.820891 2.759259 17 H 9.414107 9.739278 9.110221 5.728130 3.399494 18 H 8.604265 8.796765 8.013789 4.102567 2.746620 19 C 3.365171 3.882083 4.650813 8.126164 6.756661 20 H 2.374322 3.172260 3.846149 8.116507 7.182749 21 H 4.082576 4.866987 5.479292 8.845460 7.203375 22 C 4.149976 4.124421 5.351414 8.736692 7.360871 23 H 3.943446 3.472227 4.885016 8.203879 7.146223 24 H 4.374568 4.458848 5.764486 9.708802 8.439517 25 H 5.169114 5.087129 6.284612 9.013556 7.265362 26 C 5.007257 5.216496 5.680470 6.905956 4.711198 27 H 5.290950 5.376445 5.637100 5.934361 3.622537 28 H 5.494743 5.435640 6.185937 7.354950 5.122154 29 C 5.839136 6.391113 6.703337 7.922299 5.405175 30 H 5.974910 6.608491 7.075680 8.909771 6.473885 31 H 5.669599 6.453645 6.488296 7.740345 5.377849 32 H 6.862085 7.302837 7.616419 8.102105 5.217461 33 C 8.639485 8.199952 8.100532 3.948854 1.448654 34 H 9.572467 9.220064 9.030208 4.484533 2.076042 35 H 8.684869 8.081640 7.952604 3.275926 2.037315 36 C 8.713144 8.180505 8.394070 5.132455 2.459392 37 H 8.909331 8.545045 8.777470 5.918198 2.779698 38 H 9.634710 8.976731 9.263402 5.681118 3.393309 39 H 7.890413 7.248931 7.604653 5.018089 2.705210 40 H 8.368590 7.737937 7.162450 1.100246 3.588100 41 H 7.787125 7.466324 6.529448 1.099527 3.918479 42 H 7.154530 6.479985 5.757049 1.098459 4.401017 11 12 13 14 15 11 O 0.000000 12 C 5.481557 0.000000 13 H 5.698026 1.095875 0.000000 14 H 4.669075 1.092022 1.775643 0.000000 15 C 6.794400 1.521914 2.178871 2.166602 0.000000 16 H 7.622480 2.182219 2.556786 3.086663 1.094306 17 H 7.141508 2.150631 2.498090 2.516105 1.094995 18 H 6.854357 2.166476 3.085268 2.492823 1.093422 19 C 1.451490 6.896249 7.050013 6.060445 8.206100 20 H 2.015905 7.378830 7.671525 6.498661 8.597225 21 H 2.078658 7.130423 7.206122 6.237148 8.401372 22 C 2.483949 7.671582 7.706157 6.977245 9.084448 23 H 2.727769 7.658711 7.760188 7.047131 9.071442 24 H 3.406542 8.721491 8.757091 7.989408 10.116121 25 H 2.840623 7.516133 7.396800 6.899332 8.981401 26 C 1.446193 4.724338 4.697363 4.021345 6.142075 27 H 2.012699 3.709030 3.766102 3.072235 5.147332 28 H 2.085809 5.290905 5.120182 4.756592 6.778936 29 C 2.477069 5.001994 4.833715 4.207384 6.293190 30 H 2.843710 6.090325 5.880233 5.295125 7.372422 31 H 2.706468 4.813770 4.806229 3.875515 5.938822 32 H 3.401387 4.678118 4.287756 4.042212 5.965329 33 C 6.297094 2.449518 2.554939 3.299776 3.207899 34 H 7.170277 2.543233 2.516549 3.583834 2.850421 35 H 6.706966 3.293907 3.593211 4.058999 3.858098 36 C 6.012821 3.234982 2.893887 3.906606 4.330338 37 H 5.903145 3.058505 2.382616 3.672966 4.228307 38 H 6.985028 4.178637 3.775625 4.943265 5.093339 39 H 5.279681 3.668157 3.476583 4.090622 4.931135 40 H 7.518702 4.753060 5.540182 5.201502 4.805029 41 H 7.322094 4.729935 5.726128 4.913572 4.544345 42 H 7.015841 5.544547 6.436059 5.668755 5.767771 16 17 18 19 20 16 H 0.000000 17 H 1.769579 0.000000 18 H 1.774641 1.772462 0.000000 19 C 9.050267 8.493608 8.265846 0.000000 20 H 9.475054 8.914147 8.521461 1.090935 0.000000 21 H 9.291946 8.550938 8.516937 1.094195 1.770333 22 C 9.822717 9.450434 9.228129 1.522179 2.163789 23 H 9.746506 9.555954 9.164031 2.168285 2.523630 24 H 10.880260 10.448056 10.236865 2.144325 2.469999 25 H 9.666248 9.310380 9.253283 2.188363 3.087959 26 C 6.904001 6.426217 6.423050 2.467650 3.331297 27 H 5.877676 5.527163 5.425342 3.334888 4.028465 28 H 7.427252 7.119337 7.144032 2.729241 3.706671 29 C 7.128517 6.315465 6.665404 3.076192 3.952184 30 H 8.207653 7.352716 7.742529 2.897872 3.826571 31 H 6.874888 5.869435 6.203237 3.387332 4.033910 32 H 6.714853 5.917149 6.503316 4.085381 5.007247 33 C 2.998238 4.139191 3.680395 7.688950 8.198649 34 H 2.314108 3.703493 3.475474 8.573942 9.104017 35 H 3.571085 4.887448 4.084458 8.084688 8.498435 36 C 4.202290 5.083659 4.959166 7.286085 7.944733 37 H 4.188240 4.776772 5.023228 7.137036 7.891440 38 H 4.762757 5.847671 5.743733 8.205983 8.880993 39 H 4.972042 5.713494 5.422019 6.495182 7.133829 40 H 4.673874 5.877852 4.347578 8.858686 8.937162 41 H 4.695452 5.488819 3.747042 8.645366 8.582008 42 H 5.917087 6.777979 5.140208 8.229523 8.110576 21 22 23 24 25 21 H 0.000000 22 C 2.176903 0.000000 23 H 3.084667 1.093598 0.000000 24 H 2.520672 1.094855 1.771244 0.000000 25 H 2.529608 1.093726 1.777372 1.765366 0.000000 26 C 2.701555 3.092659 3.428746 4.093618 2.907701 27 H 3.679297 3.978010 4.092361 5.026129 3.842594 28 H 3.056089 2.767252 3.029728 3.792760 2.281011 29 C 2.718844 3.891747 4.538268 4.686507 3.582043 30 H 2.243740 3.576552 4.426358 4.174907 3.199838 31 H 2.960414 4.515096 5.144578 5.253948 4.414720 32 H 3.749033 4.703024 5.297499 5.524479 4.198762 33 C 8.177855 8.065575 7.769097 9.159714 7.846493 34 H 8.981245 9.010134 8.775905 10.103908 8.748168 35 H 8.685944 8.405304 7.977363 9.487887 8.274506 36 C 7.759806 7.424134 7.147379 8.508268 7.038727 37 H 7.466941 7.319555 7.200046 8.389533 6.828664 38 H 8.704162 8.210941 7.876961 9.277730 7.771773 39 H 7.065229 6.524196 6.165114 7.601309 6.181701 40 H 9.580664 9.362173 8.801012 10.366316 9.544649 41 H 9.291029 9.400162 8.940660 10.354984 9.710682 42 H 9.035097 8.769123 8.138139 9.684351 9.141883 26 27 28 29 30 26 C 0.000000 27 H 1.090377 0.000000 28 H 1.096124 1.763663 0.000000 29 C 1.522200 2.158392 2.181883 0.000000 30 H 2.189672 3.084340 2.537370 1.093409 0.000000 31 H 2.163380 2.517952 3.085385 1.093760 1.777591 32 H 2.147562 2.463317 2.527780 1.094835 1.761525 33 C 5.553965 4.511801 5.716548 6.306911 7.331278 34 H 6.347591 5.309096 6.553729 6.917397 7.957685 35 H 6.144248 5.106029 6.275955 7.061258 8.071108 36 C 5.077096 4.180252 4.968934 5.863689 6.784184 37 H 4.774913 3.955361 4.676362 5.314121 6.213602 38 H 6.041329 5.200690 5.811680 6.837212 7.709843 39 H 4.457525 3.628562 4.245241 5.462231 6.324099 40 H 7.458574 6.446284 7.805093 8.480961 9.489088 41 H 7.444967 6.469612 8.011736 8.320710 9.327629 42 H 7.293927 6.405630 7.697640 8.421741 9.348794 31 32 33 34 35 31 H 0.000000 32 H 1.774975 0.000000 33 C 6.460863 5.966521 0.000000 34 H 7.005562 6.463109 1.095204 0.000000 35 H 7.209077 6.831057 1.093547 1.763709 0.000000 36 C 6.266339 5.419330 1.520771 2.180246 2.170624 37 H 5.746652 4.708693 2.178268 2.533553 3.087990 38 H 7.300794 6.339437 2.148131 2.519616 2.490363 39 H 5.949060 5.173257 2.159829 3.082339 2.517335 40 H 8.381150 8.543341 3.641580 4.058527 2.780043 41 H 8.003200 8.504758 4.528932 4.874565 3.982260 42 H 8.266508 8.705624 4.827758 5.457463 4.069920 36 37 38 39 40 36 C 0.000000 37 H 1.094331 0.000000 38 H 1.094983 1.769849 0.000000 39 H 1.093972 1.781592 1.775844 0.000000 40 H 4.858919 5.734358 5.218358 4.878079 0.000000 41 H 5.853238 6.539110 6.439204 5.857089 1.756500 42 H 5.858402 6.702711 6.362973 5.584578 1.753410 41 42 41 H 0.000000 42 H 1.755853 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.779312 -1.303527 -0.061150 2 12 0 -1.805284 -1.273488 0.223363 3 17 0 -0.155269 -1.008876 -1.653041 4 17 0 0.139676 -0.884558 1.786424 5 6 0 -3.285548 -2.755170 0.354420 6 1 0 -4.135248 -2.505676 1.006163 7 1 0 -3.709392 -3.007666 -0.627785 8 1 0 -2.878044 -3.694623 0.753393 9 6 0 3.175245 -2.861435 -0.206296 10 8 0 2.660659 0.585324 -0.122339 11 8 0 -2.639688 0.651370 0.275498 12 6 0 2.725410 1.531789 0.974104 13 1 0 2.727501 2.544214 0.554658 14 1 0 1.796638 1.389144 1.530473 15 6 0 3.934850 1.291223 1.866070 16 1 0 4.875793 1.385181 1.315341 17 1 0 3.944035 2.029295 2.674884 18 1 0 3.894749 0.294632 2.314144 19 6 0 -4.085389 0.763926 0.211436 20 1 0 -4.442389 -0.183611 0.617471 21 1 0 -4.404357 1.566179 0.883680 22 6 0 -4.610170 0.976077 -1.201584 23 1 0 -4.256684 0.187526 -1.871802 24 1 0 -5.704317 0.941106 -1.183486 25 1 0 -4.318260 1.945297 -1.615875 26 6 0 -1.879221 1.841300 -0.036318 27 1 0 -0.842846 1.502410 -0.037624 28 1 0 -2.119505 2.172832 -1.053096 29 6 0 -2.069585 2.955826 0.982842 30 1 0 -3.079279 3.375035 0.964772 31 1 0 -1.858366 2.592099 1.992494 32 1 0 -1.375651 3.772146 0.757580 33 6 0 3.454827 0.927004 -1.284729 34 1 0 4.386722 1.392443 -0.946484 35 1 0 3.716965 -0.025377 -1.753876 36 6 0 2.690990 1.822656 -2.247592 37 1 0 2.455142 2.792676 -1.799264 38 1 0 3.302883 2.003439 -3.137475 39 1 0 1.760789 1.338816 -2.559683 40 1 0 4.015985 -2.648623 -0.883353 41 1 0 3.624912 -3.107186 0.766517 42 1 0 2.722750 -3.791887 -0.575238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4289458 0.2067044 0.1835461 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 947.6111062908 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8478 LenP2D= 22993. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.48D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010055 0.002651 -0.000948 Ang= 1.20 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.001773620 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8478 LenP2D= 22993. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000165482 0.000217849 -0.000471030 2 12 -0.000481843 0.000309221 0.001942049 3 17 -0.000260704 -0.000466782 0.000198711 4 17 -0.000022215 0.000518902 -0.000355150 5 6 0.000528297 -0.000847142 -0.000335572 6 1 -0.000167867 0.000028161 0.000100029 7 1 -0.000334039 0.000314101 0.000004867 8 1 0.000096595 0.000081904 0.000003979 9 6 0.000205803 -0.000107197 0.000038250 10 8 -0.000935665 -0.000466750 0.000039105 11 8 0.000477992 0.000514843 -0.002068818 12 6 -0.000406943 -0.000152856 0.000119258 13 1 -0.000084312 -0.000006117 -0.000040812 14 1 0.000029479 -0.000010954 0.000190933 15 6 -0.000025477 0.000103759 -0.000038671 16 1 -0.000061307 0.000028233 0.000067131 17 1 -0.000037027 -0.000114354 0.000031627 18 1 -0.000037270 0.000043302 -0.000089857 19 6 0.000474680 0.000168297 -0.000148506 20 1 -0.000194071 0.000136049 -0.000220558 21 1 -0.000187217 -0.000159801 0.000233187 22 6 -0.000430138 -0.000008538 -0.000010296 23 1 0.000071935 -0.000030291 -0.000107370 24 1 0.000055973 0.000095981 0.000073507 25 1 0.000108596 0.000093117 -0.000115885 26 6 0.000913125 -0.000690907 0.001492180 27 1 0.000711688 0.000074121 0.000068065 28 1 -0.000768277 -0.000177027 -0.000017853 29 6 -0.000495744 -0.000076902 -0.000394501 30 1 -0.000231171 0.000079851 0.000093940 31 1 0.000092589 0.000000378 0.000092797 32 1 0.000237968 -0.000078636 -0.000084812 33 6 0.001231676 -0.000006161 0.000299966 34 1 0.000088303 -0.000160203 -0.000111678 35 1 -0.000155848 0.000012903 -0.000313711 36 6 0.000122454 0.000156777 -0.001210882 37 1 -0.000182241 0.000279301 -0.000024959 38 1 0.000064625 0.000241214 0.000394042 39 1 0.000192746 -0.000053835 0.000658752 40 1 -0.000046250 0.000203242 0.000048919 41 1 0.000008933 0.000019259 0.000012828 42 1 -0.000002347 -0.000106313 -0.000043198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068818 RMS 0.000425832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434154 RMS 0.000255971 Search for a local minimum. Step number 18 out of a maximum of 50 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 17 18 DE= -6.20D-04 DEPred=-4.82D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D+00 1.3933D+00 Trust test= 1.29D+00 RLast= 4.64D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00245 0.00265 0.00271 0.00307 Eigenvalues --- 0.00709 0.00770 0.00848 0.01008 0.01245 Eigenvalues --- 0.01370 0.01532 0.01688 0.01805 0.01848 Eigenvalues --- 0.03251 0.03886 0.04309 0.04390 0.04452 Eigenvalues --- 0.04716 0.04883 0.05187 0.05287 0.05315 Eigenvalues --- 0.05332 0.05365 0.05368 0.05382 0.05409 Eigenvalues --- 0.05479 0.05524 0.05559 0.05605 0.05632 Eigenvalues --- 0.05661 0.05672 0.05918 0.06010 0.09264 Eigenvalues --- 0.09693 0.09871 0.09909 0.11064 0.11112 Eigenvalues --- 0.11213 0.11304 0.11800 0.12502 0.12937 Eigenvalues --- 0.13006 0.13121 0.13279 0.13461 0.13983 Eigenvalues --- 0.14263 0.14509 0.15447 0.15574 0.15732 Eigenvalues --- 0.15910 0.15980 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16022 0.16034 Eigenvalues --- 0.16094 0.16128 0.16202 0.16233 0.16577 Eigenvalues --- 0.16701 0.17277 0.19360 0.22529 0.22825 Eigenvalues --- 0.23491 0.24223 0.24505 0.26445 0.28442 Eigenvalues --- 0.28522 0.28784 0.29349 0.31014 0.35947 Eigenvalues --- 0.37060 0.37153 0.37205 0.37214 0.37226 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37238 0.37240 0.37259 0.37281 0.37291 Eigenvalues --- 0.37330 0.37371 0.37513 0.37642 0.38691 Eigenvalues --- 0.40305 0.41525 0.42426 0.52665 0.57201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-5.20894104D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48521 -0.52672 0.04152 Iteration 1 RMS(Cart)= 0.09061525 RMS(Int)= 0.00298844 Iteration 2 RMS(Cart)= 0.00443461 RMS(Int)= 0.00008170 Iteration 3 RMS(Cart)= 0.00001313 RMS(Int)= 0.00008124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76703 -0.00028 -0.00194 -0.00503 -0.00693 4.76010 R2 4.73469 -0.00006 -0.00313 -0.00284 -0.00594 4.72875 R3 3.96247 0.00004 0.00017 0.00068 0.00085 3.96332 R4 3.94056 -0.00011 0.00179 -0.00007 0.00171 3.94227 R5 4.74824 -0.00035 0.00794 0.00157 0.00948 4.75772 R6 4.77218 -0.00066 -0.00363 -0.00561 -0.00927 4.76291 R7 3.96561 0.00003 -0.00125 -0.00024 -0.00150 3.96411 R8 3.96574 -0.00109 0.00148 -0.00625 -0.00477 3.96097 R9 2.07784 0.00019 -0.00099 0.00035 -0.00064 2.07721 R10 2.07709 0.00012 -0.00014 0.00049 0.00035 2.07744 R11 2.07682 -0.00007 0.00089 0.00016 0.00106 2.07788 R12 2.07916 -0.00005 -0.00015 -0.00007 -0.00022 2.07895 R13 2.07780 -0.00002 -0.00016 0.00001 -0.00015 2.07765 R14 2.07579 0.00002 -0.00017 0.00006 -0.00010 2.07568 R15 2.73989 0.00049 -0.00042 0.00078 0.00037 2.74026 R16 2.73756 0.00143 -0.00236 0.00333 0.00097 2.73853 R17 2.74292 0.00032 -0.00037 0.00040 0.00003 2.74295 R18 2.73291 0.00117 -0.00274 0.00159 -0.00115 2.73176 R19 2.07090 -0.00006 0.00008 0.00009 0.00017 2.07107 R20 2.06362 -0.00005 -0.00014 -0.00016 -0.00030 2.06333 R21 2.87600 -0.00010 0.00016 -0.00044 -0.00029 2.87571 R22 2.06794 -0.00006 0.00012 0.00018 0.00030 2.06824 R23 2.06924 0.00007 -0.00002 0.00020 0.00018 2.06942 R24 2.06627 0.00005 -0.00012 0.00015 0.00003 2.06630 R25 2.06157 0.00023 -0.00020 0.00089 0.00069 2.06226 R26 2.06773 0.00029 0.00027 0.00087 0.00114 2.06887 R27 2.87650 0.00009 0.00064 -0.00022 0.00042 2.87692 R28 2.06660 0.00013 -0.00027 0.00048 0.00021 2.06681 R29 2.06898 0.00000 0.00003 -0.00024 -0.00021 2.06876 R30 2.06684 0.00001 -0.00038 0.00020 -0.00018 2.06666 R31 2.06051 0.00041 -0.00032 0.00109 0.00077 2.06128 R32 2.07137 -0.00053 0.00079 -0.00141 -0.00062 2.07075 R33 2.87654 -0.00007 0.00041 0.00070 0.00111 2.87765 R34 2.06624 0.00022 -0.00029 0.00085 0.00056 2.06680 R35 2.06691 -0.00005 0.00000 -0.00031 -0.00031 2.06660 R36 2.06894 0.00010 -0.00055 0.00042 -0.00013 2.06881 R37 2.06964 0.00006 0.00018 0.00019 0.00037 2.07001 R38 2.06650 0.00022 -0.00011 0.00043 0.00032 2.06682 R39 2.87384 0.00059 -0.00084 0.00175 0.00091 2.87475 R40 2.06799 0.00010 -0.00081 0.00030 -0.00050 2.06748 R41 2.06922 0.00011 -0.00002 0.00020 0.00018 2.06940 R42 2.06731 -0.00056 0.00108 -0.00074 0.00033 2.06764 A1 1.51471 -0.00009 0.00205 -0.00119 0.00066 1.51536 A2 2.15753 0.00006 0.00255 0.00206 0.00457 2.16210 A3 1.77197 0.00004 -0.00136 0.00271 0.00136 1.77332 A4 2.22806 0.00024 0.00546 0.00665 0.01197 2.24002 A5 1.71809 -0.00013 -0.01011 -0.00432 -0.01434 1.70375 A6 1.97098 -0.00015 -0.00077 -0.00599 -0.00671 1.96428 A7 1.51100 0.00005 0.00020 -0.00195 -0.00193 1.50907 A8 2.19470 0.00008 -0.00002 -0.00074 -0.00070 2.19400 A9 1.75489 -0.00008 0.00236 -0.00033 0.00207 1.75696 A10 2.23111 -0.00041 -0.00080 -0.00375 -0.00448 2.22663 A11 1.72095 0.00022 0.00025 0.00659 0.00688 1.72783 A12 1.94507 0.00018 -0.00117 0.00146 0.00024 1.94531 A13 1.59085 0.00000 -0.00636 -0.00194 -0.00866 1.58219 A14 1.59264 0.00002 -0.00361 -0.00087 -0.00488 1.58776 A15 2.00635 -0.00018 0.00843 0.00082 0.00924 2.01559 A16 1.95886 0.00034 0.00018 0.00160 0.00168 1.96054 A17 1.94408 -0.00003 -0.00848 -0.00167 -0.01014 1.93394 A18 1.85856 -0.00019 0.00236 -0.00101 0.00126 1.85982 A19 1.83933 0.00008 -0.00022 0.00008 -0.00007 1.83926 A20 1.84525 -0.00003 -0.00264 0.00006 -0.00264 1.84260 A21 1.99062 -0.00029 -0.00145 -0.00298 -0.00443 1.98619 A22 1.95743 0.00001 -0.00016 0.00056 0.00040 1.95784 A23 1.95881 0.00018 0.00067 0.00189 0.00256 1.96137 A24 1.84957 0.00013 0.00052 0.00076 0.00128 1.85085 A25 1.84619 0.00004 0.00013 -0.00012 0.00002 1.84621 A26 1.85075 -0.00007 0.00042 -0.00004 0.00038 1.85113 A27 2.19936 -0.00036 0.00484 0.00010 0.00455 2.20391 A28 2.05884 -0.00049 0.00073 -0.00130 -0.00090 2.05794 A29 2.01345 0.00084 -0.00826 -0.00081 -0.00936 2.00410 A30 2.05562 -0.00023 0.00511 0.00220 0.00719 2.06281 A31 2.14154 0.00054 0.00424 0.00742 0.01156 2.15310 A32 2.03804 -0.00021 -0.00743 -0.00286 -0.01050 2.02754 A33 1.88990 0.00003 -0.00230 -0.00109 -0.00339 1.88651 A34 1.83592 0.00012 0.00164 0.00289 0.00453 1.84046 A35 1.95575 -0.00011 -0.00051 -0.00292 -0.00343 1.95232 A36 1.89368 -0.00007 0.00203 0.00062 0.00265 1.89634 A37 1.94856 0.00011 0.00029 0.00115 0.00142 1.94998 A38 1.93546 -0.00009 -0.00103 -0.00049 -0.00151 1.93395 A39 1.95496 0.00000 0.00047 -0.00173 -0.00126 1.95370 A40 1.91031 0.00015 -0.00094 0.00173 0.00078 1.91109 A41 1.93381 -0.00015 0.00006 -0.00084 -0.00078 1.93304 A42 1.88247 -0.00006 0.00068 0.00082 0.00150 1.88396 A43 1.89233 0.00007 -0.00053 0.00009 -0.00044 1.89189 A44 1.88806 -0.00001 0.00029 0.00001 0.00030 1.88836 A45 1.81539 0.00011 -0.00145 0.00241 0.00096 1.81635 A46 1.89662 -0.00033 0.00031 -0.00318 -0.00287 1.89375 A47 1.97704 0.00039 0.00102 0.00054 0.00156 1.97860 A48 1.88889 0.00002 -0.00002 0.00035 0.00033 1.88923 A49 1.93236 -0.00036 0.00008 -0.00152 -0.00144 1.93092 A50 1.94725 0.00014 -0.00006 0.00140 0.00134 1.94859 A51 1.93582 -0.00010 -0.00069 -0.00062 -0.00131 1.93452 A52 1.90153 0.00011 0.00102 -0.00194 -0.00092 1.90061 A53 1.96397 0.00022 0.00031 0.00354 0.00385 1.96782 A54 1.88612 0.00000 -0.00060 0.00005 -0.00055 1.88557 A55 1.89712 -0.00009 0.00011 -0.00050 -0.00039 1.89673 A56 1.87684 -0.00013 -0.00017 -0.00066 -0.00083 1.87601 A57 1.81762 0.00059 -0.00041 0.00963 0.00924 1.82686 A58 1.91091 -0.00019 0.00433 -0.00637 -0.00207 1.90885 A59 1.97395 -0.00055 -0.00501 -0.00724 -0.01226 1.96169 A60 1.87680 -0.00008 -0.00027 0.00038 0.00010 1.87690 A61 1.92541 -0.00001 0.00000 0.00461 0.00463 1.93004 A62 1.95217 0.00028 0.00144 -0.00004 0.00135 1.95352 A63 1.96615 0.00023 -0.00126 0.00079 -0.00048 1.96567 A64 1.92881 0.00009 -0.00274 -0.00223 -0.00498 1.92383 A65 1.90593 -0.00039 0.00276 0.00033 0.00310 1.90903 A66 1.89767 -0.00009 -0.00063 -0.00026 -0.00091 1.89676 A67 1.87133 0.00012 -0.00042 0.00155 0.00113 1.87246 A68 1.89176 0.00004 0.00252 -0.00010 0.00244 1.89419 A69 1.89535 -0.00009 -0.00130 -0.00114 -0.00246 1.89289 A70 1.84444 -0.00013 0.00496 -0.00006 0.00493 1.84936 A71 1.95152 0.00013 -0.00420 -0.00238 -0.00659 1.94492 A72 1.87407 0.00002 -0.00140 0.00057 -0.00082 1.87325 A73 1.95263 0.00013 -0.00014 0.00114 0.00095 1.95359 A74 1.94088 -0.00008 0.00240 0.00185 0.00427 1.94515 A75 1.95078 0.00009 -0.00087 -0.00141 -0.00228 1.94850 A76 1.90827 0.00040 -0.00091 0.00327 0.00236 1.91063 A77 1.92541 0.00038 -0.00325 0.00200 -0.00126 1.92415 A78 1.88287 -0.00030 0.00338 -0.00018 0.00320 1.88607 A79 1.90250 -0.00041 0.00374 -0.00390 -0.00016 1.90234 A80 1.89266 -0.00018 -0.00196 0.00019 -0.00178 1.89087 D1 -0.27138 -0.00001 -0.01457 -0.01063 -0.02513 -0.29651 D2 2.07129 0.00027 -0.00421 -0.00166 -0.00588 2.06541 D3 -1.98119 0.00014 -0.00469 -0.00590 -0.01057 -1.99177 D4 0.27000 0.00003 0.01512 0.01099 0.02620 0.29620 D5 -2.01778 -0.00011 0.00647 0.00530 0.01173 -2.00605 D6 2.03602 0.00006 0.01432 0.01369 0.02808 2.06410 D7 1.50425 -0.00011 -0.01269 -0.01533 -0.02804 1.47620 D8 -2.67634 -0.00014 -0.01319 -0.01609 -0.02930 -2.70564 D9 -0.59495 -0.00009 -0.01230 -0.01442 -0.02675 -0.62169 D10 -2.76582 0.00007 -0.00049 -0.00760 -0.00805 -2.77387 D11 -0.66322 0.00005 -0.00099 -0.00835 -0.00930 -0.67253 D12 1.41817 0.00010 -0.00010 -0.00669 -0.00675 1.41142 D13 -0.63909 -0.00007 -0.01218 -0.01501 -0.02721 -0.66630 D14 1.46351 -0.00010 -0.01268 -0.01576 -0.02846 1.43505 D15 -2.73828 -0.00005 -0.01179 -0.01410 -0.02591 -2.76419 D16 1.98328 -0.00014 0.00060 -0.00743 -0.00673 1.97655 D17 -1.32907 -0.00007 -0.02300 -0.02231 -0.04552 -1.37458 D18 0.44008 -0.00004 0.00072 -0.00572 -0.00471 0.43536 D19 -2.87228 0.00004 -0.02288 -0.02060 -0.04350 -2.91577 D20 -1.95401 -0.00014 0.00228 -0.00681 -0.00446 -1.95847 D21 1.01682 -0.00007 -0.02132 -0.02169 -0.04324 0.97358 D22 0.26926 0.00004 0.01451 0.01071 0.02517 0.29443 D23 -2.09674 0.00052 0.01544 0.01829 0.03371 -2.06303 D24 1.98181 0.00028 0.01472 0.01708 0.03176 2.01357 D25 -0.27115 -0.00003 -0.01470 -0.01067 -0.02531 -0.29647 D26 2.06740 -0.00014 -0.01505 -0.01621 -0.03122 2.03618 D27 -2.01929 0.00005 -0.01710 -0.00984 -0.02689 -2.04618 D28 -2.74858 -0.00023 -0.02678 -0.03577 -0.06264 -2.81122 D29 -0.62105 -0.00035 -0.01710 -0.03521 -0.05236 -0.67341 D30 1.44420 -0.00018 -0.02618 -0.03520 -0.06140 1.38280 D31 1.47929 0.00009 -0.02612 -0.02683 -0.05295 1.42634 D32 -2.67637 -0.00004 -0.01645 -0.02627 -0.04267 -2.71903 D33 -0.61112 0.00013 -0.02553 -0.02626 -0.05171 -0.66283 D34 -0.62499 -0.00009 -0.02446 -0.03536 -0.05985 -0.68484 D35 1.50254 -0.00021 -0.01478 -0.03480 -0.04957 1.45297 D36 -2.71540 -0.00004 -0.02386 -0.03478 -0.05861 -2.77401 D37 2.22257 0.00008 -0.02196 -0.01395 -0.03570 2.18687 D38 -0.58026 -0.00021 -0.02696 -0.03648 -0.06350 -0.64376 D39 -2.52314 0.00016 -0.02138 -0.01481 -0.03612 -2.55926 D40 0.95723 -0.00013 -0.02637 -0.03733 -0.06393 0.89330 D41 -0.13999 -0.00007 -0.02293 -0.01374 -0.03652 -0.17651 D42 -2.94281 -0.00036 -0.02792 -0.03627 -0.06433 -3.00714 D43 -2.61611 -0.00004 -0.03289 -0.03754 -0.07039 -2.68650 D44 -0.59418 -0.00004 -0.03079 -0.03589 -0.06666 -0.66084 D45 1.51034 -0.00014 -0.03128 -0.03628 -0.06755 1.44279 D46 0.69236 0.00000 -0.01036 -0.02295 -0.03332 0.65903 D47 2.71429 0.00000 -0.00827 -0.02130 -0.02959 2.68470 D48 -1.46438 -0.00010 -0.00876 -0.02169 -0.03048 -1.49486 D49 -2.34619 0.00010 -0.00728 -0.00736 -0.01478 -2.36098 D50 -0.34007 0.00001 -0.00700 -0.00726 -0.01442 -0.35448 D51 1.77406 -0.00010 -0.00329 -0.00639 -0.00986 1.76420 D52 0.64269 0.00007 -0.02752 -0.02057 -0.04792 0.59478 D53 2.64882 -0.00002 -0.02725 -0.02047 -0.04755 2.60127 D54 -1.52024 -0.00013 -0.02353 -0.01960 -0.04299 -1.56323 D55 0.45747 -0.00018 -0.00644 -0.00739 -0.01374 0.44373 D56 2.46677 -0.00024 -0.00704 -0.00718 -0.01413 2.45264 D57 -1.64184 -0.00003 -0.00616 -0.00739 -0.01346 -1.65529 D58 -3.00270 0.00023 0.00046 0.01574 0.01611 -2.98659 D59 -0.99341 0.00017 -0.00014 0.01595 0.01572 -0.97769 D60 1.18117 0.00039 0.00074 0.01574 0.01639 1.19756 D61 -0.22725 0.00047 0.06067 0.09732 0.15794 -0.06931 D62 1.77556 0.00059 0.06205 0.09983 0.16182 1.93739 D63 -2.31791 0.00041 0.06364 0.08949 0.15309 -2.16481 D64 -3.03325 0.00019 0.05339 0.07412 0.12755 -2.90571 D65 -1.03044 0.00031 0.05477 0.07662 0.13143 -0.89900 D66 1.15928 0.00013 0.05635 0.06628 0.12270 1.28198 D67 1.05090 0.00002 -0.02035 0.00093 -0.01942 1.03149 D68 3.13787 0.00005 -0.01983 0.00200 -0.01782 3.12005 D69 -1.06463 0.00004 -0.02003 0.00259 -0.01744 -1.08206 D70 -1.07254 -0.00003 -0.01721 0.00360 -0.01360 -1.08614 D71 1.01443 0.00000 -0.01669 0.00468 -0.01201 1.00242 D72 3.09512 -0.00001 -0.01689 0.00527 -0.01162 3.08349 D73 3.09664 0.00005 -0.01928 0.00237 -0.01691 3.07973 D74 -1.09957 0.00007 -0.01876 0.00344 -0.01532 -1.11489 D75 0.98112 0.00006 -0.01897 0.00403 -0.01493 0.96618 D76 0.96037 0.00009 -0.02071 0.01130 -0.00941 0.95096 D77 3.03436 0.00009 -0.02123 0.00978 -0.01144 3.02292 D78 -1.16906 0.00013 -0.02057 0.00988 -0.01069 -1.17975 D79 -1.07106 -0.00006 -0.01958 0.00893 -0.01065 -1.08172 D80 1.00293 -0.00006 -0.02010 0.00741 -0.01269 0.99024 D81 3.08269 -0.00002 -0.01944 0.00751 -0.01194 3.07076 D82 3.10724 0.00006 -0.01957 0.00858 -0.01100 3.09624 D83 -1.10195 0.00006 -0.02009 0.00706 -0.01303 -1.11498 D84 0.97781 0.00010 -0.01943 0.00715 -0.01228 0.96553 D85 -1.18725 0.00028 -0.00528 0.03651 0.03122 -1.15603 D86 0.93932 0.00039 -0.00898 0.03512 0.02614 0.96547 D87 3.01875 0.00024 -0.00582 0.03386 0.02803 3.04678 D88 3.06823 -0.00010 -0.00162 0.02593 0.02430 3.09253 D89 -1.08838 0.00000 -0.00533 0.02454 0.01922 -1.06916 D90 0.99105 -0.00014 -0.00217 0.02327 0.02110 1.01215 D91 0.98008 -0.00018 -0.00222 0.02237 0.02015 1.00023 D92 3.10665 -0.00007 -0.00593 0.02098 0.01507 3.12172 D93 -1.09711 -0.00021 -0.00277 0.01972 0.01695 -1.08015 D94 1.12000 -0.00005 0.00914 -0.02481 -0.01566 1.10434 D95 -3.07969 -0.00011 0.01221 -0.02377 -0.01156 -3.09125 D96 -0.99977 0.00015 0.00722 -0.02028 -0.01305 -1.01282 D97 -1.01040 -0.00013 0.01402 -0.02243 -0.00841 -1.01882 D98 1.07309 -0.00019 0.01709 -0.02139 -0.00431 1.06878 D99 -3.13018 0.00007 0.01210 -0.01790 -0.00580 -3.13598 D100 -3.10593 -0.00018 0.01425 -0.02521 -0.01096 -3.11689 D101 -1.02243 -0.00024 0.01732 -0.02417 -0.00686 -1.02929 D102 1.05748 0.00001 0.01233 -0.02068 -0.00835 1.04913 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.395289 0.001800 NO RMS Displacement 0.090818 0.001200 NO Predicted change in Energy=-2.653625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.241777 -2.422447 0.183456 2 12 0 -3.045815 -0.259896 -0.354163 3 17 0 -0.543239 -0.006018 -0.460776 4 17 0 -2.619574 -2.367235 0.961122 5 6 0 -4.372283 0.000614 -1.958231 6 1 0 -5.422197 0.170929 -1.680860 7 1 0 -4.080747 0.836699 -2.609766 8 1 0 -4.382075 -0.888353 -2.605288 9 6 0 0.695912 -3.849001 -1.034877 10 8 0 0.665093 -2.248012 2.054076 11 8 0 -3.499471 1.031294 1.233434 12 6 0 0.086568 -2.631848 3.327149 13 1 0 0.552861 -2.023110 4.110186 14 1 0 -0.969752 -2.364001 3.259201 15 6 0 0.250468 -4.120271 3.598247 16 1 0 1.302864 -4.420640 3.608198 17 1 0 -0.178961 -4.363182 4.575899 18 1 0 -0.270093 -4.711829 2.840170 19 6 0 -4.474342 2.082252 1.005417 20 1 0 -5.094566 1.697325 0.194188 21 1 0 -5.099145 2.176536 1.899460 22 6 0 -3.846986 3.413535 0.615776 23 1 0 -3.189976 3.295309 -0.250574 24 1 0 -4.642818 4.114601 0.344450 25 1 0 -3.274339 3.865699 1.430423 26 6 0 -2.658569 1.183745 2.399351 27 1 0 -1.858341 0.455731 2.259927 28 1 0 -2.203318 2.180464 2.391271 29 6 0 -3.409580 0.912062 3.695904 30 1 0 -4.189247 1.653125 3.893735 31 1 0 -3.868829 -0.079985 3.666096 32 1 0 -2.708234 0.945668 4.535844 33 6 0 2.082144 -1.947463 2.095587 34 1 0 2.553880 -2.602023 2.836476 35 1 0 2.477739 -2.227084 1.115012 36 6 0 2.330017 -0.477067 2.396746 37 1 0 1.957622 -0.199759 3.387403 38 1 0 3.406004 -0.275266 2.369723 39 1 0 1.842997 0.150808 1.644587 40 1 0 1.791835 -3.862610 -0.939717 41 1 0 0.358768 -4.871387 -0.811617 42 1 0 0.490703 -3.687508 -2.101789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.581661 0.000000 3 Cl 2.518937 2.517678 0.000000 4 Cl 2.502345 2.520424 3.450841 0.000000 5 C 5.245868 2.097717 4.111446 4.147448 0.000000 6 H 6.085888 2.755527 5.032310 4.612705 1.099210 7 H 5.758630 2.713181 4.224014 5.015124 1.099332 8 H 5.222318 2.692232 4.484875 4.244147 1.099564 9 C 2.097297 5.229299 4.078432 4.143922 6.431075 10 O 2.086159 4.850058 3.579257 3.463784 6.821296 11 O 4.862443 2.096054 3.561695 3.521132 3.465664 12 C 3.167722 5.384240 4.651883 3.604346 7.399085 13 H 4.026180 5.999151 5.115055 4.483232 8.073301 14 H 3.161261 4.668372 4.424955 2.828973 6.662599 15 C 3.845218 6.433469 5.833756 4.273722 8.320214 16 H 4.255296 7.205769 6.281205 5.158392 9.096149 17 H 4.802495 7.025762 6.669758 4.796562 8.906264 18 H 3.507164 6.142321 5.754608 3.814185 7.877801 19 C 6.235586 3.061830 4.686593 4.820794 3.623098 20 H 6.365705 2.885963 4.903563 4.820209 2.834330 21 H 6.905747 3.902714 5.575888 5.260666 4.488290 22 C 6.873362 3.882879 4.875145 5.919721 4.306910 23 H 6.447713 3.559634 4.236527 5.818760 3.894735 24 H 7.882136 4.709002 5.868086 6.818210 4.722332 25 H 7.091695 4.500833 5.101542 6.284777 5.256171 26 C 4.873981 3.133033 3.751064 3.831381 4.829610 27 H 3.899861 2.959001 3.056948 3.199298 4.931521 28 H 5.468901 3.768629 3.958628 4.785410 5.326755 29 C 5.787160 4.231886 5.131936 4.342457 5.807476 30 H 6.779305 4.797054 5.916747 5.217987 6.083568 31 H 5.547198 4.107579 5.300574 3.756199 5.647390 32 H 6.030828 5.047724 5.528030 4.874610 6.770170 33 C 3.046713 5.928332 4.146907 4.854829 7.866898 34 H 3.858298 6.857283 5.215675 5.507877 8.816727 35 H 2.881272 6.044663 4.067254 5.101561 7.831364 36 C 3.911174 6.042702 4.079574 5.489281 8.007174 37 H 4.476938 6.247985 4.593509 5.615649 8.287560 38 H 4.764079 7.003268 4.866286 6.532080 8.905563 39 H 3.619782 5.297562 3.186106 5.169352 7.185580 40 H 2.733343 6.060139 4.533791 5.030891 7.345626 41 H 2.710744 5.750330 4.960697 4.275968 6.887232 42 H 2.712794 5.225866 4.161169 4.560522 6.105038 6 7 8 9 10 6 H 0.000000 7 H 1.762273 0.000000 8 H 1.748857 1.751178 0.000000 9 C 7.349041 6.874048 6.084207 0.000000 10 O 7.540300 7.334157 7.002303 3.479331 0.000000 11 O 3.595861 3.891778 4.381760 6.823764 5.363851 12 C 7.955012 8.040168 7.629047 4.569468 1.450082 13 H 8.605309 8.649080 8.410640 5.461320 2.071416 14 H 7.117187 7.373436 6.943610 4.839294 2.034330 15 C 8.857906 9.048227 8.389850 4.662386 2.462058 16 H 9.709948 9.761453 9.132524 4.717341 2.746336 17 H 9.337919 9.690020 9.017209 5.701807 3.397935 18 H 8.415772 8.660777 7.821789 4.085784 2.750075 19 C 3.430404 3.843939 4.676559 8.128597 6.801813 20 H 2.439884 3.103331 3.876912 8.111841 7.224855 21 H 4.116493 4.813046 5.495497 8.860029 7.268216 22 C 4.274380 4.135075 5.400723 8.723933 7.381102 23 H 4.097595 3.521935 4.946596 8.170461 7.134520 24 H 4.501318 4.448366 5.813647 9.686255 8.460471 25 H 5.286275 5.113537 6.333645 9.019822 7.299693 26 C 5.031060 5.218648 5.684231 6.955214 4.789875 27 H 5.320902 5.366390 5.643237 5.992551 3.704095 28 H 5.566117 5.508250 6.255415 7.516546 5.287048 29 C 5.788739 6.341737 6.625124 7.867851 5.411527 30 H 5.898575 6.555445 6.980946 8.856037 6.493676 31 H 5.573675 6.345996 6.344063 7.559199 5.277821 32 H 6.827388 7.277047 7.560499 8.100000 5.266697 33 C 8.663964 8.238516 8.062634 3.916286 1.449167 34 H 9.576712 9.246873 8.980921 4.471507 2.074848 35 H 8.716442 8.140914 7.917694 3.229171 2.041559 36 C 8.783144 8.239482 8.381031 5.080972 2.454718 37 H 8.960270 8.573342 8.750901 5.870727 2.764730 38 H 9.723346 9.059979 9.261791 5.630939 3.391747 39 H 7.990123 7.325348 7.608733 4.949121 2.703604 40 H 8.298253 7.704531 7.052481 1.100131 3.583193 41 H 7.720109 7.451502 6.446503 1.099447 3.897195 42 H 7.072984 6.451717 5.642051 1.098404 4.401565 11 12 13 14 15 11 O 0.000000 12 C 5.537322 0.000000 13 H 5.833222 1.095964 0.000000 14 H 4.693745 1.091866 1.777282 0.000000 15 C 6.796543 1.521762 2.179818 2.165265 0.000000 16 H 7.643658 2.181316 2.561766 3.084857 1.094467 17 H 7.162278 2.151139 2.495674 2.521065 1.095089 18 H 6.781884 2.165797 3.085353 2.485438 1.093437 19 C 1.451508 6.958094 7.194884 6.093509 8.216926 20 H 2.016918 7.443207 7.814736 6.550020 8.602408 21 H 2.077047 7.214601 7.380346 6.286276 8.435284 22 C 2.485425 7.705261 7.818354 6.974675 9.079784 23 H 2.724671 7.659441 7.830111 7.019666 9.035536 24 H 3.406511 8.762315 8.879602 7.997467 10.116548 25 H 2.850147 7.557207 7.517091 6.889464 8.994411 26 C 1.445586 4.791173 4.850171 4.022182 6.167044 27 H 2.019473 3.801944 3.921990 3.120742 5.213249 28 H 2.083552 5.410896 5.312365 4.788230 6.868560 29 C 2.466993 4.991826 4.948515 4.108048 6.223332 30 H 2.817741 6.079853 6.004094 5.187012 7.289066 31 H 2.699854 4.719327 4.850185 3.713077 5.770365 32 H 3.396954 4.697923 4.430527 3.950449 5.941106 33 C 6.385196 2.442837 2.530422 3.292654 3.214672 34 H 7.239738 2.515806 2.441630 3.556872 2.862006 35 H 6.808678 3.282542 3.566207 4.062203 3.835537 36 C 6.132812 3.246813 2.912801 3.897798 4.363607 37 H 5.994576 3.069125 2.412546 3.642787 4.281266 38 H 7.119258 4.181961 3.771550 4.929627 5.123547 39 H 5.430126 3.695840 3.531225 4.103999 4.959339 40 H 7.528001 4.756980 5.515463 5.244340 4.799512 41 H 7.342335 4.713705 5.689859 4.962208 4.474685 42 H 7.022271 5.545368 6.431385 5.711813 5.721486 16 17 18 19 20 16 H 0.000000 17 H 1.770749 0.000000 18 H 1.774500 1.772742 0.000000 19 C 9.079547 8.528907 8.197656 0.000000 20 H 9.487469 8.949431 8.447131 1.091302 0.000000 21 H 9.350307 8.610427 8.464883 1.094797 1.771332 22 C 9.841231 9.466483 9.152247 1.522403 2.163231 23 H 9.726850 9.540102 9.066018 2.167629 2.525634 24 H 10.901996 10.473967 10.161457 2.143759 2.463712 25 H 9.713748 9.337551 9.197111 2.191191 3.089231 26 C 6.968744 6.454008 6.376279 2.459145 3.325746 27 H 5.965739 5.604103 5.437177 3.326083 4.035095 28 H 7.572899 7.189570 7.172347 2.662289 3.663319 29 C 7.117059 6.248159 6.497446 3.121183 3.964572 30 H 8.193622 7.262485 7.548669 2.933907 3.808964 31 H 6.752114 5.726137 5.923430 3.481541 4.088448 32 H 6.763630 5.880707 6.389609 4.107904 5.010942 33 C 3.001978 4.135244 3.705285 7.772681 8.270729 34 H 2.338367 3.687234 3.525070 8.642402 9.163232 35 H 3.522498 4.857850 4.086650 8.180086 8.578386 36 C 4.251403 5.113274 4.989028 7.401703 8.043860 37 H 4.277066 4.828209 5.061714 7.228526 7.970502 38 H 4.810524 5.867729 5.780838 8.337809 8.993540 39 H 5.004563 5.749523 5.435053 6.636851 7.254320 40 H 4.608038 5.878489 4.388652 8.853807 8.923068 41 H 4.541944 5.438084 3.708973 8.661042 8.596422 42 H 5.813866 6.745109 5.104018 8.221711 8.090931 21 22 23 24 25 21 H 0.000000 22 C 2.178512 0.000000 23 H 3.085324 1.093709 0.000000 24 H 2.526338 1.094742 1.770887 0.000000 25 H 2.530451 1.093630 1.777136 1.764660 0.000000 26 C 2.681778 3.092804 3.429752 4.092649 2.917339 27 H 3.686993 3.925117 4.017347 4.980933 3.784310 28 H 2.937296 2.715601 3.032444 3.725791 2.215926 29 C 2.771414 3.991977 4.615494 4.796809 3.724871 30 H 2.253665 3.736469 4.568436 4.343042 3.435177 31 H 3.118745 4.637846 5.214763 5.406195 4.573846 32 H 3.765901 4.770121 5.353755 5.599333 4.300081 33 C 8.283523 8.129251 7.796563 9.221725 7.932667 34 H 9.070911 9.060328 8.792059 10.154590 8.819102 35 H 8.798659 8.489285 8.030234 9.566246 8.384980 36 C 7.904515 7.514253 7.190929 8.597428 7.155572 37 H 7.593334 7.377756 7.207507 8.452164 6.908772 38 H 8.863974 8.324028 7.944931 9.389153 7.915608 39 H 7.236151 6.639258 6.229795 7.711537 6.327196 40 H 9.592592 9.335852 8.748096 10.329072 9.539939 41 H 9.317294 9.400305 8.922067 10.348929 9.724344 42 H 9.035674 8.753600 8.107659 9.654534 9.148934 26 27 28 29 30 26 C 0.000000 27 H 1.090784 0.000000 28 H 1.095795 1.763792 0.000000 29 C 1.522787 2.162548 2.183113 0.000000 30 H 2.190086 3.088075 2.545466 1.093706 0.000000 31 H 2.160182 2.511248 3.083624 1.093598 1.777121 32 H 2.150291 2.478337 2.525640 1.094767 1.762441 33 C 5.689560 4.618416 5.957549 6.395071 7.451706 34 H 6.456993 5.399071 6.760276 6.974975 8.043249 35 H 6.298011 5.225889 6.554968 7.153724 8.199148 36 C 5.257785 4.293154 5.254867 6.046526 7.019936 37 H 4.919304 4.032672 4.896036 5.489825 6.439996 38 H 6.237679 5.315988 6.123362 7.044195 7.983053 39 H 4.679822 3.764509 4.587996 5.690078 6.610870 40 H 7.511403 6.496890 7.973422 8.446372 9.463558 41 H 7.488609 6.536677 8.157902 8.244178 9.240889 42 H 7.342158 6.458251 7.866284 8.365494 9.293579 31 32 33 34 35 31 H 0.000000 32 H 1.776346 0.000000 33 C 6.431800 6.105144 0.000000 34 H 6.949830 6.569917 1.095400 0.000000 35 H 7.169169 6.975870 1.093715 1.763467 0.000000 36 C 6.339923 5.655431 1.521250 2.181494 2.174218 37 H 5.834342 4.939751 2.176870 2.535728 3.089390 38 H 7.392016 6.600505 2.150348 2.521462 2.499114 39 H 6.063392 5.450219 2.159475 3.082861 2.517482 40 H 8.219786 8.564574 3.600714 4.053323 2.714280 41 H 7.802565 8.475846 4.468914 4.824636 3.897983 42 H 8.080113 8.703889 4.814396 5.460901 4.053265 36 37 38 39 40 36 C 0.000000 37 H 1.094065 0.000000 38 H 1.095080 1.771774 0.000000 39 H 1.094148 1.781416 1.774923 0.000000 40 H 4.783673 5.671677 5.140717 4.773758 0.000000 41 H 5.787008 6.481682 6.366388 5.784316 1.757191 42 H 5.824674 6.666894 6.335361 5.531428 1.753288 41 42 41 H 0.000000 42 H 1.755994 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.768582 -1.289632 -0.037212 2 12 0 -1.801241 -1.250075 0.251044 3 17 0 -0.155538 -1.019985 -1.640364 4 17 0 0.137726 -0.773420 1.789140 5 6 0 -3.243895 -2.760974 0.441702 6 1 0 -4.071960 -2.540098 1.130023 7 1 0 -3.700308 -3.026762 -0.522442 8 1 0 -2.790298 -3.688710 0.819322 9 6 0 3.160634 -2.855330 -0.134338 10 8 0 2.669247 0.589116 -0.142878 11 8 0 -2.681016 0.652325 0.233404 12 6 0 2.736029 1.569738 0.923264 13 1 0 2.825650 2.562385 0.467461 14 1 0 1.774598 1.506865 1.436945 15 6 0 3.881666 1.285384 1.883691 16 1 0 4.850640 1.282253 1.374832 17 1 0 3.909860 2.059015 2.658236 18 1 0 3.745752 0.317071 2.373079 19 6 0 -4.125728 0.738674 0.122833 20 1 0 -4.479899 -0.211723 0.525632 21 1 0 -4.477078 1.541362 0.779206 22 6 0 -4.611470 0.929575 -1.307315 23 1 0 -4.215669 0.146656 -1.960444 24 1 0 -5.704101 0.863318 -1.322474 25 1 0 -4.335521 1.903530 -1.721190 26 6 0 -1.946489 1.865338 -0.047291 27 1 0 -0.910074 1.542353 -0.153748 28 1 0 -2.267505 2.269103 -1.014084 29 6 0 -2.075017 2.892950 1.069121 30 1 0 -3.093966 3.276680 1.172500 31 1 0 -1.767097 2.455514 2.022950 32 1 0 -1.425991 3.747600 0.852666 33 6 0 3.517538 0.871550 -1.283369 34 1 0 4.430580 1.358657 -0.924227 35 1 0 3.806239 -0.101157 -1.691664 36 6 0 2.792530 1.716854 -2.319722 37 1 0 2.524219 2.700201 -1.922209 38 1 0 3.442959 1.867429 -3.187749 39 1 0 1.883662 1.208028 -2.654706 40 1 0 3.989660 -2.669586 -0.833267 41 1 0 3.625299 -3.058596 0.841138 42 1 0 2.704433 -3.801111 -0.456626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4322447 0.2045369 0.1838215 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 946.3829771334 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8463 LenP2D= 22957. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.53D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009866 0.002611 -0.000378 Ang= 1.17 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.002152848 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8463 LenP2D= 22957. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000324551 0.000201056 0.000172746 2 12 -0.000398000 0.000864482 0.002042920 3 17 -0.000718907 -0.000384408 -0.000012473 4 17 -0.000518495 0.000103072 -0.000392249 5 6 0.000917766 -0.001048940 -0.000937021 6 1 -0.000135455 0.000084909 0.000455410 7 1 -0.000421539 0.000335069 0.000065228 8 1 -0.000099474 0.000264886 0.000037573 9 6 -0.000124225 0.000119077 0.000011395 10 8 -0.000364962 -0.000785276 0.000319293 11 8 0.001318976 0.001483104 -0.002793281 12 6 -0.000664015 -0.000253647 -0.000137105 13 1 -0.000356676 -0.000040725 -0.000031426 14 1 0.000097399 0.000146703 0.000208569 15 6 0.000039512 0.000094058 0.000160460 16 1 -0.000073432 0.000108311 0.000198151 17 1 -0.000054451 -0.000199852 -0.000047983 18 1 -0.000046514 0.000036942 -0.000042454 19 6 -0.000363905 -0.000399545 -0.000082330 20 1 -0.000162890 0.000083351 -0.000094238 21 1 -0.000169865 0.000120066 -0.000017186 22 6 -0.000265470 -0.000072175 -0.000414153 23 1 0.000069453 -0.000030939 -0.000085694 24 1 -0.000055008 0.000137607 0.000108406 25 1 0.000057807 -0.000018805 -0.000138130 26 6 0.000386765 -0.000790735 0.002472482 27 1 0.000391894 0.000007819 0.000000995 28 1 -0.000478100 -0.000526429 -0.000106060 29 6 -0.000076715 -0.000323181 -0.000438551 30 1 -0.000090924 0.000073935 -0.000170128 31 1 0.000144936 0.000006342 0.000304029 32 1 0.000260128 -0.000115352 0.000103258 33 6 0.001259440 0.000208250 0.000326017 34 1 0.000168741 0.000018999 -0.000212177 35 1 -0.000333033 0.000266441 -0.000386492 36 6 0.000508212 -0.000247993 -0.001953116 37 1 -0.000171443 0.000339616 0.000092265 38 1 0.000050504 0.000166380 0.000550063 39 1 0.000009218 0.000030344 0.000900530 40 1 0.000033425 0.000099747 -0.000004471 41 1 0.000066094 -0.000034860 0.000003699 42 1 0.000038678 -0.000127708 -0.000036772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793281 RMS 0.000561297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001984924 RMS 0.000362587 Search for a local minimum. Step number 19 out of a maximum of 50 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 18 19 DE= -3.79D-04 DEPred=-2.65D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 5.0454D+00 1.4104D+00 Trust test= 1.43D+00 RLast= 4.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.00244 0.00252 0.00271 0.00286 Eigenvalues --- 0.00692 0.00770 0.00845 0.01046 0.01240 Eigenvalues --- 0.01372 0.01546 0.01659 0.01805 0.01857 Eigenvalues --- 0.03250 0.04157 0.04298 0.04427 0.04477 Eigenvalues --- 0.04755 0.04855 0.05188 0.05277 0.05313 Eigenvalues --- 0.05338 0.05366 0.05385 0.05390 0.05428 Eigenvalues --- 0.05489 0.05512 0.05545 0.05598 0.05638 Eigenvalues --- 0.05660 0.05680 0.05905 0.06012 0.09129 Eigenvalues --- 0.09665 0.09807 0.09904 0.11064 0.11110 Eigenvalues --- 0.11184 0.11254 0.11766 0.12539 0.12933 Eigenvalues --- 0.12960 0.13055 0.13298 0.13510 0.13952 Eigenvalues --- 0.14229 0.14566 0.15461 0.15570 0.15724 Eigenvalues --- 0.15922 0.15984 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16021 0.16033 0.16061 Eigenvalues --- 0.16094 0.16121 0.16187 0.16339 0.16507 Eigenvalues --- 0.16624 0.17284 0.19412 0.22370 0.22931 Eigenvalues --- 0.23553 0.24240 0.24476 0.26509 0.28484 Eigenvalues --- 0.28596 0.28820 0.29328 0.31209 0.36048 Eigenvalues --- 0.37045 0.37154 0.37209 0.37214 0.37226 Eigenvalues --- 0.37229 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37239 0.37241 0.37257 0.37274 0.37288 Eigenvalues --- 0.37345 0.37375 0.37474 0.37644 0.38697 Eigenvalues --- 0.39981 0.41536 0.42347 0.52297 0.59008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-7.59938681D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00399 -1.39924 0.50051 -0.10526 Iteration 1 RMS(Cart)= 0.10561485 RMS(Int)= 0.00588625 Iteration 2 RMS(Cart)= 0.01345488 RMS(Int)= 0.00016933 Iteration 3 RMS(Cart)= 0.00016373 RMS(Int)= 0.00014279 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76010 -0.00019 -0.00537 -0.00642 -0.01178 4.74832 R2 4.72875 0.00035 -0.00359 -0.00084 -0.00443 4.72431 R3 3.96332 -0.00002 0.00067 0.00048 0.00115 3.96447 R4 3.94227 -0.00004 0.00070 0.00352 0.00422 3.94649 R5 4.75772 -0.00071 0.00408 0.00206 0.00614 4.76386 R6 4.76291 -0.00023 -0.00671 -0.00556 -0.01227 4.75064 R7 3.96411 0.00008 -0.00063 0.00003 -0.00060 3.96351 R8 3.96097 -0.00145 -0.00589 -0.01330 -0.01920 3.94177 R9 2.07721 0.00026 -0.00001 -0.00001 -0.00002 2.07718 R10 2.07744 0.00010 0.00041 0.00032 0.00073 2.07817 R11 2.07788 -0.00024 0.00045 -0.00021 0.00025 2.07812 R12 2.07895 0.00003 -0.00011 0.00003 -0.00008 2.07886 R13 2.07765 0.00001 -0.00006 -0.00016 -0.00022 2.07743 R14 2.07568 0.00001 -0.00001 -0.00021 -0.00022 2.07546 R15 2.74026 0.00071 0.00053 0.00063 0.00116 2.74142 R16 2.73853 0.00161 0.00233 0.00224 0.00457 2.74310 R17 2.74295 0.00058 -0.00008 -0.00009 -0.00017 2.74278 R18 2.73176 0.00189 0.00068 0.00258 0.00326 2.73503 R19 2.07107 -0.00020 0.00012 -0.00053 -0.00041 2.07066 R20 2.06333 -0.00007 -0.00023 -0.00014 -0.00037 2.06296 R21 2.87571 -0.00001 -0.00037 0.00001 -0.00036 2.87535 R22 2.06824 -0.00010 0.00023 0.00000 0.00024 2.06848 R23 2.06942 0.00002 0.00016 -0.00010 0.00006 2.06948 R24 2.06630 0.00003 0.00010 -0.00009 0.00002 2.06631 R25 2.06226 0.00013 0.00085 0.00009 0.00094 2.06321 R26 2.06887 0.00010 0.00084 0.00089 0.00173 2.07059 R27 2.87692 0.00006 -0.00027 0.00041 0.00014 2.87706 R28 2.06681 0.00011 0.00038 -0.00021 0.00017 2.06698 R29 2.06876 0.00010 -0.00029 0.00050 0.00021 2.06897 R30 2.06666 -0.00008 0.00017 -0.00044 -0.00027 2.06639 R31 2.06128 0.00028 0.00097 0.00023 0.00121 2.06249 R32 2.07075 -0.00068 -0.00109 -0.00132 -0.00240 2.06835 R33 2.87765 -0.00022 0.00095 -0.00142 -0.00047 2.87718 R34 2.06680 0.00008 0.00073 -0.00029 0.00044 2.06725 R35 2.06660 -0.00007 -0.00035 -0.00008 -0.00043 2.06617 R36 2.06881 0.00024 0.00027 0.00040 0.00067 2.06948 R37 2.07001 -0.00008 0.00022 -0.00040 -0.00017 2.06983 R38 2.06682 0.00016 0.00033 0.00017 0.00050 2.06732 R39 2.87475 0.00027 0.00128 -0.00158 -0.00031 2.87444 R40 2.06748 0.00023 0.00005 0.00043 0.00048 2.06796 R41 2.06940 0.00007 0.00016 -0.00013 0.00002 2.06942 R42 2.06764 -0.00060 -0.00034 -0.00056 -0.00090 2.06674 A1 1.51536 -0.00010 -0.00060 -0.00005 -0.00079 1.51457 A2 2.16210 0.00002 0.00287 0.00243 0.00521 2.16731 A3 1.77332 0.00012 0.00183 0.00108 0.00292 1.77624 A4 2.24002 0.00002 0.00795 0.00822 0.01607 2.25609 A5 1.70375 0.00030 -0.00736 -0.00162 -0.00889 1.69486 A6 1.96428 -0.00026 -0.00579 -0.00960 -0.01530 1.94897 A7 1.50907 0.00011 -0.00186 -0.00080 -0.00279 1.50627 A8 2.19400 -0.00002 -0.00072 -0.00361 -0.00447 2.18953 A9 1.75696 -0.00012 0.00065 -0.00389 -0.00315 1.75381 A10 2.22663 -0.00032 -0.00424 -0.00962 -0.01400 2.21262 A11 1.72783 0.00016 0.00653 0.01476 0.02134 1.74917 A12 1.94531 0.00020 0.00119 0.00561 0.00685 1.95216 A13 1.58219 0.00014 -0.00447 -0.00166 -0.00625 1.57594 A14 1.58776 -0.00007 -0.00257 -0.00123 -0.00391 1.58385 A15 2.01559 -0.00078 0.00359 0.00055 0.00414 2.01972 A16 1.96054 0.00042 0.00159 0.00208 0.00369 1.96423 A17 1.93394 0.00037 -0.00450 -0.00208 -0.00657 1.92737 A18 1.85982 -0.00004 -0.00027 -0.00116 -0.00143 1.85839 A19 1.83926 0.00015 0.00007 0.00064 0.00070 1.83996 A20 1.84260 -0.00010 -0.00088 -0.00013 -0.00098 1.84162 A21 1.98619 -0.00015 -0.00339 -0.00499 -0.00837 1.97782 A22 1.95784 0.00007 0.00047 0.00115 0.00161 1.95945 A23 1.96137 0.00019 0.00209 0.00375 0.00584 1.96721 A24 1.85085 0.00002 0.00090 0.00039 0.00128 1.85213 A25 1.84621 -0.00004 -0.00007 -0.00026 -0.00032 1.84589 A26 1.85113 -0.00010 0.00012 0.00002 0.00013 1.85125 A27 2.20391 -0.00077 0.00136 -0.00010 0.00127 2.20519 A28 2.05794 -0.00120 -0.00139 -0.00346 -0.00484 2.05310 A29 2.00410 0.00198 -0.00363 0.00327 -0.00037 2.00372 A30 2.06281 -0.00111 0.00378 0.00548 0.00826 2.07106 A31 2.15310 -0.00036 0.00844 0.00937 0.01692 2.17002 A32 2.02754 0.00160 -0.00506 -0.00119 -0.00737 2.02017 A33 1.88651 0.00008 -0.00177 -0.00140 -0.00317 1.88333 A34 1.84046 -0.00014 0.00322 0.00161 0.00483 1.84529 A35 1.95232 0.00024 -0.00299 0.00008 -0.00291 1.94941 A36 1.89634 -0.00013 0.00119 -0.00096 0.00023 1.89657 A37 1.94998 -0.00009 0.00117 -0.00009 0.00107 1.95105 A38 1.93395 0.00003 -0.00065 0.00077 0.00012 1.93407 A39 1.95370 -0.00009 -0.00155 -0.00059 -0.00214 1.95156 A40 1.91109 0.00028 0.00127 0.00136 0.00263 1.91372 A41 1.93304 -0.00011 -0.00069 -0.00109 -0.00178 1.93126 A42 1.88396 -0.00011 0.00101 0.00014 0.00116 1.88512 A43 1.89189 0.00012 -0.00005 0.00087 0.00081 1.89270 A44 1.88836 -0.00010 0.00009 -0.00068 -0.00059 1.88777 A45 1.81635 0.00009 0.00232 -0.00204 0.00028 1.81663 A46 1.89375 -0.00004 -0.00318 0.00279 -0.00039 1.89336 A47 1.97860 0.00023 -0.00032 -0.00004 -0.00037 1.97822 A48 1.88923 0.00000 0.00067 -0.00077 -0.00009 1.88913 A49 1.93092 -0.00039 -0.00089 -0.00356 -0.00445 1.92647 A50 1.94859 0.00011 0.00145 0.00327 0.00472 1.95331 A51 1.93452 -0.00005 -0.00084 -0.00099 -0.00184 1.93268 A52 1.90061 0.00005 -0.00210 0.00216 0.00006 1.90067 A53 1.96782 0.00009 0.00370 -0.00042 0.00329 1.97111 A54 1.88557 0.00004 -0.00006 0.00074 0.00067 1.88624 A55 1.89673 -0.00006 -0.00036 -0.00134 -0.00170 1.89504 A56 1.87601 -0.00007 -0.00046 -0.00006 -0.00052 1.87549 A57 1.82686 0.00009 0.00925 -0.00245 0.00686 1.83372 A58 1.90885 -0.00040 -0.00568 0.00305 -0.00267 1.90618 A59 1.96169 0.00039 -0.00822 -0.00626 -0.01451 1.94718 A60 1.87690 0.00002 0.00049 0.00064 0.00112 1.87802 A61 1.93004 -0.00024 0.00475 -0.00066 0.00413 1.93417 A62 1.95352 0.00012 0.00031 0.00544 0.00563 1.95915 A63 1.96567 -0.00022 0.00014 -0.00512 -0.00499 1.96069 A64 1.92383 0.00038 -0.00299 0.00123 -0.00177 1.92206 A65 1.90903 -0.00019 0.00144 0.00152 0.00296 1.91199 A66 1.89676 -0.00001 -0.00044 -0.00020 -0.00066 1.89610 A67 1.87246 0.00021 0.00148 0.00190 0.00339 1.87585 A68 1.89419 -0.00017 0.00050 0.00086 0.00137 1.89556 A69 1.89289 -0.00001 -0.00134 0.00001 -0.00133 1.89156 A70 1.84936 -0.00040 0.00132 -0.00046 0.00086 1.85023 A71 1.94492 0.00058 -0.00358 -0.00249 -0.00607 1.93886 A72 1.87325 0.00018 0.00027 0.00101 0.00126 1.87451 A73 1.95359 -0.00014 0.00097 0.00039 0.00136 1.95494 A74 1.94515 -0.00024 0.00242 0.00159 0.00401 1.94915 A75 1.94850 0.00005 -0.00164 -0.00385 -0.00550 1.94301 A76 1.91063 0.00034 0.00286 0.00212 0.00497 1.91561 A77 1.92415 0.00058 0.00076 0.00252 0.00327 1.92742 A78 1.88607 -0.00035 0.00098 0.00067 0.00166 1.88773 A79 1.90234 -0.00056 -0.00250 -0.00270 -0.00521 1.89714 A80 1.89087 -0.00009 -0.00044 0.00133 0.00087 1.89175 D1 -0.29651 0.00014 -0.01536 -0.00597 -0.02128 -0.31779 D2 2.06541 0.00009 -0.00346 0.00652 0.00302 2.06843 D3 -1.99177 -0.00014 -0.00767 -0.00427 -0.01195 -2.00372 D4 0.29620 -0.00017 0.01605 0.00645 0.02253 0.31873 D5 -2.00605 -0.00011 0.00748 -0.00219 0.00525 -2.00080 D6 2.06410 -0.00007 0.01803 0.00758 0.02565 2.08975 D7 1.47620 -0.00001 -0.01872 -0.02186 -0.04062 1.43559 D8 -2.70564 -0.00005 -0.01967 -0.02413 -0.04383 -2.74947 D9 -0.62169 0.00001 -0.01772 -0.02067 -0.03841 -0.66010 D10 -2.77387 -0.00014 -0.00713 -0.00957 -0.01664 -2.79051 D11 -0.67253 -0.00017 -0.00808 -0.01184 -0.01986 -0.69239 D12 1.41142 -0.00012 -0.00612 -0.00838 -0.01444 1.39698 D13 -0.66630 0.00005 -0.01801 -0.01552 -0.03356 -0.69985 D14 1.43505 0.00002 -0.01895 -0.01779 -0.03677 1.39828 D15 -2.76419 0.00008 -0.01700 -0.01433 -0.03135 -2.79554 D16 1.97655 -0.00017 -0.00682 -0.00853 -0.01546 1.96109 D17 -1.37458 0.00014 -0.02801 -0.00997 -0.03797 -1.41255 D18 0.43536 -0.00014 -0.00496 -0.00829 -0.01320 0.42216 D19 -2.91577 0.00017 -0.02615 -0.00973 -0.03571 -2.95148 D20 -1.95847 -0.00022 -0.00571 -0.01124 -0.01708 -1.97555 D21 0.97358 0.00009 -0.02690 -0.01268 -0.03959 0.93400 D22 0.29443 -0.00010 0.01546 0.00624 0.02170 0.31613 D23 -2.06303 0.00023 0.02359 0.02261 0.04628 -2.01675 D24 2.01357 0.00008 0.02175 0.02125 0.04303 2.05660 D25 -0.29647 0.00014 -0.01547 -0.00592 -0.02135 -0.31782 D26 2.03618 0.00003 -0.02116 -0.01809 -0.03910 1.99709 D27 -2.04618 0.00025 -0.01564 -0.00136 -0.01697 -2.06316 D28 -2.81122 -0.00008 -0.04297 -0.04754 -0.09049 -2.90171 D29 -0.67341 -0.00040 -0.03912 -0.04697 -0.08607 -0.75948 D30 1.38280 -0.00001 -0.04213 -0.04717 -0.08930 1.29350 D31 1.42634 0.00012 -0.03368 -0.03011 -0.06384 1.36250 D32 -2.71903 -0.00020 -0.02983 -0.02953 -0.05942 -2.77845 D33 -0.66283 0.00019 -0.03284 -0.02974 -0.06264 -0.72547 D34 -0.68484 -0.00006 -0.04133 -0.05066 -0.09194 -0.77678 D35 1.45297 -0.00038 -0.03748 -0.05009 -0.08752 1.36546 D36 -2.77401 0.00001 -0.04049 -0.05029 -0.09074 -2.86475 D37 2.18687 0.00026 -0.01833 -0.00615 -0.02412 2.16275 D38 -0.64376 -0.00051 -0.04343 -0.05793 -0.10166 -0.74541 D39 -2.55926 0.00039 -0.01895 -0.00486 -0.02365 -2.58291 D40 0.89330 -0.00039 -0.04405 -0.05664 -0.10118 0.79211 D41 -0.17651 0.00024 -0.01870 -0.00241 -0.02065 -0.19716 D42 -3.00714 -0.00054 -0.04380 -0.05418 -0.09819 -3.10532 D43 -2.68650 0.00013 -0.04401 -0.00872 -0.05276 -2.73926 D44 -0.66084 -0.00006 -0.04187 -0.00967 -0.05157 -0.71241 D45 1.44279 0.00002 -0.04229 -0.00768 -0.05001 1.39278 D46 0.65903 0.00014 -0.02374 -0.00663 -0.03033 0.62871 D47 2.68470 -0.00004 -0.02159 -0.00758 -0.02914 2.65556 D48 -1.49486 0.00004 -0.02202 -0.00559 -0.02758 -1.52244 D49 -2.36098 0.00016 -0.00895 -0.00009 -0.00901 -2.36999 D50 -0.35448 0.00016 -0.00862 0.00084 -0.00775 -0.36223 D51 1.76420 -0.00004 -0.00690 0.00106 -0.00581 1.75839 D52 0.59478 0.00016 -0.02698 -0.00166 -0.02867 0.56611 D53 2.60127 0.00016 -0.02665 -0.00073 -0.02741 2.57386 D54 -1.56323 -0.00004 -0.02493 -0.00051 -0.02547 -1.58870 D55 0.44373 -0.00005 -0.00865 0.01202 0.00364 0.44737 D56 2.45264 -0.00003 -0.00813 0.01136 0.00350 2.45613 D57 -1.65529 0.00025 -0.00889 0.01770 0.00907 -1.64623 D58 -2.98659 0.00036 0.01707 0.06188 0.07868 -2.90791 D59 -0.97769 0.00038 0.01759 0.06122 0.07854 -0.89915 D60 1.19756 0.00066 0.01682 0.06755 0.08411 1.28167 D61 -0.06931 0.00045 0.11110 0.12189 0.23296 0.16365 D62 1.93739 0.00034 0.11386 0.12276 0.23654 2.17393 D63 -2.16481 0.00048 0.10392 0.12762 0.23158 -1.93324 D64 -2.90571 0.00012 0.08501 0.07003 0.15506 -2.75065 D65 -0.89900 0.00001 0.08776 0.07090 0.15863 -0.74037 D66 1.28198 0.00015 0.07782 0.07576 0.15367 1.43565 D67 1.03149 0.00015 -0.00386 0.00796 0.00410 1.03559 D68 3.12005 0.00014 -0.00274 0.00867 0.00593 3.12598 D69 -1.08206 0.00013 -0.00225 0.00802 0.00576 -1.07630 D70 -1.08614 -0.00007 -0.00028 0.00977 0.00949 -1.07665 D71 1.00242 -0.00008 0.00084 0.01048 0.01132 1.01375 D72 3.08349 -0.00009 0.00132 0.00983 0.01116 3.09465 D73 3.07973 0.00014 -0.00216 0.01053 0.00837 3.08811 D74 -1.11489 0.00014 -0.00103 0.01124 0.01020 -1.10468 D75 0.96618 0.00012 -0.00055 0.01059 0.01004 0.97622 D76 0.95096 -0.00005 0.00724 0.00391 0.01115 0.96211 D77 3.02292 0.00000 0.00535 0.00556 0.01091 3.03383 D78 -1.17975 0.00000 0.00569 0.00667 0.01236 -1.16738 D79 -1.08172 -0.00004 0.00511 0.00890 0.01400 -1.06771 D80 0.99024 0.00001 0.00321 0.01055 0.01376 1.00401 D81 3.07076 0.00000 0.00356 0.01166 0.01522 3.08598 D82 3.09624 0.00015 0.00390 0.01010 0.01401 3.11025 D83 -1.11498 0.00020 0.00201 0.01176 0.01377 -1.10122 D84 0.96553 0.00020 0.00235 0.01287 0.01522 0.98075 D85 -1.15603 0.00012 0.03802 0.01744 0.05545 -1.10058 D86 0.96547 0.00022 0.03542 0.01453 0.04995 1.01541 D87 3.04678 0.00012 0.03510 0.01728 0.05238 3.09915 D88 3.09253 -0.00008 0.02846 0.02485 0.05332 -3.13734 D89 -1.06916 0.00002 0.02586 0.02194 0.04782 -1.02134 D90 1.01215 -0.00008 0.02554 0.02469 0.05025 1.06240 D91 1.00023 -0.00002 0.02442 0.02087 0.04528 1.04550 D92 3.12172 0.00009 0.02182 0.01797 0.03978 -3.12169 D93 -1.08015 -0.00002 0.02150 0.02071 0.04221 -1.03795 D94 1.10434 0.00012 -0.02117 0.00037 -0.02080 1.08354 D95 -3.09125 -0.00006 -0.01911 0.00017 -0.01895 -3.11019 D96 -1.01282 0.00039 -0.01741 0.00465 -0.01275 -1.02558 D97 -1.01882 -0.00019 -0.01759 0.00186 -0.01572 -1.03453 D98 1.06878 -0.00037 -0.01553 0.00166 -0.01387 1.05491 D99 -3.13598 0.00008 -0.01383 0.00615 -0.00767 3.13953 D100 -3.11689 -0.00015 -0.02028 -0.00080 -0.02108 -3.13797 D101 -1.02929 -0.00034 -0.01821 -0.00100 -0.01923 -1.04852 D102 1.04913 0.00012 -0.01652 0.00348 -0.01303 1.03610 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.619323 0.001800 NO RMS Displacement 0.110943 0.001200 NO Predicted change in Energy=-3.097831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.251919 -2.387354 0.210755 2 12 0 -3.054628 -0.236284 -0.290895 3 17 0 -0.550790 0.026112 -0.421338 4 17 0 -2.603863 -2.311259 1.054889 5 6 0 -4.383024 -0.049309 -1.903189 6 1 0 -5.445996 0.039234 -1.637703 7 1 0 -4.148854 0.812746 -2.544597 8 1 0 -4.317658 -0.929980 -2.558533 9 6 0 0.674761 -3.819446 -1.010548 10 8 0 0.693778 -2.227921 2.065917 11 8 0 -3.498033 1.108928 1.240362 12 6 0 0.132213 -2.596402 3.351758 13 1 0 0.665812 -2.033952 4.126085 14 1 0 -0.906086 -2.260040 3.328536 15 6 0 0.209135 -4.097271 3.589780 16 1 0 1.241137 -4.461090 3.562543 17 1 0 -0.208142 -4.335916 4.573759 18 1 0 -0.368210 -4.637612 2.834579 19 6 0 -4.453851 2.169709 0.980038 20 1 0 -5.081736 1.771322 0.180614 21 1 0 -5.076841 2.302406 1.871586 22 6 0 -3.802695 3.474483 0.542439 23 1 0 -3.161088 3.313956 -0.328751 24 1 0 -4.586579 4.185002 0.260668 25 1 0 -3.207074 3.939544 1.332798 26 6 0 -2.728532 1.241114 2.459014 27 1 0 -1.833471 0.638175 2.296129 28 1 0 -2.410179 2.282103 2.572913 29 6 0 -3.505667 0.740238 3.668683 30 1 0 -4.411515 1.325394 3.852355 31 1 0 -3.788471 -0.306399 3.527144 32 1 0 -2.878797 0.814882 4.563532 33 6 0 2.124903 -1.985170 2.073439 34 1 0 2.582843 -2.643029 2.819906 35 1 0 2.489633 -2.300737 1.091511 36 6 0 2.429979 -0.519329 2.341674 37 1 0 2.066038 -0.210825 3.326511 38 1 0 3.512203 -0.354808 2.310833 39 1 0 1.963037 0.113178 1.581397 40 1 0 1.772729 -3.803520 -0.944203 41 1 0 0.368484 -4.844300 -0.756785 42 1 0 0.438219 -3.686171 -2.074748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.568463 0.000000 3 Cl 2.512704 2.520927 0.000000 4 Cl 2.499999 2.513931 3.443495 0.000000 5 C 5.196271 2.097400 4.109451 4.126991 0.000000 6 H 6.023584 2.758341 5.044082 4.566463 1.099197 7 H 5.746191 2.716057 4.251246 5.010260 1.099718 8 H 5.130608 2.686753 4.435201 4.231058 1.099695 9 C 2.097905 5.221618 4.078904 4.158129 6.371179 10 O 2.088394 4.855073 3.579951 3.450154 6.802505 11 O 4.880710 2.085894 3.552462 3.540003 3.465060 12 C 3.171303 5.384704 4.645463 3.583717 7.381701 13 H 4.036946 6.048388 5.138389 4.494432 8.110592 14 H 3.188213 4.670343 4.406164 2.838053 6.659383 15 C 3.814996 6.373304 5.802486 4.186701 8.224757 16 H 4.214745 7.152032 6.262371 5.068937 8.998290 17 H 4.778558 6.969529 6.640459 4.713933 8.817908 18 H 3.458560 6.029686 5.690751 3.684746 7.721249 19 C 6.246187 3.059723 4.668271 4.848416 3.638964 20 H 6.373588 2.891707 4.892604 4.855067 2.853968 21 H 6.930518 3.900080 5.560949 5.297973 4.501208 22 C 6.861425 3.876060 4.836840 5.930819 4.328394 23 H 6.423338 3.552038 4.199065 5.819623 3.909417 24 H 7.873222 4.711567 5.835160 6.838373 4.759528 25 H 7.072591 4.482985 5.044580 6.285987 5.269291 26 C 4.934983 3.138637 3.809884 3.821840 4.840594 27 H 4.000489 2.991421 3.066679 3.291405 4.960557 28 H 5.660539 3.867685 4.184778 4.841579 5.418772 29 C 5.685593 4.103083 5.096033 4.117864 5.695516 30 H 6.659428 4.631037 5.904048 4.931396 5.917509 31 H 5.275984 3.888556 5.116997 3.396293 5.468831 32 H 6.008450 4.970043 5.557941 4.707326 6.695372 33 C 3.046412 5.956191 4.174745 4.848196 7.868560 34 H 3.861206 6.873906 5.239240 5.488832 8.806719 35 H 2.880858 6.075512 4.116687 5.093639 7.827552 36 C 3.901655 6.090275 4.100820 5.496035 8.040945 37 H 4.451756 6.269569 4.577150 5.601792 8.304592 38 H 4.765520 7.064440 4.910985 6.543040 8.954659 39 H 3.610727 5.366988 3.215254 5.197277 7.241632 40 H 2.727390 6.037827 4.509790 5.037636 7.273723 41 H 2.712493 5.759215 4.967746 4.305033 6.847116 42 H 2.717857 5.223393 4.182457 4.575946 6.041571 6 7 8 9 10 6 H 0.000000 7 H 1.761634 0.000000 8 H 1.749414 1.750938 0.000000 9 C 7.262672 6.861324 5.972397 0.000000 10 O 7.520214 7.345310 6.941519 3.463806 0.000000 11 O 3.636216 3.851910 4.388683 6.838690 5.421013 12 C 7.934590 8.044677 7.583526 4.562884 1.450697 13 H 8.652951 8.705326 8.410580 5.438112 2.069468 14 H 7.110624 7.379109 6.932927 4.874267 2.038334 15 C 8.741725 8.985039 8.265915 4.632172 2.459981 16 H 9.592352 9.703737 8.990913 4.652488 2.743453 17 H 9.228180 9.628548 8.908318 5.677213 3.397996 18 H 8.225454 8.540211 7.643974 4.067209 2.743223 19 C 3.517932 3.789119 4.706178 8.132348 6.856849 20 H 2.537537 3.035772 3.922215 8.112509 7.273573 21 H 4.192056 4.752149 5.536301 8.880580 7.339051 22 C 4.387983 4.090778 5.411147 8.698321 7.420018 23 H 4.202139 3.484496 4.931590 8.127977 7.162878 24 H 4.640022 4.408313 5.846644 9.662757 8.500980 25 H 5.389719 5.069320 6.331518 8.986759 7.334284 26 C 5.060852 5.218902 5.693395 7.016376 4.888858 27 H 5.374394 5.368808 5.674332 6.090626 3.828118 28 H 5.654727 5.600974 6.347259 7.719258 5.498355 29 C 5.693331 6.246903 6.498244 7.756410 5.386480 30 H 5.732809 6.422834 6.796691 8.717075 6.471585 31 H 5.435301 6.184530 6.140388 7.269979 5.090972 32 H 6.756290 7.220703 7.472528 8.073112 5.316016 33 C 8.671176 8.277356 8.004698 3.870201 1.451586 34 H 9.566978 9.275560 8.915103 4.438143 2.075904 35 H 8.711962 8.184410 7.844808 3.165263 2.044471 36 C 8.841856 8.302477 8.349328 5.020853 2.451474 37 H 9.007586 8.610603 8.712205 5.811014 2.746064 38 H 9.797732 9.144954 9.238414 5.575515 3.392942 39 H 8.078481 7.407323 7.594362 4.882967 2.706755 40 H 8.207173 7.677000 6.925036 1.100086 3.564754 41 H 7.644155 7.456862 6.366171 1.099330 3.862500 42 H 6.978083 6.442225 5.518062 1.098288 4.397376 11 12 13 14 15 11 O 0.000000 12 C 5.600549 0.000000 13 H 5.961770 1.095746 0.000000 14 H 4.735885 1.091670 1.777094 0.000000 15 C 6.809359 1.521571 2.180243 2.165037 0.000000 16 H 7.673158 2.179726 2.557259 3.083820 1.094593 17 H 7.182009 2.152914 2.502648 2.519319 1.095119 18 H 6.734986 2.164355 3.084839 2.487197 1.093445 19 C 1.451418 7.026582 7.333440 6.142049 8.235851 20 H 2.017411 7.504560 7.942365 6.602829 8.605586 21 H 2.077370 7.302292 7.540878 6.350891 8.476414 22 C 2.485109 7.760891 7.946882 7.002674 9.094643 23 H 2.727233 7.702228 7.942975 7.037771 9.035462 24 H 3.406899 8.820956 9.011351 8.030965 10.133010 25 H 2.847031 7.612202 7.647506 6.907413 9.019692 26 C 1.447313 4.869022 5.002675 4.041714 6.197328 27 H 2.026578 3.929473 4.090895 3.213341 5.316975 28 H 2.082176 5.556092 5.522897 4.843998 6.970741 29 C 2.456162 4.946491 5.030565 3.984368 6.099793 30 H 2.775574 6.023001 6.094209 5.041602 7.129140 31 H 2.704973 4.543857 4.814957 3.487736 5.509581 32 H 3.393136 4.708655 4.568531 3.856416 5.883261 33 C 6.471852 2.445101 2.518865 3.292069 3.229618 34 H 7.317731 2.508113 2.398350 3.546549 2.888255 35 H 6.892033 3.279263 3.550512 4.066552 3.830085 36 C 6.245433 3.257950 2.930954 3.890155 4.392220 37 H 6.087089 3.071041 2.433875 3.610098 4.315306 38 H 7.240984 4.187195 3.770492 4.918019 5.152863 39 H 5.561575 3.718591 3.573290 4.112971 4.983739 40 H 7.528971 4.754336 5.483106 5.273963 4.805010 41 H 7.374245 4.689243 5.641709 4.999278 4.413170 42 H 7.033990 5.543303 6.421212 5.747738 5.684045 16 17 18 19 20 16 H 0.000000 17 H 1.771620 0.000000 18 H 1.775130 1.772396 0.000000 19 C 9.114259 8.559442 8.153000 0.000000 20 H 9.500480 8.963816 8.386613 1.091801 0.000000 21 H 9.408563 8.664484 8.441706 1.095711 1.772417 22 C 9.875960 9.496036 9.102509 1.522476 2.160468 23 H 9.745414 9.553797 9.001903 2.166441 2.515564 24 H 10.937072 10.506165 10.112277 2.143948 2.465246 25 H 9.763656 9.379800 9.158716 2.193447 3.089186 26 C 7.034996 6.475166 6.345989 2.454870 3.318101 27 H 6.087653 5.707090 5.501894 3.308185 4.038645 28 H 7.731890 7.256068 7.219456 2.593546 3.622321 29 C 7.042530 6.120472 6.281769 3.189240 3.964058 30 H 8.094434 7.087961 7.276098 2.994138 3.758953 31 H 6.523777 5.491008 5.562125 3.614083 4.145929 32 H 6.768435 5.802002 6.246760 4.142195 4.997768 33 C 3.021367 4.149784 3.718924 7.857388 8.344439 34 H 2.378451 3.705599 3.561922 8.721389 9.230283 35 H 3.511675 4.852421 4.082467 8.258892 8.645058 36 C 4.294340 5.148615 5.003306 7.514792 8.145129 37 H 4.336004 4.872772 5.075825 7.326789 8.057062 38 H 4.856549 5.900087 5.802958 8.461810 9.105715 39 H 5.036865 5.784695 5.438307 6.765162 7.371598 40 H 4.585384 5.886867 4.422502 8.840389 8.906614 41 H 4.423230 5.385690 3.671967 8.687221 8.622649 42 H 5.746671 6.711379 5.065281 8.219210 8.083365 21 22 23 24 25 21 H 0.000000 22 C 2.182623 0.000000 23 H 3.087852 1.093801 0.000000 24 H 2.525783 1.094854 1.771485 0.000000 25 H 2.542940 1.093487 1.776012 1.764298 0.000000 26 C 2.643099 3.132894 3.500773 4.117224 2.962919 27 H 3.670062 3.872714 3.976476 4.929775 3.703218 28 H 2.757419 2.735635 3.169896 3.701921 2.218116 29 C 2.852808 4.163860 4.766785 4.964809 3.972540 30 H 2.306655 3.993093 4.795789 4.594368 3.825261 31 H 3.347631 4.817026 5.326210 5.610661 4.814687 32 H 3.780304 4.908794 5.500863 5.726156 4.506542 33 C 8.383863 8.202938 7.860849 9.295221 8.005045 34 H 9.166646 9.131589 8.853951 10.226060 8.891844 35 H 8.890949 8.558507 8.091512 9.634723 8.452916 36 C 8.033401 7.618006 7.285964 8.700195 7.257805 37 H 7.710633 7.468238 7.287514 8.542833 7.000440 38 H 9.001412 8.443840 8.059780 9.508066 8.034096 39 H 7.378131 6.754367 6.336427 7.824420 6.436841 40 H 9.598313 9.287884 8.682154 10.281488 9.483576 41 H 9.361373 9.396216 8.899339 10.349693 9.711173 42 H 9.047237 8.724104 8.062587 9.625909 9.113235 26 27 28 29 30 26 C 0.000000 27 H 1.091421 0.000000 28 H 1.094522 1.764001 0.000000 29 C 1.522536 2.165771 2.185899 0.000000 30 H 2.186535 3.088757 2.560782 1.093939 0.000000 31 H 2.158512 2.495926 3.083924 1.093371 1.776708 32 H 2.152499 2.503008 2.516923 1.095122 1.765112 33 C 5.840668 4.753972 6.247084 6.455693 7.539836 34 H 6.589955 5.526705 7.017706 7.016899 8.107735 35 H 6.453217 5.364470 6.870599 7.199512 8.270243 36 C 5.451895 4.418019 5.597198 6.211229 7.245081 37 H 5.084149 4.121730 5.178718 5.662641 6.677962 38 H 6.443268 5.437137 6.488189 7.231417 8.245282 39 H 4.904413 3.898710 4.981201 5.886994 6.874709 40 H 7.569119 6.575187 8.179342 8.353797 9.357222 41 H 7.547525 6.650295 8.342271 8.110541 9.064088 42 H 7.406851 6.554778 8.082971 8.254353 9.152391 31 32 33 34 35 31 H 0.000000 32 H 1.777323 0.000000 33 C 6.316607 6.251229 0.000000 34 H 6.823025 6.695289 1.095309 0.000000 35 H 7.023125 7.112106 1.093980 1.764426 0.000000 36 C 6.334020 5.907612 1.521089 2.182241 2.177127 37 H 5.858726 5.199393 2.173006 2.537588 3.089076 38 H 7.401460 6.876606 2.153842 2.521670 2.513769 39 H 6.086200 5.729649 2.161335 3.084598 2.518785 40 H 7.946682 8.561628 3.540705 4.021385 2.629913 41 H 7.498325 8.418845 4.389738 4.747810 3.792780 42 H 7.789029 8.679219 4.790174 5.444740 4.019070 36 37 38 39 40 36 C 0.000000 37 H 1.094318 0.000000 38 H 1.095092 1.773056 0.000000 39 H 1.093673 1.777923 1.775107 0.000000 40 H 4.692002 5.588603 5.051202 4.664268 0.000000 41 H 5.705751 6.405005 6.280827 5.708440 1.757912 42 H 5.787986 6.625815 6.307193 5.488854 1.752946 41 42 41 H 0.000000 42 H 1.755891 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.748406 -1.278781 -0.001140 2 12 0 -1.807120 -1.198392 0.291616 3 17 0 -0.163739 -1.036092 -1.613122 4 17 0 0.129773 -0.644409 1.795410 5 6 0 -3.207313 -2.736292 0.562553 6 1 0 -3.995953 -2.538553 1.302268 7 1 0 -3.717912 -3.011011 -0.371898 8 1 0 -2.707944 -3.654004 0.905720 9 6 0 3.133791 -2.853592 -0.044541 10 8 0 2.687180 0.578975 -0.170947 11 8 0 -2.722723 0.671417 0.163390 12 6 0 2.756364 1.604174 0.853114 13 1 0 2.926781 2.565783 0.356198 14 1 0 1.770040 1.622451 1.320635 15 6 0 3.836363 1.300414 1.880982 16 1 0 4.826498 1.224902 1.420478 17 1 0 3.870193 2.101234 2.627192 18 1 0 3.622985 0.361126 2.398505 19 6 0 -4.165415 0.731514 0.016270 20 1 0 -4.516789 -0.202582 0.459024 21 1 0 -4.542201 1.561988 0.623662 22 6 0 -4.620230 0.835339 -1.432970 23 1 0 -4.207798 0.015404 -2.027956 24 1 0 -5.712232 0.764525 -1.467906 25 1 0 -4.337735 1.782134 -1.901466 26 6 0 -2.015046 1.912803 -0.066547 27 1 0 -0.994999 1.615735 -0.316457 28 1 0 -2.438758 2.411879 -0.943684 29 6 0 -2.032143 2.803679 1.168024 30 1 0 -3.044614 3.113002 1.443568 31 1 0 -1.583825 2.279552 2.016412 32 1 0 -1.452467 3.711998 0.972516 33 6 0 3.581391 0.781098 -1.296396 34 1 0 4.486868 1.278837 -0.932982 35 1 0 3.870796 -0.218073 -1.635061 36 6 0 2.899815 1.573463 -2.401531 37 1 0 2.616142 2.572904 -2.057761 38 1 0 3.581590 1.685516 -3.251150 39 1 0 2.001669 1.053188 -2.746160 40 1 0 3.942279 -2.702372 -0.775068 41 1 0 3.624851 -3.003340 0.927551 42 1 0 2.673416 -3.816364 -0.304081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4372333 0.2021536 0.1844264 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.2317676936 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8452 LenP2D= 22905. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.014389 0.001952 0.001095 Ang= 1.67 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.002745901 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8452 LenP2D= 22905. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.001101774 0.000011314 0.000707768 2 12 -0.000091547 0.001064100 0.001202303 3 17 -0.000834736 -0.000126466 -0.000252772 4 17 -0.000991193 -0.000493736 -0.000176749 5 6 0.000916100 -0.000584796 -0.001073796 6 1 -0.000027163 -0.000010901 0.000693448 7 1 -0.000345715 0.000147648 0.000097878 8 1 -0.000236686 0.000300115 -0.000018201 9 6 -0.000492746 0.000333521 -0.000088558 10 8 0.000326992 -0.000848770 0.000373350 11 8 0.001709020 0.002822047 -0.002038761 12 6 -0.000095996 -0.000189584 -0.000346913 13 1 -0.000521430 0.000001711 0.000252313 14 1 0.000112296 0.000180341 -0.000124476 15 6 0.000206125 0.000124002 0.000164991 16 1 -0.000149795 0.000073773 0.000159284 17 1 -0.000027938 -0.000070275 -0.000034463 18 1 -0.000055103 -0.000045297 0.000053804 19 6 -0.001236713 -0.001184718 -0.000718691 20 1 -0.000473696 0.000213458 0.000152339 21 1 0.000283034 0.000296107 -0.000103738 22 6 0.000106861 -0.000226095 -0.000429480 23 1 -0.000033699 -0.000052457 0.000006673 24 1 -0.000075678 0.000109884 0.000070103 25 1 0.000190893 -0.000247202 0.000143003 26 6 -0.000554903 -0.002502580 0.001950776 27 1 0.000507628 0.000277395 0.000028852 28 1 -0.000506121 0.000042498 -0.000107065 29 6 0.000433833 -0.000040421 -0.000056943 30 1 -0.000019509 0.000230909 -0.000235882 31 1 0.000141410 0.000064897 0.000144788 32 1 0.000104072 -0.000110220 0.000145017 33 6 0.000034299 0.000195024 0.000045300 34 1 0.000254198 0.000040859 -0.000190195 35 1 -0.000449935 0.000457259 -0.000136514 36 6 0.000366528 -0.000283717 -0.001176960 37 1 0.000212355 0.000368830 0.000127335 38 1 0.000039965 0.000008746 0.000475032 39 1 -0.000145208 -0.000042761 0.000425310 40 1 0.000151620 -0.000109804 -0.000129269 41 1 0.000126398 -0.000108073 0.000039800 42 1 0.000040108 -0.000086565 -0.000020042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822047 RMS 0.000598358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795967 RMS 0.000364040 Search for a local minimum. Step number 20 out of a maximum of 50 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 19 20 DE= -5.93D-04 DEPred=-3.10D-04 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-01 DXNew= 5.0454D+00 1.9275D+00 Trust test= 1.91D+00 RLast= 6.43D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00236 0.00246 0.00276 0.00284 Eigenvalues --- 0.00639 0.00770 0.00831 0.01008 0.01237 Eigenvalues --- 0.01372 0.01537 0.01608 0.01803 0.01851 Eigenvalues --- 0.03310 0.03964 0.04372 0.04441 0.04732 Eigenvalues --- 0.04826 0.04869 0.05193 0.05273 0.05315 Eigenvalues --- 0.05356 0.05372 0.05407 0.05426 0.05447 Eigenvalues --- 0.05501 0.05521 0.05570 0.05588 0.05623 Eigenvalues --- 0.05651 0.05679 0.05752 0.06006 0.09100 Eigenvalues --- 0.09633 0.09703 0.09927 0.11051 0.11095 Eigenvalues --- 0.11133 0.11210 0.11760 0.12532 0.12864 Eigenvalues --- 0.12954 0.13008 0.13311 0.13493 0.13926 Eigenvalues --- 0.14179 0.14582 0.15384 0.15548 0.15773 Eigenvalues --- 0.15885 0.15956 0.15986 0.15997 0.16000 Eigenvalues --- 0.16001 0.16006 0.16014 0.16030 0.16038 Eigenvalues --- 0.16085 0.16148 0.16177 0.16248 0.16578 Eigenvalues --- 0.16637 0.17376 0.19463 0.22349 0.23122 Eigenvalues --- 0.23603 0.24112 0.24476 0.26927 0.28503 Eigenvalues --- 0.28566 0.28802 0.29599 0.31169 0.36084 Eigenvalues --- 0.37014 0.37154 0.37199 0.37211 0.37219 Eigenvalues --- 0.37226 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37235 Eigenvalues --- 0.37239 0.37251 0.37267 0.37274 0.37298 Eigenvalues --- 0.37350 0.37375 0.37534 0.37648 0.38628 Eigenvalues --- 0.39787 0.41474 0.42702 0.52354 0.56863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.03819216D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.75431 0.00000 0.00129 0.00322 0.24119 Iteration 1 RMS(Cart)= 0.15699796 RMS(Int)= 0.04532626 Iteration 2 RMS(Cart)= 0.09573998 RMS(Int)= 0.01178108 Iteration 3 RMS(Cart)= 0.03158219 RMS(Int)= 0.00095110 Iteration 4 RMS(Cart)= 0.00084768 RMS(Int)= 0.00078047 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00078047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74832 0.00010 0.00554 -0.02797 -0.02254 4.72578 R2 4.72431 0.00070 0.00475 -0.00416 0.00041 4.72472 R3 3.96447 0.00002 -0.00040 0.00369 0.00328 3.96775 R4 3.94649 0.00006 -0.00396 0.01955 0.01559 3.96208 R5 4.76386 -0.00066 -0.01164 0.02044 0.00896 4.77282 R6 4.75064 0.00042 0.00844 -0.02833 -0.01976 4.73088 R7 3.96351 0.00002 0.00169 -0.00303 -0.00133 3.96218 R8 3.94177 -0.00105 0.00477 -0.05610 -0.05133 3.89044 R9 2.07718 0.00020 0.00130 -0.00108 0.00022 2.07741 R10 2.07817 -0.00002 0.00001 0.00119 0.00119 2.07936 R11 2.07812 -0.00025 -0.00121 0.00055 -0.00067 2.07746 R12 2.07886 0.00014 0.00022 0.00038 0.00060 2.07947 R13 2.07743 0.00007 0.00029 -0.00051 -0.00022 2.07722 R14 2.07546 0.00001 0.00032 -0.00100 -0.00068 2.07479 R15 2.74142 0.00027 0.00048 0.00067 0.00115 2.74257 R16 2.74310 0.00043 0.00190 0.00514 0.00704 2.75014 R17 2.74278 0.00017 0.00175 -0.00330 -0.00155 2.74123 R18 2.73503 0.00147 0.00232 0.00932 0.01164 2.74667 R19 2.07066 -0.00008 -0.00004 -0.00055 -0.00059 2.07007 R20 2.06296 -0.00005 0.00038 -0.00112 -0.00075 2.06221 R21 2.87535 -0.00002 -0.00009 -0.00117 -0.00126 2.87409 R22 2.06848 -0.00017 -0.00029 -0.00006 -0.00035 2.06813 R23 2.06948 -0.00001 0.00007 -0.00033 -0.00027 2.06921 R24 2.06631 0.00002 0.00012 -0.00016 -0.00004 2.06627 R25 2.06321 0.00008 -0.00028 0.00257 0.00229 2.06549 R26 2.07059 -0.00021 -0.00054 0.00289 0.00235 2.07295 R27 2.87706 -0.00022 0.00018 -0.00167 -0.00150 2.87557 R28 2.06698 -0.00002 0.00021 -0.00058 -0.00037 2.06661 R29 2.06897 0.00011 0.00017 0.00066 0.00083 2.06980 R30 2.06639 0.00011 0.00014 0.00036 0.00050 2.06689 R31 2.06249 0.00026 -0.00011 0.00400 0.00390 2.06639 R32 2.06835 -0.00012 -0.00032 -0.00416 -0.00448 2.06387 R33 2.87718 -0.00038 -0.00098 -0.00337 -0.00434 2.87283 R34 2.06725 0.00010 0.00015 0.00140 0.00155 2.06879 R35 2.06617 -0.00012 0.00031 -0.00177 -0.00146 2.06471 R36 2.06948 0.00018 0.00031 0.00152 0.00183 2.07131 R37 2.06983 -0.00005 -0.00013 -0.00078 -0.00091 2.06892 R38 2.06732 -0.00015 0.00014 -0.00064 -0.00050 2.06682 R39 2.87444 0.00011 0.00145 -0.00136 0.00009 2.87453 R40 2.06796 0.00014 0.00080 0.00119 0.00199 2.06996 R41 2.06942 0.00003 0.00012 -0.00057 -0.00045 2.06897 R42 2.06674 -0.00026 -0.00116 -0.00126 -0.00242 2.06432 A1 1.51457 -0.00007 -0.00249 0.00085 -0.00146 1.51311 A2 2.16731 0.00002 -0.00504 0.01362 0.00823 2.17555 A3 1.77624 -0.00001 0.00197 0.00383 0.00579 1.78202 A4 2.25609 -0.00030 -0.01104 0.04006 0.02911 2.28520 A5 1.69486 0.00045 0.01520 -0.02195 -0.00669 1.68817 A6 1.94897 0.00001 0.00464 -0.03924 -0.03448 1.91450 A7 1.50627 0.00013 0.00017 -0.00400 -0.00372 1.50255 A8 2.18953 -0.00003 0.00140 -0.01336 -0.01306 2.17647 A9 1.75381 0.00004 -0.00274 -0.00806 -0.01053 1.74327 A10 2.21262 -0.00017 0.00637 -0.04735 -0.04230 2.17032 A11 1.74917 0.00010 -0.00643 0.06500 0.05881 1.80798 A12 1.95216 -0.00001 -0.00115 0.01993 0.01937 1.97153 A13 1.57594 0.00024 0.01038 -0.01525 -0.00371 1.57223 A14 1.58385 -0.00012 0.00622 -0.00999 -0.00246 1.58139 A15 2.01972 -0.00118 -0.01188 0.00934 -0.00249 2.01723 A16 1.96423 0.00040 -0.00159 0.01168 0.01035 1.97458 A17 1.92737 0.00063 0.01285 -0.02003 -0.00721 1.92016 A18 1.85839 0.00020 -0.00259 -0.00065 -0.00297 1.85542 A19 1.83996 0.00019 0.00010 0.00207 0.00196 1.84191 A20 1.84162 -0.00018 0.00360 -0.00358 0.00020 1.84182 A21 1.97782 0.00020 0.00435 -0.02167 -0.01729 1.96052 A22 1.95945 0.00005 -0.00019 0.00442 0.00417 1.96362 A23 1.96721 0.00008 -0.00265 0.01760 0.01493 1.98215 A24 1.85213 -0.00016 -0.00103 0.00120 0.00016 1.85230 A25 1.84589 -0.00015 -0.00006 -0.00207 -0.00207 1.84382 A26 1.85125 -0.00006 -0.00064 0.00061 -0.00013 1.85113 A27 2.20519 -0.00050 -0.00656 0.00724 0.00135 2.20654 A28 2.05310 -0.00126 0.00065 -0.01666 -0.01548 2.03762 A29 2.00372 0.00180 0.01009 0.00191 0.01241 2.01613 A30 2.07106 -0.00080 -0.00902 0.02725 0.01224 2.08330 A31 2.17002 -0.00064 -0.01016 0.04481 0.02869 2.19871 A32 2.02017 0.00153 0.01021 -0.02327 -0.01906 2.00111 A33 1.88333 0.00021 0.00365 -0.00397 -0.00031 1.88302 A34 1.84529 -0.00051 -0.00315 0.00618 0.00302 1.84831 A35 1.94941 0.00058 0.00166 -0.00239 -0.00072 1.94869 A36 1.89657 -0.00009 -0.00240 -0.00099 -0.00340 1.89317 A37 1.95105 -0.00035 -0.00067 0.00025 -0.00039 1.95066 A38 1.93407 0.00014 0.00073 0.00111 0.00183 1.93590 A39 1.95156 0.00000 0.00023 -0.00432 -0.00409 1.94747 A40 1.91372 0.00006 0.00068 0.00353 0.00422 1.91794 A41 1.93126 0.00007 0.00010 -0.00229 -0.00219 1.92907 A42 1.88512 -0.00007 -0.00121 0.00255 0.00134 1.88646 A43 1.89270 0.00003 0.00030 0.00287 0.00316 1.89587 A44 1.88777 -0.00009 -0.00015 -0.00220 -0.00235 1.88542 A45 1.81663 0.00080 -0.00021 0.02000 0.01981 1.83644 A46 1.89336 0.00035 0.00080 -0.00602 -0.00526 1.88810 A47 1.97822 -0.00122 0.00309 -0.02098 -0.01790 1.96032 A48 1.88913 -0.00019 -0.00121 0.00173 0.00052 1.88965 A49 1.92647 0.00005 -0.00088 -0.00146 -0.00224 1.92423 A50 1.95331 0.00028 -0.00166 0.00814 0.00639 1.95971 A51 1.93268 -0.00004 0.00147 -0.00683 -0.00537 1.92730 A52 1.90067 0.00012 0.00095 0.00471 0.00566 1.90633 A53 1.97111 -0.00035 -0.00223 0.00042 -0.00184 1.96927 A54 1.88624 0.00005 0.00026 0.00392 0.00420 1.89044 A55 1.89504 0.00010 0.00001 -0.00481 -0.00484 1.89020 A56 1.87549 0.00014 -0.00043 0.00309 0.00266 1.87815 A57 1.83372 -0.00005 -0.00244 0.02730 0.02507 1.85878 A58 1.90618 -0.00068 -0.00075 -0.01891 -0.01991 1.88627 A59 1.94718 0.00102 0.00905 -0.03507 -0.02619 1.92099 A60 1.87802 0.00011 -0.00077 0.00357 0.00289 1.88091 A61 1.93417 -0.00019 -0.00255 0.01861 0.01618 1.95034 A62 1.95915 -0.00024 -0.00289 0.00667 0.00323 1.96238 A63 1.96069 -0.00046 0.00347 -0.02050 -0.01702 1.94366 A64 1.92206 0.00016 0.00386 -0.00680 -0.00296 1.91910 A65 1.91199 0.00011 -0.00503 0.01268 0.00765 1.91965 A66 1.89610 0.00017 0.00085 -0.00016 0.00066 1.89676 A67 1.87585 0.00017 -0.00093 0.01017 0.00927 1.88512 A68 1.89556 -0.00015 -0.00262 0.00570 0.00306 1.89862 A69 1.89156 -0.00002 0.00134 -0.00120 0.00020 1.89175 A70 1.85023 -0.00062 -0.00544 -0.00079 -0.00627 1.84396 A71 1.93886 0.00104 0.00663 -0.01235 -0.00570 1.93316 A72 1.87451 0.00027 0.00076 0.00491 0.00565 1.88016 A73 1.95494 -0.00035 -0.00012 0.00292 0.00286 1.95780 A74 1.94915 -0.00036 -0.00357 0.00666 0.00301 1.95216 A75 1.94301 0.00043 0.00257 -0.00788 -0.00529 1.93771 A76 1.91561 0.00004 -0.00043 0.01031 0.00985 1.92546 A77 1.92742 0.00010 0.00345 0.00230 0.00572 1.93313 A78 1.88773 -0.00042 -0.00478 0.00306 -0.00171 1.88603 A79 1.89714 -0.00032 -0.00317 -0.00937 -0.01252 1.88462 A80 1.89175 0.00014 0.00211 0.00165 0.00369 1.89543 D1 -0.31779 0.00026 0.02611 -0.04190 -0.01594 -0.33373 D2 2.06843 -0.00021 0.00644 0.02236 0.02862 2.09705 D3 -2.00372 -0.00019 0.01114 -0.01952 -0.00860 -2.01232 D4 0.31873 -0.00034 -0.02712 0.04540 0.01810 0.33682 D5 -2.00080 -0.00008 -0.01100 -0.00275 -0.01383 -2.01463 D6 2.08975 -0.00037 -0.02595 0.05006 0.02399 2.11373 D7 1.43559 0.00013 0.02657 -0.12058 -0.09406 1.34153 D8 -2.74947 0.00011 0.02827 -0.13146 -0.10325 -2.85272 D9 -0.66010 0.00012 0.02545 -0.11500 -0.08955 -0.74965 D10 -2.79051 -0.00033 0.00429 -0.05352 -0.04911 -2.83963 D11 -0.69239 -0.00036 0.00599 -0.06441 -0.05830 -0.75069 D12 1.39698 -0.00034 0.00317 -0.04794 -0.04460 1.35238 D13 -0.69985 0.00012 0.02332 -0.09719 -0.07399 -0.77384 D14 1.39828 0.00009 0.02502 -0.10808 -0.08318 1.31510 D15 -2.79554 0.00011 0.02220 -0.09162 -0.06948 -2.86502 D16 1.96109 -0.00016 0.00359 -0.04458 -0.04126 1.91984 D17 -1.41255 0.00022 0.03596 -0.08522 -0.04893 -1.46148 D18 0.42216 -0.00018 0.00270 -0.04141 -0.03903 0.38313 D19 -2.95148 0.00020 0.03507 -0.08205 -0.04670 -2.99818 D20 -1.97555 -0.00014 0.00187 -0.05106 -0.04949 -2.02504 D21 0.93400 0.00024 0.03424 -0.09170 -0.05717 0.87683 D22 0.31613 -0.00024 -0.02617 0.04343 0.01738 0.33351 D23 -2.01675 -0.00012 -0.03597 0.11950 0.08417 -1.93258 D24 2.05660 -0.00012 -0.03257 0.10914 0.07685 2.13346 D25 -0.31782 0.00029 0.02630 -0.04202 -0.01579 -0.33361 D26 1.99709 0.00027 0.03250 -0.09277 -0.05957 1.93752 D27 -2.06316 0.00023 0.02882 -0.03093 -0.00240 -2.06555 D28 -2.90171 0.00001 0.05804 -0.26736 -0.20877 -3.11049 D29 -0.75948 -0.00033 0.04440 -0.25095 -0.20615 -0.96563 D30 1.29350 0.00011 0.05685 -0.26130 -0.20413 1.08938 D31 1.36250 0.00001 0.04846 -0.19050 -0.14264 1.21986 D32 -2.77845 -0.00033 0.03481 -0.17409 -0.14002 -2.91847 D33 -0.72547 0.00011 0.04727 -0.18444 -0.13799 -0.86346 D34 -0.77678 0.00002 0.05388 -0.27024 -0.21594 -0.99272 D35 1.36546 -0.00031 0.04024 -0.25383 -0.21332 1.15214 D36 -2.86475 0.00013 0.05269 -0.26418 -0.21130 -3.07604 D37 2.16275 0.00026 0.02718 -0.04121 -0.01318 2.14958 D38 -0.74541 -0.00039 0.06017 -0.29386 -0.23482 -0.98023 D39 -2.58291 0.00042 0.02580 -0.03510 -0.00901 -2.59192 D40 0.79211 -0.00023 0.05879 -0.28774 -0.23065 0.56146 D41 -0.19716 0.00028 0.02821 -0.03149 -0.00144 -0.19860 D42 -3.10532 -0.00037 0.06120 -0.28413 -0.22308 2.95478 D43 -2.73926 0.00027 0.04729 -0.09730 -0.05006 -2.78932 D44 -0.71241 0.00001 0.04465 -0.09723 -0.05262 -0.76503 D45 1.39278 0.00019 0.04448 -0.09334 -0.04889 1.34389 D46 0.62871 0.00024 0.01617 -0.05547 -0.03928 0.58943 D47 2.65556 -0.00001 0.01353 -0.05541 -0.04183 2.61372 D48 -1.52244 0.00017 0.01336 -0.05151 -0.03810 -1.56055 D49 -2.36999 0.00019 0.00964 -0.01315 -0.00321 -2.37320 D50 -0.36223 0.00019 0.00842 -0.00845 0.00027 -0.36196 D51 1.75839 -0.00004 0.00436 -0.00793 -0.00321 1.75518 D52 0.56611 0.00027 0.03740 -0.04807 -0.01102 0.55509 D53 2.57386 0.00027 0.03618 -0.04337 -0.00754 2.56632 D54 -1.58870 0.00004 0.03212 -0.04285 -0.01102 -1.59972 D55 0.44737 0.00003 0.00610 0.04110 0.04826 0.49563 D56 2.45613 0.00036 0.00496 0.05019 0.05622 2.51236 D57 -1.64623 0.00012 0.00563 0.04130 0.04812 -1.59810 D58 -2.90791 0.00037 -0.02815 0.28076 0.25146 -2.65646 D59 -0.89915 0.00070 -0.02929 0.28985 0.25942 -0.63973 D60 1.28167 0.00046 -0.02862 0.28097 0.25132 1.53299 D61 0.16365 0.00060 -0.13379 0.69796 0.56421 0.72786 D62 2.17393 0.00038 -0.13624 0.70734 0.57085 2.74478 D63 -1.93324 0.00030 -0.13410 0.67779 0.54394 -1.38929 D64 -2.75065 0.00024 -0.09794 0.44616 0.34822 -2.40243 D65 -0.74037 0.00002 -0.10039 0.45553 0.35486 -0.38551 D66 1.43565 -0.00006 -0.09825 0.42598 0.32796 1.76360 D67 1.03559 0.00027 0.01747 -0.00472 0.01276 1.04834 D68 3.12598 0.00022 0.01655 -0.00194 0.01462 3.14060 D69 -1.07630 0.00019 0.01686 -0.00384 0.01302 -1.06329 D70 -1.07665 -0.00016 0.01205 0.00190 0.01395 -1.06270 D71 1.01375 -0.00020 0.01113 0.00468 0.01580 1.02955 D72 3.09465 -0.00024 0.01144 0.00277 0.01420 3.10885 D73 3.08811 0.00010 0.01506 0.00221 0.01727 3.10538 D74 -1.10468 0.00005 0.01414 0.00499 0.01913 -1.08555 D75 0.97622 0.00001 0.01445 0.00308 0.01753 0.99375 D76 0.96211 0.00017 0.01067 0.07818 0.08888 1.05099 D77 3.03383 0.00027 0.01248 0.08181 0.09430 3.12813 D78 -1.16738 0.00031 0.01117 0.08915 0.10033 -1.06706 D79 -1.06771 -0.00010 0.00958 0.06716 0.07674 -0.99097 D80 1.00401 0.00001 0.01139 0.07080 0.08217 1.08617 D81 3.08598 0.00004 0.01008 0.07814 0.08819 -3.10902 D82 3.11025 -0.00009 0.01280 0.06052 0.07334 -3.09960 D83 -1.10122 0.00002 0.01461 0.06416 0.07876 -1.02246 D84 0.98075 0.00006 0.01330 0.07150 0.08479 1.06554 D85 -1.10058 0.00025 -0.02733 0.15116 0.12378 -0.97680 D86 1.01541 0.00028 -0.02097 0.13228 0.11127 1.12668 D87 3.09915 0.00026 -0.02497 0.14298 0.11798 -3.06605 D88 -3.13734 -0.00021 -0.02831 0.12732 0.09904 -3.03829 D89 -1.02134 -0.00018 -0.02195 0.10844 0.08653 -0.93481 D90 1.06240 -0.00020 -0.02595 0.11914 0.09324 1.15565 D91 1.04550 -0.00005 -0.02369 0.10526 0.08156 1.12706 D92 -3.12169 -0.00002 -0.01733 0.08638 0.06905 -3.05264 D93 -1.03795 -0.00004 -0.02133 0.09708 0.07576 -0.96218 D94 1.08354 0.00033 -0.00300 -0.01846 -0.02147 1.06208 D95 -3.11019 0.00011 -0.00762 -0.01290 -0.02055 -3.13074 D96 -1.02558 0.00037 -0.00309 -0.00292 -0.00600 -1.03158 D97 -1.03453 -0.00014 -0.00948 -0.01020 -0.01967 -1.05420 D98 1.05491 -0.00036 -0.01410 -0.00464 -0.01875 1.03616 D99 3.13953 -0.00010 -0.00957 0.00533 -0.00420 3.13533 D100 -3.13797 0.00000 -0.00788 -0.02324 -0.03113 3.11409 D101 -1.04852 -0.00021 -0.01251 -0.01768 -0.03021 -1.07873 D102 1.03610 0.00005 -0.00798 -0.00770 -0.01566 1.02044 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 1.468674 0.001800 NO RMS Displacement 0.228206 0.001200 NO Predicted change in Energy=-6.849276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.286123 -2.330972 0.256128 2 12 0 -3.077171 -0.165725 -0.159569 3 17 0 -0.570617 0.078227 -0.351086 4 17 0 -2.602080 -2.219086 1.191492 5 6 0 -4.410314 -0.095568 -1.776337 6 1 0 -5.474821 -0.188577 -1.518131 7 1 0 -4.316590 0.823283 -2.374413 8 1 0 -4.202691 -0.921608 -2.471392 9 6 0 0.636493 -3.768808 -0.964488 10 8 0 0.725062 -2.206010 2.088560 11 8 0 -3.464274 1.270782 1.263448 12 6 0 0.184646 -2.533405 3.395099 13 1 0 0.802571 -2.034387 4.149505 14 1 0 -0.815075 -2.096768 3.423104 15 6 0 0.127033 -4.036800 3.617879 16 1 0 1.120636 -4.491341 3.555644 17 1 0 -0.283166 -4.250883 4.610291 18 1 0 -0.520619 -4.509981 2.874761 19 6 0 -4.400567 2.336857 0.961662 20 1 0 -5.098456 1.909295 0.237221 21 1 0 -4.956943 2.573057 1.877068 22 6 0 -3.713294 3.559930 0.372365 23 1 0 -3.204229 3.299571 -0.559858 24 1 0 -4.465424 4.324967 0.151731 25 1 0 -2.979861 4.003241 1.051958 26 6 0 -2.867802 1.344243 2.586857 27 1 0 -1.807798 1.105776 2.463439 28 1 0 -2.938801 2.377433 2.933667 29 6 0 -3.559102 0.368372 3.525421 30 1 0 -4.638318 0.548205 3.563468 31 1 0 -3.386890 -0.657116 3.190030 32 1 0 -3.161088 0.479193 4.540661 33 6 0 2.170655 -2.048819 2.029528 34 1 0 2.621501 -2.720072 2.767637 35 1 0 2.465307 -2.399797 1.036450 36 6 0 2.564963 -0.597406 2.257080 37 1 0 2.239126 -0.251803 3.244112 38 1 0 3.652598 -0.485498 2.200243 39 1 0 2.108282 0.050335 1.505289 40 1 0 1.733672 -3.685439 -0.952543 41 1 0 0.404961 -4.796970 -0.652156 42 1 0 0.345810 -3.699526 -2.020969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.556831 0.000000 3 Cl 2.500777 2.525669 0.000000 4 Cl 2.500216 2.503471 3.432788 0.000000 5 C 5.112426 2.096695 4.099368 4.072720 0.000000 6 H 5.887311 2.755892 5.048207 4.440458 1.099316 7 H 5.754454 2.723937 4.322184 4.991116 1.100349 8 H 4.976463 2.680053 4.322885 4.202634 1.099342 9 C 2.099642 5.236546 4.078365 4.187869 6.294606 10 O 2.096644 4.865575 3.584466 3.445980 6.764871 11 O 4.907949 2.058732 3.521669 3.595515 3.464418 12 C 3.180526 5.374107 4.628709 3.566584 7.334880 13 H 4.053592 6.091996 5.157916 4.513934 8.127041 14 H 3.219376 4.656345 4.362897 2.861545 6.630590 15 C 3.792349 6.286593 5.759587 4.079153 8.075790 16 H 4.187239 7.080631 6.245304 4.960944 8.851229 17 H 4.758656 6.873612 6.590833 4.603667 8.665392 18 H 3.414719 5.883509 5.608943 3.523361 7.499965 19 C 6.262193 3.044906 4.636079 4.903467 3.662434 20 H 6.413951 2.923823 4.919373 4.917932 2.923598 21 H 6.963728 3.896454 5.516222 5.383310 4.557162 22 C 6.816285 3.816819 4.745740 5.941615 4.297141 23 H 6.394075 3.490652 4.166120 5.821116 3.802819 24 H 7.859961 4.710676 5.784215 6.883152 4.823029 25 H 6.929056 4.342527 4.814428 6.235346 5.181282 26 C 5.060096 3.141129 3.938447 3.836009 4.846633 27 H 4.358779 3.179338 3.241608 3.647388 5.117813 28 H 6.031169 4.006857 4.656634 4.927123 5.519530 29 C 5.356037 3.754553 4.903319 3.613593 5.389660 30 H 6.178169 4.099742 5.664875 4.174977 5.383303 31 H 4.585230 3.399589 4.583844 2.655152 5.101718 32 H 5.875345 4.745010 5.549820 4.337065 6.464935 33 C 3.043077 5.989814 4.207876 4.848742 7.849137 34 H 3.861782 6.896963 5.267498 5.479144 8.773947 35 H 2.860770 6.094309 4.157246 5.072978 7.777879 36 C 3.890727 6.153066 4.134111 5.519389 8.073090 37 H 4.430336 6.313118 4.574824 5.614332 8.333328 38 H 4.764335 7.138680 4.966147 6.568402 8.998655 39 H 3.600584 5.450446 3.259357 5.237963 7.299483 40 H 2.715702 6.013435 4.453839 5.054288 7.163406 41 H 2.717301 5.815180 4.980958 4.368847 6.823037 42 H 2.730833 5.260167 4.230811 4.604527 5.972359 6 7 8 9 10 6 H 0.000000 7 H 1.760278 0.000000 8 H 1.750530 1.751292 0.000000 9 C 7.104417 6.899871 5.813348 0.000000 10 O 7.450960 7.383292 6.835613 3.430931 0.000000 11 O 3.729505 3.763075 4.393275 6.868585 5.506308 12 C 7.852873 8.050823 7.500823 4.553723 1.451304 13 H 8.656486 8.771180 8.374199 5.402660 2.069531 14 H 7.054801 7.375534 6.899422 4.914645 2.040825 15 C 8.518696 8.903581 8.095070 4.618383 2.459318 16 H 9.367872 9.642315 8.798067 4.603048 2.744367 17 H 9.000732 9.528996 8.751971 5.670656 3.399582 18 H 7.906715 8.390884 7.417239 4.077754 2.734614 19 C 3.698812 3.664336 4.737363 8.146237 6.941154 20 H 2.761155 2.934513 4.019078 8.159326 7.367262 21 H 4.407062 4.641858 5.629448 8.920775 7.427611 22 C 4.552829 3.924027 5.330164 8.626600 7.475988 23 H 4.270955 3.265266 4.740174 8.054618 7.263943 24 H 4.917255 4.320341 5.871657 9.632482 8.564235 25 H 5.513757 4.861995 6.177657 8.806181 7.304505 26 C 5.098726 5.194669 5.701043 7.143909 5.075557 27 H 5.565546 5.456982 5.847937 6.441026 4.186149 28 H 5.730123 5.699947 6.457225 8.108923 5.928411 29 C 5.423798 5.965633 6.167660 7.408008 5.200585 30 H 5.202426 5.952950 6.226529 8.183070 6.207005 31 H 5.171631 5.832577 5.726010 6.567364 4.529952 32 H 6.519835 7.019390 7.226069 7.922992 5.322150 33 C 8.631320 8.350331 7.883428 3.778380 1.455312 34 H 9.504037 9.334514 8.789284 4.355326 2.078915 35 H 8.629079 8.247203 7.678034 3.036858 2.042777 36 C 8.891427 8.415751 8.262246 4.914803 2.449743 37 H 9.065755 8.700634 8.637860 5.714024 2.728849 38 H 9.860235 9.281613 9.149860 5.467407 3.397514 39 H 8.167105 7.545099 7.522437 4.780358 2.710092 40 H 8.031830 7.678278 6.722059 1.100406 3.529066 41 H 7.520574 7.539659 6.289556 1.099216 3.785111 42 H 6.816110 6.505282 5.348698 1.097929 4.388923 11 12 13 14 15 11 O 0.000000 12 C 5.685982 0.000000 13 H 6.120410 1.095436 0.000000 14 H 4.798203 1.091274 1.774353 0.000000 15 C 6.827243 1.520903 2.179137 2.165463 0.000000 16 H 7.712173 2.176089 2.547638 3.081968 1.094407 17 H 7.197888 2.155289 2.510778 2.516457 1.094978 18 H 6.684209 2.162175 3.082916 2.492184 1.093425 19 C 1.450598 7.117953 7.506181 6.210594 8.257006 20 H 2.032582 7.590846 8.104363 6.674259 8.607591 21 H 2.073767 7.403804 7.717804 6.430595 8.518653 22 C 2.469057 7.839617 8.121342 7.050171 9.109982 23 H 2.740083 7.819832 8.166005 7.119867 9.075964 24 H 3.400921 8.898306 9.174712 8.078713 10.150073 25 H 2.783113 7.630999 7.768817 6.893383 8.993275 26 C 1.453473 5.000685 5.227681 4.093110 6.244011 27 H 2.052101 4.252231 4.417858 3.487512 5.614480 28 H 2.071335 5.838251 5.911030 4.976769 7.142119 29 C 2.437182 4.738454 5.018657 3.690131 5.744709 30 H 2.681528 5.725876 6.051156 4.651104 6.613154 31 H 2.726627 4.039603 4.513209 2.956544 4.894178 32 H 3.385064 4.645642 4.709742 3.659000 5.661930 33 C 6.584759 2.458423 2.523126 3.295291 3.263635 34 H 7.431431 2.523255 2.385002 3.553619 2.946024 35 H 6.977435 3.283670 3.548145 4.068028 3.848516 36 C 6.389767 3.272474 2.958413 3.877158 4.429977 37 H 6.226561 3.073987 2.461917 3.572685 4.350499 38 H 7.389991 4.200988 3.784354 4.904251 5.201062 39 H 5.709760 3.734632 3.611485 4.102936 5.009297 40 H 7.516208 4.756959 5.442777 5.307191 4.857314 41 H 7.447022 4.642471 5.553910 5.038584 4.346067 42 H 7.071640 5.542527 6.407501 5.792618 5.653160 16 17 18 19 20 16 H 0.000000 17 H 1.772219 0.000000 18 H 1.776983 1.770757 0.000000 19 C 9.156239 8.582762 8.098959 0.000000 20 H 9.521406 8.958714 8.313862 1.093011 0.000000 21 H 9.468912 8.710962 8.416994 1.096956 1.774740 22 C 9.915801 9.525471 9.032088 1.521684 2.159059 23 H 9.815300 9.605853 8.943571 2.161727 2.481189 24 H 10.978067 10.531631 10.051501 2.147737 2.498701 25 H 9.759120 9.384267 9.046846 2.191665 3.088179 26 C 7.134439 6.486915 6.313802 2.444567 3.288751 27 H 6.410644 5.968859 5.776049 3.239343 4.053408 28 H 8.002870 7.334715 7.299832 2.455037 3.486271 29 C 6.746679 5.765954 5.783949 3.340038 3.944149 30 H 7.652623 6.564636 6.558583 3.166259 3.623288 31 H 5.928975 4.956351 4.812429 3.867433 4.270246 32 H 6.633974 5.537229 5.885503 4.218585 4.931347 33 C 3.065531 4.186963 3.743620 7.972168 8.468707 34 H 2.451723 3.765083 3.617757 8.839882 9.350496 35 H 3.539638 4.873701 4.092434 8.341565 8.741713 36 C 4.351445 5.195896 5.021014 7.668547 8.312122 37 H 4.395652 4.921488 5.087700 7.483064 8.218992 38 H 4.928967 5.956232 5.836709 8.622832 9.282749 39 H 5.079982 5.818981 5.439031 6.920176 7.549888 40 H 4.620503 5.944114 4.517738 8.806879 8.910362 41 H 4.279157 5.335268 3.657623 8.751514 8.720813 42 H 5.685591 6.683803 5.037431 8.237846 8.136235 21 22 23 24 25 21 H 0.000000 22 C 2.187399 0.000000 23 H 3.088436 1.093605 0.000000 24 H 2.507502 1.095290 1.774376 0.000000 25 H 2.575866 1.093753 1.772975 1.766583 0.000000 26 C 2.525528 3.244703 3.719987 4.167367 3.072253 27 H 3.523331 3.745180 3.987866 4.771809 3.429477 28 H 2.286388 2.925476 3.622914 3.723255 2.487120 29 C 3.087339 4.489051 5.040572 5.278053 4.434615 30 H 2.654335 4.484340 5.160276 5.092521 4.582078 31 H 3.823997 5.082249 5.454392 5.934277 5.143534 32 H 3.834592 5.212540 5.828524 5.979463 4.962137 33 C 8.496331 8.296090 8.012464 9.390890 8.006927 34 H 9.286719 9.236092 9.013737 10.329572 8.917497 35 H 8.973612 8.610137 8.196013 9.697433 8.405295 36 C 8.171617 7.762223 7.510336 8.836775 7.305022 37 H 7.850608 7.629386 7.530773 8.686807 7.081578 38 H 9.142396 8.600174 8.304275 9.656048 8.090540 39 H 7.511309 6.891409 6.560880 7.957274 6.459115 40 H 9.588524 9.160796 8.563144 10.188956 9.238572 41 H 9.458556 9.372697 8.865030 10.371915 9.581479 42 H 9.091709 8.654714 7.982793 9.605263 8.935076 26 27 28 29 30 26 C 0.000000 27 H 1.093484 0.000000 28 H 1.092154 1.765614 0.000000 29 C 1.520238 2.176841 2.184324 0.000000 30 H 2.173057 3.087523 2.575090 1.094758 0.000000 31 H 2.153766 2.475733 3.078148 1.092597 1.777168 32 H 2.156776 2.557118 2.497030 1.096088 1.772535 33 C 6.099962 5.095865 6.820243 6.396142 7.447122 34 H 6.832554 5.860746 7.545137 6.950726 8.001248 35 H 6.698033 5.708307 7.458266 7.081754 8.095556 36 C 5.778727 4.697281 6.292762 6.328159 7.409881 37 H 5.390738 4.339362 5.815512 5.838082 6.931179 38 H 6.783291 5.693624 7.223629 7.381993 8.465590 39 H 5.254085 4.167457 5.738353 6.025059 7.071110 40 H 7.681056 6.867801 8.584466 8.031128 8.883713 41 H 7.675720 7.031760 8.689703 7.736066 8.472134 42 H 7.549766 6.916565 8.500971 7.909398 8.606434 31 32 33 34 35 31 H 0.000000 32 H 1.779435 0.000000 33 C 5.845504 6.412809 0.000000 34 H 6.366709 6.842313 1.094828 0.000000 35 H 6.474802 7.226645 1.093713 1.767479 0.000000 36 C 6.024825 6.257912 1.521137 2.183936 2.179101 37 H 5.640856 5.601580 2.170062 2.542753 3.088496 38 H 7.110804 7.268734 2.160849 2.525553 2.535471 39 H 5.791007 6.096201 2.164524 3.087405 2.520004 40 H 7.249263 8.454474 3.429611 3.944606 2.478762 41 H 6.802862 8.217052 4.226280 4.574008 3.583693 42 H 7.095338 8.533171 4.739348 5.391554 3.940733 36 37 38 39 40 36 C 0.000000 37 H 1.095373 0.000000 38 H 1.094853 1.772619 0.000000 39 H 1.092390 1.769720 1.776229 0.000000 40 H 4.530858 5.445847 4.884871 4.487458 0.000000 41 H 5.546675 6.261279 6.105090 5.572454 1.758183 42 H 5.731447 6.572101 6.251676 5.440796 1.751540 41 42 41 H 0.000000 42 H 1.755429 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.702567 -1.267589 0.073267 2 12 0 -1.836067 -1.064084 0.369412 3 17 0 -0.192068 -1.077680 -1.547899 4 17 0 0.110832 -0.428949 1.809396 5 6 0 -3.173272 -2.618806 0.806283 6 1 0 -3.844118 -2.442265 1.659097 7 1 0 -3.818376 -2.885966 -0.044148 8 1 0 -2.617711 -3.534691 1.053387 9 6 0 3.079460 -2.852039 0.119978 10 8 0 2.718182 0.542480 -0.223541 11 8 0 -2.779834 0.730512 0.012891 12 6 0 2.787540 1.654281 0.706712 13 1 0 3.062315 2.550556 0.139996 14 1 0 1.774912 1.785594 1.091707 15 6 0 3.767009 1.379665 1.837364 16 1 0 4.780173 1.209989 1.459959 17 1 0 3.797382 2.235293 2.519973 18 1 0 3.455779 0.501320 2.409398 19 6 0 -4.219476 0.754397 -0.163447 20 1 0 -4.593661 -0.093396 0.416127 21 1 0 -4.604420 1.676731 0.288693 22 6 0 -4.625234 0.614477 -1.623347 23 1 0 -4.262548 -0.333220 -2.031146 24 1 0 -5.718027 0.624916 -1.696534 25 1 0 -4.243892 1.426162 -2.249479 26 6 0 -2.133642 2.027610 -0.099167 27 1 0 -1.224234 1.871875 -0.686049 28 1 0 -2.791175 2.685436 -0.671632 29 6 0 -1.824145 2.577355 1.283987 30 1 0 -2.726013 2.632775 1.902094 31 1 0 -1.095122 1.936412 1.785472 32 1 0 -1.407599 3.587804 1.200963 33 6 0 3.665532 0.588600 -1.327322 34 1 0 4.576299 1.087247 -0.980187 35 1 0 3.918042 -0.453447 -1.543164 36 6 0 3.054219 1.284602 -2.533860 37 1 0 2.781146 2.318089 -2.294739 38 1 0 3.768721 1.305502 -3.363169 39 1 0 2.151826 0.765241 -2.864415 40 1 0 3.832860 -2.774891 -0.678352 41 1 0 3.639251 -2.895310 1.064984 42 1 0 2.616478 -3.839786 -0.004330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4483603 0.1991777 0.1865850 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.4378496743 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8456 LenP2D= 22865. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.65D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 0.030681 0.001255 0.004423 Ang= 3.56 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.001365408 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8456 LenP2D= 22865. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.002393289 -0.000527601 0.001416270 2 12 0.001093408 0.000503527 -0.002070807 3 17 -0.001049280 0.000499603 -0.000425682 4 17 -0.000685597 -0.002914107 -0.001296187 5 6 0.000347461 0.000611229 -0.000732366 6 1 0.000085873 -0.000097409 0.000804448 7 1 -0.000081624 -0.000190303 0.000083075 8 1 -0.000333319 0.000122585 -0.000264440 9 6 -0.000734626 0.000507583 -0.000155034 10 8 0.000471432 -0.000879009 -0.000286388 11 8 0.000635451 0.003361023 0.002213172 12 6 0.001319886 0.000441129 -0.000509319 13 1 -0.000257102 0.000142154 0.000418545 14 1 -0.000040171 -0.000040195 -0.000526959 15 6 0.000311812 0.000095307 -0.000231811 16 1 -0.000079671 -0.000189973 0.000018943 17 1 0.000059195 0.000196855 0.000174923 18 1 0.000023970 -0.000171008 0.000076751 19 6 -0.002191270 -0.000730155 -0.002348611 20 1 -0.000195038 0.000095992 0.000352811 21 1 0.000509589 -0.000124799 -0.000726924 22 6 -0.000198367 0.000076932 0.000082013 23 1 -0.000016013 0.000246486 0.000008554 24 1 0.000000509 -0.000107307 -0.000461205 25 1 0.000228708 -0.001015400 0.001214147 26 6 0.000209267 -0.002864435 -0.001212000 27 1 -0.000012752 -0.000233878 -0.000374637 28 1 -0.000115881 0.001316278 0.000648534 29 6 0.000901221 0.000932887 0.002175240 30 1 0.000197748 0.000710270 0.000186858 31 1 -0.001392255 0.000436105 0.001178855 32 1 0.000028803 -0.000119198 -0.000136995 33 6 -0.002411125 0.000623691 0.000157845 34 1 0.000356862 -0.000153159 0.000037993 35 1 0.000208090 0.000382847 0.000226786 36 6 -0.000414310 0.000178899 0.001284138 37 1 0.000799017 -0.000080389 0.000074813 38 1 0.000116567 -0.000426498 0.000012941 39 1 -0.000228730 -0.000166208 -0.000916313 40 1 0.000165727 -0.000363407 -0.000310974 41 1 0.000104697 -0.000195775 0.000162875 42 1 -0.000131452 0.000108830 -0.000023875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361023 RMS 0.000879018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006523667 RMS 0.001098050 Search for a local minimum. Step number 21 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 20 DE= 1.38D-03 DEPred=-6.85D-04 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.50D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62011. Iteration 1 RMS(Cart)= 0.11253902 RMS(Int)= 0.01682369 Iteration 2 RMS(Cart)= 0.04536691 RMS(Int)= 0.00127491 Iteration 3 RMS(Cart)= 0.00180905 RMS(Int)= 0.00020553 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00020552 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72578 0.00066 0.01398 0.00000 0.01398 4.73976 R2 4.72472 0.00087 -0.00025 0.00000 -0.00023 4.72449 R3 3.96775 -0.00011 -0.00204 0.00000 -0.00204 3.96571 R4 3.96208 0.00011 -0.00967 0.00000 -0.00967 3.95242 R5 4.77282 -0.00033 -0.00556 0.00000 -0.00557 4.76725 R6 4.73088 0.00228 0.01226 0.00000 0.01225 4.74312 R7 3.96218 0.00009 0.00083 0.00000 0.00083 3.96301 R8 3.89044 0.00360 0.03183 0.00000 0.03183 3.92227 R9 2.07741 0.00012 -0.00014 0.00000 -0.00014 2.07727 R10 2.07936 -0.00021 -0.00074 0.00000 -0.00074 2.07862 R11 2.07746 0.00001 0.00041 0.00000 0.00041 2.07787 R12 2.07947 0.00013 -0.00038 0.00000 -0.00038 2.07909 R13 2.07722 0.00021 0.00013 0.00000 0.00013 2.07735 R14 2.07479 0.00007 0.00042 0.00000 0.00042 2.07521 R15 2.74257 -0.00113 -0.00071 0.00000 -0.00071 2.74186 R16 2.75014 -0.00156 -0.00437 0.00000 -0.00437 2.74578 R17 2.74123 0.00045 0.00096 0.00000 0.00096 2.74219 R18 2.74667 0.00219 -0.00722 0.00000 -0.00722 2.73945 R19 2.07007 0.00021 0.00036 0.00000 0.00036 2.07044 R20 2.06221 0.00001 0.00046 0.00000 0.00046 2.06267 R21 2.87409 0.00006 0.00078 0.00000 0.00078 2.87487 R22 2.06813 0.00001 0.00022 0.00000 0.00022 2.06835 R23 2.06921 0.00010 0.00017 0.00000 0.00017 2.06937 R24 2.06627 0.00001 0.00002 0.00000 0.00002 2.06630 R25 2.06549 -0.00015 -0.00142 0.00000 -0.00142 2.06407 R26 2.07295 -0.00089 -0.00146 0.00000 -0.00146 2.07149 R27 2.87557 -0.00097 0.00093 0.00000 0.00093 2.87649 R28 2.06661 -0.00007 0.00023 0.00000 0.00023 2.06684 R29 2.06980 0.00002 -0.00051 0.00000 -0.00051 2.06929 R30 2.06689 0.00050 -0.00031 0.00000 -0.00031 2.06658 R31 2.06639 0.00008 -0.00242 0.00000 -0.00242 2.06397 R32 2.06387 0.00146 0.00278 0.00000 0.00278 2.06665 R33 2.87283 0.00096 0.00269 0.00000 0.00269 2.87553 R34 2.06879 -0.00007 -0.00096 0.00000 -0.00096 2.06783 R35 2.06471 -0.00099 0.00091 0.00000 0.00091 2.06562 R36 2.07131 -0.00013 -0.00113 0.00000 -0.00113 2.07017 R37 2.06892 0.00026 0.00056 0.00000 0.00056 2.06949 R38 2.06682 -0.00027 0.00031 0.00000 0.00031 2.06713 R39 2.87453 -0.00033 -0.00006 0.00000 -0.00006 2.87448 R40 2.06996 -0.00020 -0.00124 0.00000 -0.00124 2.06872 R41 2.06897 0.00007 0.00028 0.00000 0.00028 2.06925 R42 2.06432 0.00063 0.00150 0.00000 0.00150 2.06582 A1 1.51311 -0.00013 0.00090 0.00000 0.00099 1.51411 A2 2.17555 0.00002 -0.00511 0.00000 -0.00499 2.17056 A3 1.78202 0.00008 -0.00359 0.00000 -0.00359 1.77843 A4 2.28520 -0.00081 -0.01805 0.00000 -0.01798 2.26722 A5 1.68817 0.00080 0.00415 0.00000 0.00408 1.69225 A6 1.91450 0.00027 0.02138 0.00000 0.02131 1.93581 A7 1.50255 -0.00021 0.00231 0.00000 0.00241 1.50496 A8 2.17647 0.00073 0.00810 0.00000 0.00834 2.18481 A9 1.74327 0.00075 0.00653 0.00000 0.00644 1.74972 A10 2.17032 -0.00091 0.02623 0.00000 0.02651 2.19684 A11 1.80798 0.00381 -0.03647 0.00000 -0.03655 1.77143 A12 1.97153 -0.00287 -0.01201 0.00000 -0.01213 1.95940 A13 1.57223 0.00078 0.00230 0.00000 0.00224 1.57448 A14 1.58139 0.00019 0.00153 0.00000 0.00146 1.58285 A15 2.01723 -0.00133 0.00155 0.00000 0.00155 2.01878 A16 1.97458 0.00026 -0.00642 0.00000 -0.00642 1.96816 A17 1.92016 0.00084 0.00447 0.00000 0.00447 1.92463 A18 1.85542 0.00045 0.00184 0.00000 0.00184 1.85726 A19 1.84191 0.00016 -0.00121 0.00000 -0.00121 1.84071 A20 1.84182 -0.00032 -0.00012 0.00000 -0.00013 1.84170 A21 1.96052 0.00074 0.01072 0.00000 0.01072 1.97124 A22 1.96362 -0.00008 -0.00259 0.00000 -0.00257 1.96105 A23 1.98215 -0.00034 -0.00926 0.00000 -0.00926 1.97289 A24 1.85230 -0.00032 -0.00010 0.00000 -0.00010 1.85220 A25 1.84382 -0.00018 0.00128 0.00000 0.00127 1.84509 A26 1.85113 0.00015 0.00008 0.00000 0.00010 1.85123 A27 2.20654 0.00072 -0.00084 0.00000 -0.00083 2.20570 A28 2.03762 0.00044 0.00960 0.00000 0.00960 2.04722 A29 2.01613 -0.00113 -0.00770 0.00000 -0.00769 2.00844 A30 2.08330 -0.00491 -0.00759 0.00000 -0.00602 2.07728 A31 2.19871 0.00451 -0.01779 0.00000 -0.01631 2.18240 A32 2.00111 0.00039 0.01182 0.00000 0.01347 2.01459 A33 1.88302 0.00022 0.00019 0.00000 0.00019 1.88321 A34 1.84831 -0.00053 -0.00188 0.00000 -0.00187 1.84644 A35 1.94869 0.00041 0.00045 0.00000 0.00045 1.94914 A36 1.89317 0.00006 0.00211 0.00000 0.00211 1.89528 A37 1.95066 -0.00038 0.00024 0.00000 0.00024 1.95090 A38 1.93590 0.00021 -0.00114 0.00000 -0.00114 1.93477 A39 1.94747 0.00030 0.00254 0.00000 0.00254 1.95000 A40 1.91794 -0.00043 -0.00261 0.00000 -0.00262 1.91532 A41 1.92907 0.00030 0.00136 0.00000 0.00136 1.93043 A42 1.88646 -0.00001 -0.00083 0.00000 -0.00083 1.88563 A43 1.89587 -0.00022 -0.00196 0.00000 -0.00196 1.89391 A44 1.88542 0.00006 0.00146 0.00000 0.00145 1.88688 A45 1.83644 0.00069 -0.01228 0.00000 -0.01229 1.82415 A46 1.88810 0.00073 0.00326 0.00000 0.00327 1.89137 A47 1.96032 -0.00207 0.01110 0.00000 0.01111 1.97143 A48 1.88965 -0.00037 -0.00032 0.00000 -0.00032 1.88933 A49 1.92423 0.00118 0.00139 0.00000 0.00137 1.92560 A50 1.95971 -0.00008 -0.00397 0.00000 -0.00394 1.95577 A51 1.92730 0.00064 0.00333 0.00000 0.00334 1.93064 A52 1.90633 0.00051 -0.00351 0.00000 -0.00351 1.90282 A53 1.96927 -0.00228 0.00114 0.00000 0.00114 1.97041 A54 1.89044 -0.00036 -0.00260 0.00000 -0.00261 1.88783 A55 1.89020 0.00062 0.00300 0.00000 0.00301 1.89321 A56 1.87815 0.00093 -0.00165 0.00000 -0.00165 1.87650 A57 1.85878 -0.00283 -0.01554 0.00000 -0.01560 1.84319 A58 1.88627 -0.00154 0.01235 0.00000 0.01241 1.89868 A59 1.92099 0.00652 0.01624 0.00000 0.01629 1.93727 A60 1.88091 0.00098 -0.00179 0.00000 -0.00180 1.87911 A61 1.95034 0.00044 -0.01003 0.00000 -0.01006 1.94029 A62 1.96238 -0.00371 -0.00200 0.00000 -0.00187 1.96052 A63 1.94366 -0.00112 0.01056 0.00000 0.01056 1.95423 A64 1.91910 0.00246 0.00184 0.00000 0.00185 1.92095 A65 1.91965 -0.00025 -0.00475 0.00000 -0.00475 1.91489 A66 1.89676 -0.00056 -0.00041 0.00000 -0.00039 1.89638 A67 1.88512 0.00013 -0.00575 0.00000 -0.00576 1.87936 A68 1.89862 -0.00071 -0.00190 0.00000 -0.00190 1.89672 A69 1.89175 -0.00017 -0.00012 0.00000 -0.00012 1.89163 A70 1.84396 -0.00025 0.00389 0.00000 0.00389 1.84784 A71 1.93316 0.00121 0.00354 0.00000 0.00354 1.93669 A72 1.88016 0.00017 -0.00351 0.00000 -0.00350 1.87666 A73 1.95780 -0.00048 -0.00177 0.00000 -0.00177 1.95603 A74 1.95216 -0.00047 -0.00187 0.00000 -0.00186 1.95031 A75 1.93771 0.00066 0.00328 0.00000 0.00328 1.94099 A76 1.92546 -0.00070 -0.00611 0.00000 -0.00610 1.91936 A77 1.93313 -0.00076 -0.00354 0.00000 -0.00353 1.92960 A78 1.88603 -0.00014 0.00106 0.00000 0.00106 1.88708 A79 1.88462 0.00050 0.00776 0.00000 0.00777 1.89238 A80 1.89543 0.00048 -0.00229 0.00000 -0.00226 1.89317 D1 -0.33373 0.00080 0.00988 0.00000 0.00987 -0.32386 D2 2.09705 -0.00046 -0.01775 0.00000 -0.01771 2.07934 D3 -2.01232 0.00001 0.00533 0.00000 0.00537 -2.00695 D4 0.33682 -0.00100 -0.01122 0.00000 -0.01123 0.32559 D5 -2.01463 -0.00024 0.00857 0.00000 0.00861 -2.00601 D6 2.11373 -0.00097 -0.01487 0.00000 -0.01488 2.09885 D7 1.34153 0.00052 0.05833 0.00000 0.05835 1.39988 D8 -2.85272 0.00057 0.06403 0.00000 0.06405 -2.78867 D9 -0.74965 0.00046 0.05553 0.00000 0.05554 -0.69411 D10 -2.83963 -0.00076 0.03045 0.00000 0.03041 -2.80922 D11 -0.75069 -0.00071 0.03615 0.00000 0.03611 -0.71458 D12 1.35238 -0.00082 0.02766 0.00000 0.02759 1.37998 D13 -0.77384 0.00012 0.04588 0.00000 0.04592 -0.72792 D14 1.31510 0.00017 0.05158 0.00000 0.05162 1.36671 D15 -2.86502 0.00006 0.04308 0.00000 0.04311 -2.82191 D16 1.91984 0.00009 0.02558 0.00000 0.02561 1.94545 D17 -1.46148 0.00011 0.03034 0.00000 0.03036 -1.43112 D18 0.38313 0.00004 0.02420 0.00000 0.02415 0.40728 D19 -2.99818 0.00006 0.02896 0.00000 0.02889 -2.96929 D20 -2.02504 0.00033 0.03069 0.00000 0.03074 -1.99430 D21 0.87683 0.00035 0.03545 0.00000 0.03549 0.91231 D22 0.33351 -0.00090 -0.01078 0.00000 -0.01078 0.32273 D23 -1.93258 0.00012 -0.05219 0.00000 -0.05234 -1.98492 D24 2.13346 0.00291 -0.04766 0.00000 -0.04771 2.08575 D25 -0.33361 0.00092 0.00979 0.00000 0.00977 -0.32383 D26 1.93752 0.00125 0.03694 0.00000 0.03674 1.97426 D27 -2.06555 0.00031 0.00149 0.00000 0.00152 -2.06403 D28 -3.11049 0.00029 0.12946 0.00000 0.12940 -2.98109 D29 -0.96563 0.00004 0.12784 0.00000 0.12777 -0.83786 D30 1.08938 0.00037 0.12658 0.00000 0.12652 1.21590 D31 1.21986 0.00082 0.08845 0.00000 0.08859 1.30845 D32 -2.91847 0.00056 0.08683 0.00000 0.08696 -2.83151 D33 -0.86346 0.00090 0.08557 0.00000 0.08571 -0.77775 D34 -0.99272 -0.00096 0.13391 0.00000 0.13384 -0.85889 D35 1.15214 -0.00122 0.13228 0.00000 0.13221 1.28434 D36 -3.07604 -0.00088 0.13103 0.00000 0.13096 -2.94509 D37 2.14958 -0.00099 0.00817 0.00000 0.00778 2.15736 D38 -0.98023 -0.00012 0.14561 0.00000 0.14597 -0.83426 D39 -2.59192 -0.00039 0.00559 0.00000 0.00543 -2.58649 D40 0.56146 0.00047 0.14303 0.00000 0.14362 0.70509 D41 -0.19860 -0.00059 0.00090 0.00000 0.00032 -0.19829 D42 2.95478 0.00027 0.13834 0.00000 0.13851 3.09329 D43 -2.78932 0.00040 0.03104 0.00000 0.03105 -2.75827 D44 -0.76503 0.00031 0.03263 0.00000 0.03264 -0.73239 D45 1.34389 0.00046 0.03032 0.00000 0.03032 1.37421 D46 0.58943 0.00020 0.02436 0.00000 0.02435 0.61378 D47 2.61372 0.00011 0.02594 0.00000 0.02593 2.63966 D48 -1.56055 0.00026 0.02363 0.00000 0.02362 -1.53693 D49 -2.37320 0.00008 0.00199 0.00000 0.00199 -2.37121 D50 -0.36196 0.00007 -0.00017 0.00000 -0.00017 -0.36213 D51 1.75518 0.00002 0.00199 0.00000 0.00199 1.75717 D52 0.55509 0.00033 0.00683 0.00000 0.00683 0.56192 D53 2.56632 0.00032 0.00468 0.00000 0.00468 2.57100 D54 -1.59972 0.00027 0.00683 0.00000 0.00683 -1.59289 D55 0.49563 0.00004 -0.02993 0.00000 -0.03023 0.46540 D56 2.51236 0.00029 -0.03486 0.00000 -0.03517 2.47719 D57 -1.59810 -0.00070 -0.02984 0.00000 -0.03018 -1.62828 D58 -2.65646 -0.00070 -0.15593 0.00000 -0.15561 -2.81206 D59 -0.63973 -0.00045 -0.16087 0.00000 -0.16054 -0.80028 D60 1.53299 -0.00144 -0.15584 0.00000 -0.15555 1.37744 D61 0.72786 -0.00111 -0.34987 0.00000 -0.34985 0.37801 D62 2.74478 -0.00215 -0.35399 0.00000 -0.35390 2.39088 D63 -1.38929 -0.00363 -0.33730 0.00000 -0.33734 -1.72663 D64 -2.40243 -0.00024 -0.21593 0.00000 -0.21597 -2.61840 D65 -0.38551 -0.00128 -0.22005 0.00000 -0.22002 -0.60553 D66 1.76360 -0.00277 -0.20337 0.00000 -0.20346 1.56015 D67 1.04834 0.00024 -0.00791 0.00000 -0.00791 1.04043 D68 3.14060 0.00013 -0.00906 0.00000 -0.00906 3.13153 D69 -1.06329 0.00011 -0.00807 0.00000 -0.00807 -1.07136 D70 -1.06270 -0.00007 -0.00865 0.00000 -0.00865 -1.07135 D71 1.02955 -0.00018 -0.00980 0.00000 -0.00980 1.01975 D72 3.10885 -0.00020 -0.00881 0.00000 -0.00881 3.10005 D73 3.10538 -0.00003 -0.01071 0.00000 -0.01071 3.09467 D74 -1.08555 -0.00014 -0.01186 0.00000 -0.01186 -1.09742 D75 0.99375 -0.00016 -0.01087 0.00000 -0.01087 0.98288 D76 1.05099 0.00011 -0.05511 0.00000 -0.05512 0.99587 D77 3.12813 0.00037 -0.05848 0.00000 -0.05848 3.06965 D78 -1.06706 0.00043 -0.06221 0.00000 -0.06222 -1.12927 D79 -0.99097 -0.00023 -0.04759 0.00000 -0.04759 -1.03856 D80 1.08617 0.00003 -0.05095 0.00000 -0.05095 1.03522 D81 -3.10902 0.00008 -0.05469 0.00000 -0.05469 3.11948 D82 -3.09960 -0.00053 -0.04548 0.00000 -0.04548 3.13811 D83 -1.02246 -0.00027 -0.04884 0.00000 -0.04884 -1.07129 D84 1.06554 -0.00021 -0.05258 0.00000 -0.05257 1.01296 D85 -0.97680 -0.00029 -0.07676 0.00000 -0.07674 -1.05354 D86 1.12668 -0.00008 -0.06900 0.00000 -0.06900 1.05768 D87 -3.06605 0.00043 -0.07316 0.00000 -0.07316 -3.13921 D88 -3.03829 -0.00126 -0.06142 0.00000 -0.06142 -3.09971 D89 -0.93481 -0.00105 -0.05366 0.00000 -0.05368 -0.98848 D90 1.15565 -0.00054 -0.05782 0.00000 -0.05784 1.09781 D91 1.12706 -0.00019 -0.05058 0.00000 -0.05056 1.07650 D92 -3.05264 0.00002 -0.04282 0.00000 -0.04282 -3.09546 D93 -0.96218 0.00053 -0.04698 0.00000 -0.04698 -1.00916 D94 1.06208 0.00036 0.01331 0.00000 0.01331 1.07539 D95 -3.13074 0.00015 0.01274 0.00000 0.01275 -3.11799 D96 -1.03158 -0.00020 0.00372 0.00000 0.00371 -1.02786 D97 -1.05420 0.00006 0.01220 0.00000 0.01219 -1.04201 D98 1.03616 -0.00015 0.01163 0.00000 0.01163 1.04780 D99 3.13533 -0.00050 0.00260 0.00000 0.00260 3.13793 D100 3.11409 0.00053 0.01930 0.00000 0.01930 3.13339 D101 -1.07873 0.00032 0.01873 0.00000 0.01874 -1.05999 D102 1.02044 -0.00003 0.00971 0.00000 0.00971 1.03014 Item Value Threshold Converged? Maximum Force 0.006524 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.902079 0.001800 NO RMS Displacement 0.140578 0.001200 NO Predicted change in Energy=-1.117673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.266222 -2.367260 0.227640 2 12 0 -3.063229 -0.209222 -0.242743 3 17 0 -0.558065 0.043989 -0.398169 4 17 0 -2.604400 -2.274459 1.107861 5 6 0 -4.394466 -0.067218 -1.856933 6 1 0 -5.461507 -0.046113 -1.593663 7 1 0 -4.211268 0.818335 -2.483143 8 1 0 -4.274747 -0.931042 -2.526641 9 6 0 0.657119 -3.804118 -0.991726 10 8 0 0.705587 -2.218998 2.073742 11 8 0 -3.482637 1.174274 1.246568 12 6 0 0.152022 -2.569680 3.368261 13 1 0 0.719367 -2.029911 4.134532 14 1 0 -0.872784 -2.193946 3.364782 15 6 0 0.176954 -4.072794 3.601571 16 1 0 1.195137 -4.472319 3.560782 17 1 0 -0.237425 -4.300701 4.589254 18 1 0 -0.428757 -4.588728 2.851550 19 6 0 -4.429445 2.239069 0.971837 20 1 0 -5.085958 1.829506 0.200939 21 1 0 -5.026430 2.411952 1.874798 22 6 0 -3.761753 3.513685 0.475292 23 1 0 -3.170384 3.313959 -0.422834 24 1 0 -4.535185 4.245269 0.219061 25 1 0 -3.110154 3.972265 1.224330 26 6 0 -2.774374 1.280991 2.506914 27 1 0 -1.804765 0.806684 2.340171 28 1 0 -2.594196 2.338163 2.721233 29 6 0 -3.540761 0.587189 3.623493 30 1 0 -4.532102 1.025564 3.773333 31 1 0 -3.659238 -0.474788 3.393306 32 1 0 -2.989034 0.682577 4.565085 33 6 0 2.143322 -2.009756 2.055037 34 1 0 2.598426 -2.672144 2.798961 35 1 0 2.481053 -2.340888 1.068700 36 6 0 2.483964 -0.548700 2.306128 37 1 0 2.134936 -0.224358 3.291720 38 1 0 3.568722 -0.405128 2.264729 39 1 0 2.021025 0.089087 1.548520 40 1 0 1.755625 -3.763210 -0.946242 41 1 0 0.378064 -4.830345 -0.713485 42 1 0 0.399165 -3.696332 -2.053696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.563935 0.000000 3 Cl 2.508173 2.522721 0.000000 4 Cl 2.500095 2.509952 3.439595 0.000000 5 C 5.165078 2.097132 4.105889 4.106854 0.000000 6 H 5.974600 2.757413 5.047877 4.519604 1.099242 7 H 5.749761 2.719055 4.276987 5.004270 1.099957 8 H 5.071198 2.684211 4.392585 4.219530 1.099561 9 C 2.098565 5.227355 4.078837 4.169608 6.342832 10 O 2.091528 4.858938 3.581658 3.448480 6.789028 11 O 4.891422 2.075576 3.540597 3.561503 3.464744 12 C 3.174808 5.380423 4.639125 3.576930 7.364476 13 H 4.043389 6.064938 5.145704 4.501995 8.117948 14 H 3.199940 4.663841 4.389442 2.845816 6.647670 15 C 3.806397 6.340719 5.786715 4.145905 8.169319 16 H 4.204364 7.125621 6.256520 5.028308 8.944283 17 H 4.771027 6.933510 6.622199 4.672079 8.761089 18 H 3.441838 5.974543 5.660342 3.623495 7.638109 19 C 6.253361 3.055467 4.656487 4.870444 3.649948 20 H 6.390885 2.905976 4.903959 4.880898 2.882804 21 H 6.943600 3.899832 5.544359 5.330748 4.524541 22 C 6.845844 3.855327 4.802639 5.936516 4.320008 23 H 6.413542 3.529408 4.185393 5.821836 3.871353 24 H 7.870811 4.714065 5.818007 6.857460 4.788225 25 H 7.019325 4.431630 4.957521 6.268247 5.240331 26 C 4.979523 3.140825 3.857681 3.824587 4.846186 27 H 4.111426 3.047498 3.103945 3.413421 5.008586 28 H 5.811925 3.936282 4.374897 4.886650 5.475986 29 C 5.566254 3.976190 5.036398 3.923545 5.584991 30 H 6.502379 4.450973 5.844475 4.659500 5.736986 31 H 5.011532 3.694132 4.925616 3.094311 5.317112 32 H 5.960590 4.890401 5.563389 4.565567 6.616626 33 C 3.045175 5.969078 4.187312 4.848512 7.862546 34 H 3.861458 6.882753 5.249996 5.485195 8.795653 35 H 2.873256 6.083004 4.132261 5.086037 7.810356 36 C 3.897537 6.114191 4.113204 5.505046 8.054545 37 H 4.443667 6.285983 4.575975 5.606555 8.316635 38 H 4.765133 7.092854 4.931846 6.552875 8.972995 39 H 3.606919 5.398819 3.231615 5.212972 7.264988 40 H 2.722966 6.028855 4.488687 5.044357 7.232795 41 H 2.714334 5.780906 4.973419 4.329543 6.838998 42 H 2.722804 5.237142 4.200840 4.586781 6.015653 6 7 8 9 10 6 H 0.000000 7 H 1.761120 0.000000 8 H 1.749841 1.751069 0.000000 9 C 7.205728 6.876961 5.910485 0.000000 10 O 7.496956 7.359760 6.901166 3.451384 0.000000 11 O 3.670448 3.816850 4.392824 6.850689 5.453415 12 C 7.905744 8.047104 7.551906 4.559436 1.450928 13 H 8.657417 8.730251 8.397613 5.424962 2.069492 14 H 7.089129 7.376825 6.919331 4.890033 2.039281 15 C 8.660073 8.955634 8.200197 4.626135 2.459730 16 H 9.511598 9.682420 8.917229 4.632633 2.743792 17 H 9.144452 9.592432 8.848193 5.673988 3.398611 18 H 8.107024 8.485440 7.556140 4.070076 2.739953 19 C 3.587339 3.742055 4.723651 8.139338 6.888913 20 H 2.622896 2.998641 3.964641 8.132841 7.310251 21 H 4.273359 4.711237 5.577930 8.897147 7.371656 22 C 4.454425 4.027321 5.387983 8.673455 7.441494 23 H 4.232041 3.399478 4.864736 8.101879 7.202059 24 H 4.749737 4.376152 5.865228 9.654982 8.525978 25 H 5.442179 4.990500 6.282395 8.920504 7.322098 26 C 5.079037 5.213385 5.699200 7.062150 4.954563 27 H 5.438205 5.390339 5.727684 6.198541 3.940508 28 H 5.703032 5.657767 6.407193 7.879386 5.663526 29 C 5.595450 6.147684 6.377139 7.629287 5.320515 30 H 5.551301 6.268124 6.601834 8.541642 6.391337 31 H 5.319944 6.042315 5.969321 6.995991 4.882133 32 H 6.676398 7.154705 7.385756 8.018916 5.317532 33 C 8.660388 8.305058 7.959083 3.835532 1.453002 34 H 9.547445 9.298172 8.867580 4.406739 2.077046 35 H 8.685529 8.208742 7.781707 3.116590 2.043831 36 C 8.865183 8.344581 8.317573 4.981060 2.450821 37 H 9.033531 8.643528 8.685434 5.774646 2.739543 38 H 9.826552 9.196054 9.206184 5.534895 3.394723 39 H 8.116642 7.458390 7.568642 4.844599 2.708042 40 H 8.143891 7.678309 6.847205 1.100208 3.550701 41 H 7.600275 7.490077 6.335673 1.099287 3.833411 42 H 6.919769 6.467050 5.451235 1.098152 4.394559 11 12 13 14 15 11 O 0.000000 12 C 5.632896 0.000000 13 H 6.021957 1.095628 0.000000 14 H 4.758473 1.091520 1.776053 0.000000 15 C 6.816918 1.521317 2.179823 2.165199 0.000000 16 H 7.689029 2.178345 2.553606 3.083131 1.094522 17 H 7.188901 2.153817 2.505735 2.518219 1.095066 18 H 6.716722 2.163528 3.084117 2.489086 1.093438 19 C 1.451107 7.060932 7.398452 6.166656 8.244636 20 H 2.023192 7.537984 8.004377 6.629397 8.608117 21 H 2.076010 7.339173 7.605966 6.378646 8.491695 22 C 2.479035 7.790650 8.012610 7.019426 9.101741 23 H 2.731786 7.747773 8.028492 7.068381 9.053431 24 H 3.405090 8.850475 9.072988 8.048120 10.140799 25 H 2.822763 7.618089 7.691594 6.899965 9.009957 26 C 1.449654 4.912573 5.081086 4.053044 6.210605 27 H 2.036258 4.035569 4.199671 3.304874 5.415500 28 H 2.078124 5.661031 5.661906 4.890544 7.039505 29 C 2.449044 4.864936 5.025839 3.862608 5.961318 30 H 2.740079 5.918689 6.086404 4.891091 6.942476 31 H 2.712762 4.349127 4.705316 3.274240 5.263591 32 H 3.390864 4.677156 4.614672 3.767442 5.793564 33 C 6.514836 2.450173 2.520388 3.293365 3.242606 34 H 7.360991 2.513860 2.393131 3.549384 2.910246 35 H 6.924854 3.280962 3.549587 4.067162 3.837161 36 C 6.300130 3.263501 2.941232 3.885271 4.406779 37 H 6.139703 3.072188 2.444215 3.595969 4.328990 38 H 7.297454 4.192482 3.775567 4.912938 5.171364 39 H 5.617749 3.724737 3.587746 4.109157 4.993682 40 H 7.525062 4.755102 5.467396 5.287348 4.823966 41 H 7.402856 4.671440 5.609116 5.014727 4.385662 42 H 7.048612 5.543288 6.416669 5.764973 5.672137 16 17 18 19 20 16 H 0.000000 17 H 1.771847 0.000000 18 H 1.775835 1.771773 0.000000 19 C 9.131335 8.568974 8.133735 0.000000 20 H 9.510714 8.963538 8.361160 1.092261 0.000000 21 H 9.430992 8.681160 8.432210 1.096184 1.773300 22 C 9.892788 9.508427 9.077696 1.522175 2.159919 23 H 9.775125 9.576341 8.982793 2.164654 2.502422 24 H 10.954452 10.516793 10.091197 2.145389 2.477820 25 H 9.762455 9.381751 9.117475 2.192773 3.089102 26 C 7.068820 6.475147 6.330426 2.452272 3.310862 27 H 6.193316 5.796577 5.591545 3.288314 4.048297 28 H 7.838784 7.288236 7.258645 2.537390 3.580432 29 C 6.930459 5.977975 6.088561 3.248038 3.955359 30 H 7.941861 6.890506 7.014799 3.054753 3.703388 31 H 6.290728 5.270361 5.258708 3.717762 4.187662 32 H 6.714823 5.692538 6.105561 4.172396 4.975772 33 C 3.038180 4.163970 3.728421 7.901082 8.392860 34 H 2.406288 3.728190 3.583281 8.766377 9.277086 35 H 3.522364 4.860585 4.086359 8.290981 8.683597 36 C 4.316250 5.166830 5.010315 7.572794 8.209226 37 H 4.358989 4.891652 5.080748 7.385218 8.118658 38 H 4.884230 5.921627 5.816074 8.522560 9.173675 39 H 5.053485 5.798007 5.438867 6.823749 7.440043 40 H 4.596765 5.907864 4.458277 8.829579 8.910766 41 H 4.366365 5.364549 3.663170 8.713729 8.662870 42 H 5.723468 6.700693 5.054035 8.227898 8.105852 21 22 23 24 25 21 H 0.000000 22 C 2.184455 0.000000 23 H 3.088306 1.093726 0.000000 24 H 2.518698 1.095019 1.772583 0.000000 25 H 2.555348 1.093588 1.774865 1.765167 0.000000 26 C 2.598153 3.176055 3.587925 4.137835 3.000121 27 H 3.629406 3.825628 3.973102 4.876287 3.601395 28 H 2.576366 2.790930 3.342054 3.696669 2.275351 29 C 2.931708 4.303997 4.893385 5.095154 4.171349 30 H 2.402263 4.202530 4.969793 4.795765 4.147578 31 H 3.536715 4.942999 5.399677 5.755177 4.978176 32 H 3.792013 5.033753 5.642374 5.828490 4.690135 33 C 8.425517 8.238562 7.919422 9.332663 8.004602 34 H 9.210892 9.171466 8.915859 10.266202 8.900310 35 H 8.921972 8.579090 8.132693 9.660588 8.434555 36 C 8.084400 7.672282 7.371500 8.752511 7.273483 37 H 7.761635 7.528358 7.379974 8.597053 7.028280 38 H 9.053432 8.502649 8.152923 9.564741 8.053036 39 H 7.427569 6.805895 6.421585 7.875608 6.443071 40 H 9.596206 9.242046 8.638625 10.250266 9.392804 41 H 9.399927 9.390107 8.888512 10.362260 9.664820 42 H 9.065389 8.700193 8.034025 9.621968 9.048102 26 27 28 29 30 26 C 0.000000 27 H 1.092205 0.000000 28 H 1.093622 1.764607 0.000000 29 C 1.521663 2.169971 2.185399 0.000000 30 H 2.181437 3.088726 2.566186 1.094250 0.000000 31 H 2.156719 2.488038 3.081995 1.093077 1.776899 32 H 2.154123 2.523516 2.509313 1.095489 1.767928 33 C 5.934386 4.858089 6.464695 6.443056 7.531733 34 H 6.676791 5.630348 7.216130 6.999479 8.091160 35 H 6.542628 5.467365 7.098065 7.166787 8.236042 36 C 5.571194 4.497935 5.856107 6.270805 7.338677 37 H 5.194548 4.182074 5.408943 5.743015 6.800269 38 H 6.567840 5.508952 6.761331 7.305866 8.363380 39 H 5.033389 3.972194 5.266294 5.957103 6.983570 40 H 7.608491 6.660392 8.342545 8.237727 9.205556 41 H 7.593237 6.772418 8.486408 7.969707 8.861882 42 H 7.459507 6.666373 8.256832 8.130316 8.975966 31 32 33 34 35 31 H 0.000000 32 H 1.778126 0.000000 33 C 6.149536 6.315859 0.000000 34 H 6.658827 6.752263 1.095126 0.000000 35 H 6.825636 7.161557 1.093879 1.765591 0.000000 36 C 6.239099 6.047531 1.521107 2.182888 2.177884 37 H 5.800474 5.357150 2.171889 2.539545 3.088902 38 H 7.315870 7.034124 2.156517 2.523141 2.522039 39 H 5.998881 5.878144 2.162558 3.085675 2.519253 40 H 7.678942 8.523587 3.497512 3.990901 2.570843 41 H 7.220555 8.342239 4.328576 4.682426 3.714315 42 H 7.517900 8.629194 4.771614 5.425310 3.990092 36 37 38 39 40 36 C 0.000000 37 H 1.094719 0.000000 38 H 1.095001 1.772888 0.000000 39 H 1.093186 1.774815 1.775548 0.000000 40 H 4.630493 5.534228 4.987421 4.597224 0.000000 41 H 5.646712 6.351644 6.215513 5.658339 1.758018 42 H 5.767325 6.606132 6.287043 5.471360 1.752401 41 42 41 H 0.000000 42 H 1.755732 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.730648 -1.276053 0.027765 2 12 0 -1.818843 -1.148809 0.321967 3 17 0 -0.174309 -1.054662 -1.588730 4 17 0 0.121089 -0.561965 1.802553 5 6 0 -3.195858 -2.694865 0.655886 6 1 0 -3.942881 -2.506040 1.439872 7 1 0 -3.757711 -2.967418 -0.249621 8 1 0 -2.672365 -3.611298 0.964333 9 6 0 3.113027 -2.854961 0.020389 10 8 0 2.698727 0.564882 -0.191942 11 8 0 -2.745118 0.695702 0.103308 12 6 0 2.767216 1.624556 0.796790 13 1 0 2.977715 2.562514 0.271122 14 1 0 1.769301 1.687355 1.234552 15 6 0 3.809627 1.329944 1.864961 16 1 0 4.809763 1.217089 1.434880 17 1 0 3.841892 2.152517 2.587112 18 1 0 3.558519 0.413040 2.405180 19 6 0 -4.186507 0.744991 -0.056938 20 1 0 -4.548215 -0.158155 0.439577 21 1 0 -4.565652 1.614259 0.492827 22 6 0 -4.621587 0.756885 -1.515561 23 1 0 -4.228149 -0.117387 -2.041957 24 1 0 -5.714990 0.719981 -1.562198 25 1 0 -4.299594 1.656028 -2.048289 26 6 0 -2.054896 1.957140 -0.080704 27 1 0 -1.065643 1.697618 -0.464030 28 1 0 -2.570893 2.531198 -0.855440 29 6 0 -1.952863 2.719454 1.232279 30 1 0 -2.937867 2.949495 1.649689 31 1 0 -1.391456 2.132646 1.963918 32 1 0 -1.430828 3.668609 1.068931 33 6 0 3.614289 0.706899 -1.311224 34 1 0 4.521688 1.205267 -0.954073 35 1 0 3.890385 -0.310587 -1.602882 36 6 0 2.959845 1.463584 -2.457042 37 1 0 2.679740 2.477355 -2.153367 38 1 0 3.654757 1.540255 -3.299803 39 1 0 2.060124 0.943482 -2.796235 40 1 0 3.901478 -2.731160 -0.736892 41 1 0 3.629987 -2.962679 0.984537 42 1 0 2.651331 -3.829420 -0.187466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4410325 0.2009581 0.1852850 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.0966717416 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8453 LenP2D= 22880. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.52D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011452 0.000565 0.001887 Ang= 1.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.019136 -0.000655 -0.002534 Ang= -2.21 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003133990 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8453 LenP2D= 22880. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.001602422 -0.000202021 0.001002539 2 12 0.000312901 0.000934496 0.000126929 3 17 -0.000864909 0.000056447 -0.000287330 4 17 -0.001099873 -0.001004177 -0.000097718 5 6 0.000733426 -0.000107100 -0.000947265 6 1 0.000003024 -0.000044014 0.000753920 7 1 -0.000248207 0.000016064 0.000107778 8 1 -0.000281817 0.000238918 -0.000102561 9 6 -0.000596650 0.000402212 -0.000127032 10 8 0.000438486 -0.000803722 0.000165535 11 8 0.001632614 0.002596159 -0.000878913 12 6 0.000411911 0.000075480 -0.000371239 13 1 -0.000436660 0.000045723 0.000337799 14 1 0.000048080 0.000093232 -0.000320997 15 6 0.000264788 0.000108950 0.000015033 16 1 -0.000116978 -0.000010689 0.000089971 17 1 -0.000001947 0.000044586 0.000039705 18 1 -0.000023630 -0.000098932 0.000072254 19 6 -0.001396183 -0.001040547 -0.000752431 20 1 -0.000353717 0.000091456 0.000299560 21 1 0.000409451 0.000231946 -0.000122506 22 6 0.000060443 -0.000251098 -0.000357174 23 1 -0.000051015 0.000034499 0.000053857 24 1 -0.000031016 0.000061761 -0.000064532 25 1 0.000259996 -0.000512991 0.000423033 26 6 -0.000880522 -0.002535680 0.000704595 27 1 0.000282339 0.000325418 -0.000286261 28 1 -0.000337558 0.000611785 0.000174331 29 6 0.000586564 0.000194201 0.000418683 30 1 0.000027837 0.000364190 -0.000194806 31 1 -0.000150772 0.000024949 0.000163131 32 1 0.000018974 -0.000145357 0.000062879 33 6 -0.000957040 0.000311664 0.000063162 34 1 0.000303491 -0.000044297 -0.000104446 35 1 -0.000236967 0.000459941 0.000014599 36 6 0.000033056 -0.000144174 -0.000255535 37 1 0.000463206 0.000218165 0.000090398 38 1 0.000079268 -0.000150173 0.000301911 39 1 -0.000172055 -0.000085011 -0.000078148 40 1 0.000168116 -0.000213326 -0.000201888 41 1 0.000122319 -0.000135793 0.000087127 42 1 -0.000025192 -0.000013140 -0.000017946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596159 RMS 0.000552561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001728558 RMS 0.000354980 Search for a local minimum. Step number 22 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 22 ITU= 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00226 0.00246 0.00279 0.00283 Eigenvalues --- 0.00585 0.00770 0.00836 0.00950 0.01232 Eigenvalues --- 0.01373 0.01535 0.01594 0.01803 0.01850 Eigenvalues --- 0.03310 0.03791 0.04403 0.04463 0.04680 Eigenvalues --- 0.04861 0.04896 0.05158 0.05284 0.05311 Eigenvalues --- 0.05366 0.05376 0.05426 0.05438 0.05453 Eigenvalues --- 0.05499 0.05526 0.05546 0.05596 0.05618 Eigenvalues --- 0.05650 0.05662 0.05749 0.06016 0.09108 Eigenvalues --- 0.09629 0.09638 0.09873 0.11019 0.11081 Eigenvalues --- 0.11112 0.11183 0.11762 0.12431 0.12896 Eigenvalues --- 0.12907 0.13005 0.13310 0.13432 0.13937 Eigenvalues --- 0.14176 0.14539 0.15393 0.15515 0.15748 Eigenvalues --- 0.15798 0.15950 0.15991 0.15998 0.16000 Eigenvalues --- 0.16004 0.16004 0.16017 0.16029 0.16039 Eigenvalues --- 0.16080 0.16137 0.16174 0.16286 0.16562 Eigenvalues --- 0.16663 0.17354 0.19564 0.22495 0.22983 Eigenvalues --- 0.23649 0.24099 0.24800 0.27024 0.28495 Eigenvalues --- 0.28529 0.28807 0.29652 0.30801 0.36105 Eigenvalues --- 0.37007 0.37155 0.37198 0.37211 0.37220 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37233 0.37235 Eigenvalues --- 0.37239 0.37253 0.37265 0.37276 0.37291 Eigenvalues --- 0.37352 0.37376 0.37584 0.37669 0.38632 Eigenvalues --- 0.39875 0.41473 0.42802 0.52499 0.56472 RFO step: Lambda=-4.47803042D-04 EMin= 1.43616673D-03 Quartic linear search produced a step of 0.07146. Iteration 1 RMS(Cart)= 0.03801407 RMS(Int)= 0.00070136 Iteration 2 RMS(Cart)= 0.00097208 RMS(Int)= 0.00004439 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00004438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73976 0.00029 -0.00061 0.00031 -0.00030 4.73946 R2 4.72449 0.00081 0.00001 0.00642 0.00643 4.73093 R3 3.96571 -0.00002 0.00009 0.00020 0.00029 3.96600 R4 3.95242 0.00005 0.00042 0.00137 0.00179 3.95421 R5 4.76725 -0.00054 0.00024 -0.00803 -0.00779 4.75946 R6 4.74312 0.00097 -0.00054 0.00350 0.00296 4.74608 R7 3.96301 0.00002 -0.00004 0.00087 0.00083 3.96384 R8 3.92227 -0.00019 -0.00139 -0.00897 -0.01036 3.91190 R9 2.07727 0.00018 0.00001 0.00100 0.00100 2.07827 R10 2.07862 -0.00009 0.00003 -0.00003 0.00001 2.07862 R11 2.07787 -0.00016 -0.00002 -0.00097 -0.00098 2.07688 R12 2.07909 0.00015 0.00002 0.00027 0.00029 2.07938 R13 2.07735 0.00012 -0.00001 0.00019 0.00018 2.07753 R14 2.07521 0.00003 -0.00002 0.00000 -0.00002 2.07519 R15 2.74186 -0.00026 0.00003 -0.00057 -0.00054 2.74132 R16 2.74578 -0.00040 0.00019 0.00113 0.00133 2.74710 R17 2.74219 -0.00020 -0.00004 -0.00061 -0.00065 2.74155 R18 2.73945 0.00063 0.00032 0.00450 0.00482 2.74427 R19 2.07044 0.00003 -0.00002 0.00000 -0.00002 2.07042 R20 2.06267 -0.00001 -0.00002 0.00004 0.00002 2.06270 R21 2.87487 -0.00001 -0.00003 -0.00032 -0.00035 2.87452 R22 2.06835 -0.00011 -0.00001 -0.00038 -0.00039 2.06796 R23 2.06937 0.00002 -0.00001 0.00001 0.00001 2.06938 R24 2.06630 0.00001 0.00000 0.00004 0.00004 2.06634 R25 2.06407 -0.00004 0.00006 0.00016 0.00022 2.06430 R26 2.07149 -0.00028 0.00006 -0.00053 -0.00046 2.07103 R27 2.87649 -0.00047 -0.00004 -0.00160 -0.00164 2.87485 R28 2.06684 -0.00008 -0.00001 -0.00024 -0.00025 2.06660 R29 2.06929 0.00008 0.00002 0.00030 0.00032 2.06960 R30 2.06658 0.00023 0.00001 0.00071 0.00072 2.06730 R31 2.06397 0.00015 0.00011 0.00099 0.00109 2.06506 R32 2.06665 0.00057 -0.00012 0.00046 0.00034 2.06699 R33 2.87553 -0.00011 -0.00012 -0.00124 -0.00136 2.87417 R34 2.06783 0.00009 0.00004 0.00038 0.00042 2.06826 R35 2.06562 -0.00004 -0.00004 -0.00010 -0.00014 2.06548 R36 2.07017 0.00006 0.00005 0.00040 0.00045 2.07063 R37 2.06949 0.00008 -0.00002 -0.00001 -0.00004 2.06945 R38 2.06713 -0.00022 -0.00001 -0.00033 -0.00035 2.06679 R39 2.87448 -0.00007 0.00000 -0.00013 -0.00013 2.87435 R40 2.06872 -0.00001 0.00005 0.00052 0.00058 2.06929 R41 2.06925 0.00005 -0.00001 0.00002 0.00001 2.06926 R42 2.06582 0.00008 -0.00007 -0.00081 -0.00087 2.06495 A1 1.51411 -0.00009 -0.00003 -0.00110 -0.00120 1.51291 A2 2.17056 0.00005 0.00023 -0.00112 -0.00086 2.16970 A3 1.77843 -0.00011 0.00016 -0.00035 -0.00020 1.77824 A4 2.26722 -0.00048 0.00080 -0.00370 -0.00290 2.26432 A5 1.69225 0.00047 -0.00019 0.01023 0.01006 1.70231 A6 1.93581 0.00022 -0.00094 -0.00150 -0.00246 1.93336 A7 1.50496 0.00005 -0.00009 0.00114 0.00098 1.50594 A8 2.18481 0.00013 -0.00034 -0.00129 -0.00165 2.18316 A9 1.74972 0.00016 -0.00029 -0.00405 -0.00433 1.74539 A10 2.19684 -0.00011 -0.00113 -0.00950 -0.01067 2.18616 A11 1.77143 0.00040 0.00159 0.01232 0.01396 1.78539 A12 1.95940 -0.00045 0.00052 0.00325 0.00378 1.96318 A13 1.57448 0.00036 -0.00010 0.00878 0.00852 1.58300 A14 1.58285 -0.00007 -0.00007 0.00508 0.00484 1.58769 A15 2.01878 -0.00126 -0.00007 -0.01141 -0.01147 2.00731 A16 1.96816 0.00033 0.00028 0.00293 0.00317 1.97133 A17 1.92463 0.00072 -0.00020 0.00858 0.00837 1.93300 A18 1.85726 0.00031 -0.00008 -0.00225 -0.00235 1.85492 A19 1.84071 0.00018 0.00005 0.00055 0.00063 1.84134 A20 1.84170 -0.00022 0.00001 0.00235 0.00230 1.84400 A21 1.97124 0.00042 -0.00047 0.00011 -0.00036 1.97088 A22 1.96105 0.00000 0.00011 0.00018 0.00030 1.96134 A23 1.97289 -0.00008 0.00041 0.00107 0.00147 1.97436 A24 1.85220 -0.00023 0.00000 -0.00092 -0.00091 1.85129 A25 1.84509 -0.00016 -0.00006 -0.00037 -0.00042 1.84466 A26 1.85123 0.00002 0.00000 -0.00023 -0.00024 1.85099 A27 2.20570 -0.00007 0.00004 -0.00219 -0.00229 2.20342 A28 2.04722 -0.00070 -0.00042 -0.00164 -0.00220 2.04502 A29 2.00844 0.00080 0.00034 0.00959 0.00982 2.01826 A30 2.07728 -0.00060 0.00044 -0.00182 -0.00166 2.07561 A31 2.18240 -0.00022 0.00088 0.00173 0.00234 2.18474 A32 2.01459 0.00085 -0.00040 0.00410 0.00342 2.01801 A33 1.88321 0.00025 -0.00001 0.00376 0.00375 1.88697 A34 1.84644 -0.00054 0.00008 -0.00391 -0.00382 1.84261 A35 1.94914 0.00049 -0.00002 0.00265 0.00263 1.95176 A36 1.89528 -0.00002 -0.00009 -0.00259 -0.00268 1.89260 A37 1.95090 -0.00038 -0.00001 -0.00113 -0.00115 1.94975 A38 1.93477 0.00019 0.00005 0.00102 0.00107 1.93584 A39 1.95000 0.00009 -0.00011 0.00108 0.00097 1.95097 A40 1.91532 -0.00014 0.00011 -0.00094 -0.00082 1.91450 A41 1.93043 0.00017 -0.00006 0.00048 0.00042 1.93085 A42 1.88563 -0.00003 0.00004 -0.00105 -0.00101 1.88461 A43 1.89391 -0.00007 0.00009 0.00090 0.00098 1.89489 A44 1.88688 -0.00004 -0.00006 -0.00055 -0.00061 1.88627 A45 1.82415 0.00081 0.00054 0.00758 0.00813 1.83228 A46 1.89137 0.00049 -0.00014 -0.00174 -0.00192 1.88945 A47 1.97143 -0.00173 -0.00049 -0.00861 -0.00910 1.96232 A48 1.88933 -0.00025 0.00001 0.00039 0.00040 1.88973 A49 1.92560 0.00046 -0.00006 0.00341 0.00337 1.92897 A50 1.95577 0.00028 0.00018 -0.00029 -0.00015 1.95562 A51 1.93064 0.00014 -0.00015 0.00001 -0.00015 1.93049 A52 1.90282 0.00025 0.00015 0.00427 0.00443 1.90724 A53 1.97041 -0.00090 -0.00005 -0.00701 -0.00706 1.96335 A54 1.88783 -0.00006 0.00011 0.00128 0.00139 1.88922 A55 1.89321 0.00023 -0.00013 -0.00140 -0.00155 1.89166 A56 1.87650 0.00038 0.00007 0.00323 0.00331 1.87981 A57 1.84319 -0.00063 0.00068 0.00028 0.00092 1.84411 A58 1.89868 -0.00050 -0.00054 -0.00693 -0.00747 1.89121 A59 1.93727 0.00146 -0.00071 0.00600 0.00527 1.94254 A60 1.87911 0.00019 0.00008 0.00107 0.00116 1.88027 A61 1.94029 0.00019 0.00044 0.00540 0.00582 1.94610 A62 1.96052 -0.00074 0.00010 -0.00579 -0.00569 1.95482 A63 1.95423 -0.00066 -0.00046 -0.00448 -0.00494 1.94929 A64 1.92095 0.00040 -0.00008 0.00560 0.00553 1.92648 A65 1.91489 0.00017 0.00021 -0.00194 -0.00174 1.91316 A66 1.89638 0.00011 0.00002 0.00060 0.00062 1.89700 A67 1.87936 0.00016 0.00025 0.00129 0.00153 1.88089 A68 1.89672 -0.00019 0.00008 -0.00110 -0.00101 1.89571 A69 1.89163 -0.00008 0.00001 0.00163 0.00162 1.89325 A70 1.84784 -0.00052 -0.00017 -0.00564 -0.00580 1.84204 A71 1.93669 0.00115 -0.00015 0.00569 0.00553 1.94223 A72 1.87666 0.00024 0.00015 0.00099 0.00115 1.87781 A73 1.95603 -0.00040 0.00008 0.00073 0.00079 1.95682 A74 1.95031 -0.00042 0.00008 -0.00375 -0.00366 1.94665 A75 1.94099 0.00055 -0.00014 0.00270 0.00256 1.94355 A76 1.91936 -0.00025 0.00027 -0.00069 -0.00043 1.91893 A77 1.92960 -0.00023 0.00016 0.00135 0.00150 1.93110 A78 1.88708 -0.00033 -0.00005 -0.00442 -0.00447 1.88261 A79 1.89238 -0.00002 -0.00034 -0.00126 -0.00160 1.89078 A80 1.89317 0.00027 0.00010 0.00220 0.00229 1.89546 D1 -0.32386 0.00033 -0.00043 0.02045 0.02004 -0.30383 D2 2.07934 -0.00039 0.00078 0.01354 0.01433 2.09367 D3 -2.00695 -0.00014 -0.00023 0.01020 0.00999 -1.99697 D4 0.32559 -0.00044 0.00049 -0.02137 -0.02086 0.30473 D5 -2.00601 -0.00007 -0.00037 -0.01584 -0.01621 -2.02222 D6 2.09885 -0.00057 0.00065 -0.02218 -0.02153 2.07733 D7 1.39988 0.00024 -0.00255 -0.00262 -0.00517 1.39472 D8 -2.78867 0.00024 -0.00280 -0.00360 -0.00640 -2.79506 D9 -0.69411 0.00020 -0.00243 -0.00300 -0.00542 -0.69953 D10 -2.80922 -0.00045 -0.00134 -0.01069 -0.01203 -2.82125 D11 -0.71458 -0.00045 -0.00159 -0.01167 -0.01326 -0.72785 D12 1.37998 -0.00049 -0.00122 -0.01107 -0.01229 1.36768 D13 -0.72792 0.00012 -0.00201 0.00044 -0.00157 -0.72949 D14 1.36671 0.00012 -0.00226 -0.00054 -0.00280 1.36392 D15 -2.82191 0.00009 -0.00188 0.00006 -0.00183 -2.82374 D16 1.94545 -0.00009 -0.00112 -0.00530 -0.00639 1.93906 D17 -1.43112 0.00016 -0.00133 0.02652 0.02511 -1.40602 D18 0.40728 -0.00009 -0.00106 -0.00624 -0.00721 0.40007 D19 -2.96929 0.00016 -0.00127 0.02558 0.02428 -2.94501 D20 -1.99430 0.00003 -0.00134 -0.00796 -0.00925 -2.00355 D21 0.91231 0.00029 -0.00155 0.02385 0.02224 0.93456 D22 0.32273 -0.00034 0.00047 -0.02021 -0.01977 0.30296 D23 -1.98492 -0.00030 0.00227 -0.00777 -0.00548 -1.99040 D24 2.08575 0.00007 0.00208 -0.00736 -0.00529 2.08046 D25 -0.32383 0.00038 -0.00043 0.02071 0.02029 -0.30354 D26 1.97426 0.00054 -0.00163 0.01472 0.01314 1.98741 D27 -2.06403 0.00022 -0.00006 0.02502 0.02495 -2.03909 D28 -2.98109 0.00010 -0.00567 -0.00535 -0.01104 -2.99213 D29 -0.83786 -0.00021 -0.00560 -0.01520 -0.02081 -0.85867 D30 1.21590 0.00019 -0.00555 -0.00466 -0.01019 1.20571 D31 1.30845 0.00000 -0.00386 0.00464 0.00075 1.30920 D32 -2.83151 -0.00031 -0.00379 -0.00521 -0.00902 -2.84053 D33 -0.77775 0.00009 -0.00374 0.00533 0.00160 -0.77615 D34 -0.85889 -0.00001 -0.00587 -0.00921 -0.01507 -0.87396 D35 1.28434 -0.00032 -0.00580 -0.01906 -0.02484 1.25950 D36 -2.94509 0.00008 -0.00574 -0.00852 -0.01422 -2.95931 D37 2.15736 0.00017 -0.00039 0.03011 0.02976 2.18712 D38 -0.83426 -0.00013 -0.00635 -0.00365 -0.00996 -0.84421 D39 -2.58649 0.00032 -0.00026 0.03264 0.03229 -2.55419 D40 0.70509 0.00002 -0.00622 -0.00112 -0.00742 0.69766 D41 -0.19829 0.00017 -0.00008 0.03266 0.03263 -0.16566 D42 3.09329 -0.00013 -0.00604 -0.00109 -0.00709 3.08620 D43 -2.75827 0.00031 -0.00136 0.05230 0.05098 -2.70729 D44 -0.73239 0.00013 -0.00143 0.04915 0.04775 -0.68464 D45 1.37421 0.00030 -0.00133 0.04943 0.04812 1.42233 D46 0.61378 0.00023 -0.00107 0.02237 0.02128 0.63506 D47 2.63966 0.00005 -0.00114 0.01922 0.01806 2.65771 D48 -1.53693 0.00023 -0.00103 0.01950 0.01843 -1.51850 D49 -2.37121 0.00016 -0.00009 0.01376 0.01364 -2.35756 D50 -0.36213 0.00015 0.00001 0.01285 0.01282 -0.34931 D51 1.75717 -0.00003 -0.00009 0.00803 0.00790 1.76507 D52 0.56192 0.00030 -0.00030 0.04059 0.04033 0.60226 D53 2.57100 0.00029 -0.00020 0.03967 0.03951 2.61051 D54 -1.59289 0.00010 -0.00030 0.03486 0.03459 -1.55830 D55 0.46540 0.00004 0.00129 0.01672 0.01802 0.48343 D56 2.47719 0.00038 0.00150 0.02010 0.02161 2.49880 D57 -1.62828 -0.00010 0.00128 0.01241 0.01374 -1.61454 D58 -2.81206 0.00024 0.00685 0.04716 0.05398 -2.75809 D59 -0.80028 0.00057 0.00707 0.05054 0.05757 -0.74271 D60 1.37744 0.00009 0.00684 0.04285 0.04969 1.42713 D61 0.37801 0.00041 0.01532 0.00904 0.02439 0.40240 D62 2.39088 0.00007 0.01550 0.00716 0.02270 2.41357 D63 -1.72663 -0.00024 0.01476 -0.00094 0.01386 -1.71277 D64 -2.61840 0.00023 0.00945 -0.02319 -0.01377 -2.63217 D65 -0.60553 -0.00011 0.00964 -0.02507 -0.01547 -0.62100 D66 1.56015 -0.00042 0.00890 -0.03317 -0.02431 1.53584 D67 1.04043 0.00026 0.00035 0.01314 0.01349 1.05392 D68 3.13153 0.00019 0.00040 0.01190 0.01229 -3.13936 D69 -1.07136 0.00017 0.00035 0.01093 0.01128 -1.06007 D70 -1.07135 -0.00013 0.00038 0.00723 0.00761 -1.06374 D71 1.01975 -0.00020 0.00043 0.00598 0.00641 1.02616 D72 3.10005 -0.00023 0.00039 0.00502 0.00541 3.10545 D73 3.09467 0.00003 0.00047 0.01061 0.01108 3.10575 D74 -1.09742 -0.00004 0.00052 0.00936 0.00988 -1.08753 D75 0.98288 -0.00007 0.00048 0.00840 0.00887 0.99175 D76 0.99587 0.00016 0.00241 0.03455 0.03696 1.03283 D77 3.06965 0.00032 0.00256 0.03877 0.04133 3.11098 D78 -1.12927 0.00040 0.00272 0.04129 0.04400 -1.08528 D79 -1.03856 -0.00008 0.00208 0.02819 0.03028 -1.00828 D80 1.03522 0.00008 0.00223 0.03241 0.03465 1.06987 D81 3.11948 0.00015 0.00239 0.03493 0.03732 -3.12638 D82 3.13811 -0.00028 0.00199 0.02553 0.02753 -3.11755 D83 -1.07129 -0.00012 0.00214 0.02975 0.03190 -1.03939 D84 1.01296 -0.00004 0.00230 0.03227 0.03457 1.04753 D85 -1.05354 0.00003 0.00336 -0.01519 -0.01182 -1.06536 D86 1.05768 0.00001 0.00302 -0.01356 -0.01053 1.04715 D87 -3.13921 0.00014 0.00320 -0.01265 -0.00944 3.13454 D88 -3.09971 -0.00022 0.00269 -0.02274 -0.02006 -3.11977 D89 -0.98848 -0.00025 0.00235 -0.02111 -0.01878 -1.00726 D90 1.09781 -0.00012 0.00253 -0.02020 -0.01769 1.08012 D91 1.07650 -0.00008 0.00222 -0.02392 -0.02169 1.05480 D92 -3.09546 -0.00011 0.00187 -0.02229 -0.02041 -3.11587 D93 -1.00916 0.00002 0.00206 -0.02138 -0.01932 -1.02848 D94 1.07539 0.00037 -0.00058 0.00105 0.00048 1.07586 D95 -3.11799 0.00015 -0.00056 -0.00319 -0.00375 -3.12174 D96 -1.02786 0.00018 -0.00016 -0.00006 -0.00022 -1.02808 D97 -1.04201 -0.00007 -0.00053 -0.00557 -0.00611 -1.04812 D98 1.04780 -0.00028 -0.00051 -0.00982 -0.01033 1.03746 D99 3.13793 -0.00026 -0.00011 -0.00668 -0.00680 3.13113 D100 3.13339 0.00019 -0.00084 -0.00471 -0.00555 3.12784 D101 -1.05999 -0.00002 -0.00082 -0.00896 -0.00978 -1.06977 D102 1.03014 0.00001 -0.00043 -0.00582 -0.00625 1.02390 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.129476 0.001800 NO RMS Displacement 0.038092 0.001200 NO Predicted change in Energy=-2.399475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.273258 -2.385076 0.215571 2 12 0 -3.065361 -0.199827 -0.249745 3 17 0 -0.562192 0.025639 -0.413013 4 17 0 -2.627175 -2.295482 1.063246 5 6 0 -4.398257 -0.037010 -1.861170 6 1 0 -5.462371 -0.016522 -1.584147 7 1 0 -4.222060 0.858801 -2.474677 8 1 0 -4.289062 -0.890707 -2.544665 9 6 0 0.662333 -3.819988 -0.996996 10 8 0 0.690881 -2.235214 2.066634 11 8 0 -3.454315 1.181754 1.241973 12 6 0 0.126375 -2.578696 3.358037 13 1 0 0.654569 -2.001608 4.125082 14 1 0 -0.910655 -2.239789 3.324060 15 6 0 0.200477 -4.073828 3.628083 16 1 0 1.233274 -4.435566 3.629298 17 1 0 -0.235928 -4.293893 4.608031 18 1 0 -0.362383 -4.629982 2.873407 19 6 0 -4.415978 2.237648 0.987001 20 1 0 -5.104467 1.820317 0.248685 21 1 0 -4.974707 2.423721 1.911275 22 6 0 -3.761404 3.502005 0.450997 23 1 0 -3.231440 3.294880 -0.482914 24 1 0 -4.534178 4.250999 0.247859 25 1 0 -3.052545 3.939260 1.160291 26 6 0 -2.744730 1.270361 2.505910 27 1 0 -1.773939 0.799428 2.332812 28 1 0 -2.567686 2.326585 2.728284 29 6 0 -3.511370 0.574224 3.619878 30 1 0 -4.493400 1.029807 3.780921 31 1 0 -3.650659 -0.483593 3.382641 32 1 0 -2.949203 0.651401 4.557232 33 6 0 2.124309 -1.993782 2.050887 34 1 0 2.596927 -2.662884 2.777655 35 1 0 2.461464 -2.296032 1.055326 36 6 0 2.441022 -0.532066 2.327729 37 1 0 2.089896 -0.228873 3.319627 38 1 0 3.523470 -0.370886 2.290780 39 1 0 1.967025 0.112484 1.583465 40 1 0 1.760544 -3.773877 -0.946002 41 1 0 0.387562 -4.847216 -0.717809 42 1 0 0.409798 -3.716517 -2.060686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.575986 0.000000 3 Cl 2.508017 2.518600 0.000000 4 Cl 2.503499 2.511518 3.439636 0.000000 5 C 5.180915 2.097572 4.100789 4.097516 0.000000 6 H 5.981298 2.749524 5.038362 4.498965 1.099773 7 H 5.775224 2.721941 4.282435 5.001006 1.099960 8 H 5.096933 2.690987 4.390124 4.213346 1.099040 9 C 2.098719 5.249729 4.077910 4.170081 6.377091 10 O 2.092476 4.859812 3.581940 3.466975 6.794046 11 O 4.888241 2.070091 3.527032 3.578725 3.464954 12 C 3.173686 5.372363 4.634382 3.595596 7.360202 13 H 4.036358 6.018588 5.117083 4.497893 8.076255 14 H 3.176489 4.645028 4.383982 2.839159 6.625874 15 C 3.836867 6.380528 5.806699 4.211475 8.220471 16 H 4.257661 7.174031 6.282223 5.105648 9.011474 17 H 4.789434 6.954499 6.631416 4.719873 8.791848 18 H 3.480178 6.056934 5.702218 3.722345 7.733039 19 C 6.255142 3.048768 4.658828 4.873899 3.645059 20 H 6.405233 2.913309 4.928588 4.872401 2.898256 21 H 6.935673 3.898540 5.533841 5.338627 4.540796 22 C 6.846920 3.831328 4.802769 5.939039 4.275081 23 H 6.442098 3.506412 4.221103 5.831629 3.789794 24 H 7.886315 4.713267 5.836701 6.867163 4.780532 25 H 6.972386 4.372689 4.898323 6.249990 5.172126 26 C 4.971523 3.139728 3.851352 3.848420 4.849201 27 H 4.108019 3.055468 3.099457 3.452286 5.017584 28 H 5.811874 3.936890 4.379966 4.913186 5.477285 29 C 5.552669 3.971406 5.026212 3.943778 5.585881 30 H 6.494825 4.449446 5.835394 4.682532 5.742851 31 H 5.005278 3.690167 4.919851 3.116096 5.315627 32 H 5.935562 4.883146 5.549120 4.582113 6.615856 33 C 3.044639 5.953475 4.167272 4.862413 7.853472 34 H 3.857384 6.877013 5.233407 5.510483 8.794686 35 H 2.862136 6.053354 4.085177 5.088645 7.788768 36 C 3.906684 6.088844 4.103900 5.513182 8.035403 37 H 4.457451 6.270402 4.585951 5.622534 8.305034 38 H 4.772693 7.063726 4.915319 6.560590 8.950079 39 H 3.623232 5.364990 3.223415 5.213022 7.239107 40 H 2.722934 6.045492 4.485031 5.047257 7.261717 41 H 2.714777 5.808613 4.973897 4.332683 6.881091 42 H 2.724086 5.265297 4.202776 4.582739 6.057720 6 7 8 9 10 6 H 0.000000 7 H 1.760001 0.000000 8 H 1.750271 1.752189 0.000000 9 C 7.233471 6.923287 5.957540 0.000000 10 O 7.490882 7.371121 6.918931 3.449369 0.000000 11 O 3.668121 3.808834 4.396649 6.853992 5.434923 12 C 7.888219 8.046478 7.562226 4.560084 1.450644 13 H 8.599582 8.690239 8.376103 5.435278 2.071979 14 H 7.053477 7.361522 6.904751 4.862390 2.036187 15 C 8.700398 9.007405 8.269887 4.655008 2.461529 16 H 9.567634 9.749333 9.009996 4.701861 2.752754 17 H 9.162678 9.623110 8.897787 5.696295 3.399387 18 H 8.195345 8.580551 7.665278 4.084869 2.737730 19 C 3.575895 3.731225 4.719679 8.149873 6.874017 20 H 2.619418 3.019910 3.977102 8.162154 7.303310 21 H 4.290755 4.717206 5.595618 8.900459 7.336805 22 C 4.406261 3.969673 5.343064 8.676273 7.439678 23 H 4.141878 3.298929 4.784195 8.126937 7.243393 24 H 4.735982 4.360805 5.856228 9.679577 8.525265 25 H 5.383996 4.906118 6.211623 8.869055 7.277282 26 C 5.076436 5.211346 5.706442 7.056208 4.928026 27 H 5.441771 5.395254 5.742140 6.193710 3.918577 28 H 5.697931 5.653508 6.412339 7.879791 5.645003 29 C 5.589031 6.142448 6.383762 7.618689 5.288140 30 H 5.551366 6.263814 6.613861 8.539941 6.362069 31 H 5.307490 6.036282 5.975471 6.993901 4.863026 32 H 6.669233 7.149190 7.389875 7.992870 5.271228 33 C 8.641803 8.300263 7.966631 3.842134 1.453703 34 H 9.538388 9.299884 8.881697 4.396536 2.078813 35 H 8.657376 8.190445 7.778462 3.125914 2.039952 36 C 8.833583 8.330323 8.316423 5.002796 2.455988 37 H 9.007155 8.637001 8.690170 5.793727 2.748206 38 H 9.792138 9.176870 9.202575 5.558046 3.398458 39 H 8.077521 7.438433 7.562174 4.881120 2.715452 40 H 8.166728 7.719463 6.889566 1.100360 3.547905 41 H 7.635959 7.542800 6.392353 1.099382 3.829841 42 H 6.956970 6.523729 5.504428 1.098143 4.394091 11 12 13 14 15 11 O 0.000000 12 C 5.607142 0.000000 13 H 5.943823 1.095617 0.000000 14 H 4.744707 1.091532 1.774342 0.000000 15 C 6.831703 1.521131 2.178831 2.165813 0.000000 16 H 7.695914 2.178710 2.550462 3.083997 1.094315 17 H 7.188259 2.153056 2.506151 2.514594 1.095069 18 H 6.782175 2.163683 3.083704 2.493334 1.093460 19 C 1.450764 7.032207 7.316370 6.147891 8.253587 20 H 2.029134 7.508734 7.924649 6.597761 8.619960 21 H 2.074136 7.289604 7.494880 6.345141 8.482223 22 C 2.470529 7.780786 7.955468 7.024917 9.120506 23 H 2.736825 7.779892 8.024180 7.107155 9.109128 24 H 3.402151 8.833951 9.002835 8.045077 10.156063 25 H 2.787819 7.577557 7.604379 6.888413 8.993427 26 C 1.452204 4.876945 4.988259 4.044051 6.204343 27 H 2.039550 4.009239 4.117728 3.311294 5.415226 28 H 2.075059 5.631726 5.573798 4.894127 7.031192 29 C 2.454950 4.821063 4.923940 3.843162 5.948299 30 H 2.747551 5.877282 5.984105 4.871863 6.935628 31 H 2.719263 4.319264 4.624994 3.255039 5.270795 32 H 3.395195 4.618525 4.495819 3.746382 5.754268 33 C 6.469886 2.458151 2.542141 3.300378 3.242726 34 H 7.331923 2.539205 2.454710 3.575010 2.908087 35 H 6.864858 3.291659 3.574207 4.064665 3.858977 36 C 6.234665 3.256965 2.929410 3.891366 4.388057 37 H 6.086444 3.062443 2.418989 3.612078 4.295198 38 H 7.224969 4.189716 3.775515 4.921577 5.151936 39 H 5.536324 3.712081 3.556928 4.104132 4.982606 40 H 7.519326 4.756439 5.484524 5.265183 4.842110 41 H 7.412776 4.671929 5.623377 4.982042 4.418134 42 H 7.059178 5.544143 6.423749 5.737579 5.703822 16 17 18 19 20 16 H 0.000000 17 H 1.771029 0.000000 18 H 1.776314 1.771402 0.000000 19 C 9.133869 8.558369 8.194784 0.000000 20 H 9.525313 8.949309 8.425134 1.092379 0.000000 21 H 9.409594 8.651870 8.482568 1.095940 1.773454 22 C 9.902194 9.512410 9.140603 1.521305 2.161671 23 H 9.828721 9.616667 9.071925 2.163682 2.493552 24 H 10.961480 10.511956 10.157224 2.147996 2.496686 25 H 9.726354 9.359757 9.143503 2.187342 3.087285 26 C 7.045858 6.455534 6.373749 2.456786 3.311476 27 H 6.174898 5.786537 5.635887 3.295459 4.059337 28 H 7.809342 7.266448 7.299195 2.540897 3.583291 29 C 6.899981 5.950086 6.128384 3.243044 3.931368 30 H 7.917581 6.866729 7.065557 3.044808 3.670830 31 H 6.287426 5.261212 5.316448 3.705395 4.152498 32 H 6.650670 5.640955 6.117182 4.173027 4.957328 33 C 3.040992 4.171356 3.716145 7.862074 8.369618 34 H 2.393167 3.746403 3.554738 8.740851 9.263167 35 H 3.565303 4.887646 4.089848 8.237604 8.650915 36 C 4.288362 5.149483 4.994974 7.515804 8.172548 37 H 4.304180 4.857347 5.057919 7.338342 8.086330 38 H 4.853684 5.907005 5.794757 8.458080 9.133062 39 H 5.040692 5.780757 5.438849 6.753874 7.396238 40 H 4.652871 5.924828 4.452821 8.833139 8.935920 41 H 4.447699 5.390685 3.675112 8.727867 8.692094 42 H 5.794054 6.724739 5.077003 8.247944 8.148427 21 22 23 24 25 21 H 0.000000 22 C 2.183394 0.000000 23 H 3.087076 1.093596 0.000000 24 H 2.509973 1.095188 1.773504 0.000000 25 H 2.560379 1.093971 1.774078 1.767753 0.000000 26 C 2.580044 3.199458 3.642613 4.145494 3.004740 27 H 3.613992 3.846449 4.034836 4.886644 3.587225 28 H 2.543754 2.827121 3.419058 3.704452 2.300959 29 C 2.912271 4.321600 4.930845 5.092674 4.193275 30 H 2.381224 4.211410 4.990329 4.781241 4.172371 31 H 3.517172 4.948919 5.421726 5.746636 4.985801 32 H 3.774238 5.064265 5.698307 5.834376 4.728626 33 C 8.362407 8.210052 7.941924 9.305034 7.924265 34 H 9.162631 9.156832 8.949644 10.249600 8.838592 35 H 8.849032 8.526813 8.126109 9.615333 8.324313 36 C 7.993945 7.633214 7.397436 8.709592 7.178785 37 H 7.676479 7.509075 7.429184 8.566410 6.962813 38 H 8.953930 8.453016 8.170681 9.511101 7.943509 39 H 7.323723 6.751758 6.435962 7.821559 6.326087 40 H 9.588423 9.240237 8.666123 10.268761 9.332459 41 H 9.409173 9.396251 8.913253 10.389107 9.621006 42 H 9.081404 8.707155 8.056530 9.656790 8.998524 26 27 28 29 30 26 C 0.000000 27 H 1.092783 0.000000 28 H 1.093803 1.765968 0.000000 29 C 1.520944 2.173918 2.180882 0.000000 30 H 2.177468 3.089589 2.549127 1.094475 0.000000 31 H 2.160027 2.504069 3.081901 1.093005 1.777420 32 H 2.152404 2.520159 2.509352 1.095728 1.769292 33 C 5.879559 4.803941 6.413990 6.388839 7.478582 34 H 6.639093 5.593743 7.181258 6.964158 8.057000 35 H 6.475169 5.399304 7.032762 7.105635 8.176810 36 C 5.492952 4.420272 5.780960 6.190678 7.255166 37 H 5.126739 4.118305 5.345384 5.666506 6.718397 38 H 6.483078 5.425306 6.676073 7.221406 8.273613 39 H 4.938848 3.876626 5.174598 5.862849 6.885303 40 H 7.593255 6.645172 8.333643 8.218657 9.194074 41 H 7.591335 6.772220 8.489551 7.962991 8.865764 42 H 7.461487 6.668230 8.265515 8.127412 8.982946 31 32 33 34 35 31 H 0.000000 32 H 1.777615 0.000000 33 C 6.115921 6.246542 0.000000 34 H 6.644370 6.701563 1.095105 0.000000 35 H 6.786706 7.087033 1.093696 1.766167 0.000000 36 C 6.182537 5.951958 1.521040 2.183374 2.175087 37 H 5.746549 5.262991 2.173888 2.544645 3.088409 38 H 7.257616 6.933785 2.156152 2.519679 2.521981 39 H 5.928804 5.770877 2.163233 3.086346 2.514826 40 H 7.671000 8.488250 3.504627 3.974854 2.584691 41 H 7.222336 8.318345 4.338670 4.676631 3.735454 42 H 7.521232 8.611530 4.776233 5.413245 3.992072 36 37 38 39 40 36 C 0.000000 37 H 1.095024 0.000000 38 H 1.095005 1.770262 0.000000 39 H 1.092725 1.773663 1.776643 0.000000 40 H 4.657221 5.556178 5.016474 4.641620 0.000000 41 H 5.666792 6.366155 6.238835 5.691150 1.757614 42 H 5.790060 6.628285 6.310583 5.510539 1.752234 41 42 41 H 0.000000 42 H 1.755646 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.731874 -1.289434 0.020730 2 12 0 -1.829093 -1.141392 0.312749 3 17 0 -0.178301 -1.054489 -1.587430 4 17 0 0.116796 -0.616928 1.811475 5 6 0 -3.222488 -2.676822 0.630099 6 1 0 -3.960098 -2.479063 1.421505 7 1 0 -3.798672 -2.926504 -0.272999 8 1 0 -2.716717 -3.606721 0.925685 9 6 0 3.119418 -2.863681 -0.012241 10 8 0 2.697606 0.555451 -0.184738 11 8 0 -2.727998 0.710367 0.093130 12 6 0 2.760036 1.606698 0.812935 13 1 0 2.917384 2.559154 0.294816 14 1 0 1.773616 1.626543 1.279865 15 6 0 3.844671 1.342222 1.846113 16 1 0 4.836580 1.283508 1.387643 17 1 0 3.859618 2.153577 2.581407 18 1 0 3.650683 0.406408 2.377408 19 6 0 -4.171218 0.778626 -0.037919 20 1 0 -4.544692 -0.101526 0.490421 21 1 0 -4.522183 1.671785 0.491395 22 6 0 -4.623754 0.760751 -1.490248 23 1 0 -4.281915 -0.150613 -1.988760 24 1 0 -5.718065 0.782520 -1.528267 25 1 0 -4.254051 1.622030 -2.054419 26 6 0 -2.022134 1.968591 -0.072777 27 1 0 -1.037921 1.704818 -0.467649 28 1 0 -2.540556 2.556437 -0.835719 29 6 0 -1.911177 2.717901 1.246121 30 1 0 -2.895903 2.964325 1.655346 31 1 0 -1.366994 2.118031 1.980070 32 1 0 -1.368933 3.657328 1.090984 33 6 0 3.584521 0.717099 -1.325135 34 1 0 4.508674 1.193478 -0.981243 35 1 0 3.835682 -0.297489 -1.647161 36 6 0 2.913499 1.506337 -2.438864 37 1 0 2.650798 2.516931 -2.109068 38 1 0 3.592218 1.597601 -3.293293 39 1 0 2.001007 1.004944 -2.770543 40 1 0 3.901990 -2.729335 -0.774032 41 1 0 3.644683 -2.978761 0.946662 42 1 0 2.660855 -3.838290 -0.226192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4397964 0.2016604 0.1853993 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.4488223358 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8465 LenP2D= 22908. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.54D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004007 -0.001660 0.001322 Ang= -0.52 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003432984 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8465 LenP2D= 22908. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.001184881 -0.000303804 0.000747389 2 12 0.000613605 0.000173066 -0.000813503 3 17 -0.000353690 0.000209238 -0.000055426 4 17 -0.000733478 -0.000778229 0.000254442 5 6 0.000072098 0.000472196 -0.000279073 6 1 0.000031079 -0.000179274 0.000438424 7 1 -0.000077079 -0.000079248 0.000081992 8 1 -0.000112433 0.000104840 -0.000093948 9 6 -0.000379083 0.000283956 -0.000083819 10 8 0.000271884 -0.000242189 -0.000462299 11 8 0.001614358 0.000431281 0.000358744 12 6 0.000860005 0.000494934 -0.000131937 13 1 -0.000065464 0.000071391 0.000182806 14 1 -0.000080320 -0.000052754 -0.000267921 15 6 0.000056193 0.000024315 -0.000080296 16 1 -0.000067037 -0.000101381 -0.000041249 17 1 0.000037711 0.000107870 0.000073083 18 1 0.000085236 -0.000128014 0.000011350 19 6 -0.000908548 -0.000281453 0.000148645 20 1 -0.000049632 -0.000134920 0.000330622 21 1 0.000135551 0.000293539 -0.000207701 22 6 0.000167255 0.000095717 -0.000207225 23 1 -0.000067369 0.000039684 0.000002133 24 1 0.000092723 -0.000016853 -0.000075613 25 1 0.000015000 -0.000258491 0.000269356 26 6 -0.001195034 -0.000925221 -0.000762799 27 1 -0.000324962 0.000285909 -0.000426509 28 1 0.000203361 0.000618471 0.000330676 29 6 0.000248978 0.000140291 0.000250006 30 1 0.000092617 -0.000022449 0.000123874 31 1 -0.000000637 -0.000010769 -0.000121566 32 1 -0.000197703 -0.000010777 -0.000041723 33 6 -0.001474108 0.000051398 0.000219186 34 1 0.000180372 -0.000058732 0.000052437 35 1 -0.000017276 0.000096391 0.000098513 36 6 -0.000274587 0.000102525 0.000720021 37 1 0.000373851 -0.000024593 0.000041526 38 1 0.000052683 -0.000222390 -0.000040542 39 1 -0.000106809 -0.000043749 -0.000467724 40 1 0.000110512 -0.000180543 -0.000163042 41 1 0.000083465 -0.000084966 0.000081962 42 1 -0.000098172 0.000043787 0.000006728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614358 RMS 0.000384574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264878 RMS 0.000254856 Search for a local minimum. Step number 23 out of a maximum of 50 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 22 23 DE= -2.99D-04 DEPred=-2.40D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 2.5227D+00 6.9270D-01 Trust test= 1.25D+00 RLast= 2.31D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00141 0.00231 0.00246 0.00278 0.00283 Eigenvalues --- 0.00519 0.00764 0.00808 0.00854 0.01222 Eigenvalues --- 0.01373 0.01527 0.01582 0.01806 0.01868 Eigenvalues --- 0.03220 0.03579 0.04397 0.04470 0.04853 Eigenvalues --- 0.04867 0.04954 0.05175 0.05301 0.05316 Eigenvalues --- 0.05373 0.05386 0.05421 0.05436 0.05446 Eigenvalues --- 0.05495 0.05511 0.05554 0.05599 0.05611 Eigenvalues --- 0.05633 0.05653 0.05781 0.06041 0.09133 Eigenvalues --- 0.09651 0.09665 0.09805 0.11011 0.11079 Eigenvalues --- 0.11113 0.11197 0.11741 0.11990 0.12850 Eigenvalues --- 0.12928 0.13026 0.13300 0.13340 0.13936 Eigenvalues --- 0.14184 0.14513 0.15434 0.15501 0.15567 Eigenvalues --- 0.15759 0.15948 0.15992 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16018 0.16028 0.16064 Eigenvalues --- 0.16097 0.16115 0.16185 0.16358 0.16560 Eigenvalues --- 0.16593 0.17168 0.19569 0.22562 0.22932 Eigenvalues --- 0.23917 0.24366 0.24943 0.26730 0.28485 Eigenvalues --- 0.28522 0.28815 0.29393 0.30649 0.36091 Eigenvalues --- 0.37016 0.37154 0.37202 0.37212 0.37226 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37233 0.37238 Eigenvalues --- 0.37243 0.37260 0.37265 0.37279 0.37317 Eigenvalues --- 0.37347 0.37378 0.37500 0.37649 0.38659 Eigenvalues --- 0.40319 0.41649 0.42648 0.52638 0.57515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-4.40178534D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48508 -0.48508 Iteration 1 RMS(Cart)= 0.04282033 RMS(Int)= 0.00044857 Iteration 2 RMS(Cart)= 0.00077752 RMS(Int)= 0.00005161 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73946 0.00027 -0.00014 0.00303 0.00289 4.74236 R2 4.73093 0.00043 0.00312 0.00530 0.00842 4.73935 R3 3.96600 -0.00008 0.00014 -0.00114 -0.00100 3.96501 R4 3.95421 -0.00018 0.00087 -0.00294 -0.00207 3.95213 R5 4.75946 -0.00016 -0.00378 -0.00510 -0.00889 4.75058 R6 4.74608 0.00085 0.00144 0.00450 0.00593 4.75201 R7 3.96384 -0.00003 0.00040 -0.00022 0.00019 3.96402 R8 3.91190 0.00020 -0.00503 -0.00193 -0.00696 3.90495 R9 2.07827 0.00008 0.00049 0.00026 0.00075 2.07902 R10 2.07862 -0.00013 0.00000 -0.00053 -0.00053 2.07810 R11 2.07688 -0.00004 -0.00048 -0.00030 -0.00078 2.07611 R12 2.07938 0.00009 0.00014 0.00015 0.00029 2.07967 R13 2.07753 0.00008 0.00009 0.00010 0.00019 2.07772 R14 2.07519 0.00002 -0.00001 -0.00005 -0.00006 2.07513 R15 2.74132 -0.00066 -0.00026 -0.00171 -0.00197 2.73935 R16 2.74710 -0.00126 0.00064 -0.00399 -0.00334 2.74376 R17 2.74155 0.00017 -0.00031 0.00111 0.00079 2.74234 R18 2.74427 -0.00111 0.00234 -0.00318 -0.00084 2.74343 R19 2.07042 0.00013 -0.00001 0.00031 0.00030 2.07072 R20 2.06270 0.00007 0.00001 0.00010 0.00011 2.06280 R21 2.87452 0.00009 -0.00017 0.00051 0.00034 2.87486 R22 2.06796 -0.00003 -0.00019 -0.00028 -0.00047 2.06749 R23 2.06938 0.00003 0.00000 -0.00002 -0.00001 2.06937 R24 2.06634 0.00001 0.00002 -0.00003 -0.00001 2.06633 R25 2.06430 -0.00014 0.00011 -0.00055 -0.00044 2.06386 R26 2.07103 -0.00019 -0.00022 -0.00044 -0.00066 2.07036 R27 2.87485 -0.00003 -0.00080 0.00044 -0.00036 2.87449 R28 2.06660 -0.00004 -0.00012 -0.00011 -0.00023 2.06636 R29 2.06960 -0.00006 0.00015 -0.00036 -0.00021 2.06939 R30 2.06730 0.00008 0.00035 -0.00002 0.00033 2.06764 R31 2.06506 -0.00034 0.00053 -0.00116 -0.00063 2.06443 R32 2.06699 0.00070 0.00017 0.00174 0.00191 2.06890 R33 2.87417 0.00004 -0.00066 0.00023 -0.00043 2.87373 R34 2.06826 -0.00008 0.00021 -0.00029 -0.00008 2.06818 R35 2.06548 0.00004 -0.00007 -0.00002 -0.00009 2.06539 R36 2.07063 -0.00013 0.00022 -0.00050 -0.00029 2.07034 R37 2.06945 0.00015 -0.00002 0.00034 0.00032 2.06977 R38 2.06679 -0.00012 -0.00017 -0.00018 -0.00035 2.06644 R39 2.87435 -0.00013 -0.00006 -0.00045 -0.00051 2.87384 R40 2.06929 -0.00009 0.00028 -0.00027 0.00001 2.06931 R41 2.06926 0.00002 0.00000 0.00006 0.00006 2.06932 R42 2.06495 0.00034 -0.00042 0.00056 0.00013 2.06509 A1 1.51291 0.00000 -0.00058 0.00097 0.00028 1.51319 A2 2.16970 0.00005 -0.00042 -0.00200 -0.00237 2.16732 A3 1.77824 -0.00027 -0.00009 -0.00194 -0.00205 1.77619 A4 2.26432 -0.00039 -0.00141 -0.00472 -0.00613 2.25819 A5 1.70231 0.00014 0.00488 0.00279 0.00771 1.71003 A6 1.93336 0.00041 -0.00119 0.00505 0.00385 1.93721 A7 1.50594 0.00000 0.00047 0.00273 0.00311 1.50905 A8 2.18316 0.00026 -0.00080 0.00554 0.00479 2.18795 A9 1.74539 0.00018 -0.00210 0.00111 -0.00097 1.74442 A10 2.18616 0.00009 -0.00518 0.00087 -0.00431 2.18185 A11 1.78539 0.00014 0.00677 -0.00342 0.00339 1.78878 A12 1.96318 -0.00053 0.00183 -0.00609 -0.00428 1.95890 A13 1.58300 0.00017 0.00413 0.00350 0.00736 1.59036 A14 1.58769 -0.00008 0.00235 0.00096 0.00300 1.59070 A15 2.00731 -0.00072 -0.00556 -0.00786 -0.01342 1.99389 A16 1.97133 0.00016 0.00154 0.00337 0.00486 1.97619 A17 1.93300 0.00036 0.00406 0.00389 0.00793 1.94093 A18 1.85492 0.00027 -0.00114 0.00115 0.00000 1.85492 A19 1.84134 0.00010 0.00031 -0.00060 -0.00026 1.84108 A20 1.84400 -0.00013 0.00112 0.00032 0.00136 1.84536 A21 1.97088 0.00038 -0.00018 0.00296 0.00279 1.97366 A22 1.96134 -0.00002 0.00014 -0.00047 -0.00032 1.96102 A23 1.97436 -0.00020 0.00071 -0.00171 -0.00100 1.97336 A24 1.85129 -0.00018 -0.00044 -0.00088 -0.00132 1.84997 A25 1.84466 -0.00007 -0.00021 -0.00015 -0.00036 1.84431 A26 1.85099 0.00007 -0.00011 0.00016 0.00005 1.85104 A27 2.20342 0.00065 -0.00111 0.00424 0.00303 2.20644 A28 2.04502 0.00021 -0.00107 0.00071 -0.00046 2.04456 A29 2.01826 -0.00085 0.00476 -0.00468 -0.00001 2.01825 A30 2.07561 0.00007 -0.00081 0.00091 -0.00021 2.07541 A31 2.18474 0.00002 0.00114 0.00172 0.00255 2.18729 A32 2.01801 -0.00008 0.00166 -0.00086 0.00049 2.01850 A33 1.88697 0.00011 0.00182 0.00117 0.00299 1.88996 A34 1.84261 -0.00019 -0.00185 -0.00182 -0.00367 1.83895 A35 1.95176 0.00008 0.00127 0.00071 0.00198 1.95374 A36 1.89260 0.00005 -0.00130 0.00063 -0.00067 1.89193 A37 1.94975 -0.00013 -0.00056 -0.00031 -0.00088 1.94887 A38 1.93584 0.00008 0.00052 -0.00042 0.00011 1.93595 A39 1.95097 0.00013 0.00047 0.00098 0.00145 1.95242 A40 1.91450 -0.00020 -0.00040 -0.00156 -0.00196 1.91254 A41 1.93085 0.00020 0.00020 0.00164 0.00184 1.93269 A42 1.88461 0.00000 -0.00049 -0.00061 -0.00110 1.88351 A43 1.89489 -0.00017 0.00048 -0.00112 -0.00064 1.89425 A44 1.88627 0.00003 -0.00030 0.00062 0.00033 1.88660 A45 1.83228 0.00016 0.00394 -0.00022 0.00374 1.83602 A46 1.88945 0.00050 -0.00093 0.00317 0.00220 1.89166 A47 1.96232 -0.00089 -0.00442 -0.00334 -0.00776 1.95457 A48 1.88973 -0.00015 0.00019 -0.00053 -0.00034 1.88939 A49 1.92897 0.00046 0.00164 0.00233 0.00399 1.93296 A50 1.95562 -0.00004 -0.00007 -0.00125 -0.00134 1.95428 A51 1.93049 0.00010 -0.00007 0.00026 0.00017 1.93066 A52 1.90724 0.00020 0.00215 0.00245 0.00460 1.91184 A53 1.96335 -0.00056 -0.00343 -0.00408 -0.00751 1.95584 A54 1.88922 -0.00010 0.00067 -0.00028 0.00039 1.88961 A55 1.89166 0.00019 -0.00075 0.00085 0.00008 1.89174 A56 1.87981 0.00018 0.00161 0.00091 0.00253 1.88235 A57 1.84411 -0.00060 0.00045 -0.00639 -0.00597 1.83814 A58 1.89121 0.00008 -0.00362 0.00375 0.00013 1.89134 A59 1.94254 0.00052 0.00256 0.00123 0.00377 1.94632 A60 1.88027 0.00001 0.00056 -0.00116 -0.00059 1.87968 A61 1.94610 0.00020 0.00282 0.00129 0.00411 1.95021 A62 1.95482 -0.00025 -0.00276 0.00089 -0.00187 1.95296 A63 1.94929 0.00012 -0.00240 0.00138 -0.00102 1.94827 A64 1.92648 -0.00018 0.00268 -0.00175 0.00094 1.92741 A65 1.91316 0.00018 -0.00084 0.00112 0.00027 1.91343 A66 1.89700 0.00003 0.00030 0.00000 0.00031 1.89731 A67 1.88089 -0.00017 0.00074 -0.00108 -0.00034 1.88055 A68 1.89571 0.00002 -0.00049 0.00032 -0.00017 1.89554 A69 1.89325 -0.00002 0.00078 0.00018 0.00095 1.89420 A70 1.84204 -0.00020 -0.00281 -0.00072 -0.00352 1.83852 A71 1.94223 0.00048 0.00268 0.00243 0.00511 1.94734 A72 1.87781 0.00007 0.00056 -0.00037 0.00019 1.87799 A73 1.95682 -0.00023 0.00039 -0.00050 -0.00014 1.95669 A74 1.94665 -0.00011 -0.00177 -0.00109 -0.00285 1.94380 A75 1.94355 0.00032 0.00124 0.00280 0.00404 1.94760 A76 1.91893 -0.00038 -0.00021 -0.00316 -0.00337 1.91557 A77 1.93110 -0.00035 0.00073 -0.00218 -0.00146 1.92965 A78 1.88261 -0.00003 -0.00217 -0.00146 -0.00363 1.87899 A79 1.89078 0.00024 -0.00078 0.00354 0.00276 1.89354 A80 1.89546 0.00023 0.00111 0.00053 0.00163 1.89710 D1 -0.30383 0.00011 0.00972 0.01284 0.02261 -0.28122 D2 2.09367 -0.00039 0.00695 0.00595 0.01292 2.10659 D3 -1.99697 -0.00004 0.00484 0.00973 0.01460 -1.98237 D4 0.30473 -0.00018 -0.01012 -0.01353 -0.02360 0.28113 D5 -2.02222 0.00002 -0.00786 -0.00830 -0.01615 -2.03838 D6 2.07733 -0.00045 -0.01044 -0.01546 -0.02587 2.05146 D7 1.39472 0.00012 -0.00251 -0.00695 -0.00945 1.38527 D8 -2.79506 0.00015 -0.00310 -0.00631 -0.00940 -2.80446 D9 -0.69953 0.00009 -0.00263 -0.00768 -0.01030 -0.70983 D10 -2.82125 -0.00028 -0.00584 -0.01364 -0.01948 -2.84073 D11 -0.72785 -0.00026 -0.00643 -0.01299 -0.01943 -0.74728 D12 1.36768 -0.00032 -0.00596 -0.01436 -0.02033 1.34735 D13 -0.72949 0.00006 -0.00076 -0.00757 -0.00833 -0.73782 D14 1.36392 0.00008 -0.00136 -0.00692 -0.00828 1.35564 D15 -2.82374 0.00002 -0.00089 -0.00829 -0.00918 -2.83291 D16 1.93906 -0.00002 -0.00310 -0.00122 -0.00435 1.93471 D17 -1.40602 -0.00004 0.01218 -0.00016 0.01194 -1.39408 D18 0.40007 -0.00001 -0.00350 -0.00255 -0.00596 0.39411 D19 -2.94501 -0.00004 0.01178 -0.00150 0.01033 -2.93468 D20 -2.00355 0.00012 -0.00449 -0.00182 -0.00629 -2.00984 D21 0.93456 0.00010 0.01079 -0.00076 0.00999 0.94455 D22 0.30296 -0.00014 -0.00959 -0.01279 -0.02244 0.28052 D23 -1.99040 -0.00039 -0.00266 -0.01931 -0.02200 -2.01240 D24 2.08046 0.00000 -0.00257 -0.01584 -0.01845 2.06201 D25 -0.30354 0.00015 0.00984 0.01298 0.02284 -0.28071 D26 1.98741 0.00054 0.00637 0.02326 0.02966 2.01707 D27 -2.03909 -0.00003 0.01210 0.01116 0.02326 -2.01583 D28 -2.99213 0.00009 -0.00535 -0.01242 -0.01781 -3.00994 D29 -0.85867 0.00001 -0.01010 -0.01434 -0.02448 -0.88315 D30 1.20571 0.00019 -0.00494 -0.00905 -0.01399 1.19172 D31 1.30920 -0.00028 0.00036 -0.02378 -0.02339 1.28581 D32 -2.84053 -0.00037 -0.00438 -0.02570 -0.03006 -2.87059 D33 -0.77615 -0.00018 0.00078 -0.02041 -0.01957 -0.79572 D34 -0.87396 0.00003 -0.00731 -0.01221 -0.01954 -0.89350 D35 1.25950 -0.00006 -0.01205 -0.01413 -0.02621 1.23329 D36 -2.95931 0.00013 -0.00690 -0.00885 -0.01572 -2.97502 D37 2.18712 0.00019 0.01444 0.01443 0.02892 2.21604 D38 -0.84421 0.00008 -0.00483 -0.00567 -0.01044 -0.85465 D39 -2.55419 0.00025 0.01567 0.01692 0.03252 -2.52168 D40 0.69766 0.00015 -0.00360 -0.00318 -0.00684 0.69082 D41 -0.16566 0.00007 0.01583 0.01058 0.02641 -0.13925 D42 3.08620 -0.00003 -0.00344 -0.00952 -0.01295 3.07325 D43 -2.70729 0.00015 0.02473 0.00804 0.03279 -2.67450 D44 -0.68464 0.00016 0.02316 0.00840 0.03159 -0.65305 D45 1.42233 0.00018 0.02334 0.00715 0.03051 1.45284 D46 0.63506 0.00007 0.01032 0.00647 0.01677 0.65184 D47 2.65771 0.00008 0.00876 0.00683 0.01557 2.67328 D48 -1.51850 0.00010 0.00894 0.00558 0.01449 -1.50401 D49 -2.35756 0.00002 0.00662 0.00340 0.01002 -2.34755 D50 -0.34931 -0.00002 0.00622 0.00270 0.00892 -0.34039 D51 1.76507 -0.00001 0.00383 0.00230 0.00612 1.77118 D52 0.60226 0.00015 0.01956 0.00533 0.02490 0.62716 D53 2.61051 0.00012 0.01917 0.00463 0.02380 2.63431 D54 -1.55830 0.00013 0.01678 0.00422 0.02100 -1.53730 D55 0.48343 0.00007 0.00874 0.00220 0.01096 0.49438 D56 2.49880 0.00020 0.01048 0.00292 0.01342 2.51223 D57 -1.61454 -0.00010 0.00666 0.00134 0.00804 -1.60650 D58 -2.75809 0.00017 0.02618 0.02056 0.04671 -2.71138 D59 -0.74271 0.00030 0.02793 0.02127 0.04918 -0.69353 D60 1.42713 0.00000 0.02410 0.01970 0.04379 1.47092 D61 0.40240 0.00028 0.01183 0.03440 0.04626 0.44866 D62 2.41357 0.00003 0.01101 0.03163 0.04267 2.45625 D63 -1.71277 0.00011 0.00672 0.03614 0.04289 -1.66988 D64 -2.63217 0.00017 -0.00668 0.01480 0.00808 -2.62409 D65 -0.62100 -0.00008 -0.00750 0.01203 0.00450 -0.61650 D66 1.53584 0.00000 -0.01179 0.01654 0.00472 1.54056 D67 1.05392 0.00009 0.00654 0.00166 0.00820 1.06212 D68 -3.13936 0.00004 0.00596 0.00048 0.00644 -3.13292 D69 -1.06007 0.00008 0.00547 0.00128 0.00675 -1.05333 D70 -1.06374 -0.00002 0.00369 -0.00014 0.00355 -1.06019 D71 1.02616 -0.00007 0.00311 -0.00132 0.00179 1.02796 D72 3.10545 -0.00003 0.00262 -0.00052 0.00210 3.10755 D73 3.10575 -0.00005 0.00537 -0.00044 0.00494 3.11068 D74 -1.08753 -0.00010 0.00479 -0.00162 0.00318 -1.08435 D75 0.99175 -0.00006 0.00430 -0.00082 0.00349 0.99524 D76 1.03283 -0.00004 0.01793 0.00085 0.01877 1.05160 D77 3.11098 0.00002 0.02005 0.00219 0.02224 3.13321 D78 -1.08528 0.00003 0.02134 0.00239 0.02371 -1.06157 D79 -1.00828 0.00002 0.01469 0.00170 0.01639 -0.99188 D80 1.06987 0.00008 0.01681 0.00305 0.01986 1.08973 D81 -3.12638 0.00009 0.01810 0.00324 0.02134 -3.10505 D82 -3.11755 -0.00008 0.01336 0.00160 0.01497 -3.10257 D83 -1.03939 -0.00002 0.01547 0.00295 0.01844 -1.02096 D84 1.04753 -0.00001 0.01677 0.00315 0.01991 1.06745 D85 -1.06536 -0.00021 -0.00573 -0.00428 -0.01000 -1.07536 D86 1.04715 -0.00023 -0.00511 -0.00455 -0.00966 1.03750 D87 3.13454 -0.00020 -0.00458 -0.00454 -0.00912 3.12542 D88 -3.11977 0.00007 -0.00973 0.00210 -0.00764 -3.12741 D89 -1.00726 0.00005 -0.00911 0.00183 -0.00729 -1.01455 D90 1.08012 0.00008 -0.00858 0.00184 -0.00675 1.07337 D91 1.05480 0.00009 -0.01052 0.00205 -0.00847 1.04634 D92 -3.11587 0.00007 -0.00990 0.00178 -0.00812 -3.12399 D93 -1.02848 0.00010 -0.00937 0.00179 -0.00758 -1.03606 D94 1.07586 0.00021 0.00023 0.00640 0.00664 1.08250 D95 -3.12174 0.00012 -0.00182 0.00430 0.00248 -3.11926 D96 -1.02808 -0.00006 -0.00011 0.00153 0.00143 -1.02665 D97 -1.04812 0.00005 -0.00296 0.00478 0.00182 -1.04630 D98 1.03746 -0.00004 -0.00501 0.00267 -0.00234 1.03512 D99 3.13113 -0.00022 -0.00330 -0.00009 -0.00339 3.12773 D100 3.12784 0.00020 -0.00269 0.00638 0.00368 3.13152 D101 -1.06977 0.00012 -0.00474 0.00427 -0.00048 -1.07024 D102 1.02390 -0.00007 -0.00303 0.00150 -0.00153 1.02237 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.170697 0.001800 NO RMS Displacement 0.042997 0.001200 NO Predicted change in Energy=-1.225202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.278599 -2.401764 0.205463 2 12 0 -3.060824 -0.188894 -0.270728 3 17 0 -0.560562 0.005362 -0.445747 4 17 0 -2.649911 -2.309511 1.016765 5 6 0 -4.408410 0.008506 -1.866117 6 1 0 -5.466487 0.019744 -1.564919 7 1 0 -4.247193 0.920054 -2.459741 8 1 0 -4.313339 -0.827610 -2.572414 9 6 0 0.663671 -3.844202 -0.991995 10 8 0 0.670008 -2.233165 2.061691 11 8 0 -3.421204 1.183336 1.231654 12 6 0 0.097540 -2.557538 3.353357 13 1 0 0.598623 -1.948653 4.114211 14 1 0 -0.946425 -2.244215 3.293932 15 6 0 0.202019 -4.043005 3.664568 16 1 0 1.242278 -4.380338 3.696993 17 1 0 -0.248518 -4.245800 4.641835 18 1 0 -0.331797 -4.633999 2.915295 19 6 0 -4.397134 2.232918 1.003893 20 1 0 -5.109370 1.811786 0.291044 21 1 0 -4.925275 2.423721 1.944623 22 6 0 -3.756896 3.494330 0.444678 23 1 0 -3.270300 3.287380 -0.512443 24 1 0 -4.527832 4.254526 0.280504 25 1 0 -3.011761 3.914218 1.127046 26 6 0 -2.713276 1.247354 2.497493 27 1 0 -1.735194 0.800830 2.304057 28 1 0 -2.554112 2.300491 2.750837 29 6 0 -3.463331 0.507371 3.594040 30 1 0 -4.448654 0.947432 3.776439 31 1 0 -3.593308 -0.543915 3.324850 32 1 0 -2.895271 0.561072 4.529300 33 6 0 2.099105 -1.976762 2.054429 34 1 0 2.576188 -2.644267 2.780004 35 1 0 2.440961 -2.272268 1.058647 36 6 0 2.406187 -0.513849 2.334300 37 1 0 2.056194 -0.211417 3.326837 38 1 0 3.488267 -0.349565 2.299345 39 1 0 1.930216 0.127691 1.588592 40 1 0 1.761997 -3.794186 -0.943995 41 1 0 0.394105 -4.869794 -0.701546 42 1 0 0.408825 -3.753002 -2.056223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586688 0.000000 3 Cl 2.509549 2.513897 0.000000 4 Cl 2.507956 2.514657 3.444264 0.000000 5 C 5.211160 2.097670 4.101633 4.095916 0.000000 6 H 5.992674 2.739649 5.031983 4.474776 1.100170 7 H 5.821300 2.725622 4.299312 5.006745 1.099682 8 H 5.145259 2.697130 4.393164 4.224361 1.098629 9 C 2.098191 5.268146 4.076307 4.167760 6.429110 10 O 2.091379 4.851632 3.579463 3.481315 6.800227 11 O 4.876677 2.066409 3.519172 3.583441 3.457020 12 C 3.174112 5.359080 4.629768 3.615199 7.357383 13 H 4.031519 5.976286 5.094615 4.503039 8.041466 14 H 3.163773 4.626211 4.381174 2.844577 6.609553 15 C 3.858766 6.402099 5.819407 4.260208 8.261917 16 H 4.291690 7.199145 6.296577 5.159562 9.063135 17 H 4.804453 6.964254 6.637261 4.759941 8.818007 18 H 3.511252 6.112061 5.733463 3.792270 7.812395 19 C 6.251408 3.045580 4.667198 4.866889 3.631128 20 H 6.410748 2.918022 4.949514 4.853936 2.897672 21 H 6.921098 3.899964 5.532906 5.333075 4.541162 22 C 6.849796 3.816080 4.814801 5.936099 4.232636 23 H 6.467768 3.490958 4.256615 5.835113 3.725418 24 H 7.897329 4.711683 5.858503 6.866968 4.759298 25 H 6.943423 4.334941 4.874547 6.235214 5.115098 26 C 4.949457 3.137937 3.852192 3.853292 4.842449 27 H 4.096630 3.060452 3.094180 3.488272 5.016393 28 H 5.811033 3.947614 4.411350 4.926287 5.477945 29 C 5.485257 3.947560 4.999796 3.903693 5.563753 30 H 6.431045 4.426835 5.816494 4.632380 5.720282 31 H 4.916246 3.652090 4.869974 3.055255 5.283530 32 H 5.858408 4.861084 5.523656 4.542945 6.595171 33 C 3.041838 5.935292 4.153736 4.872434 7.852370 34 H 3.851867 6.863798 5.221609 5.525683 8.798196 35 H 2.853191 6.031361 4.057085 5.091180 7.789098 36 C 3.912064 6.064650 4.098761 5.524891 8.022162 37 H 4.471225 6.255147 4.596389 5.646756 8.294953 38 H 4.773378 7.037164 4.904540 6.569903 8.935143 39 H 3.631811 5.335520 3.218302 5.219626 7.219930 40 H 2.724724 6.058962 4.480971 5.051116 7.306483 41 H 2.714105 5.833777 4.974331 4.332860 6.943931 42 H 2.722796 5.284820 4.202219 4.569769 6.114805 6 7 8 9 10 6 H 0.000000 7 H 1.760097 0.000000 8 H 1.750088 1.752541 0.000000 9 C 7.268918 6.997786 6.030604 0.000000 10 O 7.475592 7.386813 6.948687 3.452605 0.000000 11 O 3.654853 3.791830 4.394400 6.848866 5.394391 12 C 7.860676 8.047513 7.587046 4.567067 1.449599 13 H 8.538891 8.656111 8.372279 5.447080 2.073374 14 H 7.011769 7.349314 6.910636 4.849901 2.032583 15 C 8.716962 9.051774 8.344290 4.683613 2.462468 16 H 9.594580 9.804785 9.099022 4.754875 2.758995 17 H 9.162197 9.649240 8.958358 5.721312 3.398754 18 H 8.251950 8.664228 7.775360 4.108729 2.737928 19 C 3.555341 3.707135 4.707847 8.156390 6.836721 20 H 2.604523 3.017507 3.974855 8.183178 7.273103 21 H 4.288228 4.703109 5.599040 8.896455 7.280624 22 C 4.362789 3.911897 5.300155 8.686743 7.417305 23 H 4.075340 3.217223 4.718534 8.158773 7.254558 24 H 4.713813 4.325090 5.832088 9.703626 8.501782 25 H 5.332849 4.832841 6.153458 8.842637 7.226293 26 C 5.058695 5.199442 5.706982 7.035926 4.873453 27 H 5.431539 5.386847 5.751401 6.180197 3.879287 28 H 5.684143 5.649978 6.420039 7.881636 5.605703 29 C 5.555652 6.118252 6.366305 7.549838 5.190676 30 H 5.516039 6.239493 6.593710 8.475470 6.265561 31 H 5.266531 6.002688 5.947827 6.902820 4.756574 32 H 6.636542 7.127640 7.373853 7.909312 5.158301 33 C 8.621131 8.309318 7.990473 3.850780 1.451935 34 H 9.521551 9.312241 8.911464 4.396083 2.078100 35 H 8.640842 8.203742 7.803346 3.136060 2.035658 36 C 8.801570 8.325045 8.326243 5.019149 2.458594 37 H 8.976271 8.631188 8.703551 5.812793 2.758545 38 H 9.759946 9.170505 9.210191 5.569897 3.398090 39 H 8.041610 7.428137 7.563633 4.903009 2.717644 40 H 8.196499 7.786650 6.954281 1.100512 3.558564 41 H 7.681115 7.625958 6.480696 1.099484 3.829284 42 H 6.999592 6.608993 5.578817 1.098109 4.397197 11 12 13 14 15 11 O 0.000000 12 C 5.556737 0.000000 13 H 5.854699 1.095775 0.000000 14 H 4.703788 1.091588 1.774088 0.000000 15 C 6.808925 1.521309 2.178482 2.166089 0.000000 16 H 7.666839 2.179704 2.549794 3.084785 1.094067 17 H 7.153376 2.151780 2.504579 2.512023 1.095061 18 H 6.798563 2.165160 3.084503 2.496437 1.093455 19 C 1.451184 6.976427 7.219224 6.098884 8.223053 20 H 2.032143 7.455245 7.831903 6.542064 8.594772 21 H 2.075840 7.212915 7.371446 6.280248 8.430060 22 C 2.464288 7.742235 7.877950 6.996277 9.102314 23 H 2.737088 7.774949 7.986898 7.105451 9.123539 24 H 3.400224 8.788670 8.913882 8.008799 10.132739 25 H 2.763386 7.517170 7.505418 6.847431 8.949011 26 C 1.451761 4.807327 4.878208 3.993386 6.152147 27 H 2.034450 3.967188 4.035223 3.297622 5.391338 28 H 2.075524 5.567292 5.463859 4.851182 6.976468 29 C 2.457553 4.704402 4.775155 3.741137 5.843431 30 H 2.754493 5.756013 5.828928 4.762880 6.822443 31 H 2.719280 4.204503 4.490954 3.146103 5.173350 32 H 3.396805 4.479452 4.321842 3.632323 5.615915 33 C 6.413812 2.455764 2.548516 3.298961 3.234323 34 H 7.281252 2.545575 2.484904 3.582312 2.894063 35 H 6.807063 3.292218 3.582653 4.058530 3.865126 36 C 6.168853 3.247306 2.914453 3.892951 4.368399 37 H 6.028019 3.056356 2.400513 3.626164 4.270023 38 H 7.157551 4.181282 3.768403 4.923961 5.128817 39 H 5.466213 3.699129 3.530311 4.099900 4.969009 40 H 7.508312 4.771473 5.508618 5.262887 4.871786 41 H 7.411763 4.677256 5.636169 4.965333 4.447857 42 H 7.060219 5.548837 6.431637 5.721652 5.731869 16 17 18 19 20 16 H 0.000000 17 H 1.770113 0.000000 18 H 1.775699 1.771602 0.000000 19 C 9.098950 8.509959 8.205788 0.000000 20 H 9.501911 8.902337 8.441566 1.092148 0.000000 21 H 9.349050 8.580764 8.476653 1.095588 1.772761 22 C 9.878243 9.478104 9.159966 1.521114 2.164197 23 H 9.842591 9.614913 9.117699 2.163544 2.491014 24 H 10.932860 10.468490 10.176183 2.151110 2.511031 25 H 9.669598 9.304577 9.135209 2.182016 3.085302 26 C 6.982558 6.391242 6.358955 2.457144 3.305794 27 H 6.135969 5.757073 5.646282 3.290474 4.057008 28 H 7.742174 7.193439 7.283741 2.540297 3.580330 29 C 6.785503 5.833141 6.058125 3.249363 3.914170 30 H 7.796034 6.734961 6.988737 3.056491 3.651251 31 H 6.183811 5.160041 5.247282 3.707260 4.129377 32 H 6.498429 5.488532 6.013749 4.180808 4.942604 33 C 3.034690 4.165877 3.702874 7.811923 8.332151 34 H 2.373631 3.743031 3.526147 8.693026 9.226003 35 H 3.583527 4.895647 4.088166 8.188970 8.618365 36 C 4.261614 5.128317 4.980938 7.456533 8.128166 37 H 4.263728 4.828785 5.042925 7.281228 8.040815 38 H 4.821309 5.884851 5.773097 8.398033 9.089779 39 H 5.024036 5.761649 5.436040 6.693968 7.353610 40 H 4.706639 5.953791 4.470278 8.834882 8.953655 41 H 4.506230 5.417938 3.696495 8.735731 8.713035 42 H 5.847024 6.748254 5.103006 8.263945 8.180893 21 22 23 24 25 21 H 0.000000 22 C 2.182006 0.000000 23 H 3.085778 1.093473 0.000000 24 H 2.505814 1.095077 1.773562 0.000000 25 H 2.559600 1.094147 1.774173 1.769439 0.000000 26 C 2.565628 3.217467 3.678546 4.153401 3.013202 27 H 3.597163 3.847013 4.058590 4.880738 3.564851 28 H 2.507505 2.861872 3.483658 3.717038 2.334578 29 C 2.920660 4.350470 4.962752 5.114084 4.230435 30 H 2.400447 4.250394 5.025772 4.812972 4.229157 31 H 3.533557 4.962819 5.432124 5.759029 5.004347 32 H 3.777689 5.102013 5.743916 5.861666 4.778336 33 C 8.289646 8.174160 7.945472 9.267796 7.853957 34 H 9.091441 9.123819 8.955783 10.213126 8.773321 35 H 8.780586 8.487876 8.123823 9.579594 8.246785 36 C 7.907687 7.590769 7.401067 8.662338 7.100663 37 H 7.589162 7.472043 7.439972 8.519049 6.895225 38 H 8.865926 8.408787 8.173845 9.462093 7.861584 39 H 7.238527 6.707163 6.437650 7.774847 6.242912 40 H 9.577374 9.247111 8.698208 10.288008 9.300402 41 H 9.407092 9.407614 8.944446 10.413601 9.597007 42 H 9.089076 8.725340 8.092355 9.692852 8.978857 26 27 28 29 30 26 C 0.000000 27 H 1.092449 0.000000 28 H 1.094813 1.766132 0.000000 29 C 1.520715 2.176381 2.180127 0.000000 30 H 2.176509 3.090674 2.543996 1.094433 0.000000 31 H 2.160467 2.510566 3.082218 1.092959 1.777544 32 H 2.152288 2.520907 2.510956 1.095577 1.768918 33 C 5.809495 4.741221 6.358640 6.283471 7.374915 34 H 6.572895 5.539245 7.125409 6.860850 7.952457 35 H 6.405011 5.332471 6.980285 7.001091 8.075868 36 C 5.416398 4.345151 5.718268 6.089424 7.155694 37 H 5.056053 4.055287 5.281703 5.572541 6.622547 38 H 6.406914 5.348643 6.613394 7.122871 8.176718 39 H 4.862279 3.794764 5.116744 5.766830 6.793278 40 H 7.568952 6.625282 8.332207 8.148694 9.128944 41 H 7.570282 6.761918 8.486691 7.889599 8.794588 42 H 7.448987 6.659298 8.278382 8.066588 8.927997 31 32 33 34 35 31 H 0.000000 32 H 1.777344 0.000000 33 C 6.005879 6.124490 0.000000 34 H 6.539955 6.578077 1.095276 0.000000 35 H 6.673476 6.967684 1.093513 1.766279 0.000000 36 C 6.080792 5.837717 1.520770 2.183170 2.172679 37 H 5.659278 5.153607 2.176535 2.547190 3.088662 38 H 7.158082 6.822867 2.153492 2.515667 2.516539 39 H 5.828804 5.667531 2.162002 3.085530 2.510280 40 H 7.580672 8.403296 3.522388 3.981632 2.605341 41 H 7.129134 8.226546 4.344198 4.672863 3.746337 42 H 7.434464 8.537998 4.786390 5.414411 4.003070 36 37 38 39 40 36 C 0.000000 37 H 1.095030 0.000000 38 H 1.095038 1.767953 0.000000 39 H 1.092796 1.775489 1.777770 0.000000 40 H 4.682179 5.582364 5.036335 4.671553 0.000000 41 H 5.677947 6.378941 6.245931 5.707821 1.756941 42 H 5.810186 6.650863 6.327505 5.537064 1.752091 41 42 41 H 0.000000 42 H 1.755730 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.730437 -1.304116 0.021872 2 12 0 -1.841556 -1.136587 0.299599 3 17 0 -0.181635 -1.075711 -1.587365 4 17 0 0.104356 -0.661765 1.819952 5 6 0 -3.272513 -2.638737 0.609636 6 1 0 -3.990654 -2.419460 1.413729 7 1 0 -3.870795 -2.859357 -0.286291 8 1 0 -2.797244 -3.588240 0.891682 9 6 0 3.121752 -2.874216 -0.015968 10 8 0 2.683225 0.546380 -0.182392 11 8 0 -2.701740 0.729246 0.078700 12 6 0 2.737155 1.600898 0.810796 13 1 0 2.856074 2.557758 0.290220 14 1 0 1.759259 1.591710 1.295771 15 6 0 3.848288 1.371047 1.824173 16 1 0 4.833795 1.346301 1.349675 17 1 0 3.848493 2.182920 2.559034 18 1 0 3.696118 0.429301 2.358591 19 6 0 -4.145857 0.828280 -0.024515 20 1 0 -4.531984 -0.030338 0.529082 21 1 0 -4.467248 1.740801 0.489613 22 6 0 -4.617222 0.793563 -1.470336 23 1 0 -4.318820 -0.142555 -1.950257 24 1 0 -5.709720 0.862049 -1.501156 25 1 0 -4.212411 1.625345 -2.054651 26 6 0 -1.974148 1.976899 -0.068203 27 1 0 -1.007705 1.698855 -0.494964 28 1 0 -2.496969 2.596548 -0.803940 29 6 0 -1.816598 2.690987 1.265149 30 1 0 -2.786297 2.955992 1.697861 31 1 0 -1.276893 2.059024 1.975008 32 1 0 -1.250408 3.617877 1.121644 33 6 0 3.555400 0.719273 -1.330229 34 1 0 4.485510 1.189171 -0.993001 35 1 0 3.798555 -0.293302 -1.663903 36 6 0 2.877385 1.518149 -2.432425 37 1 0 2.623115 2.529647 -2.098797 38 1 0 3.551426 1.610992 -3.290420 39 1 0 1.961053 1.020331 -2.759100 40 1 0 3.899071 -2.743485 -0.783959 41 1 0 3.655009 -2.983614 0.939298 42 1 0 2.663118 -3.850598 -0.221339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4388215 0.2031140 0.1862768 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 947.0667323354 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8489 LenP2D= 22969. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.53D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001747 -0.001127 0.002707 Ang= -0.39 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003579160 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8489 LenP2D= 22969. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000502298 -0.000223535 0.000383305 2 12 0.000677444 -0.000344991 -0.001448456 3 17 -0.000009825 0.000182891 0.000230219 4 17 -0.000158943 -0.000611954 0.000259384 5 6 -0.000326100 0.000500618 0.000261898 6 1 -0.000011437 -0.000148555 0.000103237 7 1 0.000006074 0.000003305 0.000050871 8 1 0.000043282 -0.000018971 -0.000103696 9 6 -0.000046657 0.000074983 0.000032512 10 8 -0.000070378 0.000034952 -0.000349252 11 8 0.000352809 0.000232869 0.001106258 12 6 0.000168967 0.000379208 0.000048036 13 1 0.000033024 0.000045306 -0.000025719 14 1 -0.000185580 -0.000159760 0.000002107 15 6 -0.000069537 0.000005257 0.000015233 16 1 0.000094821 -0.000088704 -0.000070256 17 1 0.000025131 0.000037241 0.000066467 18 1 0.000032363 0.000005215 -0.000024447 19 6 -0.000561233 0.000066692 -0.000097673 20 1 -0.000079130 -0.000058004 0.000112318 21 1 0.000150917 0.000004485 0.000079657 22 6 0.000242645 0.000012444 0.000048062 23 1 -0.000034452 0.000007225 -0.000012447 24 1 0.000006830 -0.000034980 -0.000033541 25 1 -0.000020943 0.000038450 0.000118559 26 6 -0.000479613 -0.000064495 -0.001150192 27 1 0.000053094 0.000031067 0.000209452 28 1 0.000097523 0.000204052 0.000049405 29 6 0.000058721 0.000045881 0.000058086 30 1 -0.000002421 -0.000035216 0.000078187 31 1 -0.000045196 0.000041233 -0.000124575 32 1 -0.000087704 0.000099391 0.000017636 33 6 -0.000616793 -0.000228179 -0.000000537 34 1 0.000118282 -0.000016671 -0.000004827 35 1 0.000329397 -0.000056597 0.000051676 36 6 -0.000143425 0.000196432 0.000753989 37 1 0.000053222 -0.000127155 -0.000044136 38 1 0.000027279 -0.000073039 -0.000267952 39 1 0.000010170 0.000103139 -0.000286664 40 1 0.000010612 -0.000073857 -0.000119374 41 1 0.000010342 -0.000047831 0.000035043 42 1 -0.000155879 0.000060157 -0.000007856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448456 RMS 0.000275608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923127 RMS 0.000169483 Search for a local minimum. Step number 24 out of a maximum of 50 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 22 23 24 DE= -1.46D-04 DEPred=-1.23D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.5227D+00 5.9223D-01 Trust test= 1.19D+00 RLast= 1.97D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00167 0.00230 0.00246 0.00266 0.00288 Eigenvalues --- 0.00399 0.00745 0.00784 0.00895 0.01216 Eigenvalues --- 0.01373 0.01531 0.01575 0.01805 0.01869 Eigenvalues --- 0.02925 0.03612 0.04394 0.04465 0.04839 Eigenvalues --- 0.04864 0.04957 0.05213 0.05304 0.05366 Eigenvalues --- 0.05374 0.05405 0.05419 0.05436 0.05439 Eigenvalues --- 0.05503 0.05519 0.05539 0.05599 0.05602 Eigenvalues --- 0.05620 0.05646 0.05840 0.06054 0.09151 Eigenvalues --- 0.09673 0.09722 0.09775 0.11044 0.11092 Eigenvalues --- 0.11129 0.11213 0.11413 0.11942 0.12905 Eigenvalues --- 0.12994 0.13041 0.13303 0.13350 0.13985 Eigenvalues --- 0.14204 0.14684 0.15301 0.15505 0.15637 Eigenvalues --- 0.15758 0.15952 0.15992 0.15999 0.16000 Eigenvalues --- 0.16003 0.16016 0.16026 0.16027 0.16074 Eigenvalues --- 0.16091 0.16131 0.16183 0.16337 0.16535 Eigenvalues --- 0.16815 0.17110 0.19681 0.22508 0.23004 Eigenvalues --- 0.23933 0.24393 0.25009 0.26578 0.28514 Eigenvalues --- 0.28557 0.28825 0.29462 0.30940 0.36122 Eigenvalues --- 0.37015 0.37149 0.37210 0.37215 0.37223 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37233 0.37240 Eigenvalues --- 0.37244 0.37264 0.37275 0.37280 0.37317 Eigenvalues --- 0.37339 0.37380 0.37471 0.37662 0.38668 Eigenvalues --- 0.40153 0.41590 0.42888 0.52731 0.58078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-1.98405254D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09139 0.16334 -0.25473 Iteration 1 RMS(Cart)= 0.03330478 RMS(Int)= 0.00030097 Iteration 2 RMS(Cart)= 0.00055126 RMS(Int)= 0.00003786 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74236 0.00016 0.00019 0.00460 0.00479 4.74715 R2 4.73935 -0.00001 0.00241 0.00261 0.00502 4.74437 R3 3.96501 -0.00006 -0.00002 -0.00127 -0.00129 3.96372 R4 3.95213 -0.00022 0.00027 -0.00359 -0.00332 3.94881 R5 4.75058 0.00007 -0.00280 -0.00344 -0.00624 4.74433 R6 4.75201 0.00070 0.00130 0.00667 0.00796 4.75998 R7 3.96402 -0.00002 0.00023 0.00003 0.00026 3.96428 R8 3.90495 0.00080 -0.00328 0.00680 0.00353 3.90847 R9 2.07902 0.00004 0.00032 0.00021 0.00054 2.07956 R10 2.07810 -0.00003 -0.00005 -0.00031 -0.00036 2.07774 R11 2.07611 0.00008 -0.00032 0.00002 -0.00030 2.07581 R12 2.07967 0.00000 0.00010 -0.00001 0.00009 2.07976 R13 2.07772 0.00005 0.00006 0.00015 0.00022 2.07794 R14 2.07513 0.00005 -0.00001 0.00015 0.00014 2.07527 R15 2.73935 -0.00009 -0.00032 -0.00035 -0.00067 2.73868 R16 2.74376 -0.00025 0.00003 -0.00177 -0.00173 2.74202 R17 2.74234 0.00019 -0.00009 0.00113 0.00104 2.74338 R18 2.74343 -0.00092 0.00115 -0.00307 -0.00192 2.74151 R19 2.07072 0.00002 0.00002 0.00004 0.00006 2.07078 R20 2.06280 0.00013 0.00002 0.00038 0.00039 2.06320 R21 2.87486 0.00004 -0.00006 0.00037 0.00031 2.87517 R22 2.06749 0.00012 -0.00014 0.00012 -0.00002 2.06747 R23 2.06937 0.00004 0.00000 0.00010 0.00010 2.06947 R24 2.06633 0.00000 0.00001 -0.00002 -0.00001 2.06632 R25 2.06386 0.00000 0.00002 -0.00028 -0.00026 2.06360 R26 2.07036 0.00000 -0.00018 -0.00047 -0.00064 2.06972 R27 2.87449 0.00005 -0.00045 0.00051 0.00006 2.87455 R28 2.06636 -0.00001 -0.00008 0.00000 -0.00008 2.06628 R29 2.06939 -0.00002 0.00006 -0.00018 -0.00012 2.06927 R30 2.06764 0.00007 0.00021 0.00011 0.00032 2.06796 R31 2.06443 0.00000 0.00022 -0.00050 -0.00028 2.06415 R32 2.06890 0.00022 0.00026 0.00105 0.00131 2.07021 R33 2.87373 -0.00001 -0.00039 0.00008 -0.00030 2.87343 R34 2.06818 0.00000 0.00010 -0.00023 -0.00013 2.06805 R35 2.06539 0.00000 -0.00004 0.00004 -0.00001 2.06539 R36 2.07034 -0.00002 0.00009 -0.00024 -0.00015 2.07019 R37 2.06977 0.00006 0.00002 0.00027 0.00029 2.07006 R38 2.06644 0.00007 -0.00012 0.00028 0.00016 2.06660 R39 2.87384 0.00012 -0.00008 0.00051 0.00043 2.87427 R40 2.06931 -0.00010 0.00015 -0.00040 -0.00025 2.06906 R41 2.06932 0.00003 0.00001 0.00016 0.00016 2.06948 R42 2.06509 0.00025 -0.00021 0.00050 0.00029 2.06538 A1 1.51319 0.00001 -0.00028 0.00081 0.00044 1.51363 A2 2.16732 0.00008 -0.00044 -0.00163 -0.00204 2.16528 A3 1.77619 -0.00029 -0.00024 -0.00311 -0.00336 1.77283 A4 2.25819 -0.00024 -0.00130 -0.00641 -0.00774 2.25045 A5 1.71003 -0.00005 0.00327 0.00226 0.00558 1.71560 A6 1.93721 0.00039 -0.00027 0.00758 0.00731 1.94451 A7 1.50905 -0.00011 0.00053 0.00160 0.00204 1.51109 A8 2.18795 0.00041 0.00002 0.00666 0.00670 2.19465 A9 1.74442 0.00014 -0.00119 0.00121 0.00004 1.74447 A10 2.18185 0.00008 -0.00311 0.00419 0.00106 2.18292 A11 1.78878 0.00030 0.00387 -0.00627 -0.00238 1.78640 A12 1.95890 -0.00067 0.00057 -0.00747 -0.00691 1.95199 A13 1.59036 0.00010 0.00284 0.00176 0.00439 1.59475 A14 1.59070 0.00000 0.00151 0.00001 0.00128 1.59197 A15 1.99389 -0.00016 -0.00415 -0.00364 -0.00778 1.98611 A16 1.97619 -0.00001 0.00125 0.00075 0.00196 1.97815 A17 1.94093 0.00005 0.00286 0.00199 0.00483 1.94576 A18 1.85492 0.00011 -0.00060 0.00099 0.00038 1.85530 A19 1.84108 0.00003 0.00014 -0.00037 -0.00020 1.84088 A20 1.84536 -0.00001 0.00071 0.00044 0.00109 1.84645 A21 1.97366 0.00024 0.00016 0.00382 0.00398 1.97765 A22 1.96102 -0.00001 0.00005 -0.00053 -0.00049 1.96053 A23 1.97336 -0.00024 0.00028 -0.00317 -0.00289 1.97048 A24 1.84997 -0.00008 -0.00035 -0.00024 -0.00060 1.84937 A25 1.84431 0.00001 -0.00014 0.00028 0.00014 1.84445 A26 1.85104 0.00007 -0.00006 -0.00017 -0.00023 1.85081 A27 2.20644 0.00031 -0.00031 0.00180 0.00140 2.20784 A28 2.04456 0.00023 -0.00060 0.00136 0.00066 2.04522 A29 2.01825 -0.00053 0.00250 -0.00234 0.00007 2.01832 A30 2.07541 0.00013 -0.00044 -0.00073 -0.00135 2.07405 A31 2.18729 0.00048 0.00083 -0.00080 -0.00015 2.18714 A32 2.01850 -0.00062 0.00092 0.00104 0.00177 2.02027 A33 1.88996 -0.00003 0.00123 0.00011 0.00134 1.89130 A34 1.83895 0.00016 -0.00131 0.00034 -0.00097 1.83798 A35 1.95374 -0.00013 0.00085 0.00029 0.00114 1.95488 A36 1.89193 0.00004 -0.00074 0.00051 -0.00023 1.89170 A37 1.94887 0.00005 -0.00037 -0.00015 -0.00054 1.94833 A38 1.93595 -0.00007 0.00028 -0.00104 -0.00075 1.93519 A39 1.95242 0.00005 0.00038 0.00103 0.00141 1.95383 A40 1.91254 -0.00005 -0.00039 -0.00070 -0.00108 1.91146 A41 1.93269 -0.00002 0.00028 0.00028 0.00055 1.93324 A42 1.88351 0.00001 -0.00036 -0.00040 -0.00076 1.88275 A43 1.89425 -0.00005 0.00019 -0.00098 -0.00079 1.89346 A44 1.88660 0.00005 -0.00013 0.00075 0.00063 1.88722 A45 1.83602 0.00006 0.00241 -0.00062 0.00181 1.83783 A46 1.89166 0.00002 -0.00029 0.00072 0.00040 1.89206 A47 1.95457 -0.00023 -0.00303 -0.00060 -0.00364 1.95093 A48 1.88939 -0.00003 0.00007 -0.00014 -0.00007 1.88932 A49 1.93296 0.00020 0.00122 0.00220 0.00344 1.93640 A50 1.95428 0.00000 -0.00016 -0.00151 -0.00169 1.95259 A51 1.93066 0.00002 -0.00002 0.00047 0.00043 1.93109 A52 1.91184 -0.00002 0.00155 0.00015 0.00170 1.91355 A53 1.95584 -0.00007 -0.00249 -0.00104 -0.00353 1.95231 A54 1.88961 -0.00002 0.00039 -0.00057 -0.00018 1.88942 A55 1.89174 0.00006 -0.00039 0.00121 0.00081 1.89255 A56 1.88235 0.00002 0.00108 -0.00022 0.00086 1.88321 A57 1.83814 0.00020 -0.00031 -0.00103 -0.00137 1.83677 A58 1.89134 0.00003 -0.00189 0.00160 -0.00029 1.89105 A59 1.94632 -0.00015 0.00169 0.00354 0.00522 1.95154 A60 1.87968 -0.00005 0.00024 -0.00141 -0.00117 1.87851 A61 1.95021 -0.00002 0.00186 -0.00204 -0.00019 1.95003 A62 1.95296 0.00000 -0.00162 -0.00073 -0.00234 1.95061 A63 1.94827 0.00011 -0.00135 0.00257 0.00122 1.94949 A64 1.92741 -0.00014 0.00149 -0.00080 0.00070 1.92811 A65 1.91343 0.00003 -0.00042 -0.00044 -0.00086 1.91257 A66 1.89731 -0.00001 0.00019 -0.00001 0.00017 1.89748 A67 1.88055 -0.00010 0.00036 -0.00180 -0.00145 1.87911 A68 1.89554 0.00011 -0.00027 0.00042 0.00014 1.89568 A69 1.89420 0.00010 0.00050 0.00028 0.00077 1.89497 A70 1.83852 0.00021 -0.00180 0.00189 0.00009 1.83862 A71 1.94734 -0.00014 0.00188 0.00100 0.00287 1.95021 A72 1.87799 -0.00010 0.00031 -0.00154 -0.00123 1.87676 A73 1.95669 -0.00003 0.00019 -0.00056 -0.00039 1.95630 A74 1.94380 -0.00002 -0.00119 -0.00099 -0.00217 1.94163 A75 1.94760 -0.00003 0.00102 0.00139 0.00241 1.95000 A76 1.91557 -0.00019 -0.00042 -0.00235 -0.00277 1.91280 A77 1.92965 -0.00003 0.00025 -0.00083 -0.00059 1.92906 A78 1.87899 0.00017 -0.00147 0.00041 -0.00106 1.87793 A79 1.89354 0.00013 -0.00016 0.00256 0.00240 1.89593 A80 1.89710 -0.00003 0.00073 -0.00116 -0.00043 1.89667 D1 -0.28122 -0.00004 0.00717 0.00701 0.01422 -0.26699 D2 2.10659 -0.00031 0.00483 -0.00204 0.00280 2.10939 D3 -1.98237 0.00000 0.00388 0.00444 0.00834 -1.97403 D4 0.28113 0.00000 -0.00747 -0.00764 -0.01506 0.26608 D5 -2.03838 0.00004 -0.00561 -0.00173 -0.00734 -2.04572 D6 2.05146 -0.00030 -0.00785 -0.01074 -0.01856 2.03290 D7 1.38527 0.00001 -0.00218 0.00262 0.00044 1.38571 D8 -2.80446 0.00008 -0.00249 0.00466 0.00218 -2.80229 D9 -0.70983 0.00000 -0.00232 0.00177 -0.00055 -0.71038 D10 -2.84073 -0.00016 -0.00485 -0.00575 -0.01059 -2.85133 D11 -0.74728 -0.00009 -0.00515 -0.00371 -0.00886 -0.75614 D12 1.34735 -0.00018 -0.00499 -0.00660 -0.01158 1.33577 D13 -0.73782 -0.00001 -0.00116 0.00083 -0.00034 -0.73815 D14 1.35564 0.00006 -0.00147 0.00287 0.00140 1.35704 D15 -2.83291 -0.00003 -0.00130 -0.00002 -0.00133 -2.83424 D16 1.93471 -0.00004 -0.00202 0.00204 -0.00001 1.93470 D17 -1.39408 -0.00006 0.00749 0.00730 0.01472 -1.37935 D18 0.39411 -0.00001 -0.00238 0.00116 -0.00113 0.39298 D19 -2.93468 -0.00002 0.00713 0.00642 0.01360 -2.92108 D20 -2.00984 0.00009 -0.00293 0.00271 -0.00023 -2.01007 D21 0.94455 0.00008 0.00658 0.00797 0.01451 0.95906 D22 0.28052 0.00000 -0.00709 -0.00726 -0.01438 0.26614 D23 -2.01240 -0.00024 -0.00341 -0.01792 -0.02136 -2.03375 D24 2.06201 0.00028 -0.00303 -0.01339 -0.01646 2.04555 D25 -0.28071 -0.00001 0.00726 0.00715 0.01442 -0.26628 D26 2.01707 0.00049 0.00606 0.01972 0.02580 2.04286 D27 -2.01583 -0.00012 0.00848 0.00541 0.01388 -2.00194 D28 -3.00994 0.00009 -0.00444 0.00951 0.00504 -3.00490 D29 -0.88315 0.00011 -0.00754 0.00859 0.00102 -0.88213 D30 1.19172 0.00013 -0.00387 0.01107 0.00720 1.19892 D31 1.28581 -0.00026 -0.00195 -0.00485 -0.00679 1.27902 D32 -2.87059 -0.00024 -0.00505 -0.00577 -0.01081 -2.88140 D33 -0.79572 -0.00022 -0.00138 -0.00329 -0.00463 -0.80035 D34 -0.89350 -0.00004 -0.00563 0.00936 0.00371 -0.88978 D35 1.23329 -0.00002 -0.00872 0.00844 -0.00031 1.23299 D36 -2.97502 -0.00001 -0.00506 0.01091 0.00587 -2.96915 D37 2.21604 0.00016 0.01022 0.01499 0.02525 2.24129 D38 -0.85465 0.00020 -0.00349 0.02374 0.02031 -0.83434 D39 -2.52168 0.00013 0.01120 0.01585 0.02698 -2.49470 D40 0.69082 0.00016 -0.00252 0.02460 0.02203 0.71285 D41 -0.13925 -0.00002 0.01073 0.01056 0.02128 -0.11796 D42 3.07325 0.00001 -0.00299 0.01931 0.01634 3.08959 D43 -2.67450 0.00005 0.01598 0.01633 0.03233 -2.64217 D44 -0.65305 0.00016 0.01505 0.01713 0.03220 -0.62085 D45 1.45284 0.00010 0.01505 0.01625 0.03131 1.48415 D46 0.65184 0.00000 0.00695 0.01080 0.01774 0.66958 D47 2.67328 0.00011 0.00602 0.01161 0.01761 2.69089 D48 -1.50401 0.00004 0.00602 0.01072 0.01672 -1.48729 D49 -2.34755 -0.00005 0.00439 0.00227 0.00666 -2.34089 D50 -0.34039 -0.00002 0.00408 0.00157 0.00564 -0.33475 D51 1.77118 0.00001 0.00257 0.00211 0.00467 1.77586 D52 0.62716 0.00002 0.01255 0.00736 0.01992 0.64708 D53 2.63431 0.00005 0.01224 0.00666 0.01891 2.65322 D54 -1.53730 0.00008 0.01073 0.00720 0.01793 -1.51936 D55 0.49438 0.00005 0.00559 -0.00159 0.00401 0.49839 D56 2.51223 0.00004 0.00673 -0.00172 0.00502 2.51725 D57 -1.60650 -0.00010 0.00423 -0.00353 0.00072 -1.60578 D58 -2.71138 0.00006 0.01802 -0.00957 0.00843 -2.70295 D59 -0.69353 0.00006 0.01916 -0.00971 0.00944 -0.68409 D60 1.47092 -0.00009 0.01666 -0.01152 0.00514 1.47606 D61 0.44866 -0.00008 0.01044 -0.04069 -0.03023 0.41843 D62 2.45625 -0.00003 0.00968 -0.04208 -0.03238 2.42387 D63 -1.66988 -0.00010 0.00745 -0.03956 -0.03208 -1.70196 D64 -2.62409 -0.00008 -0.00277 -0.03213 -0.03493 -2.65902 D65 -0.61650 -0.00003 -0.00353 -0.03353 -0.03708 -0.65357 D66 1.54056 -0.00010 -0.00576 -0.03100 -0.03678 1.50378 D67 1.06212 -0.00009 0.00418 -0.00458 -0.00040 1.06172 D68 -3.13292 -0.00008 0.00372 -0.00489 -0.00117 -3.13409 D69 -1.05333 -0.00006 0.00349 -0.00423 -0.00074 -1.05407 D70 -1.06019 0.00000 0.00226 -0.00483 -0.00256 -1.06275 D71 1.02796 0.00001 0.00180 -0.00514 -0.00334 1.02462 D72 3.10755 0.00004 0.00157 -0.00448 -0.00291 3.10465 D73 3.11068 -0.00002 0.00327 -0.00465 -0.00138 3.10930 D74 -1.08435 -0.00001 0.00281 -0.00496 -0.00215 -1.08651 D75 0.99524 0.00001 0.00258 -0.00430 -0.00172 0.99352 D76 1.05160 0.00007 0.01113 -0.00755 0.00358 1.05518 D77 3.13321 0.00005 0.01256 -0.00786 0.00469 3.13791 D78 -1.06157 0.00002 0.01337 -0.00871 0.00465 -1.05691 D79 -0.99188 0.00002 0.00921 -0.00782 0.00140 -0.99049 D80 1.08973 0.00000 0.01064 -0.00813 0.00251 1.09224 D81 -3.10505 -0.00003 0.01146 -0.00898 0.00247 -3.10257 D82 -3.10257 -0.00008 0.00838 -0.00815 0.00024 -3.10233 D83 -1.02096 -0.00010 0.00981 -0.00846 0.00136 -1.01960 D84 1.06745 -0.00013 0.01063 -0.00931 0.00132 1.06877 D85 -1.07536 0.00007 -0.00392 -0.00683 -0.01074 -1.08611 D86 1.03750 0.00004 -0.00357 -0.00566 -0.00922 1.02828 D87 3.12542 0.00010 -0.00324 -0.00591 -0.00915 3.11628 D88 -3.12741 -0.00007 -0.00581 -0.00651 -0.01233 -3.13974 D89 -1.01455 -0.00011 -0.00545 -0.00535 -0.01080 -1.02535 D90 1.07337 -0.00005 -0.00512 -0.00560 -0.01073 1.06264 D91 1.04634 0.00001 -0.00630 -0.00275 -0.00905 1.03729 D92 -3.12399 -0.00003 -0.00594 -0.00158 -0.00752 -3.13151 D93 -1.03606 0.00004 -0.00561 -0.00184 -0.00746 -1.04352 D94 1.08250 0.00000 0.00073 0.00824 0.00898 1.09148 D95 -3.11926 0.00006 -0.00073 0.00809 0.00737 -3.11189 D96 -1.02665 -0.00012 0.00008 0.00463 0.00471 -1.02194 D97 -1.04630 0.00000 -0.00139 0.00755 0.00616 -1.04014 D98 1.03512 0.00006 -0.00285 0.00740 0.00455 1.03967 D99 3.12773 -0.00012 -0.00204 0.00394 0.00189 3.12963 D100 3.13152 0.00016 -0.00108 0.01061 0.00954 3.14106 D101 -1.07024 0.00022 -0.00253 0.01047 0.00793 -1.06231 D102 1.02237 0.00004 -0.00173 0.00700 0.00527 1.02764 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.113374 0.001800 NO RMS Displacement 0.033395 0.001200 NO Predicted change in Energy=-6.198249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.277108 -2.420329 0.193667 2 12 0 -3.050749 -0.188451 -0.297618 3 17 0 -0.552134 -0.012655 -0.468182 4 17 0 -2.662460 -2.329324 0.971478 5 6 0 -4.406631 0.045114 -1.881231 6 1 0 -5.460385 0.062988 -1.564556 7 1 0 -4.243437 0.964036 -2.462464 8 1 0 -4.330860 -0.781287 -2.600924 9 6 0 0.666834 -3.865724 -0.997700 10 8 0 0.654261 -2.239637 2.055499 11 8 0 -3.401646 1.169558 1.222396 12 6 0 0.072644 -2.556011 3.344663 13 1 0 0.543251 -1.918471 4.101541 14 1 0 -0.979163 -2.274794 3.263187 15 6 0 0.214426 -4.031579 3.687408 16 1 0 1.262747 -4.339900 3.741458 17 1 0 -0.243922 -4.226346 4.662735 18 1 0 -0.291772 -4.652784 2.943431 19 6 0 -4.392565 2.210329 1.016478 20 1 0 -5.114090 1.786476 0.314886 21 1 0 -4.905028 2.392887 1.967068 22 6 0 -3.769682 3.479663 0.455505 23 1 0 -3.298415 3.283066 -0.511369 24 1 0 -4.546390 4.237823 0.310694 25 1 0 -3.015101 3.895759 1.130043 26 6 0 -2.678635 1.227296 2.478810 27 1 0 -1.712295 0.760333 2.275702 28 1 0 -2.494117 2.279295 2.722499 29 6 0 -3.425725 0.512946 3.594000 30 1 0 -4.394597 0.980057 3.795802 31 1 0 -3.589424 -0.535869 3.333730 32 1 0 -2.837046 0.556449 4.516863 33 6 0 2.078735 -1.963409 2.060070 34 1 0 2.560932 -2.629148 2.784115 35 1 0 2.431886 -2.247902 1.064930 36 6 0 2.367555 -0.498393 2.349469 37 1 0 2.016537 -0.204884 3.344174 38 1 0 3.448014 -0.323206 2.314618 39 1 0 1.885194 0.141420 1.606161 40 1 0 1.765382 -3.820541 -0.948877 41 1 0 0.393132 -4.890293 -0.707077 42 1 0 0.413050 -3.774156 -2.062227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.593846 0.000000 3 Cl 2.512086 2.510593 0.000000 4 Cl 2.510612 2.518871 3.448630 0.000000 5 C 5.237993 2.097808 4.105752 4.100980 0.000000 6 H 6.010371 2.733989 5.029780 4.470236 1.100454 7 H 5.851557 2.727139 4.307761 5.013748 1.099492 8 H 5.189326 2.700992 4.406604 4.235804 1.098471 9 C 2.097510 5.275688 4.075832 4.162017 6.466478 10 O 2.089621 4.844752 3.575444 3.490527 6.806655 11 O 4.869118 2.068275 3.517869 3.584903 3.450634 12 C 3.173249 5.350433 4.625667 3.628248 7.357970 13 H 4.024467 5.938216 5.070934 4.499187 8.009405 14 H 3.152144 4.617752 4.384375 2.844010 6.602617 15 C 3.878654 6.427397 5.831663 4.307020 8.305621 16 H 4.317723 7.221836 6.303960 5.207923 9.109601 17 H 4.820308 6.984839 6.646540 4.803477 8.854208 18 H 3.541930 6.168194 5.765213 3.860987 7.891747 19 C 6.249559 3.046549 4.679187 4.858368 3.617330 20 H 6.411575 2.921108 4.966036 4.835433 2.890635 21 H 6.908664 3.902622 5.537578 5.321616 4.535399 22 C 6.861235 3.813020 4.837572 5.936034 4.202638 23 H 6.492618 3.486898 4.290187 5.839709 3.686327 24 H 7.910212 4.711569 5.884497 6.863909 4.733168 25 H 6.947401 4.326691 4.888378 6.237080 5.082480 26 C 4.928932 3.138688 3.839824 3.862882 4.836681 27 H 4.063403 3.051823 3.077724 3.485656 5.005105 28 H 5.778978 3.939634 4.382326 4.932929 5.462930 29 C 5.484538 3.972059 5.003509 3.941915 5.582042 30 H 6.441407 4.464014 5.825081 4.682853 5.753518 31 H 4.937877 3.687487 4.894223 3.107408 5.310479 32 H 5.839907 4.876451 5.513200 4.574705 6.607622 33 C 3.040104 5.917836 4.137508 4.878304 7.850350 34 H 3.848182 6.851646 5.207173 5.537091 8.801368 35 H 2.850874 6.013083 4.031269 5.095853 7.791220 36 C 3.916065 6.038308 4.086524 5.527406 8.005237 37 H 4.482711 6.240217 4.600986 5.660030 8.283987 38 H 4.772095 7.005416 4.882786 6.570116 8.912702 39 H 3.637753 5.300634 3.204247 5.214264 7.194320 40 H 2.727227 6.067235 4.483519 5.051462 7.342092 41 H 2.713169 5.842542 4.974128 4.325823 6.983882 42 H 2.719968 5.288576 4.197791 4.555180 6.152147 6 7 8 9 10 6 H 0.000000 7 H 1.760423 0.000000 8 H 1.750053 1.752988 0.000000 9 C 7.300611 7.041511 6.087777 0.000000 10 O 7.469656 7.393440 6.975707 3.459239 0.000000 11 O 3.637308 3.785373 4.391699 6.843641 5.363492 12 C 7.846910 8.046242 7.608581 4.574333 1.449246 13 H 8.489669 8.620174 8.364998 5.459792 2.074069 14 H 6.989541 7.343609 6.917531 4.836891 2.031704 15 C 8.749405 9.091185 8.412321 4.709821 2.463258 16 H 9.630146 9.845733 9.174856 4.799956 2.761127 17 H 9.186350 9.680116 9.018439 5.744566 3.398739 18 H 8.323161 8.740024 7.876712 4.131694 2.739832 19 C 3.523216 3.698449 4.694590 8.159219 6.808245 20 H 2.573448 3.024586 3.963434 8.190808 7.246598 21 H 4.267227 4.701071 5.592102 8.888516 7.236974 22 C 4.314254 3.881670 5.273744 8.703401 7.405514 23 H 4.018983 3.174545 4.685206 8.189317 7.260351 24 H 4.667033 4.301147 5.806500 9.724046 8.488145 25 H 5.284923 4.796865 6.125855 8.850116 7.208590 26 C 5.044061 5.189807 5.706834 7.015492 4.827733 27 H 5.411289 5.375722 5.745865 6.146204 3.827387 28 H 5.664769 5.627954 6.409339 7.848105 5.547785 29 C 5.563542 6.128041 6.393074 7.550198 5.156547 30 H 5.541693 6.260112 6.635097 8.489838 6.235868 31 H 5.277531 6.022733 5.985823 6.925674 4.748217 32 H 6.641466 7.131274 7.394858 7.889435 5.105451 33 C 8.607121 8.306209 8.012814 3.868103 1.451017 34 H 9.513152 9.313270 8.939242 4.406682 2.077979 35 H 8.633791 8.204815 7.830976 3.160252 2.035005 36 C 8.769914 8.306541 8.333978 5.043303 2.460432 37 H 8.948281 8.618044 8.715841 5.837406 2.767074 38 H 9.724027 9.145267 9.213212 5.590692 3.397780 39 H 8.001070 7.402062 7.562425 4.931703 2.717818 40 H 8.226333 7.828731 7.009314 1.100559 3.572131 41 H 7.715822 7.671527 6.541153 1.099598 3.837446 42 H 7.033391 6.655338 5.634904 1.098185 4.400977 11 12 13 14 15 11 O 0.000000 12 C 5.518566 0.000000 13 H 5.778201 1.095807 0.000000 14 H 4.679403 1.091796 1.774133 0.000000 15 C 6.797359 1.521472 2.178270 2.165851 0.000000 16 H 7.645676 2.180837 2.551598 3.085379 1.094057 17 H 7.136030 2.151173 2.502172 2.511547 1.095116 18 H 6.821506 2.165697 3.084632 2.495913 1.093450 19 C 1.451732 6.933724 7.136307 6.067565 8.204855 20 H 2.033870 7.412082 7.750542 6.502616 8.580020 21 H 2.076350 7.153082 7.268255 6.235350 8.392982 22 C 2.461739 7.716221 7.812479 6.984544 9.095992 23 H 2.735602 7.767100 7.943131 7.107462 9.136400 24 H 3.399396 8.757661 8.841659 7.991027 10.121787 25 H 2.755017 7.487593 7.436192 6.838939 8.933793 26 C 1.450743 4.757378 4.786403 3.970905 6.122603 27 H 2.032443 3.914949 3.949325 3.274845 5.354212 28 H 2.074954 5.509586 5.361772 4.829820 6.935011 29 C 2.460939 4.660392 4.682110 3.723789 5.823412 30 H 2.764829 5.715204 5.733872 4.747940 6.809651 31 H 2.720564 4.182325 4.424944 3.137245 5.178258 32 H 3.398262 4.419022 4.210003 3.611007 5.572206 33 C 6.368026 2.454742 2.554865 3.300786 3.225090 34 H 7.240267 2.551694 2.512312 3.589895 2.879036 35 H 6.762686 3.295168 3.591166 4.058116 3.869887 36 C 6.110322 3.238954 2.900769 3.897564 4.348500 37 H 5.978941 3.050659 2.383392 3.642157 4.243703 38 H 7.095007 4.176067 3.765051 4.930352 5.108099 39 H 5.399538 3.685629 3.502982 4.097361 4.953482 40 H 7.504245 4.785278 5.533371 5.259595 4.893377 41 H 7.405741 4.687023 5.654828 4.948436 4.481164 42 H 7.055563 5.552856 6.438366 5.704943 5.758821 16 17 18 19 20 16 H 0.000000 17 H 1.769660 0.000000 18 H 1.775183 1.772045 0.000000 19 C 9.072683 8.481580 8.223866 0.000000 20 H 9.483561 8.875604 8.463337 1.092008 0.000000 21 H 9.301631 8.532689 8.478024 1.095247 1.772328 22 C 9.862475 9.461202 9.188162 1.521145 2.166584 23 H 9.848876 9.617305 9.162601 2.163850 2.493824 24 H 10.913000 10.444790 10.201763 2.152330 2.516228 25 H 9.640828 9.280514 9.153277 2.179674 3.085338 26 C 6.937034 6.359211 6.363043 2.458114 3.305555 27 H 6.083724 5.720229 5.636097 3.297268 4.058322 28 H 7.678936 7.152011 7.276871 2.553305 3.592176 29 C 6.749343 5.807491 6.076979 3.234116 3.901928 30 H 7.765980 6.714634 7.020585 3.039443 3.644826 31 H 6.179034 5.155411 5.289219 3.681887 4.102598 32 H 6.433023 5.442490 6.007513 4.172248 4.935029 33 C 3.023345 4.158062 3.692204 7.770900 8.297231 34 H 2.351269 3.734630 3.501201 8.654259 9.192431 35 H 3.592651 4.900855 4.090297 8.151767 8.589559 36 C 4.232660 5.105746 4.968277 7.403598 8.083018 37 H 4.221895 4.797962 5.027196 7.233810 7.999246 38 H 4.790104 5.863322 5.755576 8.341381 9.042085 39 H 5.002916 5.740484 5.432482 6.636140 7.305037 40 H 4.745695 5.974292 4.480465 8.840493 8.964534 41 H 4.566030 5.448077 3.721789 8.734550 8.715110 42 H 5.892777 6.772090 5.130826 8.269608 8.192715 21 22 23 24 25 21 H 0.000000 22 C 2.180576 0.000000 23 H 3.084846 1.093430 0.000000 24 H 2.505191 1.095012 1.773356 0.000000 25 H 2.555593 1.094318 1.774794 1.770081 0.000000 26 C 2.564626 3.218277 3.681235 4.153614 3.008834 27 H 3.599171 3.865322 4.080162 4.897580 3.583397 28 H 2.529045 2.864824 3.480281 3.723501 2.328153 29 C 2.892995 4.332420 4.954172 5.090255 4.205130 30 H 2.366621 4.218546 5.005716 4.773055 4.184567 31 H 3.489440 4.943801 5.427130 5.730852 4.982510 32 H 3.761716 5.090150 5.738503 5.845189 4.759543 33 C 8.231580 8.148966 7.940500 9.241639 7.819333 34 H 9.034875 9.100367 8.952454 10.187597 8.740853 35 H 8.728177 8.463797 8.118662 9.556665 8.210876 36 C 7.835573 7.554980 7.388305 8.625021 7.054684 37 H 7.520166 7.443160 7.435033 8.485968 6.858209 38 H 8.790407 8.367392 8.155103 9.419617 7.808632 39 H 7.162853 6.666746 6.420566 7.734599 6.191497 40 H 9.570987 9.268344 8.734683 10.313206 9.312154 41 H 9.395013 9.420020 8.970486 10.428674 9.601342 42 H 9.085681 8.743690 8.123086 9.716924 8.987236 26 27 28 29 30 26 C 0.000000 27 H 1.092301 0.000000 28 H 1.095506 1.765819 0.000000 29 C 1.520554 2.175995 2.178851 0.000000 30 H 2.177182 3.090911 2.540044 1.094363 0.000000 31 H 2.160827 2.514593 3.081955 1.092955 1.777595 32 H 2.151462 2.515838 2.511084 1.095496 1.767863 33 C 5.743563 4.673026 6.272984 6.227709 7.319890 34 H 6.512944 5.477913 7.046285 6.809459 7.901219 35 H 6.339833 5.262098 6.892645 6.951984 8.029835 36 C 5.334676 4.270247 5.611645 6.011136 7.071379 37 H 4.984439 3.997182 5.186870 5.495080 6.535342 38 H 6.321933 5.272984 6.499869 7.041608 8.086962 39 H 4.771706 3.711234 4.999508 5.682903 6.703254 40 H 7.548442 6.593675 8.296405 8.146437 9.138001 41 H 7.550531 6.727508 8.455838 7.891636 8.812451 42 H 7.429270 6.625429 8.245574 8.068974 8.946090 31 32 33 34 35 31 H 0.000000 32 H 1.777367 0.000000 33 C 5.982317 6.045694 0.000000 34 H 6.520029 6.502969 1.095428 0.000000 35 H 6.658430 6.895061 1.093597 1.765672 0.000000 36 C 6.037862 5.735692 1.521000 2.183215 2.171396 37 H 5.615733 5.050950 2.178349 2.546976 3.088914 38 H 7.114025 6.717563 2.151740 2.514897 2.509719 39 H 5.780541 5.562732 2.161897 3.085490 2.510112 40 H 7.602877 8.379421 3.549774 3.998443 2.640614 41 H 7.151915 8.209178 4.366350 4.690476 3.778724 42 H 7.458060 8.520663 4.800692 5.423235 4.022967 36 37 38 39 40 36 C 0.000000 37 H 1.094897 0.000000 38 H 1.095124 1.767233 0.000000 39 H 1.092951 1.777039 1.777694 0.000000 40 H 4.719996 5.618393 5.070799 4.715900 0.000000 41 H 5.703473 6.403213 6.270664 5.735456 1.756675 42 H 5.832133 6.673833 6.346403 5.563813 1.752284 41 42 41 H 0.000000 42 H 1.755731 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.736315 -1.314635 0.016737 2 12 0 -1.843775 -1.147542 0.282747 3 17 0 -0.177402 -1.082451 -1.593963 4 17 0 0.100687 -0.711221 1.823332 5 6 0 -3.304469 -2.624835 0.573917 6 1 0 -4.017851 -2.391370 1.378639 7 1 0 -3.906716 -2.824887 -0.323947 8 1 0 -2.853587 -3.587128 0.852011 9 6 0 3.128467 -2.882807 -0.031160 10 8 0 2.673229 0.543344 -0.174636 11 8 0 -2.680706 0.733254 0.082965 12 6 0 2.719950 1.592199 0.824381 13 1 0 2.797691 2.556306 0.309359 14 1 0 1.754329 1.549880 1.332125 15 6 0 3.860552 1.389653 1.810727 16 1 0 4.835844 1.396471 1.315026 17 1 0 3.853333 2.198032 2.549476 18 1 0 3.748846 0.441142 2.343158 19 6 0 -4.125575 0.852196 0.007243 20 1 0 -4.514648 0.000277 0.568793 21 1 0 -4.424661 1.769779 0.525080 22 6 0 -4.619386 0.826586 -1.431290 23 1 0 -4.344348 -0.113854 -1.916590 24 1 0 -5.710742 0.914536 -1.447365 25 1 0 -4.206694 1.652656 -2.018507 26 6 0 -1.937647 1.970053 -0.068182 27 1 0 -0.970155 1.675162 -0.480637 28 1 0 -2.444031 2.587124 -0.818469 29 6 0 -1.785527 2.703186 1.255246 30 1 0 -2.755222 2.996751 1.668937 31 1 0 -1.269467 2.073164 1.984153 32 1 0 -1.198570 3.615739 1.104112 33 6 0 3.528480 0.738528 -1.330446 34 1 0 4.462841 1.204072 -0.998482 35 1 0 3.769564 -0.267430 -1.685245 36 6 0 2.836295 1.553402 -2.412250 37 1 0 2.590758 2.562335 -2.065025 38 1 0 3.499730 1.653432 -3.277780 39 1 0 1.914904 1.060591 -2.732747 40 1 0 3.907332 -2.750484 -0.797379 41 1 0 3.660617 -2.998376 0.924128 42 1 0 2.667571 -3.857120 -0.241636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4371596 0.2042470 0.1864105 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 947.9219391733 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8495 LenP2D= 22991. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.50D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003509 -0.000967 0.000873 Ang= -0.43 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003635145 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8495 LenP2D= 22991. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000055806 -0.000121070 0.000129456 2 12 0.000550209 -0.000532027 -0.001328021 3 17 0.000168715 0.000115626 0.000379955 4 17 0.000145130 -0.000172313 0.000281982 5 6 -0.000465238 0.000358927 0.000543158 6 1 -0.000013841 -0.000114533 -0.000106776 7 1 0.000022661 0.000050863 0.000015046 8 1 0.000112757 -0.000031698 -0.000102409 9 6 0.000157927 -0.000100848 0.000062924 10 8 -0.000307240 0.000115144 -0.000371577 11 8 -0.000151214 -0.000496888 0.000870173 12 6 -0.000093586 0.000172393 0.000231982 13 1 0.000089126 0.000042909 -0.000091122 14 1 -0.000084641 -0.000107841 -0.000002132 15 6 -0.000090788 -0.000061262 0.000034439 16 1 0.000112915 -0.000028756 -0.000036405 17 1 0.000013584 -0.000004587 0.000005657 18 1 -0.000002289 0.000039405 -0.000029556 19 6 0.000039406 0.000350227 0.000186347 20 1 0.000058135 -0.000025998 -0.000011006 21 1 0.000027148 -0.000057393 0.000190826 22 6 0.000162640 -0.000041989 0.000079856 23 1 -0.000019700 -0.000016298 -0.000014611 24 1 -0.000022137 -0.000019415 0.000026629 25 1 -0.000095446 0.000193429 -0.000099254 26 6 -0.000181221 0.000945128 -0.000865898 27 1 0.000058978 -0.000048420 0.000161060 28 1 0.000105489 -0.000082222 -0.000007358 29 6 -0.000141427 -0.000173781 -0.000072879 30 1 -0.000048884 -0.000128237 0.000041618 31 1 -0.000002830 -0.000047196 -0.000160405 32 1 -0.000029509 0.000096985 0.000014614 33 6 0.000024386 -0.000165375 0.000040595 34 1 0.000012757 0.000066037 -0.000021512 35 1 0.000214747 -0.000134507 0.000024828 36 6 0.000047796 0.000104353 0.000493138 37 1 -0.000111352 -0.000121730 -0.000061300 38 1 -0.000019058 0.000012567 -0.000240189 39 1 0.000034945 0.000090892 -0.000123065 40 1 -0.000067125 0.000022019 -0.000072048 41 1 -0.000013864 0.000009572 0.000003568 42 1 -0.000142254 0.000047910 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328021 RMS 0.000244045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861943 RMS 0.000162708 Search for a local minimum. Step number 25 out of a maximum of 50 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 22 23 24 25 DE= -5.60D-05 DEPred=-6.20D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.5227D+00 4.4048D-01 Trust test= 9.03D-01 RLast= 1.47D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00173 0.00240 0.00246 0.00283 0.00290 Eigenvalues --- 0.00356 0.00735 0.00783 0.00882 0.01211 Eigenvalues --- 0.01377 0.01532 0.01567 0.01807 0.01882 Eigenvalues --- 0.02690 0.03765 0.04388 0.04451 0.04829 Eigenvalues --- 0.04856 0.05076 0.05225 0.05315 0.05370 Eigenvalues --- 0.05385 0.05404 0.05420 0.05431 0.05441 Eigenvalues --- 0.05507 0.05517 0.05542 0.05593 0.05617 Eigenvalues --- 0.05627 0.05688 0.05848 0.06022 0.09125 Eigenvalues --- 0.09683 0.09708 0.09799 0.10995 0.11083 Eigenvalues --- 0.11106 0.11245 0.11394 0.12043 0.12901 Eigenvalues --- 0.12984 0.13110 0.13294 0.13416 0.13974 Eigenvalues --- 0.14186 0.14704 0.15191 0.15525 0.15714 Eigenvalues --- 0.15835 0.15952 0.15993 0.15999 0.16000 Eigenvalues --- 0.16001 0.16015 0.16026 0.16031 0.16080 Eigenvalues --- 0.16089 0.16144 0.16256 0.16322 0.16524 Eigenvalues --- 0.16990 0.17085 0.19541 0.22639 0.23024 Eigenvalues --- 0.23937 0.24392 0.25082 0.26833 0.28530 Eigenvalues --- 0.28584 0.28830 0.29567 0.31177 0.36165 Eigenvalues --- 0.37025 0.37146 0.37201 0.37213 0.37221 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37232 0.37239 0.37239 Eigenvalues --- 0.37248 0.37264 0.37271 0.37282 0.37320 Eigenvalues --- 0.37343 0.37379 0.37515 0.37722 0.38661 Eigenvalues --- 0.39904 0.41555 0.43131 0.53307 0.58312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-1.39825170D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07426 0.25296 -0.52050 0.19328 Iteration 1 RMS(Cart)= 0.01824407 RMS(Int)= 0.00009071 Iteration 2 RMS(Cart)= 0.00014326 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74715 0.00008 0.00136 0.00163 0.00298 4.75014 R2 4.74437 -0.00029 0.00189 -0.00010 0.00178 4.74615 R3 3.96372 -0.00001 -0.00048 -0.00042 -0.00090 3.96282 R4 3.94881 -0.00020 -0.00127 -0.00093 -0.00220 3.94661 R5 4.74433 0.00016 -0.00187 -0.00026 -0.00213 4.74221 R6 4.75998 0.00031 0.00196 0.00361 0.00558 4.76556 R7 3.96428 -0.00001 -0.00008 0.00008 0.00000 3.96428 R8 3.90847 0.00058 -0.00001 0.00401 0.00399 3.91247 R9 2.07956 -0.00002 0.00009 0.00006 0.00015 2.07970 R10 2.07774 0.00003 -0.00020 0.00009 -0.00011 2.07763 R11 2.07581 0.00010 -0.00009 0.00016 0.00008 2.07589 R12 2.07976 -0.00007 0.00004 -0.00012 -0.00008 2.07968 R13 2.07794 0.00000 0.00004 0.00007 0.00012 2.07806 R14 2.07527 0.00004 -0.00001 0.00013 0.00013 2.07540 R15 2.73868 0.00011 -0.00059 0.00066 0.00007 2.73875 R16 2.74202 0.00018 -0.00148 0.00095 -0.00052 2.74150 R17 2.74338 0.00012 0.00046 0.00030 0.00076 2.74413 R18 2.74151 -0.00086 -0.00135 -0.00100 -0.00235 2.73916 R19 2.07078 0.00000 0.00011 -0.00015 -0.00004 2.07073 R20 2.06320 0.00005 0.00006 0.00016 0.00022 2.06342 R21 2.87517 0.00005 0.00020 0.00009 0.00029 2.87545 R22 2.06747 0.00012 -0.00008 0.00028 0.00020 2.06767 R23 2.06947 0.00000 0.00000 0.00004 0.00004 2.06951 R24 2.06632 0.00000 -0.00001 -0.00003 -0.00004 2.06629 R25 2.06360 -0.00002 -0.00021 0.00008 -0.00013 2.06347 R26 2.06972 0.00014 -0.00018 0.00010 -0.00008 2.06964 R27 2.87455 0.00011 0.00020 -0.00015 0.00005 2.87460 R28 2.06628 0.00001 -0.00003 -0.00003 -0.00007 2.06622 R29 2.06927 0.00000 -0.00014 0.00012 -0.00001 2.06926 R30 2.06796 -0.00006 -0.00001 0.00008 0.00008 2.06804 R31 2.06415 0.00004 -0.00044 0.00065 0.00021 2.06436 R32 2.07021 -0.00006 0.00066 -0.00011 0.00055 2.07076 R33 2.87343 0.00009 0.00010 0.00011 0.00021 2.87364 R34 2.06805 0.00000 -0.00012 0.00011 0.00000 2.06804 R35 2.06539 0.00008 0.00000 0.00008 0.00008 2.06547 R36 2.07019 0.00000 -0.00019 0.00022 0.00003 2.07021 R37 2.07006 -0.00005 0.00013 -0.00008 0.00005 2.07011 R38 2.06660 0.00008 -0.00003 0.00027 0.00024 2.06684 R39 2.87427 0.00009 -0.00011 0.00065 0.00054 2.87481 R40 2.06906 -0.00006 -0.00013 -0.00015 -0.00028 2.06878 R41 2.06948 -0.00001 0.00003 0.00006 0.00009 2.06958 R42 2.06538 0.00012 0.00023 0.00006 0.00029 2.06567 A1 1.51363 0.00000 0.00036 0.00031 0.00064 1.51427 A2 2.16528 0.00010 -0.00076 0.00015 -0.00062 2.16467 A3 1.77283 -0.00027 -0.00088 -0.00207 -0.00295 1.76988 A4 2.25045 -0.00009 -0.00202 -0.00195 -0.00399 2.24646 A5 1.71560 -0.00015 0.00099 0.00041 0.00142 1.71703 A6 1.94451 0.00027 0.00228 0.00258 0.00487 1.94938 A7 1.51109 -0.00014 0.00098 -0.00006 0.00090 1.51198 A8 2.19465 0.00040 0.00238 0.00510 0.00747 2.20212 A9 1.74447 0.00002 0.00052 -0.00070 -0.00015 1.74432 A10 2.18292 0.00013 0.00073 0.00037 0.00101 2.18393 A11 1.78640 0.00001 -0.00177 0.00018 -0.00161 1.78478 A12 1.95199 -0.00040 -0.00265 -0.00457 -0.00722 1.94476 A13 1.59475 0.00001 0.00109 -0.00006 0.00103 1.59577 A14 1.59197 0.00005 0.00014 -0.00052 -0.00038 1.59160 A15 1.98611 0.00017 -0.00275 -0.00022 -0.00297 1.98314 A16 1.97815 -0.00007 0.00112 0.00027 0.00140 1.97955 A17 1.94576 -0.00009 0.00134 -0.00040 0.00094 1.94670 A18 1.85530 -0.00001 0.00048 0.00028 0.00077 1.85606 A19 1.84088 -0.00003 -0.00022 0.00009 -0.00014 1.84074 A20 1.84645 0.00002 0.00008 0.00001 0.00009 1.84654 A21 1.97765 0.00009 0.00128 0.00118 0.00246 1.98010 A22 1.96053 0.00000 -0.00020 0.00009 -0.00011 1.96042 A23 1.97048 -0.00019 -0.00083 -0.00148 -0.00231 1.96817 A24 1.84937 0.00001 -0.00030 0.00036 0.00006 1.84943 A25 1.84445 0.00006 -0.00002 0.00016 0.00014 1.84458 A26 1.85081 0.00005 0.00004 -0.00029 -0.00025 1.85056 A27 2.20784 0.00012 0.00154 0.00011 0.00169 2.20953 A28 2.04522 0.00024 0.00032 -0.00050 -0.00014 2.04508 A29 2.01832 -0.00035 -0.00189 0.00092 -0.00095 2.01738 A30 2.07405 0.00046 0.00015 0.00071 0.00089 2.07494 A31 2.18714 0.00029 0.00037 0.00123 0.00163 2.18877 A32 2.02027 -0.00075 -0.00037 -0.00164 -0.00198 2.01829 A33 1.89130 -0.00007 0.00035 -0.00038 -0.00003 1.89128 A34 1.83798 0.00013 -0.00053 0.00068 0.00014 1.83812 A35 1.95488 -0.00013 0.00022 -0.00001 0.00022 1.95510 A36 1.89170 0.00003 0.00028 0.00014 0.00042 1.89212 A37 1.94833 0.00010 -0.00011 0.00006 -0.00004 1.94829 A38 1.93519 -0.00005 -0.00023 -0.00046 -0.00068 1.93451 A39 1.95383 -0.00002 0.00039 0.00001 0.00040 1.95422 A40 1.91146 0.00003 -0.00056 0.00047 -0.00009 1.91137 A41 1.93324 -0.00007 0.00056 -0.00073 -0.00016 1.93308 A42 1.88275 0.00001 -0.00022 0.00004 -0.00018 1.88257 A43 1.89346 0.00002 -0.00046 0.00011 -0.00035 1.89311 A44 1.88722 0.00003 0.00027 0.00013 0.00040 1.88762 A45 1.83783 -0.00016 -0.00021 0.00126 0.00104 1.83887 A46 1.89206 -0.00021 0.00112 -0.00190 -0.00077 1.89128 A47 1.95093 0.00040 -0.00105 -0.00051 -0.00155 1.94937 A48 1.88932 0.00008 -0.00019 0.00059 0.00039 1.88971 A49 1.93640 -0.00012 0.00091 0.00041 0.00131 1.93771 A50 1.95259 -0.00001 -0.00054 0.00020 -0.00033 1.95226 A51 1.93109 -0.00006 0.00012 -0.00024 -0.00012 1.93097 A52 1.91355 -0.00012 0.00078 -0.00063 0.00015 1.91369 A53 1.95231 0.00031 -0.00135 0.00095 -0.00040 1.95191 A54 1.88942 0.00004 -0.00016 -0.00002 -0.00018 1.88925 A55 1.89255 -0.00005 0.00039 0.00022 0.00061 1.89316 A56 1.88321 -0.00012 0.00025 -0.00030 -0.00005 1.88316 A57 1.83677 0.00040 -0.00223 0.00377 0.00155 1.83832 A58 1.89105 0.00024 0.00146 -0.00111 0.00035 1.89140 A59 1.95154 -0.00078 0.00060 -0.00067 -0.00006 1.95147 A60 1.87851 -0.00013 -0.00050 -0.00058 -0.00108 1.87743 A61 1.95003 -0.00005 0.00021 -0.00087 -0.00066 1.94937 A62 1.95061 0.00035 0.00031 -0.00033 -0.00002 1.95059 A63 1.94949 0.00021 0.00071 -0.00046 0.00025 1.94974 A64 1.92811 -0.00022 -0.00071 -0.00020 -0.00091 1.92720 A65 1.91257 -0.00002 0.00036 0.00025 0.00061 1.91318 A66 1.89748 -0.00003 -0.00001 -0.00030 -0.00031 1.89717 A67 1.87911 -0.00006 -0.00051 -0.00008 -0.00059 1.87852 A68 1.89568 0.00013 0.00015 0.00084 0.00099 1.89667 A69 1.89497 0.00009 0.00006 0.00001 0.00007 1.89504 A70 1.83862 0.00017 -0.00003 0.00168 0.00165 1.84027 A71 1.95021 -0.00024 0.00082 -0.00065 0.00017 1.95038 A72 1.87676 -0.00009 -0.00025 -0.00076 -0.00101 1.87575 A73 1.95630 0.00002 -0.00023 -0.00009 -0.00032 1.95598 A74 1.94163 0.00007 -0.00039 -0.00009 -0.00048 1.94115 A75 1.95000 -0.00016 0.00101 -0.00049 0.00052 1.95053 A76 1.91280 -0.00003 -0.00122 0.00026 -0.00096 1.91183 A77 1.92906 0.00004 -0.00081 0.00036 -0.00046 1.92860 A78 1.87793 0.00018 -0.00040 0.00130 0.00090 1.87884 A79 1.89593 0.00006 0.00139 -0.00027 0.00111 1.89705 A80 1.89667 -0.00009 0.00006 -0.00117 -0.00112 1.89555 D1 -0.26699 -0.00015 0.00458 -0.00074 0.00385 -0.26314 D2 2.10939 -0.00021 0.00167 -0.00301 -0.00135 2.10803 D3 -1.97403 -0.00001 0.00347 -0.00128 0.00219 -1.97184 D4 0.26608 0.00014 -0.00481 0.00051 -0.00428 0.26180 D5 -2.04572 0.00006 -0.00270 0.00127 -0.00143 -2.04715 D6 2.03290 -0.00012 -0.00568 -0.00155 -0.00722 2.02568 D7 1.38571 -0.00007 -0.00206 -0.00672 -0.00879 1.37692 D8 -2.80229 0.00000 -0.00168 -0.00532 -0.00701 -2.80930 D9 -0.71038 -0.00007 -0.00236 -0.00670 -0.00906 -0.71945 D10 -2.85133 -0.00005 -0.00484 -0.00829 -0.01312 -2.86445 D11 -0.75614 0.00002 -0.00445 -0.00690 -0.01134 -0.76748 D12 1.33577 -0.00005 -0.00514 -0.00827 -0.01339 1.32238 D13 -0.73815 -0.00005 -0.00245 -0.00643 -0.00889 -0.74704 D14 1.35704 0.00003 -0.00206 -0.00504 -0.00711 1.34993 D15 -2.83424 -0.00004 -0.00275 -0.00641 -0.00916 -2.84341 D16 1.93470 -0.00007 -0.00019 -0.00242 -0.00264 1.93206 D17 -1.37935 -0.00009 0.00015 0.00151 0.00167 -1.37768 D18 0.39298 -0.00001 -0.00064 -0.00252 -0.00317 0.38981 D19 -2.92108 -0.00002 -0.00030 0.00140 0.00114 -2.91994 D20 -2.01007 0.00004 -0.00029 -0.00205 -0.00238 -2.01245 D21 0.95906 0.00002 0.00005 0.00187 0.00193 0.96098 D22 0.26614 0.00012 -0.00459 0.00053 -0.00406 0.26208 D23 -2.03375 -0.00015 -0.00773 -0.00279 -0.01054 -2.04429 D24 2.04555 0.00011 -0.00624 0.00071 -0.00554 2.04000 D25 -0.26628 -0.00014 0.00462 -0.00063 0.00400 -0.26228 D26 2.04286 0.00034 0.00908 0.00638 0.01545 2.05831 D27 -2.00194 -0.00013 0.00382 0.00011 0.00392 -1.99802 D28 -3.00490 0.00006 -0.00332 -0.00996 -0.01326 -3.01816 D29 -0.88213 0.00013 -0.00391 -0.00955 -0.01345 -0.89558 D30 1.19892 0.00005 -0.00207 -0.00963 -0.01169 1.18723 D31 1.27902 -0.00029 -0.00830 -0.01589 -0.02419 1.25483 D32 -2.88140 -0.00023 -0.00890 -0.01548 -0.02438 -2.90577 D33 -0.80035 -0.00030 -0.00706 -0.01556 -0.02262 -0.82297 D34 -0.88978 0.00001 -0.00320 -0.01138 -0.01460 -0.90438 D35 1.23299 0.00008 -0.00380 -0.01097 -0.01479 1.21820 D36 -2.96915 0.00000 -0.00196 -0.01105 -0.01303 -2.98218 D37 2.24129 0.00024 0.00559 0.01065 0.01625 2.25754 D38 -0.83434 0.00027 0.00002 0.00497 0.00498 -0.82936 D39 -2.49470 0.00011 0.00640 0.01047 0.01687 -2.47782 D40 0.71285 0.00013 0.00083 0.00479 0.00561 0.71846 D41 -0.11796 -0.00001 0.00392 0.00773 0.01166 -0.10630 D42 3.08959 0.00002 -0.00165 0.00206 0.00040 3.08998 D43 -2.64217 0.00002 0.00328 0.00784 0.01111 -2.63106 D44 -0.62085 0.00008 0.00350 0.00816 0.01165 -0.60921 D45 1.48415 0.00003 0.00301 0.00803 0.01103 1.49518 D46 0.66958 -0.00002 0.00269 0.00409 0.00679 0.67637 D47 2.69089 0.00005 0.00291 0.00441 0.00733 2.69823 D48 -1.48729 0.00000 0.00242 0.00428 0.00672 -1.48057 D49 -2.34089 -0.00008 0.00114 -0.00145 -0.00029 -2.34118 D50 -0.33475 -0.00006 0.00086 -0.00149 -0.00061 -0.33536 D51 1.77586 0.00000 0.00082 -0.00090 -0.00005 1.77580 D52 0.64708 -0.00005 0.00183 0.00198 0.00379 0.65087 D53 2.65322 -0.00004 0.00156 0.00195 0.00348 2.65670 D54 -1.51936 0.00003 0.00152 0.00254 0.00404 -1.51532 D55 0.49839 0.00004 0.00040 0.00400 0.00440 0.50280 D56 2.51725 -0.00004 0.00059 0.00442 0.00501 2.52226 D57 -1.60578 0.00006 0.00003 0.00300 0.00303 -1.60276 D58 -2.70295 0.00005 0.00548 0.00923 0.01471 -2.68824 D59 -0.68409 -0.00003 0.00567 0.00966 0.01532 -0.66877 D60 1.47606 0.00008 0.00511 0.00824 0.01333 1.48940 D61 0.41843 -0.00004 0.00818 0.01054 0.01871 0.43713 D62 2.42387 0.00012 0.00717 0.01123 0.01838 2.44225 D63 -1.70196 0.00021 0.00897 0.00959 0.01856 -1.68341 D64 -2.65902 -0.00006 0.00271 0.00495 0.00767 -2.65135 D65 -0.65357 0.00010 0.00171 0.00563 0.00735 -0.64622 D66 1.50378 0.00020 0.00351 0.00399 0.00752 1.51130 D67 1.06172 -0.00008 0.00005 -0.00366 -0.00362 1.05810 D68 -3.13409 -0.00006 -0.00036 -0.00330 -0.00366 -3.13775 D69 -1.05407 -0.00005 -0.00003 -0.00330 -0.00333 -1.05740 D70 -1.06275 0.00003 -0.00050 -0.00321 -0.00371 -1.06646 D71 1.02462 0.00006 -0.00090 -0.00285 -0.00375 1.02087 D72 3.10465 0.00007 -0.00057 -0.00285 -0.00342 3.10123 D73 3.10930 -0.00004 -0.00063 -0.00312 -0.00374 3.10556 D74 -1.08651 -0.00002 -0.00103 -0.00276 -0.00378 -1.09029 D75 0.99352 0.00000 -0.00070 -0.00275 -0.00345 0.99006 D76 1.05518 0.00003 -0.00074 0.00189 0.00115 1.05633 D77 3.13791 -0.00004 -0.00036 0.00132 0.00095 3.13886 D78 -1.05691 -0.00007 -0.00040 0.00113 0.00073 -1.05618 D79 -0.99049 0.00005 -0.00038 0.00038 -0.00001 -0.99049 D80 1.09224 -0.00002 -0.00001 -0.00020 -0.00021 1.09204 D81 -3.10257 -0.00005 -0.00005 -0.00038 -0.00043 -3.10300 D82 -3.10233 0.00004 -0.00040 -0.00079 -0.00120 -3.10353 D83 -1.01960 -0.00003 -0.00003 -0.00137 -0.00140 -1.02100 D84 1.06877 -0.00007 -0.00007 -0.00155 -0.00162 1.06715 D85 -1.08611 0.00003 -0.00179 0.00505 0.00326 -1.08285 D86 1.02828 -0.00001 -0.00181 0.00422 0.00241 1.03069 D87 3.11628 -0.00001 -0.00184 0.00528 0.00344 3.11972 D88 -3.13974 0.00008 0.00046 0.00132 0.00178 -3.13796 D89 -1.02535 0.00004 0.00044 0.00048 0.00093 -1.02443 D90 1.06264 0.00004 0.00041 0.00155 0.00196 1.06460 D91 1.03729 0.00004 0.00075 0.00290 0.00365 1.04093 D92 -3.13151 -0.00001 0.00073 0.00206 0.00279 -3.12872 D93 -1.04352 0.00000 0.00070 0.00313 0.00383 -1.03969 D94 1.09148 -0.00008 0.00275 0.00335 0.00610 1.09758 D95 -3.11189 0.00003 0.00208 0.00485 0.00693 -3.10497 D96 -1.02194 -0.00007 0.00086 0.00378 0.00465 -1.01730 D97 -1.04014 -0.00003 0.00223 0.00389 0.00612 -1.03402 D98 1.03967 0.00008 0.00157 0.00538 0.00695 1.04662 D99 3.12963 -0.00002 0.00034 0.00432 0.00467 3.13429 D100 3.14106 0.00003 0.00299 0.00498 0.00797 -3.13416 D101 -1.06231 0.00014 0.00232 0.00648 0.00880 -1.05352 D102 1.02764 0.00003 0.00110 0.00542 0.00652 1.03415 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.086842 0.001800 NO RMS Displacement 0.018265 0.001200 NO Predicted change in Energy=-2.994652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.275905 -2.426983 0.191867 2 12 0 -3.041392 -0.183758 -0.309156 3 17 0 -0.542864 -0.017962 -0.474363 4 17 0 -2.666234 -2.332242 0.956887 5 6 0 -4.405705 0.067634 -1.882765 6 1 0 -5.457296 0.072362 -1.558258 7 1 0 -4.252629 0.997198 -2.449536 8 1 0 -4.329258 -0.746165 -2.616670 9 6 0 0.664114 -3.876088 -0.997258 10 8 0 0.647739 -2.240171 2.055637 11 8 0 -3.389391 1.171020 1.217271 12 6 0 0.061734 -2.547481 3.345046 13 1 0 0.524294 -1.899250 4.097761 14 1 0 -0.991750 -2.274672 3.255476 15 6 0 0.211331 -4.018670 3.703607 16 1 0 1.261274 -4.320891 3.762586 17 1 0 -0.247423 -4.205621 4.680297 18 1 0 -0.289982 -4.650406 2.965241 19 6 0 -4.390037 2.205206 1.022694 20 1 0 -5.118053 1.776729 0.330789 21 1 0 -4.890754 2.385286 1.979944 22 6 0 -3.780305 3.477669 0.454340 23 1 0 -3.319807 3.283326 -0.518124 24 1 0 -4.562400 4.231969 0.318719 25 1 0 -3.020069 3.897437 1.120263 26 6 0 -2.666359 1.226058 2.472360 27 1 0 -1.692297 0.777370 2.264403 28 1 0 -2.498051 2.278225 2.728077 29 6 0 -3.400534 0.487112 3.580226 30 1 0 -4.377953 0.934103 3.786330 31 1 0 -3.545107 -0.561618 3.308367 32 1 0 -2.813577 0.532211 4.504125 33 6 0 2.071780 -1.963275 2.064588 34 1 0 2.551666 -2.626289 2.792701 35 1 0 2.430562 -2.250835 1.072211 36 6 0 2.359125 -0.496979 2.350436 37 1 0 2.010115 -0.201482 3.345096 38 1 0 3.439392 -0.321105 2.311774 39 1 0 1.875134 0.140227 1.605721 40 1 0 1.762935 -3.830559 -0.956490 41 1 0 0.392618 -4.899716 -0.701066 42 1 0 0.402520 -3.788521 -2.060300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.595970 0.000000 3 Cl 2.513665 2.509467 0.000000 4 Cl 2.511554 2.521824 3.451532 0.000000 5 C 5.251901 2.097807 4.112477 4.104728 0.000000 6 H 6.013026 2.731748 5.033352 4.460730 1.100532 7 H 5.875062 2.728182 4.323680 5.020512 1.099432 8 H 5.209865 2.701763 4.410956 4.248718 1.098512 9 C 2.097036 5.276132 4.076193 4.158529 6.483836 10 O 2.088458 4.840535 3.571645 3.492585 6.809866 11 O 4.867327 2.070388 3.518241 3.586587 3.443920 12 C 3.173494 5.345070 4.620811 3.632003 7.357096 13 H 4.021794 5.922664 5.057903 4.498004 7.996263 14 H 3.149815 4.612977 4.382458 2.844419 6.598713 15 C 3.886282 6.433431 5.833516 4.320751 8.320004 16 H 4.324331 7.225503 6.302527 5.220344 9.123804 17 H 4.828082 6.991159 6.647879 4.819127 8.867120 18 H 3.554632 6.184083 5.775323 3.879941 7.918475 19 C 6.250882 3.049560 4.688752 4.854303 3.607098 20 H 6.413805 2.926698 4.980115 4.825667 2.885874 21 H 6.903041 3.906418 5.541062 5.315092 4.530707 22 C 6.871290 3.812474 4.854168 5.937068 4.181091 23 H 6.509765 3.484515 4.314143 5.842724 3.658155 24 H 7.920339 4.712360 5.903183 6.862330 4.713044 25 H 6.956338 4.324332 4.899972 6.241859 5.060194 26 C 4.925407 3.140870 3.839270 3.867579 4.830569 27 H 4.070559 3.060561 3.074831 3.511103 5.006528 28 H 5.788720 3.947323 4.398960 4.941842 5.457630 29 C 5.453094 3.963123 4.986088 3.920442 5.570512 30 H 6.406548 4.450732 5.811010 4.648090 5.734996 31 H 4.886700 3.671918 4.859843 3.071967 5.299476 32 H 5.813104 4.871569 5.499470 4.561765 6.598717 33 C 3.038707 5.911504 4.131208 4.879746 7.852644 34 H 3.846976 6.846151 5.201268 5.539238 8.804670 35 H 2.851491 6.010264 4.027267 5.098751 7.800111 36 C 3.915064 6.028028 4.078049 5.528509 8.000107 37 H 4.485711 6.234710 4.597788 5.666739 8.280442 38 H 4.767826 6.992046 4.869582 6.569556 8.904540 39 H 3.635454 5.286204 3.193507 5.211345 7.184967 40 H 2.728666 6.066280 4.481634 5.052079 7.355679 41 H 2.712685 5.846904 4.975745 4.324038 7.006774 42 H 2.717776 5.284066 4.198340 4.543283 6.166075 6 7 8 9 10 6 H 0.000000 7 H 1.760943 0.000000 8 H 1.750055 1.753031 0.000000 9 C 7.305932 7.073358 6.111684 0.000000 10 O 7.461870 7.402077 6.988062 3.463619 0.000000 11 O 3.631370 3.771057 4.388400 6.841662 5.351402 12 C 7.833624 8.047090 7.620211 4.580793 1.449282 13 H 8.465059 8.606712 8.364817 5.466869 2.074063 14 H 6.972927 7.340683 6.925128 4.836544 2.031928 15 C 8.749692 9.107527 8.442283 4.724772 2.463598 16 H 9.630745 9.862842 9.204761 4.817734 2.760343 17 H 9.184961 9.692550 9.048478 5.759698 3.398993 18 H 8.334730 8.770280 7.919380 4.148645 2.741520 19 C 3.514169 3.678933 4.686070 8.161298 6.797612 20 H 2.566798 3.014438 3.959130 8.194603 7.235672 21 H 4.264911 4.685540 5.590181 8.883979 7.216335 22 C 4.296390 3.848158 5.251021 8.714226 7.407120 23 H 3.995125 3.134787 4.653996 8.207216 7.271498 24 H 4.650400 4.268834 5.783830 9.735956 8.488288 25 H 5.267424 4.761729 6.102597 8.859164 7.210962 26 C 5.036490 5.176262 5.705535 7.011576 4.813694 27 H 5.411562 5.368878 5.753225 6.151892 3.824252 28 H 5.656468 5.614913 6.408320 7.858306 5.546537 29 C 5.550343 6.110997 6.386315 7.517462 5.113801 30 H 5.520163 6.237444 6.619976 8.452401 6.191034 31 H 5.267109 6.006991 5.979550 6.873256 4.686878 32 H 6.629721 7.116212 7.391702 7.860829 5.065758 33 C 8.599758 8.315039 8.023019 3.874955 1.450739 34 H 9.505632 9.322507 8.952278 4.414594 2.077808 35 H 8.633361 8.222984 7.846467 3.169304 2.036099 36 C 8.757767 8.305876 8.334789 5.049604 2.460583 37 H 8.937568 8.616064 8.719346 5.845553 2.770384 38 H 9.709945 9.141947 9.209895 5.593726 3.397315 39 H 7.986232 7.397904 7.557034 4.936887 2.715736 40 H 8.229620 7.856426 7.027410 1.100519 3.584118 41 H 7.725143 7.707727 6.574012 1.099660 3.838968 42 H 7.035333 6.687677 5.652893 1.098253 4.404369 11 12 13 14 15 11 O 0.000000 12 C 5.501358 0.000000 13 H 5.748105 1.095785 0.000000 14 H 4.666450 1.091914 1.774479 0.000000 15 C 6.788221 1.521624 2.178358 2.165584 0.000000 16 H 7.633374 2.181334 2.553396 3.085497 1.094164 17 H 7.125503 2.151256 2.500849 2.512510 1.095139 18 H 6.822810 2.165698 3.084560 2.494159 1.093431 19 C 1.452134 6.913727 7.103044 6.050039 8.191246 20 H 2.034947 7.390179 7.716151 6.480280 8.565331 21 H 2.076103 7.121996 7.222543 6.208415 8.367373 22 C 2.460794 7.708429 7.792005 6.979386 9.093184 23 H 2.734643 7.768990 7.933637 7.109940 9.143910 24 H 3.398934 8.746555 8.817452 7.981883 10.115286 25 H 2.753027 7.482255 7.418193 6.838724 8.931985 26 C 1.449501 4.737475 4.752867 3.958876 6.107720 27 H 2.032627 3.911400 3.929220 3.284502 5.356968 28 H 2.074348 5.497326 5.334970 4.824517 6.924110 29 C 2.459962 4.609920 4.622428 3.679016 5.776060 30 H 2.762870 5.659238 5.670706 4.695148 6.752653 31 H 2.720104 4.117560 4.355734 3.075221 5.120376 32 H 3.397506 4.369826 4.149520 3.571662 5.522808 33 C 6.353436 2.453804 2.555896 3.301576 3.220605 34 H 7.224797 2.551678 2.518334 3.590765 2.871522 35 H 6.752925 3.296229 3.593247 4.059487 3.869686 36 C 6.091939 3.236019 2.895879 3.899700 4.341244 37 H 5.963729 3.049574 2.378358 3.649294 4.234983 38 H 7.075073 4.175282 3.765380 4.933764 5.101917 39 H 5.378536 3.679328 3.492063 4.095419 4.946291 40 H 7.502499 4.800374 5.550643 5.267801 4.915218 41 H 7.405231 4.691856 5.661172 4.945862 4.495582 42 H 7.051107 5.556446 6.442507 5.700281 5.771668 16 17 18 19 20 16 H 0.000000 17 H 1.769646 0.000000 18 H 1.775030 1.772305 0.000000 19 C 9.057277 8.463924 8.220910 0.000000 20 H 9.468581 8.856059 8.459237 1.091940 0.000000 21 H 9.273514 8.502499 8.463975 1.095205 1.772489 22 C 9.857969 9.453725 9.195248 1.521171 2.167494 23 H 9.855703 9.620159 9.179203 2.163760 2.494830 24 H 10.905357 10.432417 10.205598 2.152455 2.517360 25 H 9.636010 9.274749 9.160947 2.179445 3.085808 26 C 6.918066 6.342664 6.357904 2.455876 3.301571 27 H 6.079507 5.723147 5.649639 3.295202 4.058743 28 H 7.664924 7.135598 7.275833 2.548189 3.586488 29 C 6.699448 5.759689 6.037205 3.236036 3.895103 30 H 7.708204 6.654113 6.969393 3.041962 3.632978 31 H 6.118803 5.102516 5.237534 3.686939 4.099756 32 H 6.380195 5.391033 5.966257 4.171869 4.927085 33 C 3.016367 4.153162 3.689142 7.759952 8.287786 34 H 2.340399 3.727226 3.493105 8.640804 9.179988 35 H 3.590332 4.900110 4.091804 8.147351 8.587932 36 C 4.221582 5.096703 4.964545 7.390256 8.071983 37 H 4.207683 4.786687 5.022715 7.221332 7.988126 38 H 4.779890 5.855935 5.751356 8.327300 9.030786 39 H 4.993042 5.731027 5.430119 6.622418 7.294400 40 H 4.770930 5.996297 4.501843 8.843454 8.969212 41 H 4.584080 5.463560 3.737633 8.736421 8.718208 42 H 5.909897 6.784693 5.145723 8.270321 8.195490 21 22 23 24 25 21 H 0.000000 22 C 2.180336 0.000000 23 H 3.084590 1.093395 0.000000 24 H 2.505539 1.095004 1.773209 0.000000 25 H 2.554431 1.094358 1.775187 1.770076 0.000000 26 C 2.556211 3.222271 3.688135 4.155555 3.014887 27 H 3.591161 3.863641 4.083021 4.894633 3.578666 28 H 2.509221 2.872755 3.496188 3.726078 2.340815 29 C 2.895638 4.342675 4.962036 5.100129 4.222143 30 H 2.373168 4.234274 5.016657 4.788974 4.211071 31 H 3.501388 4.951427 5.429216 5.740327 4.994661 32 H 3.757664 5.100102 5.748729 5.853564 4.776809 33 C 8.209386 8.151299 7.954020 9.243455 7.820910 34 H 9.009221 9.100554 8.964335 10.186571 8.740725 35 H 8.713166 8.471859 8.137742 9.565355 8.216626 36 C 7.810599 7.555501 7.400648 8.625446 7.054073 37 H 7.495132 7.444568 7.448249 8.486012 6.859575 38 H 8.765044 8.366886 8.166212 9.419736 7.806435 39 H 7.138457 6.666947 6.432511 7.735669 6.189936 40 H 9.567180 9.280524 8.754072 10.326683 9.322658 41 H 9.390052 9.430208 8.987643 10.439341 9.610077 42 H 9.080650 8.753111 8.139105 9.728228 8.994668 26 27 28 29 30 26 C 0.000000 27 H 1.092412 0.000000 28 H 1.095798 1.765446 0.000000 29 C 1.520665 2.175711 2.179156 0.000000 30 H 2.177455 3.090886 2.541770 1.094362 0.000000 31 H 2.160299 2.513097 3.081845 1.092997 1.777431 32 H 2.152014 2.516689 2.510471 1.095510 1.767490 33 C 5.726088 4.660401 6.270080 6.184479 7.277242 34 H 6.493919 5.465822 7.039750 6.763294 7.853872 35 H 6.326754 5.252553 6.895325 6.912900 7.991630 36 C 5.314058 4.247986 5.606829 5.971138 7.035482 37 H 4.966785 3.979184 5.182010 5.459357 6.503204 38 H 6.300770 5.248154 6.494849 7.003341 8.053617 39 H 4.749237 3.683256 4.995545 5.643729 6.669813 40 H 7.546193 6.598923 8.309589 8.116988 9.105320 41 H 7.546727 6.735739 8.463913 7.857186 8.770890 42 H 7.423546 6.628626 8.255136 8.034911 8.907255 31 32 33 34 35 31 H 0.000000 32 H 1.778042 0.000000 33 C 5.921237 6.003791 0.000000 34 H 6.457509 6.456851 1.095457 0.000000 35 H 6.600187 6.857432 1.093722 1.765139 0.000000 36 C 5.981786 5.696881 1.521283 2.183262 2.171400 37 H 5.567005 5.014943 2.178858 2.545213 3.089116 38 H 7.059339 6.680881 2.151322 2.516589 2.505617 39 H 5.724562 5.526157 2.161932 3.085487 2.512034 40 H 7.553164 8.354432 3.564975 4.016067 2.656479 41 H 7.099318 8.177990 4.369338 4.694291 3.783424 42 H 7.404002 8.491389 4.809643 5.433345 4.036095 36 37 38 39 40 36 C 0.000000 37 H 1.094749 0.000000 38 H 1.095173 1.767738 0.000000 39 H 1.093105 1.777755 1.777144 0.000000 40 H 4.733282 5.633378 5.080190 4.727013 0.000000 41 H 5.706392 6.407896 6.270863 5.737608 1.756732 42 H 5.840989 6.683527 6.353000 5.571658 1.752396 41 42 41 H 0.000000 42 H 1.755668 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.737315 -1.319359 0.019039 2 12 0 -1.845494 -1.148769 0.274747 3 17 0 -0.174452 -1.087018 -1.596411 4 17 0 0.097265 -0.722207 1.825015 5 6 0 -3.324686 -2.607491 0.566146 6 1 0 -4.024434 -2.369327 1.381500 7 1 0 -3.940188 -2.790080 -0.326361 8 1 0 -2.886152 -3.579242 0.830942 9 6 0 3.126014 -2.890087 -0.024399 10 8 0 2.668737 0.539992 -0.173118 11 8 0 -2.673105 0.738715 0.077341 12 6 0 2.710293 1.592542 0.822287 13 1 0 2.775579 2.555661 0.303746 14 1 0 1.748048 1.541950 1.335902 15 6 0 3.858116 1.404862 1.803418 16 1 0 4.830798 1.416155 1.302459 17 1 0 3.848724 2.217741 2.537222 18 1 0 3.756826 0.458630 2.341913 19 6 0 -4.118240 0.868336 0.018371 20 1 0 -4.507935 0.024533 0.591492 21 1 0 -4.402954 1.792903 0.531779 22 6 0 -4.627575 0.836415 -1.414640 23 1 0 -4.365828 -0.109960 -1.895654 24 1 0 -5.718249 0.933561 -1.419953 25 1 0 -4.214121 1.654906 -2.011922 26 6 0 -1.926086 1.971599 -0.074361 27 1 0 -0.967298 1.676923 -0.507093 28 1 0 -2.441754 2.599584 -0.809544 29 6 0 -1.746195 2.690276 1.253631 30 1 0 -2.706687 2.982406 1.689226 31 1 0 -1.218873 2.049987 1.965393 32 1 0 -1.159583 3.602892 1.101445 33 6 0 3.522669 0.736936 -1.329257 34 1 0 4.455955 1.205257 -0.998080 35 1 0 3.767649 -0.267934 -1.684854 36 6 0 2.827851 1.549760 -2.411313 37 1 0 2.585227 2.560226 -2.066978 38 1 0 3.488714 1.644535 -3.279461 39 1 0 1.905105 1.056423 -2.727601 40 1 0 3.902226 -2.767257 -0.794822 41 1 0 3.661602 -3.000606 0.929636 42 1 0 2.659913 -3.864061 -0.225108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4373191 0.2046477 0.1866229 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 948.5246378203 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8502 LenP2D= 23010. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.49D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000030 -0.000393 0.000946 Ang= -0.12 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003679098 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8502 LenP2D= 23010. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000272937 -0.000034122 0.000083192 2 12 0.000423795 -0.000426895 -0.001008918 3 17 0.000124347 0.000033792 0.000382613 4 17 0.000289687 -0.000019052 0.000096642 5 6 -0.000393211 0.000122720 0.000512357 6 1 0.000013502 -0.000063674 -0.000152541 7 1 0.000004052 0.000079640 0.000011965 8 1 0.000097624 0.000013326 -0.000104236 9 6 0.000195360 -0.000185892 0.000034974 10 8 -0.000312039 0.000005759 -0.000333755 11 8 -0.000433823 -0.000496678 0.000473300 12 6 -0.000185872 0.000000102 0.000258489 13 1 0.000064981 0.000044690 -0.000086722 14 1 0.000024632 -0.000041047 -0.000022740 15 6 -0.000019484 -0.000053441 0.000002459 16 1 0.000044510 0.000012522 -0.000004511 17 1 -0.000000166 -0.000012253 -0.000030125 18 1 -0.000015802 0.000021931 -0.000022974 19 6 0.000249885 0.000251442 0.000170571 20 1 0.000068418 0.000050312 -0.000074895 21 1 -0.000031950 -0.000081565 0.000172443 22 6 0.000017432 -0.000051741 0.000087373 23 1 -0.000001148 -0.000021394 -0.000011063 24 1 -0.000040890 -0.000004171 0.000017169 25 1 -0.000068972 0.000136935 -0.000098237 26 6 0.000264936 0.001065055 -0.000307427 27 1 0.000021774 -0.000092381 0.000048448 28 1 0.000028295 -0.000178777 -0.000062198 29 6 -0.000165283 -0.000165999 -0.000029612 30 1 -0.000075402 -0.000074031 -0.000024580 31 1 -0.000063007 -0.000006989 -0.000039079 32 1 0.000028645 0.000047913 -0.000012738 33 6 0.000344037 0.000006823 0.000148131 34 1 -0.000007977 0.000096217 -0.000022900 35 1 -0.000012964 -0.000117412 0.000012836 36 6 0.000147586 -0.000009113 0.000137354 37 1 -0.000124180 -0.000056452 -0.000036149 38 1 -0.000041267 0.000029289 -0.000097739 39 1 0.000016977 0.000041687 -0.000009235 40 1 -0.000087538 0.000059252 -0.000056162 41 1 -0.000009979 0.000043734 -0.000003649 42 1 -0.000106586 0.000029937 0.000001872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065055 RMS 0.000203452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625944 RMS 0.000125287 Search for a local minimum. Step number 26 out of a maximum of 50 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 22 23 24 25 26 DE= -4.40D-05 DEPred=-2.99D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 2.5227D+00 2.7382D-01 Trust test= 1.47D+00 RLast= 9.13D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00241 0.00246 0.00276 0.00292 Eigenvalues --- 0.00296 0.00711 0.00780 0.00928 0.01252 Eigenvalues --- 0.01371 0.01526 0.01546 0.01653 0.01822 Eigenvalues --- 0.02666 0.03712 0.04390 0.04448 0.04789 Eigenvalues --- 0.04827 0.05075 0.05143 0.05314 0.05342 Eigenvalues --- 0.05370 0.05400 0.05412 0.05439 0.05445 Eigenvalues --- 0.05497 0.05513 0.05545 0.05573 0.05609 Eigenvalues --- 0.05617 0.05657 0.05734 0.05992 0.09198 Eigenvalues --- 0.09688 0.09724 0.09785 0.10659 0.11072 Eigenvalues --- 0.11104 0.11257 0.11553 0.12065 0.12893 Eigenvalues --- 0.12974 0.13120 0.13273 0.13551 0.13787 Eigenvalues --- 0.14105 0.14449 0.15070 0.15531 0.15686 Eigenvalues --- 0.15784 0.15909 0.15994 0.15997 0.16000 Eigenvalues --- 0.16005 0.16020 0.16023 0.16035 0.16078 Eigenvalues --- 0.16116 0.16172 0.16219 0.16312 0.16523 Eigenvalues --- 0.16657 0.17061 0.19320 0.22697 0.23062 Eigenvalues --- 0.24046 0.24382 0.25113 0.27017 0.28520 Eigenvalues --- 0.28543 0.28849 0.29475 0.30790 0.36140 Eigenvalues --- 0.37023 0.37159 0.37202 0.37214 0.37222 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37237 0.37239 0.37242 Eigenvalues --- 0.37259 0.37266 0.37279 0.37291 0.37329 Eigenvalues --- 0.37355 0.37379 0.37561 0.37722 0.38663 Eigenvalues --- 0.40334 0.41560 0.42800 0.53632 0.56013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.06048940D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.96321 -0.66348 -0.46731 0.05043 0.11716 Iteration 1 RMS(Cart)= 0.02276334 RMS(Int)= 0.00013059 Iteration 2 RMS(Cart)= 0.00024970 RMS(Int)= 0.00003714 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75014 0.00003 0.00386 0.00118 0.00501 4.75515 R2 4.74615 -0.00037 0.00105 -0.00163 -0.00060 4.74555 R3 3.96282 0.00005 -0.00112 0.00062 -0.00050 3.96233 R4 3.94661 -0.00013 -0.00297 -0.00159 -0.00456 3.94205 R5 4.74221 0.00012 -0.00152 -0.00180 -0.00329 4.73892 R6 4.76556 0.00013 0.00642 0.00154 0.00799 4.77355 R7 3.96428 0.00000 -0.00005 0.00012 0.00007 3.96435 R8 3.91247 0.00050 0.00728 0.00268 0.00997 3.92243 R9 2.07970 -0.00006 0.00006 -0.00011 -0.00005 2.07966 R10 2.07763 0.00006 -0.00013 0.00012 -0.00001 2.07762 R11 2.07589 0.00007 0.00023 0.00000 0.00023 2.07612 R12 2.07968 -0.00009 -0.00013 -0.00027 -0.00040 2.07928 R13 2.07806 -0.00004 0.00012 -0.00013 -0.00001 2.07805 R14 2.07540 0.00002 0.00018 0.00006 0.00024 2.07564 R15 2.73875 0.00012 0.00026 0.00021 0.00047 2.73921 R16 2.74150 0.00032 -0.00062 0.00071 0.00009 2.74159 R17 2.74413 0.00003 0.00098 0.00004 0.00102 2.74516 R18 2.73916 -0.00033 -0.00326 -0.00001 -0.00327 2.73589 R19 2.07073 0.00000 -0.00007 0.00001 -0.00006 2.07067 R20 2.06342 -0.00003 0.00031 -0.00029 0.00002 2.06344 R21 2.87545 0.00001 0.00035 0.00008 0.00043 2.87588 R22 2.06767 0.00004 0.00031 -0.00013 0.00019 2.06786 R23 2.06951 -0.00002 0.00007 -0.00012 -0.00004 2.06947 R24 2.06629 0.00001 -0.00004 0.00004 0.00000 2.06628 R25 2.06347 -0.00002 -0.00016 -0.00016 -0.00032 2.06315 R26 2.06964 0.00015 -0.00010 0.00011 0.00000 2.06964 R27 2.87460 0.00001 0.00032 -0.00047 -0.00015 2.87445 R28 2.06622 0.00001 -0.00002 -0.00001 -0.00003 2.06619 R29 2.06926 0.00002 -0.00005 0.00014 0.00009 2.06935 R30 2.06804 -0.00006 0.00003 -0.00012 -0.00009 2.06795 R31 2.06436 0.00005 0.00010 0.00014 0.00023 2.06459 R32 2.07076 -0.00018 0.00056 -0.00033 0.00024 2.07099 R33 2.87364 0.00015 0.00034 0.00082 0.00116 2.87480 R34 2.06804 0.00003 -0.00008 0.00011 0.00003 2.06807 R35 2.06547 0.00002 0.00011 -0.00001 0.00010 2.06556 R36 2.07021 0.00001 -0.00003 0.00003 0.00000 2.07021 R37 2.07011 -0.00008 0.00009 -0.00021 -0.00012 2.06999 R38 2.06684 0.00002 0.00037 -0.00019 0.00019 2.06702 R39 2.87481 0.00001 0.00075 -0.00041 0.00034 2.87514 R40 2.06878 -0.00001 -0.00041 -0.00005 -0.00046 2.06831 R41 2.06958 -0.00003 0.00013 -0.00009 0.00003 2.06961 R42 2.06567 0.00003 0.00045 -0.00004 0.00041 2.06608 A1 1.51427 -0.00004 0.00084 -0.00090 -0.00005 1.51422 A2 2.16467 0.00009 -0.00071 0.00018 -0.00057 2.16410 A3 1.76988 -0.00015 -0.00348 -0.00120 -0.00467 1.76521 A4 2.24646 -0.00001 -0.00480 -0.00167 -0.00647 2.23999 A5 1.71703 -0.00011 0.00057 0.00091 0.00149 1.71852 A6 1.94938 0.00014 0.00652 0.00227 0.00882 1.95820 A7 1.51198 -0.00015 0.00084 -0.00094 -0.00011 1.51187 A8 2.20212 0.00036 0.00860 0.00522 0.01371 2.21584 A9 1.74432 -0.00001 0.00054 -0.00073 -0.00012 1.74420 A10 2.18393 0.00005 0.00327 0.00072 0.00370 2.18763 A11 1.78478 0.00013 -0.00447 -0.00037 -0.00487 1.77991 A12 1.94476 -0.00035 -0.00875 -0.00399 -0.01268 1.93208 A13 1.59577 0.00002 0.00007 -0.00010 0.00016 1.59593 A14 1.59160 0.00010 -0.00105 -0.00021 -0.00106 1.59054 A15 1.98314 0.00021 -0.00160 -0.00078 -0.00239 1.98076 A16 1.97955 -0.00008 0.00075 0.00010 0.00088 1.98043 A17 1.94670 -0.00005 0.00004 0.00157 0.00162 1.94832 A18 1.85606 -0.00005 0.00113 -0.00033 0.00080 1.85687 A19 1.84074 -0.00006 -0.00023 -0.00009 -0.00033 1.84041 A20 1.84654 0.00001 -0.00009 -0.00054 -0.00059 1.84595 A21 1.98010 0.00002 0.00314 0.00099 0.00413 1.98424 A22 1.96042 0.00000 -0.00023 -0.00005 -0.00029 1.96013 A23 1.96817 -0.00013 -0.00309 -0.00149 -0.00458 1.96359 A24 1.84943 0.00004 0.00021 0.00058 0.00078 1.85021 A25 1.84458 0.00005 0.00028 0.00009 0.00038 1.84496 A26 1.85056 0.00004 -0.00029 -0.00007 -0.00037 1.85019 A27 2.20953 -0.00005 0.00181 -0.00026 0.00159 2.21112 A28 2.04508 0.00019 0.00040 0.00041 0.00085 2.04593 A29 2.01738 -0.00014 -0.00204 0.00048 -0.00152 2.01585 A30 2.07494 0.00028 0.00068 0.00024 0.00106 2.07600 A31 2.18877 0.00035 0.00082 0.00088 0.00183 2.19060 A32 2.01829 -0.00063 -0.00186 -0.00110 -0.00282 2.01547 A33 1.89128 -0.00005 -0.00057 0.00030 -0.00026 1.89101 A34 1.83812 0.00005 0.00091 -0.00197 -0.00107 1.83705 A35 1.95510 -0.00011 -0.00009 0.00019 0.00011 1.95520 A36 1.89212 0.00001 0.00076 0.00014 0.00090 1.89302 A37 1.94829 0.00010 0.00008 0.00075 0.00084 1.94913 A38 1.93451 0.00000 -0.00103 0.00044 -0.00059 1.93392 A39 1.95422 -0.00003 0.00045 0.00012 0.00056 1.95478 A40 1.91137 0.00003 0.00001 -0.00019 -0.00018 1.91119 A41 1.93308 -0.00005 -0.00035 0.00008 -0.00027 1.93281 A42 1.88257 0.00001 -0.00010 -0.00014 -0.00024 1.88233 A43 1.89311 0.00003 -0.00058 0.00029 -0.00029 1.89282 A44 1.88762 0.00001 0.00059 -0.00017 0.00042 1.88804 A45 1.83887 -0.00013 -0.00003 0.00013 0.00009 1.83896 A46 1.89128 -0.00022 -0.00077 -0.00003 -0.00078 1.89051 A47 1.94937 0.00046 -0.00022 0.00089 0.00068 1.95005 A48 1.88971 0.00009 0.00037 0.00018 0.00055 1.89026 A49 1.93771 -0.00020 0.00123 -0.00175 -0.00053 1.93717 A50 1.95226 -0.00001 -0.00058 0.00056 -0.00001 1.95225 A51 1.93097 -0.00006 0.00000 -0.00040 -0.00040 1.93058 A52 1.91369 -0.00010 -0.00064 -0.00029 -0.00093 1.91276 A53 1.95191 0.00025 0.00064 0.00061 0.00125 1.95317 A54 1.88925 0.00004 -0.00045 -0.00002 -0.00047 1.88878 A55 1.89316 -0.00005 0.00100 0.00000 0.00100 1.89416 A56 1.88316 -0.00008 -0.00060 0.00011 -0.00050 1.88266 A57 1.83832 0.00024 0.00198 -0.00134 0.00065 1.83897 A58 1.89140 0.00019 0.00110 0.00046 0.00156 1.89296 A59 1.95147 -0.00061 0.00025 -0.00037 -0.00012 1.95135 A60 1.87743 -0.00007 -0.00143 0.00061 -0.00082 1.87661 A61 1.94937 0.00005 -0.00206 0.00034 -0.00172 1.94765 A62 1.95059 0.00022 0.00026 0.00025 0.00050 1.95109 A63 1.94974 0.00007 0.00135 -0.00053 0.00083 1.95056 A64 1.92720 -0.00001 -0.00147 0.00088 -0.00059 1.92661 A65 1.91318 -0.00007 0.00049 -0.00022 0.00027 1.91345 A66 1.89717 -0.00007 -0.00037 -0.00080 -0.00117 1.89600 A67 1.87852 0.00002 -0.00113 0.00056 -0.00057 1.87795 A68 1.89667 0.00006 0.00114 0.00011 0.00125 1.89792 A69 1.89504 0.00006 -0.00005 0.00035 0.00031 1.89534 A70 1.84027 -0.00001 0.00289 -0.00258 0.00031 1.84057 A71 1.95038 -0.00009 -0.00048 0.00079 0.00031 1.95069 A72 1.87575 -0.00003 -0.00151 0.00052 -0.00099 1.87476 A73 1.95598 -0.00002 -0.00049 0.00025 -0.00024 1.95574 A74 1.94115 0.00009 -0.00020 0.00050 0.00028 1.94143 A75 1.95053 -0.00013 0.00025 -0.00012 0.00013 1.95066 A76 1.91183 0.00005 -0.00114 0.00038 -0.00077 1.91107 A77 1.92860 0.00004 -0.00055 -0.00044 -0.00099 1.92761 A78 1.87884 0.00010 0.00169 -0.00002 0.00167 1.88050 A79 1.89705 0.00000 0.00152 -0.00026 0.00126 1.89831 A80 1.89555 -0.00006 -0.00175 0.00049 -0.00127 1.89428 D1 -0.26314 -0.00014 0.00184 -0.00412 -0.00230 -0.26544 D2 2.10803 -0.00013 -0.00431 -0.00708 -0.01142 2.09662 D3 -1.97184 -0.00002 0.00099 -0.00491 -0.00394 -1.97579 D4 0.26180 0.00014 -0.00224 0.00390 0.00164 0.26344 D5 -2.04715 0.00006 0.00102 0.00567 0.00666 -2.04049 D6 2.02568 -0.00002 -0.00566 0.00254 -0.00314 2.02255 D7 1.37692 -0.00007 -0.00614 -0.00547 -0.01162 1.36530 D8 -2.80930 -0.00001 -0.00377 -0.00402 -0.00779 -2.81709 D9 -0.71945 -0.00005 -0.00653 -0.00521 -0.01173 -0.73118 D10 -2.86445 -0.00004 -0.01114 -0.00875 -0.01987 -2.88432 D11 -0.76748 0.00002 -0.00877 -0.00730 -0.01605 -0.78353 D12 1.32238 -0.00002 -0.01153 -0.00849 -0.01999 1.30238 D13 -0.74704 -0.00006 -0.00708 -0.00619 -0.01330 -0.76034 D14 1.34993 0.00000 -0.00471 -0.00474 -0.00947 1.34045 D15 -2.84341 -0.00004 -0.00747 -0.00593 -0.01341 -2.85682 D16 1.93206 -0.00007 -0.00107 -0.00281 -0.00388 1.92819 D17 -1.37768 -0.00007 0.00108 0.00188 0.00300 -1.37469 D18 0.38981 0.00001 -0.00155 -0.00190 -0.00346 0.38636 D19 -2.91994 0.00001 0.00060 0.00280 0.00342 -2.91652 D20 -2.01245 0.00001 -0.00023 -0.00197 -0.00224 -2.01469 D21 0.96098 0.00001 0.00192 0.00272 0.00464 0.96562 D22 0.26208 0.00011 -0.00214 0.00392 0.00180 0.26388 D23 -2.04429 -0.00003 -0.01222 0.00077 -0.01144 -2.05574 D24 2.04000 0.00022 -0.00656 0.00340 -0.00316 2.03684 D25 -0.26228 -0.00013 0.00197 -0.00408 -0.00212 -0.26440 D26 2.05831 0.00025 0.01610 0.00253 0.01861 2.07692 D27 -1.99802 -0.00009 0.00112 -0.00314 -0.00208 -2.00010 D28 -3.01816 0.00004 -0.00698 -0.00799 -0.01487 -3.03302 D29 -0.89558 0.00008 -0.00610 -0.00896 -0.01496 -0.91054 D30 1.18723 0.00000 -0.00556 -0.00846 -0.01394 1.17329 D31 1.25483 -0.00017 -0.02150 -0.01309 -0.03465 1.22018 D32 -2.90577 -0.00013 -0.02062 -0.01406 -0.03474 -2.94052 D33 -0.82297 -0.00021 -0.02008 -0.01356 -0.03372 -0.85669 D34 -0.90438 -0.00003 -0.00791 -0.00877 -0.01669 -0.92107 D35 1.21820 0.00001 -0.00703 -0.00974 -0.01679 1.20141 D36 -2.98218 -0.00007 -0.00649 -0.00924 -0.01576 -2.99795 D37 2.25754 0.00020 0.01489 0.01203 0.02691 2.28445 D38 -0.82936 0.00026 0.01380 0.01158 0.02535 -0.80401 D39 -2.47782 0.00006 0.01511 0.01084 0.02594 -2.45189 D40 0.71846 0.00012 0.01402 0.01039 0.02438 0.74284 D41 -0.10630 -0.00002 0.00936 0.00862 0.01803 -0.08827 D42 3.08998 0.00004 0.00828 0.00816 0.01647 3.10646 D43 -2.63106 0.00002 0.00892 0.00812 0.01702 -2.61404 D44 -0.60921 0.00003 0.00998 0.00743 0.01740 -0.59180 D45 1.49518 0.00000 0.00926 0.00682 0.01607 1.51125 D46 0.67637 0.00000 0.00655 0.00350 0.01006 0.68643 D47 2.69823 0.00000 0.00762 0.00281 0.01044 2.70866 D48 -1.48057 -0.00002 0.00689 0.00220 0.00911 -1.47146 D49 -2.34118 -0.00006 -0.00156 -0.00359 -0.00515 -2.34633 D50 -0.33536 -0.00007 -0.00189 -0.00411 -0.00600 -0.34135 D51 1.77580 -0.00002 -0.00060 -0.00469 -0.00528 1.77052 D52 0.65087 -0.00006 0.00073 0.00051 0.00122 0.65210 D53 2.65670 -0.00007 0.00040 -0.00001 0.00038 2.65708 D54 -1.51532 -0.00002 0.00169 -0.00059 0.00109 -1.51423 D55 0.50280 0.00001 0.00149 0.00212 0.00361 0.50641 D56 2.52226 -0.00006 0.00155 0.00239 0.00393 2.52620 D57 -1.60276 0.00007 0.00017 0.00367 0.00383 -1.59893 D58 -2.68824 -0.00002 0.00254 0.00259 0.00515 -2.68309 D59 -0.66877 -0.00009 0.00260 0.00285 0.00546 -0.66331 D60 1.48940 0.00004 0.00122 0.00414 0.00536 1.49476 D61 0.43713 -0.00011 -0.00165 -0.00326 -0.00492 0.43221 D62 2.44225 0.00002 -0.00181 -0.00300 -0.00483 2.43742 D63 -1.68341 0.00002 -0.00055 -0.00261 -0.00318 -1.68659 D64 -2.65135 -0.00007 -0.00282 -0.00373 -0.00653 -2.65788 D65 -0.64622 0.00005 -0.00297 -0.00348 -0.00644 -0.65266 D66 1.51130 0.00006 -0.00172 -0.00309 -0.00479 1.50651 D67 1.05810 -0.00003 -0.00656 0.00659 0.00003 1.05814 D68 -3.13775 -0.00001 -0.00640 0.00637 -0.00003 -3.13778 D69 -1.05740 -0.00002 -0.00588 0.00609 0.00021 -1.05718 D70 -1.06646 0.00004 -0.00583 0.00552 -0.00030 -1.06677 D71 1.02087 0.00006 -0.00567 0.00530 -0.00037 1.02050 D72 3.10123 0.00006 -0.00515 0.00502 -0.00013 3.10110 D73 3.10556 -0.00003 -0.00614 0.00453 -0.00162 3.10394 D74 -1.09029 -0.00002 -0.00598 0.00430 -0.00168 -1.09197 D75 0.99006 -0.00002 -0.00547 0.00402 -0.00144 0.98862 D76 1.05633 0.00002 -0.00529 0.00122 -0.00407 1.05225 D77 3.13886 -0.00004 -0.00624 0.00075 -0.00549 3.13337 D78 -1.05618 -0.00005 -0.00703 0.00108 -0.00593 -1.06211 D79 -0.99049 0.00001 -0.00588 0.00162 -0.00427 -0.99476 D80 1.09204 -0.00004 -0.00683 0.00115 -0.00569 1.08635 D81 -3.10300 -0.00005 -0.00762 0.00148 -0.00613 -3.10913 D82 -3.10353 0.00005 -0.00682 0.00222 -0.00460 -3.10813 D83 -1.02100 -0.00001 -0.00777 0.00176 -0.00601 -1.02701 D84 1.06715 -0.00002 -0.00855 0.00209 -0.00646 1.06069 D85 -1.08285 0.00002 0.00298 -0.00226 0.00071 -1.08213 D86 1.03069 -0.00002 0.00241 -0.00303 -0.00063 1.03006 D87 3.11972 0.00000 0.00321 -0.00248 0.00072 3.12044 D88 -3.13796 0.00009 0.00165 -0.00055 0.00110 -3.13686 D89 -1.02443 0.00004 0.00108 -0.00132 -0.00024 -1.02467 D90 1.06460 0.00006 0.00188 -0.00077 0.00111 1.06571 D91 1.04093 -0.00001 0.00476 -0.00176 0.00300 1.04393 D92 -3.12872 -0.00005 0.00419 -0.00252 0.00166 -3.12706 D93 -1.03969 -0.00003 0.00499 -0.00197 0.00301 -1.03668 D94 1.09758 -0.00004 0.00740 -0.00349 0.00390 1.10148 D95 -3.10497 0.00003 0.00890 -0.00334 0.00556 -3.09941 D96 -1.01730 0.00001 0.00567 -0.00277 0.00290 -1.01440 D97 -1.03402 -0.00004 0.00815 -0.00471 0.00344 -1.03057 D98 1.04662 0.00003 0.00966 -0.00455 0.00510 1.05172 D99 3.13429 0.00001 0.00643 -0.00399 0.00244 3.13673 D100 -3.13416 -0.00006 0.01057 -0.00590 0.00467 -3.12948 D101 -1.05352 0.00002 0.01207 -0.00574 0.00633 -1.04719 D102 1.03415 0.00000 0.00884 -0.00517 0.00367 1.03782 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.096924 0.001800 NO RMS Displacement 0.022730 0.001200 NO Predicted change in Energy=-3.303876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.269667 -2.435138 0.192190 2 12 0 -3.022158 -0.178307 -0.325720 3 17 0 -0.523476 -0.020366 -0.468343 4 17 0 -2.664264 -2.333812 0.941817 5 6 0 -4.394607 0.097096 -1.888242 6 1 0 -5.444204 0.083151 -1.557689 7 1 0 -4.253602 1.041280 -2.433564 8 1 0 -4.314695 -0.697915 -2.642280 9 6 0 0.658827 -3.886140 -1.003197 10 8 0 0.644314 -2.248635 2.058051 11 8 0 -3.379159 1.170877 1.210714 12 6 0 0.051802 -2.548568 3.346500 13 1 0 0.502773 -1.888201 4.095641 14 1 0 -1.003475 -2.286923 3.245352 15 6 0 0.211672 -4.015008 3.720709 16 1 0 1.263687 -4.308001 3.790234 17 1 0 -0.252382 -4.196159 4.695961 18 1 0 -0.278762 -4.658128 2.984871 19 6 0 -4.398314 2.189950 1.028854 20 1 0 -5.128028 1.750645 0.345852 21 1 0 -4.889223 2.361675 1.992699 22 6 0 -3.816306 3.472079 0.453413 23 1 0 -3.361582 3.284123 -0.522996 24 1 0 -4.613690 4.211234 0.323159 25 1 0 -3.058624 3.908017 1.111737 26 6 0 -2.649307 1.235860 2.459366 27 1 0 -1.671196 0.798319 2.246077 28 1 0 -2.490783 2.289896 2.714170 29 6 0 -3.366621 0.487460 3.572761 30 1 0 -4.348868 0.920624 3.785415 31 1 0 -3.499525 -0.562973 3.301315 32 1 0 -2.774718 0.541049 4.493044 33 6 0 2.068185 -1.970985 2.074815 34 1 0 2.543998 -2.630242 2.808893 35 1 0 2.433925 -2.263671 1.086375 36 6 0 2.353511 -0.503129 2.355585 37 1 0 2.001796 -0.203918 3.347910 38 1 0 3.433746 -0.326899 2.317158 39 1 0 1.871224 0.129852 1.605863 40 1 0 1.757984 -3.843317 -0.976829 41 1 0 0.387910 -4.909071 -0.704099 42 1 0 0.383088 -3.797282 -2.062685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.596904 0.000000 3 Cl 2.516316 2.507728 0.000000 4 Cl 2.511235 2.526052 3.453051 0.000000 5 C 5.268352 2.097842 4.124993 4.112497 0.000000 6 H 6.014955 2.729911 5.040928 4.451663 1.100506 7 H 5.903542 2.728893 4.347761 5.030948 1.099428 8 H 5.235877 2.703164 4.422490 4.271514 1.098636 9 C 2.096773 5.268457 4.077759 4.151594 6.495126 10 O 2.086045 4.838558 3.565331 3.492839 6.816628 11 O 4.869258 2.075663 3.520400 3.586952 3.433317 12 C 3.172677 5.343460 4.612568 3.633956 7.360205 13 H 4.016558 5.907394 5.037057 4.491692 7.983270 14 H 3.143603 4.612363 4.377124 2.840193 6.598266 15 C 3.895912 6.446047 5.834875 4.338165 8.341915 16 H 4.336440 7.236291 6.301844 5.238292 9.146926 17 H 4.835850 7.002290 6.646862 4.835195 8.884919 18 H 3.569431 6.209269 5.787350 3.907318 7.956103 19 C 6.255971 3.055703 4.705472 4.845506 3.590196 20 H 6.414676 2.933693 5.000130 4.807089 2.874597 21 H 6.898662 3.913120 5.548927 5.301169 4.520472 22 C 6.895078 3.816156 4.887693 5.939202 4.148288 23 H 6.540747 3.484616 4.356315 5.847489 3.617759 24 H 7.941155 4.714032 5.938246 6.857159 4.675941 25 H 6.989954 4.331935 4.935162 6.256583 5.030691 26 C 4.927372 3.145726 3.829979 3.878884 4.821260 27 H 4.078967 3.064806 3.058690 3.535184 5.000128 28 H 5.798249 3.951623 4.397272 4.954797 5.441978 29 C 5.437000 3.969894 4.967080 3.921065 5.570610 30 H 6.388449 4.457492 5.797719 4.638458 5.733295 31 H 4.858358 3.678482 4.833386 3.066067 5.307388 32 H 5.799165 4.878441 5.477102 4.570366 6.598633 33 C 3.037313 5.906594 4.121805 4.879693 7.858147 34 H 3.847325 6.842505 5.192410 5.540743 8.811679 35 H 2.852784 6.009292 4.024399 5.100720 7.813477 36 C 3.910754 6.016038 4.060133 5.525234 7.994213 37 H 4.482907 6.223851 4.579790 5.665496 8.271751 38 H 4.761872 6.977505 4.848977 6.565439 8.896532 39 H 3.627818 5.269835 3.171669 5.203965 7.174294 40 H 2.731473 6.058547 4.480912 5.051345 7.362873 41 H 2.712211 5.843959 4.978518 4.319348 7.023985 42 H 2.714035 5.264002 4.198676 4.522734 6.166277 6 7 8 9 10 6 H 0.000000 7 H 1.761449 0.000000 8 H 1.749912 1.752739 0.000000 9 C 7.301350 7.103335 6.130847 0.000000 10 O 7.455257 7.415372 7.006399 3.471725 0.000000 11 O 3.620996 3.749961 4.383283 6.839601 5.347839 12 C 7.821962 8.051873 7.639155 4.591018 1.449528 13 H 8.438774 8.592758 8.368056 5.478528 2.074059 14 H 6.957479 7.341005 6.939260 4.834348 2.031345 15 C 8.754732 9.131254 8.484028 4.746773 2.464078 16 H 9.637338 9.888931 9.248151 4.849825 2.761352 17 H 9.185621 9.709308 9.087897 5.779863 3.399335 18 H 8.354422 8.811473 7.977272 4.168901 2.741664 19 C 3.496097 3.650853 4.671615 8.162278 6.796204 20 H 2.550288 2.998828 3.947897 8.190297 7.228127 21 H 4.254989 4.662538 5.583386 8.876454 7.202727 22 C 4.263733 3.799296 5.217333 8.734525 7.429575 23 H 3.956529 3.078362 4.610468 8.234497 7.302084 24 H 4.611769 4.216372 5.743080 9.753262 8.508019 25 H 5.238934 4.713312 6.073300 8.890516 7.246491 26 C 5.027615 5.152901 5.704366 7.011988 4.811518 27 H 5.405154 5.350411 5.755244 6.158810 3.831563 28 H 5.642801 5.582629 6.398846 7.866530 5.554962 29 C 5.549895 6.096671 6.397710 7.501467 5.086076 30 H 5.518141 6.220879 6.628431 8.432840 6.161157 31 H 5.273440 6.002591 6.000753 6.845740 4.643121 32 H 6.629268 7.100369 7.404013 7.848433 5.039972 33 C 8.593634 8.328519 8.038212 3.889508 1.450785 34 H 9.499521 9.336530 8.971669 4.434319 2.078024 35 H 8.635019 8.248375 7.867549 3.185858 2.036440 36 C 8.744243 8.305124 8.335560 5.059460 2.461030 37 H 8.921335 8.608482 8.719201 5.856147 2.772609 38 H 9.695389 9.139836 9.207172 5.602958 3.397225 39 H 7.970303 7.393320 7.549670 4.940172 2.714219 40 H 8.223506 7.881658 7.038800 1.100307 3.604686 41 H 7.724276 7.742181 6.603399 1.099656 3.843583 42 H 7.019267 6.711790 5.657841 1.098381 4.409877 11 12 13 14 15 11 O 0.000000 12 C 5.492481 0.000000 13 H 5.722775 1.095752 0.000000 14 H 4.662618 1.091924 1.775036 0.000000 15 C 6.788781 1.521853 2.179133 2.165370 0.000000 16 H 7.630730 2.182010 2.554936 3.085722 1.094264 17 H 7.122412 2.151308 2.501462 2.512686 1.095115 18 H 6.836475 2.165708 3.084980 2.493126 1.093430 19 C 1.452673 6.901345 7.075108 6.039883 8.185326 20 H 2.035353 7.370059 7.681669 6.459179 8.552475 21 H 2.076004 7.096266 7.180351 6.186892 8.346690 22 C 2.461734 7.718835 7.787996 6.990926 9.108036 23 H 2.733472 7.787456 7.938387 7.127248 9.168124 24 H 3.399352 8.752276 8.809820 7.987422 10.124156 25 H 2.757622 7.507091 7.428551 6.866821 8.959682 26 C 1.447770 4.733381 4.729985 3.966930 6.111285 27 H 2.031727 3.921900 3.919747 3.311060 5.374741 28 H 2.074078 5.502301 5.322249 4.841643 6.933123 29 C 2.458960 4.577584 4.570490 3.659079 5.753111 30 H 2.762616 5.620839 5.614638 4.666012 6.720355 31 H 2.718701 4.068974 4.290171 3.034040 5.085806 32 H 3.396428 4.341603 4.098918 3.562508 5.502062 33 C 6.347561 2.452873 2.557559 3.302283 3.214597 34 H 7.217096 2.550830 2.524469 3.590673 2.861595 35 H 6.753038 3.296034 3.595276 4.059242 3.865916 36 C 6.080833 3.234749 2.893346 3.904224 4.334089 37 H 5.950827 3.049568 2.375496 3.658016 4.227047 38 H 7.062806 4.175273 3.767130 4.938843 5.094493 39 H 5.367160 3.676146 3.484852 4.097880 4.940299 40 H 7.504513 4.824790 5.579246 5.279662 4.948477 41 H 7.404261 4.700244 5.672421 4.940626 4.517670 42 H 7.039335 5.561323 6.448558 5.690255 5.790029 16 17 18 19 20 16 H 0.000000 17 H 1.769553 0.000000 18 H 1.774922 1.772552 0.000000 19 C 9.050240 8.450965 8.227569 0.000000 20 H 9.456479 8.835149 8.458852 1.091771 0.000000 21 H 9.250622 8.474262 8.456855 1.095206 1.772707 22 C 9.872708 9.460584 9.220779 1.521092 2.166915 23 H 9.881165 9.636351 9.213483 2.163392 2.495352 24 H 10.915198 10.432002 10.224574 2.151739 2.513873 25 H 9.662281 9.295123 9.198647 2.180227 3.085979 26 C 6.914993 6.344638 6.374538 2.452688 3.297879 27 H 6.088716 5.741060 5.679569 3.294760 4.058013 28 H 7.667216 7.141907 7.296668 2.547342 3.585357 29 C 6.669595 5.735534 6.029724 3.230220 3.887305 30 H 7.670679 6.617534 6.951914 3.035171 3.623068 31 H 6.078854 5.068433 5.219554 3.681099 4.091408 32 H 6.349484 5.370707 5.961193 4.165999 4.919390 33 C 3.008574 4.148112 3.681997 7.760350 8.284041 34 H 2.327466 3.719255 3.480124 8.637041 9.171626 35 H 3.586027 4.896924 4.086121 8.155829 8.593384 36 C 4.209867 5.089843 4.958718 7.389183 8.067959 37 H 4.193323 4.778760 5.017244 7.215956 7.979164 38 H 4.767419 5.849565 5.743527 8.326789 9.028079 39 H 4.983484 5.724751 5.426681 6.624504 7.294117 40 H 4.815095 6.028815 4.528501 8.850033 8.969897 41 H 4.618149 5.484421 3.757117 8.735397 8.710901 42 H 5.940787 6.800163 5.163035 8.262346 8.182478 21 22 23 24 25 21 H 0.000000 22 C 2.180263 0.000000 23 H 3.084366 1.093379 0.000000 24 H 2.506821 1.095051 1.772932 0.000000 25 H 2.553108 1.094310 1.775776 1.769753 0.000000 26 C 2.549993 3.222795 3.687438 4.156325 3.020607 27 H 3.586640 3.868351 4.087101 4.899375 3.589138 28 H 2.505631 2.874994 3.496573 3.730310 2.347030 29 C 2.885757 4.340565 4.959494 5.097214 4.225129 30 H 2.362720 4.230341 5.012312 4.783876 4.211627 31 H 3.492464 4.948994 5.426282 5.736187 4.997839 32 H 3.746671 5.098477 5.747132 5.851498 4.780200 33 C 8.196598 8.178211 7.990442 9.270145 7.859667 34 H 8.991006 9.123600 8.997615 10.208681 8.776021 35 H 8.708832 8.506754 8.182665 9.600822 8.261869 36 C 7.797178 7.582031 7.435846 8.654355 7.092008 37 H 7.476965 7.466015 7.477711 8.509250 6.893209 38 H 8.752458 8.394584 8.202587 9.451556 7.844643 39 H 7.129820 6.696763 6.470219 7.768985 6.230738 40 H 9.565844 9.307703 8.787282 10.352004 9.361891 41 H 9.380011 9.447695 9.012209 10.452331 9.639341 42 H 9.065106 8.764090 8.157174 9.736342 9.016317 26 27 28 29 30 26 C 0.000000 27 H 1.092536 0.000000 28 H 1.095923 1.765117 0.000000 29 C 1.521280 2.175130 2.180148 0.000000 30 H 2.178598 3.091027 2.544592 1.094377 0.000000 31 H 2.160451 2.511858 3.082396 1.093049 1.776737 32 H 2.152751 2.516507 2.510672 1.095510 1.767135 33 C 5.717208 4.656323 6.272805 6.150197 7.243350 34 H 6.483774 5.462568 7.040295 6.725993 7.814975 35 H 6.322268 5.250972 6.901989 6.884561 7.964347 36 C 5.297456 4.231315 5.603281 5.931501 6.999526 37 H 4.949265 3.963506 5.177258 5.417422 6.464281 38 H 6.282195 5.227963 6.488858 6.963097 8.017554 39 H 4.731482 3.661347 4.992118 5.606389 6.638171 40 H 7.551800 6.609930 8.324170 8.106539 9.092180 41 H 7.549329 6.746684 8.473286 7.842869 8.750894 42 H 7.414639 6.626089 8.254164 8.011091 8.879770 31 32 33 34 35 31 H 0.000000 32 H 1.778884 0.000000 33 C 5.872495 5.967567 0.000000 34 H 6.406266 6.417335 1.095394 0.000000 35 H 6.557756 6.826552 1.093821 1.764528 0.000000 36 C 5.929251 5.653120 1.521461 2.183205 2.171835 37 H 5.513222 4.968036 2.178923 2.543929 3.089314 38 H 7.006750 6.635724 2.150932 2.517706 2.503109 39 H 5.674461 5.485406 2.161534 3.085130 2.513057 40 H 7.530244 8.347908 3.593658 4.052290 2.684955 41 H 7.074183 8.168006 4.379273 4.709871 3.793430 42 H 7.369392 8.471743 4.826367 5.455620 4.058876 36 37 38 39 40 36 C 0.000000 37 H 1.094505 0.000000 38 H 1.095190 1.768631 0.000000 39 H 1.093320 1.778532 1.776523 0.000000 40 H 4.755679 5.657564 5.101345 4.740168 0.000000 41 H 5.712930 6.415752 6.277054 5.738196 1.757076 42 H 5.852787 6.693805 6.366561 5.576305 1.752582 41 42 41 H 0.000000 42 H 1.755521 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.741881 -1.322582 0.021633 2 12 0 -1.843165 -1.155512 0.260907 3 17 0 -0.165635 -1.081326 -1.601642 4 17 0 0.095687 -0.732034 1.823743 5 6 0 -3.343643 -2.592761 0.550426 6 1 0 -4.026455 -2.353127 1.379557 7 1 0 -3.975054 -2.751174 -0.335558 8 1 0 -2.920275 -3.576597 0.795023 9 6 0 3.119409 -2.902946 -0.014729 10 8 0 2.669734 0.536131 -0.167731 11 8 0 -2.668708 0.739826 0.075038 12 6 0 2.705223 1.591532 0.825245 13 1 0 2.754043 2.554089 0.303926 14 1 0 1.747503 1.528469 1.345913 15 6 0 3.862179 1.420314 1.798987 16 1 0 4.831551 1.442438 1.291796 17 1 0 3.847623 2.234784 2.530905 18 1 0 3.776195 0.473993 2.339978 19 6 0 -4.114573 0.877092 0.045162 20 1 0 -4.496874 0.039124 0.631352 21 1 0 -4.382763 1.806652 0.558455 22 6 0 -4.654618 0.839042 -1.376325 23 1 0 -4.404603 -0.110240 -1.857816 24 1 0 -5.745149 0.936651 -1.357571 25 1 0 -4.254966 1.654505 -1.986909 26 6 0 -1.922810 1.969203 -0.093214 27 1 0 -0.970851 1.671522 -0.539080 28 1 0 -2.447321 2.596162 -0.823185 29 6 0 -1.719577 2.692383 1.229661 30 1 0 -2.671789 2.987645 1.681073 31 1 0 -1.182324 2.052773 1.934653 32 1 0 -1.134448 3.603754 1.064829 33 6 0 3.522793 0.737355 -1.323835 34 1 0 4.453326 1.211261 -0.993067 35 1 0 3.774609 -0.266251 -1.678532 36 6 0 2.823748 1.545395 -2.407002 37 1 0 2.578617 2.555813 -2.065083 38 1 0 3.482901 1.638038 -3.276701 39 1 0 1.902530 1.047061 -2.720638 40 1 0 3.893382 -2.796995 -0.789594 41 1 0 3.657199 -3.009904 0.938469 42 1 0 2.640908 -3.873509 -0.203106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4380490 0.2046941 0.1863532 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 948.7797673972 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8501 LenP2D= 23010. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.48D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000413 0.000598 Ang= -0.08 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003725439 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8501 LenP2D= 23010. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000456134 0.000027051 0.000019228 2 12 0.000098167 -0.000123313 -0.000197497 3 17 0.000070617 -0.000043850 0.000225103 4 17 0.000295905 0.000195152 -0.000154916 5 6 -0.000162186 -0.000231073 0.000236430 6 1 0.000020999 -0.000014215 -0.000126733 7 1 -0.000026447 0.000119356 0.000036248 8 1 0.000065018 0.000074901 -0.000073447 9 6 0.000105991 -0.000151878 -0.000007078 10 8 -0.000037036 -0.000110298 0.000007407 11 8 -0.000741314 -0.000213166 -0.000250470 12 6 -0.000343904 -0.000193703 0.000058320 13 1 0.000022246 0.000004134 -0.000043676 14 1 0.000052725 0.000040260 0.000073272 15 6 0.000075786 0.000037655 -0.000017026 16 1 -0.000022067 0.000038094 0.000019099 17 1 -0.000016397 -0.000024684 -0.000036087 18 1 -0.000035152 0.000020111 -0.000005546 19 6 0.000366622 -0.000033457 0.000063394 20 1 0.000014008 0.000056781 -0.000092489 21 1 -0.000066133 -0.000071581 0.000092671 22 6 -0.000076689 -0.000027478 0.000055157 23 1 0.000016069 -0.000009470 0.000000299 24 1 -0.000028745 0.000001425 0.000025676 25 1 0.000013932 0.000058620 -0.000065122 26 6 0.000713273 0.000629765 0.000432367 27 1 -0.000003064 -0.000043109 -0.000018584 28 1 -0.000087824 -0.000181278 -0.000076403 29 6 -0.000123957 -0.000024601 -0.000056987 30 1 -0.000053776 -0.000001554 -0.000058357 31 1 -0.000023845 0.000010546 0.000024820 32 1 0.000055693 -0.000022661 -0.000025831 33 6 0.000509062 0.000047191 0.000055661 34 1 -0.000059395 0.000087938 0.000006590 35 1 -0.000071553 -0.000026339 -0.000011699 36 6 0.000152013 -0.000125923 -0.000408485 37 1 -0.000108162 0.000047419 0.000038561 38 1 -0.000046909 0.000035854 0.000088401 39 1 0.000003717 0.000019663 0.000184608 40 1 -0.000049695 0.000086236 -0.000024473 41 1 0.000018032 0.000050352 0.000007699 42 1 -0.000029490 -0.000014871 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741314 RMS 0.000166165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446408 RMS 0.000087238 Search for a local minimum. Step number 27 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 DE= -4.63D-05 DEPred=-3.30D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.5227D+00 3.5123D-01 Trust test= 1.40D+00 RLast= 1.17D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00179 0.00239 0.00243 0.00282 0.00284 Eigenvalues --- 0.00305 0.00659 0.00772 0.00827 0.01259 Eigenvalues --- 0.01336 0.01438 0.01542 0.01664 0.01820 Eigenvalues --- 0.03010 0.03765 0.04395 0.04487 0.04726 Eigenvalues --- 0.04817 0.05087 0.05114 0.05310 0.05345 Eigenvalues --- 0.05368 0.05389 0.05398 0.05442 0.05452 Eigenvalues --- 0.05485 0.05518 0.05551 0.05555 0.05605 Eigenvalues --- 0.05621 0.05659 0.05822 0.06038 0.09304 Eigenvalues --- 0.09692 0.09721 0.09812 0.10460 0.11072 Eigenvalues --- 0.11105 0.11262 0.11769 0.12057 0.12894 Eigenvalues --- 0.12945 0.13062 0.13242 0.13425 0.13895 Eigenvalues --- 0.14102 0.14398 0.15137 0.15545 0.15608 Eigenvalues --- 0.15742 0.15915 0.15995 0.15997 0.16000 Eigenvalues --- 0.16004 0.16023 0.16029 0.16038 0.16084 Eigenvalues --- 0.16110 0.16163 0.16233 0.16392 0.16486 Eigenvalues --- 0.16607 0.17075 0.19153 0.22762 0.22964 Eigenvalues --- 0.24125 0.24402 0.25182 0.26861 0.28450 Eigenvalues --- 0.28562 0.28857 0.29484 0.30710 0.36076 Eigenvalues --- 0.37021 0.37159 0.37205 0.37216 0.37225 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37237 0.37239 0.37242 Eigenvalues --- 0.37261 0.37267 0.37287 0.37307 0.37328 Eigenvalues --- 0.37375 0.37380 0.37520 0.37653 0.38663 Eigenvalues --- 0.41128 0.42132 0.42757 0.52647 0.56329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.98974578D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57969 -0.68341 -0.00670 0.03005 0.08038 Iteration 1 RMS(Cart)= 0.01916377 RMS(Int)= 0.00008624 Iteration 2 RMS(Cart)= 0.00015397 RMS(Int)= 0.00001090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75515 0.00002 0.00183 0.00084 0.00266 4.75780 R2 4.74555 -0.00034 -0.00177 -0.00150 -0.00328 4.74227 R3 3.96233 0.00005 0.00003 0.00028 0.00031 3.96263 R4 3.94205 0.00004 -0.00188 0.00008 -0.00180 3.94025 R5 4.73892 0.00006 -0.00028 -0.00059 -0.00085 4.73807 R6 4.77355 -0.00016 0.00270 0.00052 0.00323 4.77677 R7 3.96435 0.00001 -0.00001 0.00004 0.00003 3.96438 R8 3.92243 0.00012 0.00553 0.00098 0.00652 3.92895 R9 2.07966 -0.00006 -0.00016 0.00001 -0.00016 2.07950 R10 2.07762 0.00008 0.00009 0.00019 0.00028 2.07789 R11 2.07612 0.00000 0.00022 -0.00008 0.00014 2.07626 R12 2.07928 -0.00005 -0.00026 -0.00004 -0.00030 2.07898 R13 2.07805 -0.00005 -0.00006 -0.00005 -0.00010 2.07795 R14 2.07564 0.00001 0.00012 0.00005 0.00017 2.07581 R15 2.73921 0.00017 0.00050 0.00024 0.00074 2.73995 R16 2.74159 0.00039 0.00057 0.00079 0.00135 2.74294 R17 2.74516 -0.00019 0.00033 -0.00029 0.00004 2.74520 R18 2.73589 0.00045 -0.00137 0.00102 -0.00035 2.73554 R19 2.07067 -0.00002 -0.00006 -0.00001 -0.00007 2.07060 R20 2.06344 -0.00005 -0.00006 0.00000 -0.00006 2.06337 R21 2.87588 -0.00008 0.00016 -0.00031 -0.00015 2.87573 R22 2.06786 -0.00003 0.00013 -0.00009 0.00004 2.06790 R23 2.06947 -0.00002 -0.00004 0.00000 -0.00004 2.06943 R24 2.06628 0.00001 0.00000 0.00001 0.00002 2.06630 R25 2.06315 0.00003 -0.00011 0.00008 -0.00003 2.06312 R26 2.06964 0.00010 0.00013 0.00004 0.00018 2.06982 R27 2.87445 -0.00002 -0.00007 -0.00008 -0.00015 2.87430 R28 2.06619 0.00001 0.00002 -0.00002 -0.00001 2.06618 R29 2.06935 0.00002 0.00008 0.00002 0.00010 2.06945 R30 2.06795 -0.00001 -0.00012 0.00011 -0.00001 2.06794 R31 2.06459 0.00002 0.00020 -0.00007 0.00012 2.06472 R32 2.07099 -0.00020 -0.00022 -0.00014 -0.00036 2.07064 R33 2.87480 0.00000 0.00072 -0.00025 0.00047 2.87527 R34 2.06807 0.00004 0.00004 0.00007 0.00011 2.06818 R35 2.06556 -0.00001 0.00006 -0.00005 0.00001 2.06557 R36 2.07021 0.00001 0.00004 -0.00001 0.00003 2.07024 R37 2.06999 -0.00007 -0.00013 -0.00006 -0.00020 2.06980 R38 2.06702 -0.00001 0.00009 -0.00003 0.00007 2.06709 R39 2.87514 -0.00004 0.00013 -0.00010 0.00003 2.87518 R40 2.06831 0.00008 -0.00021 0.00020 -0.00001 2.06830 R41 2.06961 -0.00004 -0.00001 -0.00008 -0.00010 2.06951 R42 2.06608 -0.00012 0.00016 -0.00018 -0.00002 2.06605 A1 1.51422 -0.00005 -0.00016 -0.00079 -0.00095 1.51327 A2 2.16410 0.00002 0.00015 -0.00016 -0.00001 2.16409 A3 1.76521 0.00005 -0.00187 0.00046 -0.00140 1.76381 A4 2.23999 0.00008 -0.00199 -0.00063 -0.00259 2.23741 A5 1.71852 -0.00001 -0.00052 0.00148 0.00095 1.71946 A6 1.95820 -0.00008 0.00349 -0.00002 0.00346 1.96166 A7 1.51187 -0.00010 -0.00063 -0.00091 -0.00155 1.51033 A8 2.21584 0.00020 0.00605 0.00274 0.00876 2.22460 A9 1.74420 -0.00007 0.00002 -0.00142 -0.00139 1.74281 A10 2.18763 -0.00006 0.00227 -0.00102 0.00119 2.18881 A11 1.77991 0.00014 -0.00267 0.00249 -0.00017 1.77974 A12 1.93208 -0.00010 -0.00550 -0.00162 -0.00709 1.92499 A13 1.59593 -0.00001 -0.00109 0.00026 -0.00079 1.59514 A14 1.59054 0.00012 -0.00096 0.00052 -0.00039 1.59015 A15 1.98076 0.00017 0.00086 -0.00081 0.00004 1.98080 A16 1.98043 -0.00009 -0.00024 -0.00053 -0.00076 1.97967 A17 1.94832 0.00002 -0.00033 0.00161 0.00128 1.94960 A18 1.85687 -0.00006 0.00034 -0.00045 -0.00010 1.85676 A19 1.84041 -0.00005 -0.00014 0.00019 0.00005 1.84046 A20 1.84595 0.00000 -0.00058 0.00001 -0.00055 1.84540 A21 1.98424 -0.00007 0.00148 0.00012 0.00160 1.98584 A22 1.96013 0.00000 -0.00008 0.00008 0.00000 1.96014 A23 1.96359 0.00000 -0.00202 -0.00032 -0.00234 1.96125 A24 1.85021 0.00005 0.00062 0.00016 0.00078 1.85099 A25 1.84496 0.00002 0.00022 -0.00007 0.00015 1.84511 A26 1.85019 0.00000 -0.00017 0.00004 -0.00013 1.85005 A27 2.21112 -0.00025 0.00035 -0.00086 -0.00049 2.21063 A28 2.04593 0.00006 0.00047 0.00043 0.00092 2.04685 A29 2.01585 0.00019 -0.00079 0.00099 0.00021 2.01606 A30 2.07600 0.00009 0.00069 -0.00001 0.00071 2.07671 A31 2.19060 0.00013 0.00071 0.00063 0.00136 2.19197 A32 2.01547 -0.00023 -0.00167 -0.00061 -0.00224 2.01323 A33 1.89101 -0.00002 -0.00054 -0.00013 -0.00067 1.89034 A34 1.83705 0.00005 -0.00023 0.00070 0.00047 1.83752 A35 1.95520 -0.00007 -0.00025 -0.00019 -0.00044 1.95477 A36 1.89302 -0.00003 0.00056 -0.00041 0.00015 1.89317 A37 1.94913 0.00005 0.00062 -0.00022 0.00041 1.94954 A38 1.93392 0.00002 -0.00020 0.00027 0.00008 1.93400 A39 1.95478 -0.00003 0.00001 0.00012 0.00014 1.95492 A40 1.91119 0.00004 0.00018 -0.00002 0.00017 1.91136 A41 1.93281 -0.00004 -0.00035 -0.00012 -0.00047 1.93234 A42 1.88233 0.00000 0.00005 0.00000 0.00005 1.88238 A43 1.89282 0.00005 0.00000 0.00015 0.00016 1.89297 A44 1.88804 -0.00001 0.00010 -0.00014 -0.00003 1.88801 A45 1.83896 -0.00004 -0.00056 0.00084 0.00028 1.83923 A46 1.89051 -0.00014 -0.00059 -0.00029 -0.00088 1.88963 A47 1.95005 0.00026 0.00158 -0.00033 0.00125 1.95130 A48 1.89026 0.00004 0.00031 -0.00012 0.00020 1.89046 A49 1.93717 -0.00014 -0.00115 0.00019 -0.00096 1.93621 A50 1.95225 0.00001 0.00032 -0.00023 0.00010 1.95235 A51 1.93058 -0.00003 -0.00028 0.00005 -0.00023 1.93034 A52 1.91276 -0.00006 -0.00111 0.00000 -0.00112 1.91164 A53 1.95317 0.00014 0.00176 -0.00018 0.00158 1.95475 A54 1.88878 0.00003 -0.00026 0.00010 -0.00017 1.88861 A55 1.89416 -0.00005 0.00042 -0.00015 0.00027 1.89443 A56 1.88266 -0.00003 -0.00058 0.00020 -0.00039 1.88228 A57 1.83897 0.00010 0.00085 0.00005 0.00090 1.83987 A58 1.89296 0.00008 0.00089 -0.00054 0.00035 1.89330 A59 1.95135 -0.00032 -0.00094 -0.00049 -0.00143 1.94993 A60 1.87661 -0.00001 -0.00019 0.00038 0.00019 1.87680 A61 1.94765 0.00009 -0.00124 0.00098 -0.00025 1.94740 A62 1.95109 0.00008 0.00070 -0.00036 0.00034 1.95143 A63 1.95056 -0.00004 0.00040 -0.00029 0.00011 1.95067 A64 1.92661 0.00005 -0.00040 -0.00003 -0.00043 1.92617 A65 1.91345 -0.00005 0.00017 0.00007 0.00024 1.91369 A66 1.89600 -0.00002 -0.00069 -0.00008 -0.00077 1.89523 A67 1.87795 0.00007 -0.00008 0.00037 0.00029 1.87824 A68 1.89792 -0.00001 0.00062 -0.00003 0.00059 1.89852 A69 1.89534 0.00000 0.00001 -0.00021 -0.00020 1.89514 A70 1.84057 -0.00002 0.00028 -0.00014 0.00013 1.84070 A71 1.95069 -0.00004 -0.00056 0.00046 -0.00010 1.95059 A72 1.87476 0.00002 -0.00035 0.00029 -0.00006 1.87470 A73 1.95574 0.00000 -0.00005 -0.00032 -0.00037 1.95537 A74 1.94143 0.00003 0.00068 -0.00007 0.00062 1.94205 A75 1.95066 -0.00006 -0.00057 -0.00032 -0.00089 1.94977 A76 1.91107 0.00009 0.00023 0.00005 0.00029 1.91135 A77 1.92761 0.00013 -0.00035 0.00113 0.00078 1.92839 A78 1.88050 -0.00003 0.00128 -0.00062 0.00066 1.88117 A79 1.89831 -0.00011 0.00013 -0.00082 -0.00070 1.89761 A80 1.89428 -0.00004 -0.00070 0.00056 -0.00014 1.89414 D1 -0.26544 -0.00007 -0.00512 -0.00176 -0.00690 -0.27234 D2 2.09662 0.00001 -0.00783 -0.00342 -0.01125 2.08537 D3 -1.97579 -0.00004 -0.00461 -0.00311 -0.00773 -1.98351 D4 0.26344 0.00008 0.00495 0.00169 0.00661 0.27005 D5 -2.04049 0.00005 0.00612 0.00312 0.00923 -2.03126 D6 2.02255 0.00012 0.00306 0.00200 0.00503 2.02758 D7 1.36530 -0.00004 -0.00511 -0.00572 -0.01083 1.35448 D8 -2.81709 -0.00003 -0.00328 -0.00536 -0.00863 -2.82572 D9 -0.73118 -0.00002 -0.00497 -0.00548 -0.01044 -0.74162 D10 -2.88432 -0.00002 -0.00742 -0.00800 -0.01543 -2.89975 D11 -0.78353 0.00000 -0.00559 -0.00764 -0.01324 -0.79676 D12 1.30238 0.00001 -0.00729 -0.00776 -0.01505 1.28733 D13 -0.76034 -0.00006 -0.00608 -0.00626 -0.01234 -0.77268 D14 1.34045 -0.00004 -0.00424 -0.00590 -0.01014 1.33031 D15 -2.85682 -0.00004 -0.00594 -0.00601 -0.01195 -2.86877 D16 1.92819 -0.00005 -0.00162 -0.00297 -0.00459 1.92360 D17 -1.37469 -0.00002 -0.00102 0.00150 0.00048 -1.37421 D18 0.38636 0.00000 -0.00107 -0.00251 -0.00359 0.38277 D19 -2.91652 0.00002 -0.00047 0.00197 0.00148 -2.91503 D20 -2.01469 -0.00003 -0.00052 -0.00284 -0.00335 -2.01804 D21 0.96562 -0.00001 0.00008 0.00164 0.00172 0.96734 D22 0.26388 0.00006 0.00486 0.00164 0.00649 0.27037 D23 -2.05574 0.00011 -0.00141 0.00225 0.00084 -2.05489 D24 2.03684 0.00018 0.00204 0.00405 0.00609 2.04293 D25 -0.26440 -0.00008 -0.00507 -0.00178 -0.00685 -0.27125 D26 2.07692 0.00007 0.00395 0.00051 0.00444 2.08136 D27 -2.00010 0.00002 -0.00502 -0.00008 -0.00512 -2.00522 D28 -3.03302 -0.00001 -0.00637 -0.01036 -0.01669 -3.04972 D29 -0.91054 -0.00003 -0.00542 -0.01200 -0.01739 -0.92793 D30 1.17329 -0.00008 -0.00654 -0.01119 -0.01771 1.15558 D31 1.22018 -0.00001 -0.01495 -0.01078 -0.02575 1.19444 D32 -2.94052 -0.00003 -0.01400 -0.01242 -0.02644 -2.96696 D33 -0.85669 -0.00007 -0.01512 -0.01161 -0.02676 -0.88346 D34 -0.92107 -0.00005 -0.00700 -0.01188 -0.01889 -0.93996 D35 1.20141 -0.00007 -0.00606 -0.01353 -0.01958 1.18183 D36 -2.99795 -0.00012 -0.00717 -0.01272 -0.01990 -3.01785 D37 2.28445 0.00014 0.00880 0.00934 0.01813 2.30258 D38 -0.80401 0.00021 0.01278 0.00928 0.02206 -0.78195 D39 -2.45189 0.00004 0.00769 0.00853 0.01621 -2.43568 D40 0.74284 0.00012 0.01167 0.00846 0.02014 0.76298 D41 -0.08827 0.00000 0.00477 0.00799 0.01276 -0.07551 D42 3.10646 0.00007 0.00875 0.00793 0.01669 3.12315 D43 -2.61404 -0.00001 0.00251 0.00427 0.00678 -2.60726 D44 -0.59180 -0.00003 0.00278 0.00410 0.00688 -0.58493 D45 1.51125 -0.00001 0.00226 0.00476 0.00702 1.51828 D46 0.68643 -0.00002 0.00182 -0.00009 0.00173 0.68815 D47 2.70866 -0.00004 0.00209 -0.00027 0.00183 2.71049 D48 -1.47146 -0.00002 0.00157 0.00040 0.00197 -1.46949 D49 -2.34633 -0.00005 -0.00450 -0.00237 -0.00687 -2.35320 D50 -0.34135 -0.00003 -0.00475 -0.00220 -0.00696 -0.34831 D51 1.77052 -0.00002 -0.00406 -0.00212 -0.00618 1.76434 D52 0.65210 -0.00006 -0.00389 0.00144 -0.00244 0.64966 D53 2.65708 -0.00005 -0.00414 0.00160 -0.00253 2.65455 D54 -1.51423 -0.00004 -0.00345 0.00169 -0.00176 -1.51599 D55 0.50641 -0.00001 0.00032 0.00241 0.00272 0.50913 D56 2.52620 -0.00004 0.00013 0.00256 0.00268 2.52887 D57 -1.59893 0.00004 0.00118 0.00185 0.00302 -1.59591 D58 -2.68309 -0.00007 -0.00323 0.00250 -0.00072 -2.68381 D59 -0.66331 -0.00010 -0.00342 0.00265 -0.00076 -0.66407 D60 1.49476 -0.00001 -0.00236 0.00194 -0.00042 1.49434 D61 0.43221 -0.00007 -0.00517 0.00241 -0.00277 0.42944 D62 2.43742 -0.00001 -0.00456 0.00262 -0.00195 2.43548 D63 -1.68659 -0.00006 -0.00368 0.00145 -0.00222 -1.68881 D64 -2.65788 -0.00001 -0.00138 0.00233 0.00096 -2.65692 D65 -0.65266 0.00006 -0.00076 0.00254 0.00178 -0.65088 D66 1.50651 0.00000 0.00012 0.00138 0.00150 1.50801 D67 1.05814 -0.00002 -0.00022 0.00023 0.00001 1.05815 D68 -3.13778 -0.00001 -0.00002 0.00030 0.00028 -3.13750 D69 -1.05718 -0.00003 0.00001 0.00005 0.00005 -1.05713 D70 -1.06677 0.00002 0.00021 0.00069 0.00090 -1.06587 D71 1.02050 0.00003 0.00040 0.00076 0.00116 1.02166 D72 3.10110 0.00001 0.00043 0.00051 0.00094 3.10203 D73 3.10394 0.00002 -0.00079 0.00117 0.00037 3.10432 D74 -1.09197 0.00003 -0.00060 0.00123 0.00064 -1.09134 D75 0.98862 0.00001 -0.00057 0.00098 0.00041 0.98904 D76 1.05225 0.00002 -0.00438 0.00377 -0.00062 1.05164 D77 3.13337 0.00000 -0.00559 0.00392 -0.00167 3.13170 D78 -1.06211 0.00001 -0.00593 0.00405 -0.00188 -1.06399 D79 -0.99476 -0.00001 -0.00395 0.00281 -0.00114 -0.99590 D80 1.08635 -0.00003 -0.00515 0.00296 -0.00219 1.08416 D81 -3.10913 -0.00002 -0.00550 0.00309 -0.00241 -3.11153 D82 -3.10813 0.00003 -0.00377 0.00299 -0.00078 -3.10892 D83 -1.02701 0.00001 -0.00497 0.00314 -0.00183 -1.02885 D84 1.06069 0.00002 -0.00532 0.00327 -0.00205 1.05864 D85 -1.08213 0.00003 0.00206 -0.00040 0.00166 -1.08047 D86 1.03006 0.00001 0.00118 -0.00072 0.00046 1.03052 D87 3.12044 0.00000 0.00180 -0.00072 0.00108 3.12152 D88 -3.13686 0.00006 0.00243 -0.00079 0.00164 -3.13522 D89 -1.02467 0.00004 0.00154 -0.00111 0.00044 -1.02423 D90 1.06571 0.00003 0.00217 -0.00112 0.00105 1.06677 D91 1.04393 -0.00004 0.00304 -0.00171 0.00133 1.04527 D92 -3.12706 -0.00006 0.00216 -0.00202 0.00013 -3.12693 D93 -1.03668 -0.00007 0.00278 -0.00203 0.00075 -1.03593 D94 1.10148 -0.00004 0.00010 -0.00003 0.00007 1.10155 D95 -3.09941 -0.00005 0.00149 -0.00097 0.00053 -3.09888 D96 -1.01440 0.00005 0.00056 0.00045 0.00101 -1.01338 D97 -1.03057 -0.00001 0.00054 0.00014 0.00067 -1.02990 D98 1.05172 -0.00003 0.00192 -0.00079 0.00113 1.05285 D99 3.13673 0.00007 0.00100 0.00062 0.00162 3.13835 D100 -3.12948 -0.00007 0.00053 0.00004 0.00057 -3.12891 D101 -1.04719 -0.00008 0.00192 -0.00089 0.00103 -1.04616 D102 1.03782 0.00002 0.00099 0.00052 0.00152 1.03934 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.089378 0.001800 NO RMS Displacement 0.019159 0.001200 NO Predicted change in Energy=-1.519709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.264690 -2.435762 0.196271 2 12 0 -3.011029 -0.174226 -0.328879 3 17 0 -0.511765 -0.015128 -0.450570 4 17 0 -2.658628 -2.330853 0.941687 5 6 0 -4.384917 0.106767 -1.889162 6 1 0 -5.434648 0.072230 -1.560826 7 1 0 -4.256571 1.062309 -2.417869 8 1 0 -4.292647 -0.673445 -2.657224 9 6 0 0.655536 -3.883499 -1.009708 10 8 0 0.647947 -2.259846 2.062753 11 8 0 -3.379196 1.176606 1.208135 12 6 0 0.051418 -2.559776 3.349788 13 1 0 0.500672 -1.899199 4.099719 14 1 0 -1.003587 -2.298219 3.245976 15 6 0 0.210574 -4.026201 3.724028 16 1 0 1.262438 -4.319077 3.796590 17 1 0 -0.256466 -4.207983 4.697712 18 1 0 -0.277644 -4.668834 2.986279 19 6 0 -4.412063 2.182319 1.029115 20 1 0 -5.141087 1.731504 0.352934 21 1 0 -4.897987 2.351315 1.996070 22 6 0 -3.851665 3.469680 0.444187 23 1 0 -3.401222 3.283436 -0.534527 24 1 0 -4.660987 4.196154 0.315765 25 1 0 -3.096209 3.920760 1.094815 26 6 0 -2.642975 1.258864 2.451805 27 1 0 -1.659781 0.833991 2.235959 28 1 0 -2.498310 2.316158 2.700467 29 6 0 -3.344370 0.505496 3.572310 30 1 0 -4.332370 0.924628 3.786724 31 1 0 -3.463073 -0.547987 3.306139 32 1 0 -2.749568 0.572527 4.489859 33 6 0 2.072935 -1.984432 2.083124 34 1 0 2.545291 -2.643248 2.819671 35 1 0 2.441167 -2.279497 1.096279 36 6 0 2.359810 -0.516718 2.363143 37 1 0 2.005581 -0.216830 3.354363 38 1 0 3.440291 -0.341827 2.327039 39 1 0 1.880051 0.116978 1.612420 40 1 0 1.754701 -3.839150 -0.995567 41 1 0 0.388634 -4.907276 -0.710097 42 1 0 0.367613 -3.792307 -2.065843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.596208 0.000000 3 Cl 2.517721 2.507277 0.000000 4 Cl 2.509500 2.527759 3.451084 0.000000 5 C 5.271600 2.097859 4.133486 4.115309 0.000000 6 H 6.008818 2.729902 5.047284 4.443384 1.100424 7 H 5.916532 2.728420 4.365170 5.035234 1.099574 8 H 5.241435 2.704248 4.426937 4.285927 1.098710 9 C 2.096936 5.259841 4.079157 4.147569 6.488592 10 O 2.085092 4.843327 3.563774 3.492173 6.822625 11 O 4.875779 2.079111 3.520466 3.590609 3.427722 12 C 3.171746 5.348086 4.608159 3.632590 7.364654 13 H 4.013799 5.909319 5.027910 4.487835 7.984959 14 H 3.140953 4.617440 4.372509 2.837248 6.602044 15 C 3.898774 6.453099 5.834188 4.341423 8.349124 16 H 4.340656 7.243052 6.301598 5.241972 9.154698 17 H 4.837748 7.008953 6.644548 4.837533 8.890899 18 H 3.573643 6.217972 5.789968 3.913515 7.965299 19 C 6.262668 3.059468 4.714930 4.842613 3.581200 20 H 6.416377 2.938336 5.012679 4.797079 2.870288 21 H 6.900930 3.917187 5.552030 5.296145 4.516223 22 C 6.913907 3.818684 4.909115 5.942813 4.127718 23 H 6.563622 3.485680 4.385947 5.852426 3.590810 24 H 7.957639 4.715734 5.961392 6.855876 4.654138 25 H 7.016428 4.336250 4.955681 6.268778 5.011130 26 C 4.939022 3.149827 3.819540 3.894454 4.817228 27 H 4.098524 3.069326 3.042429 3.562173 4.997184 28 H 5.817285 3.954975 4.394347 4.971290 5.431886 29 C 5.434435 3.973967 4.947551 3.928778 5.573994 30 H 6.381975 4.460001 5.782285 4.636142 5.734749 31 H 4.844030 3.682037 4.806976 3.068611 5.316921 32 H 5.801666 4.883261 5.455358 4.585566 6.601758 33 C 3.037829 5.911116 4.120490 4.879608 7.864860 34 H 3.849840 6.847052 5.191058 5.541226 8.818360 35 H 2.855888 6.015787 4.029879 5.102397 7.823206 36 C 3.907181 6.017490 4.051483 5.522349 7.997635 37 H 4.477872 6.223702 4.566753 5.660826 8.272711 38 H 4.759372 6.978647 4.841549 6.562944 8.900083 39 H 3.622413 5.270304 3.161355 5.200132 7.177117 40 H 2.732748 6.048828 4.478508 5.050286 7.352801 41 H 2.712326 5.839932 4.981083 4.318814 7.022651 42 H 2.712412 5.246216 4.201131 4.509903 6.149841 6 7 8 9 10 6 H 0.000000 7 H 1.761433 0.000000 8 H 1.749939 1.752550 0.000000 9 C 7.282984 7.111450 6.123991 0.000000 10 O 7.454319 7.427448 7.014579 3.475100 0.000000 11 O 3.621004 3.732393 4.381561 6.841238 5.362598 12 C 7.819112 8.058793 7.649401 4.595912 1.449919 13 H 8.435420 8.595396 8.374643 5.483400 2.073882 14 H 6.954040 7.345352 6.950221 4.834940 2.032007 15 C 8.751877 9.141730 8.499432 4.756744 2.463968 16 H 9.635167 9.901428 9.262900 4.864007 2.761199 17 H 9.181671 9.716394 9.103779 5.788927 3.399442 18 H 8.351560 8.825117 7.995781 4.177977 2.740957 19 C 3.493701 3.627713 4.664626 8.162812 6.812117 20 H 2.549871 2.984550 3.945209 8.184490 7.236523 21 H 4.258373 4.642824 5.582899 8.874076 7.212811 22 C 4.250715 3.761749 5.194103 8.746309 7.462824 23 H 3.936998 3.035129 4.577924 8.249123 7.339592 24 H 4.596400 4.178193 5.717283 9.762329 8.539127 25 H 5.227993 4.675055 6.051114 8.911288 7.290782 26 C 5.030184 5.133815 5.705910 7.021833 4.833513 27 H 5.407909 5.334189 5.757394 6.176549 3.863604 28 H 5.640559 5.555267 6.392356 7.883393 5.589761 29 C 5.559323 6.084768 6.410634 7.500494 5.085714 30 H 5.526110 6.206584 6.639268 8.426331 6.157639 31 H 5.287638 5.998913 6.022094 6.834845 4.623522 32 H 6.638579 7.087147 7.417164 7.854689 5.045423 33 C 8.594884 8.342914 8.044266 3.896291 1.451502 34 H 9.499579 9.350310 8.979638 4.446745 2.078422 35 H 8.638247 8.269015 7.874798 3.193193 2.037179 36 C 8.746312 8.314319 8.335696 5.061214 2.461545 37 H 8.921864 8.612167 8.718679 5.857662 2.772245 38 H 9.698015 9.150270 9.206041 5.606441 3.397916 39 H 7.973476 7.402366 7.546975 4.937490 2.714807 40 H 8.203972 7.885597 7.025184 1.100151 3.615581 41 H 7.709076 7.754377 6.605379 1.099602 3.842502 42 H 6.989702 6.713740 5.638711 1.098470 4.412746 11 12 13 14 15 11 O 0.000000 12 C 5.506027 0.000000 13 H 5.733690 1.095713 0.000000 14 H 4.676614 1.091891 1.775074 0.000000 15 C 6.803335 1.521771 2.179321 2.165328 0.000000 16 H 7.645089 2.182050 2.554993 3.085760 1.094285 17 H 7.135992 2.151343 2.502267 2.512554 1.095094 18 H 6.852050 2.165305 3.084867 2.492841 1.093439 19 C 1.452695 6.913440 7.086773 6.050405 8.196161 20 H 2.035569 7.372810 7.684389 6.459664 8.553111 21 H 2.075455 7.102674 7.185939 6.192478 8.352003 22 C 2.462729 7.747963 7.818607 7.016426 9.134954 23 H 2.734244 7.819959 7.972497 7.155118 9.198432 24 H 3.399557 8.778078 8.838232 8.008719 10.146698 25 H 2.761033 7.549159 7.472544 6.905233 9.000098 26 C 1.447586 4.759006 4.750946 3.996390 6.139479 27 H 2.032288 3.960616 3.951137 3.355810 5.416092 28 H 2.074029 5.540529 5.359200 4.881009 6.972177 29 C 2.457830 4.580043 4.565640 3.666957 5.761678 30 H 2.760645 5.616902 5.606270 4.664756 6.719597 31 H 2.717145 4.049796 4.262255 3.019272 5.076247 32 H 3.395741 4.353919 4.101914 3.582859 5.522431 33 C 6.362664 2.453974 2.558501 3.303888 3.213996 34 H 7.231035 2.550960 2.524401 3.591005 2.860302 35 H 6.770065 3.296629 3.595942 4.060527 3.864141 36 C 6.094060 3.236700 2.895400 3.907119 4.334477 37 H 5.961861 3.050930 2.377114 3.660467 4.227293 38 H 7.075520 4.177292 3.769504 4.941656 5.094826 39 H 5.380143 3.677956 3.486303 4.100860 4.940848 40 H 7.508062 4.839430 5.594456 5.288980 4.969295 41 H 7.408763 4.701823 5.674100 4.939228 4.524319 42 H 7.031899 5.563108 6.451025 5.685764 5.796721 16 17 18 19 20 16 H 0.000000 17 H 1.769585 0.000000 18 H 1.775046 1.772522 0.000000 19 C 9.062397 8.459524 8.237852 0.000000 20 H 9.459039 8.832560 8.458836 1.091756 0.000000 21 H 9.256719 8.477440 8.462304 1.095301 1.772897 22 C 9.902394 9.484959 9.245068 1.521015 2.166147 23 H 9.914964 9.663704 9.240748 2.163154 2.494636 24 H 10.941310 10.451353 10.243698 2.150898 2.511251 25 H 9.705272 9.333888 9.235966 2.181276 3.086220 26 C 6.940758 6.373848 6.404534 2.450814 3.296849 27 H 6.126096 5.783687 5.723144 3.293861 4.058424 28 H 7.705262 7.181871 7.335064 2.544363 3.582876 29 C 6.674541 5.746179 6.043338 3.227932 3.885315 30 H 7.668013 6.617144 6.954735 3.031921 3.618838 31 H 6.065651 5.061065 5.218299 3.679673 4.090627 32 H 6.364323 5.395558 5.986905 4.163180 4.916985 33 C 3.007231 4.148054 3.680615 7.779971 8.297219 34 H 2.325616 3.718236 3.478466 8.654303 9.181702 35 H 3.583429 4.895569 4.083255 8.177964 8.609952 36 C 4.209149 5.091223 4.958279 7.410985 8.084484 37 H 4.192405 4.780245 5.016866 7.235251 7.992462 38 H 4.766670 5.850920 5.742876 8.349574 9.046317 39 H 4.983035 5.726170 5.426522 6.648051 7.313643 40 H 4.841221 6.049318 4.546856 8.853610 8.966746 41 H 4.628146 5.490861 3.763506 8.736928 8.705243 42 H 5.953682 6.804994 5.168036 8.253498 8.167542 21 22 23 24 25 21 H 0.000000 22 C 2.180337 0.000000 23 H 3.084328 1.093374 0.000000 24 H 2.506597 1.095106 1.772867 0.000000 25 H 2.553786 1.094305 1.775942 1.769545 0.000000 26 C 2.546807 3.221672 3.686734 4.154842 3.022008 27 H 3.584104 3.868031 4.087541 4.898829 3.590776 28 H 2.501172 2.872801 3.495148 3.728050 2.347413 29 C 2.881893 4.339227 4.958457 5.095049 4.226534 30 H 2.358347 4.228584 5.010411 4.781049 4.213226 31 H 3.490159 4.948073 5.425343 5.734476 4.999424 32 H 3.741493 5.096624 5.746141 5.848697 4.780914 33 C 8.209753 8.217928 8.035479 9.309613 7.909999 34 H 9.001465 9.161434 9.040865 10.245848 8.825409 35 H 8.724520 8.548568 8.230387 9.642814 8.312986 36 C 7.812552 7.626020 7.485128 8.700259 7.146188 37 H 7.489966 7.507784 7.523886 8.552815 6.946472 38 H 8.768663 8.440696 8.254538 9.501011 7.900244 39 H 7.147115 6.742252 6.521325 7.817043 6.284889 40 H 9.567132 9.323263 8.804961 10.365652 9.387078 41 H 9.378638 9.459699 9.026716 10.460569 9.661059 42 H 9.053717 8.765787 8.161813 9.735214 9.026584 26 27 28 29 30 26 C 0.000000 27 H 1.092601 0.000000 28 H 1.095733 1.765139 0.000000 29 C 1.521529 2.175221 2.180465 0.000000 30 H 2.178940 3.091250 2.545601 1.094435 0.000000 31 H 2.160361 2.511377 3.082359 1.093053 1.776299 32 H 2.153157 2.517155 2.511036 1.095526 1.767381 33 C 5.735390 4.679747 6.306542 6.145292 7.238288 34 H 6.502300 5.487672 7.074449 6.720801 7.808147 35 H 6.340816 5.273562 6.934833 6.881814 7.961516 36 C 5.309275 4.242369 5.633853 5.919854 6.992091 37 H 4.959976 3.973655 5.208517 5.402892 6.454417 38 H 6.291574 5.234652 6.517002 6.949841 8.009298 39 H 4.739856 3.665149 5.018993 5.593452 6.631295 40 H 7.563972 6.628702 8.344854 8.108143 9.089353 41 H 7.563700 6.770332 8.493786 7.846811 8.747594 42 H 7.415330 6.634641 8.261028 8.002419 8.865206 31 32 33 34 35 31 H 0.000000 32 H 1.779280 0.000000 33 C 5.848634 5.965480 0.000000 34 H 6.381788 6.416095 1.095290 0.000000 35 H 6.537711 6.825992 1.093856 1.764436 0.000000 36 C 5.898829 5.640489 1.521477 2.182877 2.172316 37 H 5.478885 4.952159 2.178302 2.542574 3.089219 38 H 6.975499 6.620286 2.151118 2.517984 2.503514 39 H 5.644453 5.469969 2.162104 3.085263 2.514826 40 H 7.520744 8.357107 3.608267 4.075690 2.698068 41 H 7.068889 8.180226 4.379723 4.715533 3.792243 42 H 7.352412 8.470291 4.836369 5.470911 4.072744 36 37 38 39 40 36 C 0.000000 37 H 1.094499 0.000000 38 H 1.095140 1.769014 0.000000 39 H 1.093309 1.778075 1.776382 0.000000 40 H 4.762945 5.666219 5.110009 4.740070 0.000000 41 H 5.710284 6.413629 6.275359 5.732499 1.757420 42 H 5.857837 6.696687 6.375310 5.576702 1.752626 41 42 41 H 0.000000 42 H 1.755462 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.744060 -1.321713 0.019983 2 12 0 -1.840803 -1.157496 0.253426 3 17 0 -0.161130 -1.064372 -1.605731 4 17 0 0.097265 -0.732777 1.819653 5 6 0 -3.345953 -2.589951 0.542577 6 1 0 -4.014811 -2.359413 1.385437 7 1 0 -3.991521 -2.729311 -0.336561 8 1 0 -2.926533 -3.580950 0.764322 9 6 0 3.110413 -2.911942 -0.017331 10 8 0 2.678764 0.533194 -0.162379 11 8 0 -2.674633 0.738710 0.075008 12 6 0 2.712603 1.587105 0.832805 13 1 0 2.760150 2.550302 0.312635 14 1 0 1.755088 1.522070 1.353537 15 6 0 3.869956 1.415377 1.805858 16 1 0 4.839263 1.439833 1.298605 17 1 0 3.854490 2.228049 2.539721 18 1 0 3.784941 0.467674 2.344596 19 6 0 -4.121013 0.873701 0.065726 20 1 0 -4.493639 0.038206 0.661569 21 1 0 -4.382154 1.805645 0.578533 22 6 0 -4.683610 0.827578 -1.346663 23 1 0 -4.439275 -0.123651 -1.827217 24 1 0 -5.773996 0.922150 -1.309651 25 1 0 -4.297350 1.640963 -1.968526 26 6 0 -1.936077 1.969680 -0.111414 27 1 0 -0.989910 1.673982 -0.570878 28 1 0 -2.474485 2.591476 -0.835374 29 6 0 -1.714840 2.698638 1.205675 30 1 0 -2.661012 2.990644 1.671808 31 1 0 -1.163793 2.063469 1.904012 32 1 0 -1.136733 3.612183 1.028461 33 6 0 3.533763 0.736510 -1.317584 34 1 0 4.462597 1.212227 -0.984990 35 1 0 3.788411 -0.266477 -1.672116 36 6 0 2.835064 1.544155 -2.401292 37 1 0 2.588299 2.553790 -2.058257 38 1 0 3.494911 1.638089 -3.270263 39 1 0 1.914425 1.045734 -2.716447 40 1 0 3.880090 -2.817271 -0.797694 41 1 0 3.652702 -3.018680 0.933275 42 1 0 2.621574 -3.879043 -0.197298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4393479 0.2041153 0.1857733 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 948.3664536033 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8500 LenP2D= 23001. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.48D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000498 -0.000207 0.000136 Ang= -0.06 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003752758 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8500 LenP2D= 23001. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000361272 0.000009689 0.000040187 2 12 -0.000087853 0.000109125 0.000342761 3 17 0.000055292 -0.000040907 0.000034210 4 17 0.000129077 0.000236909 -0.000235132 5 6 0.000007524 -0.000295404 -0.000012505 6 1 0.000029263 -0.000029730 -0.000054093 7 1 -0.000039965 0.000083063 0.000050225 8 1 0.000038414 0.000104644 -0.000041920 9 6 -0.000007423 -0.000034927 -0.000048568 10 8 0.000186163 -0.000101903 0.000094787 11 8 -0.000588695 -0.000064623 -0.000515908 12 6 -0.000103905 -0.000136216 -0.000039892 13 1 -0.000005064 -0.000004871 0.000016627 14 1 0.000069744 0.000080000 0.000011821 15 6 0.000054377 0.000022165 -0.000032966 16 1 -0.000042901 0.000035587 0.000016666 17 1 -0.000017569 -0.000018479 -0.000021264 18 1 -0.000019378 -0.000006667 0.000005751 19 6 0.000301442 -0.000180336 0.000057412 20 1 0.000019282 0.000029489 -0.000061828 21 1 -0.000092971 -0.000032373 -0.000000603 22 6 -0.000119007 0.000025671 -0.000003830 23 1 0.000013417 -0.000004227 0.000005917 24 1 0.000006767 0.000013748 0.000006284 25 1 0.000030194 -0.000025447 -0.000006005 26 6 0.000665515 0.000247793 0.000553059 27 1 -0.000049914 -0.000027636 -0.000085034 28 1 -0.000079627 -0.000070863 -0.000048083 29 6 -0.000046597 0.000047274 -0.000045480 30 1 0.000002221 0.000022223 -0.000048009 31 1 -0.000017419 -0.000003436 0.000062770 32 1 0.000033759 -0.000053534 -0.000020934 33 6 0.000213270 0.000029756 0.000041324 34 1 -0.000061788 0.000041346 0.000032406 35 1 -0.000129486 0.000007289 -0.000020329 36 6 0.000021407 -0.000125501 -0.000385724 37 1 -0.000040290 0.000077406 0.000061072 38 1 -0.000017287 0.000015416 0.000133982 39 1 -0.000003906 -0.000035608 0.000136576 40 1 -0.000003087 0.000072991 -0.000007184 41 1 0.000041479 0.000028538 0.000023443 42 1 0.000016793 -0.000047433 0.000008010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665515 RMS 0.000142422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583322 RMS 0.000071737 Search for a local minimum. Step number 28 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 DE= -2.73D-05 DEPred=-1.52D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 2.5227D+00 2.7909D-01 Trust test= 1.80D+00 RLast= 9.30D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00126 0.00238 0.00243 0.00269 0.00284 Eigenvalues --- 0.00308 0.00508 0.00749 0.00789 0.01199 Eigenvalues --- 0.01353 0.01409 0.01541 0.01680 0.01820 Eigenvalues --- 0.03011 0.03829 0.04402 0.04497 0.04733 Eigenvalues --- 0.04859 0.05101 0.05185 0.05334 0.05367 Eigenvalues --- 0.05377 0.05392 0.05396 0.05437 0.05444 Eigenvalues --- 0.05504 0.05515 0.05558 0.05577 0.05605 Eigenvalues --- 0.05626 0.05665 0.05853 0.06086 0.09255 Eigenvalues --- 0.09688 0.09721 0.09856 0.10594 0.11072 Eigenvalues --- 0.11098 0.11267 0.11586 0.12043 0.12904 Eigenvalues --- 0.12962 0.13019 0.13235 0.13340 0.13993 Eigenvalues --- 0.14185 0.14710 0.15246 0.15531 0.15727 Eigenvalues --- 0.15807 0.15940 0.15996 0.15997 0.16002 Eigenvalues --- 0.16005 0.16021 0.16034 0.16044 0.16083 Eigenvalues --- 0.16099 0.16169 0.16264 0.16400 0.16549 Eigenvalues --- 0.16969 0.17135 0.19321 0.22550 0.23002 Eigenvalues --- 0.24000 0.24411 0.25246 0.26714 0.28534 Eigenvalues --- 0.28566 0.28850 0.29524 0.30781 0.36075 Eigenvalues --- 0.37029 0.37149 0.37209 0.37216 0.37225 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37235 0.37239 0.37241 Eigenvalues --- 0.37254 0.37268 0.37279 0.37308 0.37325 Eigenvalues --- 0.37353 0.37380 0.37490 0.37680 0.38668 Eigenvalues --- 0.40547 0.41616 0.43422 0.53658 0.57274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.86588562D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16403 -1.24953 -0.18349 0.27350 -0.00452 Iteration 1 RMS(Cart)= 0.02900376 RMS(Int)= 0.00017612 Iteration 2 RMS(Cart)= 0.00033639 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75780 0.00005 0.00188 0.00123 0.00312 4.76092 R2 4.74227 -0.00020 -0.00422 -0.00091 -0.00513 4.73714 R3 3.96263 0.00002 0.00063 -0.00017 0.00047 3.96310 R4 3.94025 0.00009 -0.00113 -0.00019 -0.00132 3.93893 R5 4.73807 0.00003 -0.00017 -0.00019 -0.00036 4.73771 R6 4.77677 -0.00027 0.00161 -0.00050 0.00111 4.77788 R7 3.96438 0.00000 0.00003 -0.00009 -0.00005 3.96432 R8 3.92895 -0.00018 0.00567 -0.00081 0.00486 3.93381 R9 2.07950 -0.00004 -0.00021 -0.00001 -0.00022 2.07928 R10 2.07789 0.00004 0.00035 0.00004 0.00039 2.07829 R11 2.07626 -0.00004 0.00012 -0.00010 0.00002 2.07628 R12 2.07898 0.00000 -0.00029 0.00003 -0.00026 2.07872 R13 2.07795 -0.00003 -0.00015 0.00000 -0.00015 2.07779 R14 2.07581 -0.00002 0.00014 -0.00003 0.00011 2.07592 R15 2.73995 -0.00001 0.00080 -0.00026 0.00054 2.74048 R16 2.74294 -0.00001 0.00170 -0.00058 0.00112 2.74406 R17 2.74520 -0.00023 -0.00024 -0.00039 -0.00063 2.74457 R18 2.73554 0.00058 0.00050 0.00064 0.00113 2.73667 R19 2.07060 0.00001 -0.00007 0.00006 -0.00001 2.07059 R20 2.06337 -0.00005 -0.00013 -0.00003 -0.00017 2.06321 R21 2.87573 -0.00005 -0.00029 0.00008 -0.00022 2.87552 R22 2.06790 -0.00005 -0.00002 -0.00002 -0.00005 2.06785 R23 2.06943 -0.00001 -0.00005 0.00003 -0.00002 2.06940 R24 2.06630 0.00001 0.00003 0.00002 0.00005 2.06635 R25 2.06312 0.00001 0.00003 -0.00002 0.00000 2.06312 R26 2.06982 0.00004 0.00023 0.00009 0.00032 2.07014 R27 2.87430 -0.00002 -0.00017 0.00006 -0.00011 2.87419 R28 2.06618 0.00000 0.00001 -0.00002 -0.00001 2.06617 R29 2.06945 0.00000 0.00012 -0.00003 0.00009 2.06954 R30 2.06794 0.00000 -0.00002 0.00002 0.00000 2.06794 R31 2.06472 -0.00002 0.00006 -0.00006 0.00001 2.06472 R32 2.07064 -0.00009 -0.00058 0.00010 -0.00048 2.07015 R33 2.87527 -0.00003 0.00039 -0.00010 0.00029 2.87556 R34 2.06818 0.00000 0.00013 -0.00010 0.00003 2.06821 R35 2.06557 -0.00001 -0.00002 0.00007 0.00005 2.06562 R36 2.07024 0.00000 0.00003 -0.00003 0.00000 2.07024 R37 2.06980 -0.00003 -0.00023 -0.00002 -0.00025 2.06955 R38 2.06709 -0.00003 0.00000 -0.00002 -0.00002 2.06707 R39 2.87518 -0.00008 -0.00013 -0.00014 -0.00027 2.87490 R40 2.06830 0.00009 0.00010 0.00013 0.00023 2.06853 R41 2.06951 -0.00002 -0.00014 0.00003 -0.00011 2.06941 R42 2.06605 -0.00011 -0.00014 -0.00007 -0.00021 2.06585 A1 1.51327 -0.00002 -0.00128 -0.00022 -0.00152 1.51175 A2 2.16409 -0.00004 0.00019 -0.00062 -0.00042 2.16367 A3 1.76381 0.00015 -0.00045 0.00054 0.00010 1.76391 A4 2.23741 0.00009 -0.00142 -0.00053 -0.00194 2.23547 A5 1.71946 0.00004 0.00062 0.00072 0.00133 1.72079 A6 1.96166 -0.00015 0.00200 0.00038 0.00236 1.96402 A7 1.51033 0.00000 -0.00202 -0.00002 -0.00206 1.50827 A8 2.22460 0.00005 0.00705 0.00199 0.00906 2.23366 A9 1.74281 -0.00009 -0.00157 -0.00056 -0.00213 1.74068 A10 2.18881 -0.00013 0.00080 -0.00116 -0.00032 2.18850 A11 1.77974 0.00009 0.00064 0.00065 0.00129 1.78103 A12 1.92499 0.00008 -0.00526 -0.00080 -0.00606 1.91893 A13 1.59514 -0.00005 -0.00119 -0.00018 -0.00143 1.59372 A14 1.59015 0.00007 -0.00025 0.00035 0.00003 1.59018 A15 1.98080 0.00005 0.00102 -0.00113 -0.00011 1.98069 A16 1.97967 -0.00005 -0.00133 -0.00012 -0.00145 1.97822 A17 1.94960 0.00006 0.00113 0.00129 0.00241 1.95201 A18 1.85676 -0.00002 -0.00039 -0.00002 -0.00041 1.85635 A19 1.84046 -0.00002 0.00012 0.00011 0.00023 1.84069 A20 1.84540 -0.00001 -0.00061 -0.00010 -0.00071 1.84470 A21 1.98584 -0.00009 0.00087 0.00000 0.00086 1.98670 A22 1.96014 0.00000 0.00006 -0.00002 0.00004 1.96018 A23 1.96125 0.00008 -0.00172 0.00005 -0.00167 1.95958 A24 1.85099 0.00003 0.00082 -0.00005 0.00077 1.85176 A25 1.84511 -0.00001 0.00010 -0.00007 0.00003 1.84514 A26 1.85005 -0.00002 -0.00005 0.00008 0.00003 1.85009 A27 2.21063 -0.00019 -0.00116 -0.00020 -0.00137 2.20927 A28 2.04685 0.00008 0.00103 0.00078 0.00182 2.04866 A29 2.01606 0.00011 0.00063 -0.00031 0.00032 2.01638 A30 2.07671 -0.00003 0.00049 0.00009 0.00057 2.07728 A31 2.19197 -0.00010 0.00099 -0.00031 0.00067 2.19264 A32 2.01323 0.00012 -0.00183 0.00022 -0.00162 2.01161 A33 1.89034 0.00002 -0.00074 0.00062 -0.00012 1.89022 A34 1.83752 -0.00004 0.00059 -0.00094 -0.00034 1.83718 A35 1.95477 -0.00001 -0.00057 0.00008 -0.00049 1.95428 A36 1.89317 -0.00003 -0.00001 -0.00018 -0.00020 1.89297 A37 1.94954 0.00000 0.00041 0.00015 0.00056 1.95010 A38 1.93400 0.00005 0.00032 0.00020 0.00052 1.93452 A39 1.95492 -0.00003 0.00001 -0.00006 -0.00005 1.95487 A40 1.91136 0.00002 0.00023 -0.00003 0.00020 1.91156 A41 1.93234 0.00001 -0.00048 0.00018 -0.00030 1.93204 A42 1.88238 0.00000 0.00013 -0.00004 0.00009 1.88247 A43 1.89297 0.00002 0.00030 -0.00002 0.00028 1.89325 A44 1.88801 -0.00002 -0.00018 -0.00004 -0.00022 1.88779 A45 1.83923 -0.00001 0.00004 -0.00009 -0.00005 1.83919 A46 1.88963 -0.00001 -0.00075 0.00032 -0.00043 1.88920 A47 1.95130 0.00007 0.00180 -0.00020 0.00160 1.95291 A48 1.89046 0.00000 0.00007 -0.00019 -0.00012 1.89034 A49 1.93621 -0.00005 -0.00141 0.00010 -0.00131 1.93490 A50 1.95235 0.00000 0.00020 0.00006 0.00026 1.95261 A51 1.93034 -0.00001 -0.00020 -0.00006 -0.00026 1.93008 A52 1.91164 0.00003 -0.00125 0.00050 -0.00076 1.91089 A53 1.95475 -0.00002 0.00183 -0.00067 0.00115 1.95591 A54 1.88861 0.00000 -0.00011 0.00005 -0.00006 1.88855 A55 1.89443 -0.00001 0.00007 0.00008 0.00015 1.89458 A56 1.88228 0.00001 -0.00039 0.00014 -0.00025 1.88202 A57 1.83987 -0.00007 0.00056 -0.00055 0.00001 1.83988 A58 1.89330 -0.00001 0.00018 -0.00020 -0.00003 1.89328 A59 1.94993 -0.00001 -0.00161 -0.00032 -0.00193 1.94799 A60 1.87680 0.00003 0.00058 0.00042 0.00100 1.87780 A61 1.94740 0.00007 0.00003 0.00035 0.00038 1.94778 A62 1.95143 -0.00002 0.00035 0.00027 0.00061 1.95204 A63 1.95067 -0.00008 -0.00001 -0.00028 -0.00028 1.95039 A64 1.92617 0.00010 -0.00021 0.00031 0.00010 1.92628 A65 1.91369 -0.00001 0.00009 0.00018 0.00027 1.91396 A66 1.89523 -0.00001 -0.00071 -0.00013 -0.00084 1.89439 A67 1.87824 0.00005 0.00054 0.00006 0.00060 1.87883 A68 1.89852 -0.00005 0.00032 -0.00015 0.00017 1.89869 A69 1.89514 -0.00001 -0.00027 0.00009 -0.00018 1.89496 A70 1.84070 -0.00004 -0.00031 -0.00031 -0.00063 1.84008 A71 1.95059 -0.00004 -0.00018 0.00016 -0.00002 1.95057 A72 1.87470 0.00004 0.00029 0.00024 0.00053 1.87523 A73 1.95537 0.00002 -0.00033 -0.00021 -0.00054 1.95483 A74 1.94205 0.00003 0.00081 0.00003 0.00084 1.94289 A75 1.94977 0.00003 -0.00117 0.00037 -0.00081 1.94897 A76 1.91135 0.00007 0.00065 -0.00021 0.00043 1.91179 A77 1.92839 0.00003 0.00112 -0.00008 0.00104 1.92943 A78 1.88117 -0.00008 0.00038 -0.00042 -0.00004 1.88113 A79 1.89761 -0.00007 -0.00121 0.00006 -0.00115 1.89646 A80 1.89414 0.00002 0.00024 0.00028 0.00052 1.89467 D1 -0.27234 0.00001 -0.00881 -0.00012 -0.00893 -0.28127 D2 2.08537 0.00008 -0.01174 -0.00140 -0.01313 2.07224 D3 -1.98351 -0.00002 -0.00921 -0.00079 -0.00999 -1.99351 D4 0.27005 0.00001 0.00864 0.00014 0.00877 0.27882 D5 -2.03126 0.00004 0.01052 0.00157 0.01209 -2.01917 D6 2.02758 0.00016 0.00799 0.00064 0.00861 2.03620 D7 1.35448 -0.00002 -0.00924 -0.00628 -0.01552 1.33896 D8 -2.82572 -0.00004 -0.00748 -0.00636 -0.01384 -2.83956 D9 -0.74162 0.00000 -0.00872 -0.00623 -0.01494 -0.75656 D10 -2.89975 -0.00001 -0.01278 -0.00802 -0.02081 -2.92056 D11 -0.79676 -0.00003 -0.01102 -0.00809 -0.01913 -0.81589 D12 1.28733 0.00001 -0.01226 -0.00796 -0.02023 1.26711 D13 -0.77268 -0.00004 -0.01084 -0.00694 -0.01777 -0.79045 D14 1.33031 -0.00006 -0.00907 -0.00702 -0.01609 1.31422 D15 -2.86877 -0.00003 -0.01031 -0.00688 -0.01719 -2.88597 D16 1.92360 -0.00001 -0.00430 -0.00280 -0.00710 1.91649 D17 -1.37421 0.00000 -0.00008 -0.00066 -0.00075 -1.37496 D18 0.38277 -0.00002 -0.00303 -0.00278 -0.00581 0.37696 D19 -2.91503 0.00000 0.00119 -0.00064 0.00054 -2.91449 D20 -2.01804 -0.00005 -0.00306 -0.00292 -0.00597 -2.02401 D21 0.96734 -0.00004 0.00116 -0.00078 0.00038 0.96773 D22 0.27037 0.00000 0.00843 0.00009 0.00850 0.27887 D23 -2.05489 0.00015 0.00470 0.00048 0.00517 -2.04972 D24 2.04293 0.00009 0.00878 0.00076 0.00953 2.05246 D25 -0.27125 -0.00001 -0.00881 -0.00022 -0.00903 -0.28028 D26 2.08136 -0.00003 -0.00046 0.00177 0.00130 2.08266 D27 -2.00522 0.00008 -0.00677 0.00037 -0.00640 -2.01162 D28 -3.04972 -0.00006 -0.01457 -0.01236 -0.02694 -3.07666 D29 -0.92793 -0.00009 -0.01534 -0.01335 -0.02870 -0.95663 D30 1.15558 -0.00010 -0.01625 -0.01264 -0.02890 1.12668 D31 1.19444 0.00005 -0.02053 -0.01326 -0.03378 1.16066 D32 -2.96696 0.00001 -0.02130 -0.01425 -0.03554 -3.00250 D33 -0.88346 0.00000 -0.02221 -0.01354 -0.03574 -0.91919 D34 -0.93996 -0.00006 -0.01662 -0.01235 -0.02897 -0.96893 D35 1.18183 -0.00009 -0.01739 -0.01334 -0.03073 1.15110 D36 -3.01785 -0.00011 -0.01829 -0.01263 -0.03093 -3.04878 D37 2.30258 0.00008 0.01455 0.01032 0.02488 2.32746 D38 -0.78195 0.00013 0.02226 0.01033 0.03262 -0.74932 D39 -2.43568 0.00007 0.01224 0.01029 0.02252 -2.41315 D40 0.76298 0.00013 0.01995 0.01030 0.03027 0.79325 D41 -0.07551 0.00003 0.01027 0.00877 0.01901 -0.05650 D42 3.12315 0.00009 0.01799 0.00878 0.02676 -3.13328 D43 -2.60726 -0.00001 0.00359 0.00213 0.00572 -2.60155 D44 -0.58493 -0.00005 0.00353 0.00174 0.00526 -0.57966 D45 1.51828 -0.00002 0.00398 0.00144 0.00541 1.52369 D46 0.68815 -0.00002 -0.00060 -0.00007 -0.00066 0.68750 D47 2.71049 -0.00006 -0.00066 -0.00046 -0.00111 2.70938 D48 -1.46949 -0.00003 -0.00021 -0.00075 -0.00096 -1.47045 D49 -2.35320 -0.00003 -0.00745 -0.00173 -0.00919 -2.36239 D50 -0.34831 -0.00001 -0.00740 -0.00157 -0.00898 -0.35729 D51 1.76434 -0.00002 -0.00671 -0.00164 -0.00836 1.75598 D52 0.64966 -0.00004 -0.00388 0.00016 -0.00371 0.64595 D53 2.65455 -0.00002 -0.00383 0.00032 -0.00350 2.65105 D54 -1.51599 -0.00003 -0.00314 0.00026 -0.00288 -1.51887 D55 0.50913 -0.00002 0.00169 -0.00057 0.00111 0.51024 D56 2.52887 -0.00003 0.00145 -0.00069 0.00075 2.52963 D57 -1.59591 0.00001 0.00237 -0.00052 0.00184 -1.59407 D58 -2.68381 -0.00008 -0.00519 -0.00060 -0.00578 -2.68959 D59 -0.66407 -0.00009 -0.00543 -0.00072 -0.00614 -0.67020 D60 1.49434 -0.00005 -0.00451 -0.00055 -0.00505 1.48929 D61 0.42944 -0.00004 -0.00797 0.00022 -0.00774 0.42169 D62 2.43548 -0.00004 -0.00694 0.00034 -0.00660 2.42888 D63 -1.68881 -0.00008 -0.00745 0.00032 -0.00713 -1.69594 D64 -2.65692 0.00002 -0.00055 0.00023 -0.00032 -2.65724 D65 -0.65088 0.00002 0.00048 0.00035 0.00083 -0.65006 D66 1.50801 -0.00002 -0.00003 0.00033 0.00030 1.50831 D67 1.05815 0.00003 0.00099 0.00142 0.00240 1.06055 D68 -3.13750 0.00002 0.00130 0.00132 0.00262 -3.13488 D69 -1.05713 0.00001 0.00093 0.00136 0.00229 -1.05484 D70 -1.06587 0.00001 0.00206 0.00044 0.00250 -1.06336 D71 1.02166 0.00000 0.00238 0.00034 0.00272 1.02438 D72 3.10203 -0.00001 0.00201 0.00038 0.00239 3.10442 D73 3.10432 0.00001 0.00158 0.00043 0.00200 3.10632 D74 -1.09134 0.00000 0.00189 0.00033 0.00222 -1.08912 D75 0.98904 -0.00001 0.00152 0.00037 0.00189 0.99093 D76 1.05164 -0.00002 -0.00066 0.00103 0.00037 1.05201 D77 3.13170 0.00000 -0.00170 0.00137 -0.00034 3.13137 D78 -1.06399 0.00001 -0.00186 0.00144 -0.00042 -1.06441 D79 -0.99590 -0.00002 -0.00095 0.00121 0.00026 -0.99564 D80 1.08416 0.00000 -0.00199 0.00154 -0.00045 1.08371 D81 -3.11153 0.00001 -0.00215 0.00162 -0.00053 -3.11207 D82 -3.10892 0.00002 -0.00020 0.00135 0.00115 -3.10776 D83 -1.02885 0.00003 -0.00124 0.00168 0.00044 -1.02841 D84 1.05864 0.00004 -0.00139 0.00175 0.00036 1.05900 D85 -1.08047 -0.00001 0.00095 -0.00157 -0.00062 -1.08109 D86 1.03052 -0.00001 -0.00010 -0.00172 -0.00182 1.02871 D87 3.12152 -0.00002 0.00023 -0.00159 -0.00137 3.12015 D88 -3.13522 0.00003 0.00128 -0.00090 0.00037 -3.13485 D89 -1.02423 0.00004 0.00023 -0.00105 -0.00082 -1.02505 D90 1.06677 0.00003 0.00055 -0.00092 -0.00037 1.06640 D91 1.04527 -0.00004 0.00027 -0.00188 -0.00160 1.04366 D92 -3.12693 -0.00004 -0.00077 -0.00202 -0.00280 -3.12972 D93 -1.03593 -0.00005 -0.00045 -0.00190 -0.00235 -1.03828 D94 1.10155 -0.00001 -0.00185 -0.00208 -0.00393 1.09762 D95 -3.09888 -0.00005 -0.00169 -0.00251 -0.00421 -3.10309 D96 -1.01338 0.00004 -0.00030 -0.00235 -0.00264 -1.01603 D97 -1.02990 0.00002 -0.00113 -0.00216 -0.00329 -1.03319 D98 1.05285 -0.00002 -0.00097 -0.00260 -0.00356 1.04929 D99 3.13835 0.00006 0.00043 -0.00243 -0.00200 3.13635 D100 -3.12891 -0.00007 -0.00183 -0.00234 -0.00418 -3.13309 D101 -1.04616 -0.00010 -0.00167 -0.00278 -0.00445 -1.05061 D102 1.03934 -0.00002 -0.00028 -0.00261 -0.00289 1.03645 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.129420 0.001800 NO RMS Displacement 0.028993 0.001200 NO Predicted change in Energy=-1.629728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.258509 -2.433318 0.201924 2 12 0 -2.998954 -0.168484 -0.329769 3 17 0 -0.499032 -0.005312 -0.425901 4 17 0 -2.650807 -2.325189 0.943001 5 6 0 -4.372006 0.113075 -1.890648 6 1 0 -5.421954 0.046979 -1.568293 7 1 0 -4.263751 1.083600 -2.396497 8 1 0 -4.258572 -0.646087 -2.676773 9 6 0 0.653781 -3.874380 -1.018424 10 8 0 0.653550 -2.275135 2.069491 11 8 0 -3.381225 1.184864 1.205069 12 6 0 0.051255 -2.576660 3.353785 13 1 0 0.500704 -1.920210 4.107209 14 1 0 -1.002062 -2.309922 3.246975 15 6 0 0.203089 -4.044981 3.723139 16 1 0 1.253472 -4.341843 3.800411 17 1 0 -0.270165 -4.229135 4.693357 18 1 0 -0.283475 -4.682732 2.980043 19 6 0 -4.433538 2.170360 1.029590 20 1 0 -5.159946 1.702532 0.362205 21 1 0 -4.914192 2.335317 2.000061 22 6 0 -3.904214 3.464965 0.431992 23 1 0 -3.460033 3.281649 -0.550127 24 1 0 -4.729473 4.174027 0.307330 25 1 0 -3.151730 3.935713 1.072045 26 6 0 -2.632078 1.293995 2.439618 27 1 0 -1.643916 0.884452 2.216918 28 1 0 -2.504719 2.356122 2.675704 29 6 0 -3.308647 0.538933 3.574364 30 1 0 -4.301606 0.942904 3.794957 31 1 0 -3.412635 -0.518736 3.318746 32 1 0 -2.705565 0.624189 4.484968 33 6 0 2.079993 -2.004629 2.095280 34 1 0 2.546863 -2.664470 2.834209 35 1 0 2.450406 -2.301833 1.109905 36 6 0 2.370916 -0.538052 2.376295 37 1 0 2.010106 -0.236646 3.364809 38 1 0 3.452263 -0.367367 2.348641 39 1 0 1.898935 0.097986 1.622787 40 1 0 1.752664 -3.824517 -1.019562 41 1 0 0.395444 -4.899963 -0.717779 42 1 0 0.350566 -3.781658 -2.070200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.594748 0.000000 3 Cl 2.519371 2.507086 0.000000 4 Cl 2.506786 2.528345 3.447587 0.000000 5 C 5.271037 2.097830 4.142394 4.115486 0.000000 6 H 5.995557 2.729705 5.054004 4.428660 1.100306 7 H 5.929794 2.727415 4.386580 5.037229 1.099782 8 H 5.242289 2.706136 4.428449 4.301984 1.098720 9 C 2.097184 5.248846 4.080411 4.143366 6.474497 10 O 2.084391 4.851311 3.564762 3.491455 6.829529 11 O 4.883533 2.081684 3.519036 3.594810 3.422549 12 C 3.170289 5.354592 4.604419 3.629911 7.369124 13 H 4.011351 5.916327 5.021493 4.484221 7.990734 14 H 3.136947 4.622384 4.365121 2.833176 6.604741 15 C 3.899935 6.458047 5.833218 4.339536 8.350780 16 H 4.344844 7.249720 6.303847 5.241667 9.158627 17 H 4.837155 7.011916 6.640773 4.832973 8.889826 18 H 3.574693 6.221504 5.790093 3.913030 7.964890 19 C 6.269748 3.062038 4.725710 4.836898 3.572674 20 H 6.415219 2.940989 5.026128 4.780758 2.867503 21 H 6.902794 3.919855 5.554950 5.287779 4.513308 22 C 6.937856 3.821221 4.937010 5.946263 4.104711 23 H 6.593647 3.487774 4.425728 5.858405 3.559291 24 H 7.978574 4.717838 5.991755 6.853083 4.631439 25 H 7.049284 4.339685 4.981198 6.282235 4.987905 26 C 4.953177 3.153244 3.801220 3.916465 4.813847 27 H 4.121547 3.070898 3.014453 3.597011 4.990951 28 H 5.839845 3.956106 4.383960 4.993823 5.419372 29 C 5.432401 3.979774 4.918562 3.944619 5.583767 30 H 6.376159 4.466033 5.759715 4.641037 5.746275 31 H 4.829981 3.688559 4.772323 3.080230 5.334545 32 H 5.803525 4.888363 5.420488 4.609485 6.609595 33 C 3.039271 5.920135 4.123711 4.879649 7.874045 34 H 3.853890 6.855420 5.193930 5.541439 8.826651 35 H 2.860060 6.026555 4.041274 5.103996 7.834565 36 C 3.903051 6.024523 4.046321 5.519592 8.006108 37 H 4.469433 6.224567 4.551788 5.652546 8.274871 38 H 4.758821 6.987964 4.841683 6.561733 8.911878 39 H 3.616756 5.279470 3.155636 5.199427 7.188126 40 H 2.733546 6.034920 4.473130 5.048781 7.333143 41 H 2.712534 5.836041 4.984264 4.320567 7.016747 42 H 2.711372 5.225266 4.205511 4.495433 6.124040 6 7 8 9 10 6 H 0.000000 7 H 1.761233 0.000000 8 H 1.750007 1.752255 0.000000 9 C 7.252170 7.117778 6.107636 0.000000 10 O 7.452344 7.443521 7.022092 3.477471 0.000000 11 O 3.626416 3.709499 4.380732 6.842598 5.385001 12 C 7.814496 8.067374 7.659592 4.600361 1.450202 13 H 8.435581 8.603551 8.384302 5.487653 2.074037 14 H 6.948181 7.348699 6.961609 4.835595 2.031927 15 C 8.739822 9.149041 8.509864 4.765989 2.463700 16 H 9.625282 9.913468 9.273358 4.878455 2.761751 17 H 9.167024 9.718020 9.113970 5.796893 3.399417 18 H 8.334355 8.831781 8.005965 4.185645 2.739277 19 C 3.497815 3.598326 4.658338 8.161743 6.835370 20 H 2.556624 2.965920 3.945107 8.173587 7.247993 21 H 4.269363 4.617315 5.584925 8.869832 7.229166 22 C 4.241144 3.714904 5.166307 8.760423 7.510218 23 H 3.917765 2.981017 4.537333 8.267498 7.393363 24 H 4.585850 4.132593 5.688595 9.773122 8.583347 25 H 5.219919 4.626222 6.022593 8.935857 7.351850 26 C 5.040020 5.108290 5.708490 7.033280 4.865289 27 H 5.413201 5.309123 5.755622 6.196235 3.909357 28 H 5.643927 5.517312 6.382654 7.902017 5.638325 29 C 5.581667 6.071249 6.432989 7.501458 5.087497 30 H 5.551784 6.193168 6.664086 8.422038 6.155208 31 H 5.314183 5.996323 6.056243 6.826942 4.602112 32 H 6.659873 7.070612 7.437470 7.861911 5.052154 33 C 8.597097 8.363989 8.049568 3.901949 1.452095 34 H 9.499264 9.369779 8.986587 4.459868 2.078703 35 H 8.640816 8.296741 7.879773 3.198523 2.037207 36 C 8.753905 8.332353 8.336384 5.060016 2.461897 37 H 8.924766 8.619569 8.715773 5.855379 2.770114 38 H 9.709056 9.173794 9.208119 5.609614 3.398573 39 H 7.986301 7.423259 7.546838 4.930122 2.717027 40 H 8.170968 7.885607 6.998838 1.100014 3.626415 41 H 7.683601 7.767188 6.602499 1.099520 3.837345 42 H 6.944951 6.713354 5.607486 1.098530 4.415705 11 12 13 14 15 11 O 0.000000 12 C 5.527021 0.000000 13 H 5.756151 1.095710 0.000000 14 H 4.695032 1.091803 1.774876 0.000000 15 C 6.821969 1.521658 2.179619 2.165537 0.000000 16 H 7.665553 2.181896 2.554426 3.085843 1.094259 17 H 7.152498 2.151380 2.503786 2.512185 1.095082 18 H 6.868425 2.165009 3.084958 2.493561 1.093463 19 C 1.452362 6.931771 7.109939 6.063394 8.208774 20 H 2.035252 7.376833 7.693652 6.458304 8.549382 21 H 2.074980 7.114475 7.202130 6.199823 8.358455 22 C 2.463742 7.789984 7.868331 7.049534 9.170653 23 H 2.735586 7.866985 8.027300 7.192028 9.238981 24 H 3.399824 8.815215 8.884455 8.035963 10.175952 25 H 2.763610 7.607658 7.539518 6.954089 9.053982 26 C 1.448186 4.797702 4.788141 4.036953 6.179827 27 H 2.032813 4.018130 4.004837 3.417165 5.475348 28 H 2.074337 5.596887 5.419298 4.935210 7.028760 29 C 2.456838 4.587431 4.565354 3.680149 5.776391 30 H 2.759196 5.615102 5.599741 4.665635 6.721342 31 H 2.714935 4.029245 4.230842 3.004057 5.066695 32 H 3.395381 4.373221 4.110574 3.611586 5.553539 33 C 6.386725 2.454961 2.559129 3.304341 3.214923 34 H 7.253530 2.550633 2.522146 3.590397 2.861693 35 H 6.795148 3.296430 3.595943 4.060378 3.862382 36 C 6.117789 3.239173 2.898986 3.908272 4.337282 37 H 5.979266 3.051702 2.379882 3.658622 4.230499 38 H 7.100263 4.178294 3.770356 4.941815 5.096197 39 H 5.407022 3.682935 3.492924 4.105094 4.944851 40 H 7.509973 4.855728 5.610488 5.299608 4.994297 41 H 7.415234 4.700408 5.671906 4.937673 4.526561 42 H 7.022819 5.564280 6.453519 5.680489 5.801195 16 17 18 19 20 16 H 0.000000 17 H 1.769612 0.000000 18 H 1.775223 1.772391 0.000000 19 C 9.079004 8.468199 8.245735 0.000000 20 H 9.459792 8.823464 8.450127 1.091758 0.000000 21 H 9.266381 8.480145 8.465040 1.095469 1.772959 22 C 9.944558 9.516550 9.272932 1.520957 2.165156 23 H 9.963029 9.699549 9.272754 2.162911 2.493124 24 H 10.978037 10.475485 10.264135 2.150331 2.509304 25 H 9.765640 9.385205 9.281430 2.182042 3.086082 26 C 6.979393 6.415835 6.444319 2.449786 3.297373 27 H 6.181947 5.845401 5.781582 3.293220 4.058533 28 H 7.762197 7.240840 7.387287 2.542546 3.581855 29 C 6.684759 5.763592 6.063882 3.225338 3.885774 30 H 7.667299 6.618885 6.961123 3.028416 3.619057 31 H 6.051504 5.052894 5.219695 3.676100 4.090020 32 H 6.387806 5.434091 6.024510 4.161270 4.917722 33 C 3.008849 4.149900 3.679813 7.809758 8.316449 34 H 2.328086 3.720249 3.479290 8.680911 9.196544 35 H 3.582334 4.894602 4.079240 8.209485 8.632002 36 C 4.212554 5.095898 4.958697 7.446455 8.111145 37 H 4.197009 4.785879 5.017593 7.264122 8.011598 38 H 4.768519 5.853837 5.742541 8.388432 9.077475 39 H 4.987058 5.732135 5.427736 6.689307 7.347887 40 H 4.873290 6.073960 4.569380 8.854753 8.957775 41 H 4.632684 5.493036 3.765902 8.738525 8.696072 42 H 5.965997 6.806706 5.169033 8.241532 8.146084 21 22 23 24 25 21 H 0.000000 22 C 2.180596 0.000000 23 H 3.084410 1.093371 0.000000 24 H 2.506056 1.095154 1.772865 0.000000 25 H 2.555143 1.094306 1.776033 1.769422 0.000000 26 C 2.546686 3.219007 3.684407 4.152144 3.019764 27 H 3.584236 3.867035 4.086731 4.897805 3.590882 28 H 2.502496 2.867466 3.489299 3.723372 2.342105 29 C 2.878055 4.334843 4.955485 5.089810 4.221888 30 H 2.352812 4.222350 5.005769 4.773548 4.206349 31 H 3.484139 4.944176 5.423408 5.729286 4.995784 32 H 3.739085 5.092483 5.743126 5.843818 4.776327 33 C 8.231818 8.276094 8.101531 9.367037 7.981580 34 H 9.020034 9.217213 9.104551 10.300253 8.896157 35 H 8.748305 8.607945 8.298449 9.702141 8.384053 36 C 7.840319 7.692966 7.560028 8.769254 7.226013 37 H 7.511554 7.568522 7.591281 8.615343 7.022101 38 H 8.799067 8.513405 8.336546 9.577683 7.984918 39 H 7.180995 6.814036 6.601197 7.891789 6.367157 40 H 9.566015 9.340440 8.825540 10.380532 9.415364 41 H 9.377002 9.475286 9.046080 10.471529 9.687884 42 H 9.038920 8.767990 8.168328 9.734083 9.038672 26 27 28 29 30 26 C 0.000000 27 H 1.092605 0.000000 28 H 1.095478 1.765582 0.000000 29 C 1.521681 2.175632 2.180840 0.000000 30 H 2.178883 3.091430 2.545332 1.094450 0.000000 31 H 2.160586 2.512236 3.082633 1.093078 1.775792 32 H 2.153485 2.517715 2.512642 1.095525 1.767779 33 C 5.762213 4.714773 6.353946 6.139613 7.231989 34 H 6.530434 5.526167 7.123900 6.715401 7.799853 35 H 6.366298 5.304843 6.978649 6.878241 7.957857 36 C 5.328260 4.262369 5.677826 5.903618 6.980572 37 H 4.974808 3.990788 5.251758 5.379086 6.435377 38 H 6.307741 5.249327 6.558201 6.930633 7.995694 39 H 4.756861 3.677406 5.059643 5.578709 6.624116 40 H 7.575688 6.647250 8.365441 8.109298 9.086368 41 H 7.582885 6.799330 8.519240 7.856486 8.750209 42 H 7.415987 6.643035 8.267321 7.994901 8.852359 31 32 33 34 35 31 H 0.000000 32 H 1.779410 0.000000 33 C 5.820113 5.960105 0.000000 34 H 6.352525 6.413133 1.095158 0.000000 35 H 6.514113 6.821780 1.093846 1.764662 0.000000 36 C 5.859868 5.618537 1.521333 2.182269 2.172783 37 H 5.430269 4.922737 2.177694 2.542434 3.089248 38 H 6.934756 6.592868 2.151265 2.516387 2.506061 39 H 5.609760 5.447053 2.162643 3.085209 2.515213 40 H 7.511952 8.364606 3.622344 4.102196 2.709251 41 H 7.070372 8.197627 4.374239 4.716212 3.783329 42 H 7.338193 8.468863 4.847677 5.488630 4.088065 36 37 38 39 40 36 C 0.000000 37 H 1.094618 0.000000 38 H 1.095084 1.769040 0.000000 39 H 1.093199 1.777351 1.776582 0.000000 40 H 4.766019 5.671138 5.117159 4.731747 0.000000 41 H 5.701057 6.404778 6.268293 5.719985 1.757754 42 H 5.862944 6.697799 6.387805 5.575593 1.752585 41 42 41 H 0.000000 42 H 1.755466 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.745347 -1.319730 0.014732 2 12 0 -1.838453 -1.158274 0.243907 3 17 0 -0.157511 -1.038540 -1.612319 4 17 0 0.098926 -0.734831 1.812277 5 6 0 -3.344019 -2.590516 0.531735 6 1 0 -3.992515 -2.377640 1.394758 7 1 0 -4.010183 -2.702939 -0.336083 8 1 0 -2.927265 -3.589934 0.717920 9 6 0 3.097600 -2.922122 -0.029244 10 8 0 2.692406 0.529413 -0.153889 11 8 0 -2.683688 0.736671 0.076074 12 6 0 2.724193 1.578604 0.846748 13 1 0 2.775343 2.544180 0.331357 14 1 0 1.764368 1.512670 1.362911 15 6 0 3.877386 1.399342 1.823197 16 1 0 4.848716 1.426713 1.320035 17 1 0 3.859492 2.206664 2.562869 18 1 0 3.789249 0.447920 2.354883 19 6 0 -4.130022 0.867309 0.096256 20 1 0 -4.487584 0.033471 0.703545 21 1 0 -4.382886 1.800894 0.610584 22 6 0 -4.724016 0.812221 -1.302832 23 1 0 -4.487900 -0.141037 -1.783463 24 1 0 -5.813595 0.903611 -1.240975 25 1 0 -4.355241 1.623260 -1.938227 26 6 0 -1.954856 1.969470 -0.138989 27 1 0 -1.017265 1.673270 -0.615408 28 1 0 -2.511993 2.581482 -0.856701 29 6 0 -1.709769 2.710803 1.167101 30 1 0 -2.647606 3.002736 1.649863 31 1 0 -1.142752 2.083641 1.859907 32 1 0 -1.138775 3.624872 0.970586 33 6 0 3.551736 0.737007 -1.305860 34 1 0 4.478395 1.213294 -0.968480 35 1 0 3.808728 -0.264966 -1.661535 36 6 0 2.856260 1.547144 -2.389578 37 1 0 2.604108 2.554135 -2.042336 38 1 0 3.520419 1.648155 -3.254390 39 1 0 1.938508 1.048366 -2.712122 40 1 0 3.859484 -2.839164 -0.818345 41 1 0 3.648416 -3.029521 0.916277 42 1 0 2.596859 -3.885028 -0.199069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4412546 0.2033089 0.1849666 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 947.7735083358 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8497 LenP2D= 22992. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.48D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001311 -0.000171 0.000189 Ang= -0.15 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003781183 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8497 LenP2D= 22992. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000177925 -0.000012389 0.000040117 2 12 -0.000254981 0.000291040 0.000771392 3 17 0.000078208 -0.000024540 -0.000182477 4 17 -0.000117110 0.000195003 -0.000227127 5 6 0.000168261 -0.000232346 -0.000255581 6 1 0.000020920 -0.000064002 0.000025620 7 1 -0.000050366 0.000032938 0.000060804 8 1 0.000026517 0.000092273 -0.000004286 9 6 -0.000089239 0.000114017 -0.000060407 10 8 0.000395988 -0.000049260 0.000190807 11 8 -0.000193915 0.000069194 -0.000506585 12 6 0.000006184 -0.000019169 -0.000156835 13 1 0.000010157 -0.000026882 0.000034661 14 1 0.000023244 0.000052800 0.000042487 15 6 0.000006831 0.000014470 -0.000023209 16 1 -0.000031348 0.000015675 0.000001028 17 1 -0.000005561 -0.000001953 -0.000002419 18 1 -0.000002624 -0.000009093 0.000012711 19 6 0.000079682 -0.000234638 0.000028778 20 1 0.000007555 -0.000006361 -0.000023857 21 1 -0.000070207 0.000009967 -0.000105942 22 6 -0.000098311 0.000054597 -0.000028170 23 1 -0.000002802 0.000003511 0.000005865 24 1 0.000038783 0.000014542 -0.000003418 25 1 0.000028901 -0.000062119 0.000037137 26 6 0.000379339 -0.000204257 0.000317600 27 1 -0.000065320 -0.000005679 -0.000084949 28 1 -0.000028440 0.000035297 0.000016725 29 6 0.000036156 0.000111949 -0.000016346 30 1 0.000039446 0.000026624 0.000013437 31 1 0.000010165 0.000001148 0.000045525 32 1 -0.000003334 -0.000045524 0.000006237 33 6 -0.000114300 -0.000052122 -0.000040027 34 1 -0.000054485 -0.000046561 0.000051202 35 1 -0.000065565 0.000039776 -0.000015743 36 6 -0.000099869 -0.000045825 -0.000180886 37 1 0.000020992 0.000041718 0.000033018 38 1 0.000012075 0.000005894 0.000091843 39 1 -0.000009849 -0.000039040 0.000040585 40 1 0.000043494 0.000047113 0.000004070 41 1 0.000057245 -0.000013040 0.000033650 42 1 0.000045403 -0.000074745 0.000012966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771392 RMS 0.000131355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438768 RMS 0.000087128 Search for a local minimum. Step number 29 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 DE= -2.84D-05 DEPred=-1.63D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 2.5227D+00 4.0100D-01 Trust test= 1.74D+00 RLast= 1.34D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00083 0.00239 0.00244 0.00267 0.00287 Eigenvalues --- 0.00306 0.00437 0.00748 0.00794 0.01173 Eigenvalues --- 0.01383 0.01401 0.01550 0.01680 0.01821 Eigenvalues --- 0.02836 0.03835 0.04413 0.04457 0.04738 Eigenvalues --- 0.04859 0.05103 0.05205 0.05344 0.05368 Eigenvalues --- 0.05372 0.05387 0.05411 0.05434 0.05448 Eigenvalues --- 0.05507 0.05530 0.05563 0.05601 0.05621 Eigenvalues --- 0.05639 0.05691 0.05804 0.06018 0.09151 Eigenvalues --- 0.09689 0.09738 0.09815 0.10848 0.11071 Eigenvalues --- 0.11094 0.11259 0.11342 0.12065 0.12915 Eigenvalues --- 0.12974 0.13085 0.13259 0.13342 0.13992 Eigenvalues --- 0.14171 0.14789 0.15240 0.15536 0.15734 Eigenvalues --- 0.15900 0.15989 0.15994 0.15997 0.16001 Eigenvalues --- 0.16010 0.16026 0.16036 0.16070 0.16093 Eigenvalues --- 0.16157 0.16172 0.16284 0.16347 0.16544 Eigenvalues --- 0.17092 0.17454 0.20039 0.22750 0.23073 Eigenvalues --- 0.24019 0.24436 0.25229 0.26746 0.28550 Eigenvalues --- 0.28598 0.28845 0.29555 0.30872 0.36254 Eigenvalues --- 0.37037 0.37132 0.37201 0.37213 0.37217 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37238 0.37239 0.37244 Eigenvalues --- 0.37253 0.37269 0.37274 0.37306 0.37334 Eigenvalues --- 0.37342 0.37380 0.37513 0.37786 0.38680 Eigenvalues --- 0.39739 0.41552 0.43245 0.55186 0.59744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.22958698D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.50808 -2.24425 0.47580 0.43431 -0.17394 Iteration 1 RMS(Cart)= 0.03664298 RMS(Int)= 0.00028471 Iteration 2 RMS(Cart)= 0.00052302 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76092 0.00007 0.00196 0.00108 0.00306 4.76398 R2 4.73714 0.00003 -0.00486 -0.00020 -0.00504 4.73210 R3 3.96310 -0.00002 0.00046 -0.00013 0.00032 3.96343 R4 3.93893 0.00010 0.00013 0.00008 0.00022 3.93915 R5 4.73771 0.00002 0.00057 0.00073 0.00128 4.73899 R6 4.77788 -0.00029 -0.00181 -0.00025 -0.00207 4.77581 R7 3.96432 0.00000 -0.00012 -0.00007 -0.00019 3.96413 R8 3.93381 -0.00040 0.00064 -0.00052 0.00012 3.93393 R9 2.07928 -0.00001 -0.00019 0.00001 -0.00017 2.07911 R10 2.07829 -0.00001 0.00037 0.00002 0.00039 2.07868 R11 2.07628 -0.00006 -0.00012 -0.00001 -0.00013 2.07615 R12 2.07872 0.00005 -0.00008 0.00004 -0.00004 2.07869 R13 2.07779 0.00001 -0.00013 0.00007 -0.00007 2.07773 R14 2.07592 -0.00003 0.00001 -0.00002 -0.00002 2.07591 R15 2.74048 -0.00009 0.00015 0.00006 0.00021 2.74069 R16 2.74406 -0.00032 0.00058 -0.00026 0.00032 2.74438 R17 2.74457 -0.00013 -0.00111 0.00007 -0.00104 2.74353 R18 2.73667 0.00044 0.00241 -0.00013 0.00228 2.73895 R19 2.07059 0.00001 0.00005 -0.00002 0.00004 2.07063 R20 2.06321 -0.00001 -0.00017 0.00005 -0.00012 2.06309 R21 2.87552 -0.00003 -0.00027 -0.00007 -0.00035 2.87517 R22 2.06785 -0.00003 -0.00011 0.00006 -0.00005 2.06780 R23 2.06940 0.00000 0.00001 -0.00002 -0.00001 2.06939 R24 2.06635 0.00000 0.00005 -0.00003 0.00003 2.06637 R25 2.06312 0.00001 0.00009 0.00003 0.00012 2.06325 R26 2.07014 -0.00006 0.00033 -0.00010 0.00023 2.07037 R27 2.87419 -0.00001 -0.00001 -0.00003 -0.00004 2.87416 R28 2.06617 -0.00001 -0.00001 -0.00002 -0.00002 2.06615 R29 2.06954 -0.00002 0.00003 -0.00004 -0.00001 2.06953 R30 2.06794 0.00001 0.00005 -0.00001 0.00004 2.06798 R31 2.06472 -0.00004 -0.00010 -0.00004 -0.00014 2.06458 R32 2.07015 0.00003 -0.00043 0.00008 -0.00035 2.06980 R33 2.87556 -0.00005 -0.00018 0.00014 -0.00004 2.87552 R34 2.06821 -0.00002 -0.00005 0.00002 -0.00003 2.06818 R35 2.06562 -0.00001 0.00005 0.00000 0.00005 2.06567 R36 2.07024 0.00000 -0.00002 0.00003 0.00001 2.07025 R37 2.06955 0.00004 -0.00019 0.00010 -0.00009 2.06946 R38 2.06707 -0.00002 -0.00008 0.00002 -0.00006 2.06701 R39 2.87490 -0.00005 -0.00043 0.00029 -0.00014 2.87476 R40 2.06853 0.00003 0.00042 -0.00016 0.00026 2.06879 R41 2.06941 0.00001 -0.00008 0.00004 -0.00004 2.06937 R42 2.06585 -0.00005 -0.00035 0.00014 -0.00021 2.06564 A1 1.51175 0.00003 -0.00146 0.00020 -0.00124 1.51051 A2 2.16367 -0.00011 -0.00059 -0.00079 -0.00136 2.16230 A3 1.76391 0.00022 0.00188 0.00061 0.00249 1.76640 A4 2.23547 0.00008 -0.00003 -0.00006 -0.00009 2.23538 A5 1.72079 0.00009 0.00117 0.00082 0.00199 1.72278 A6 1.96402 -0.00020 -0.00043 -0.00036 -0.00079 1.96323 A7 1.50827 0.00010 -0.00178 0.00029 -0.00146 1.50681 A8 2.23366 -0.00014 0.00494 0.00072 0.00569 2.23935 A9 1.74068 -0.00007 -0.00218 -0.00022 -0.00242 1.73826 A10 2.18850 -0.00016 -0.00214 -0.00148 -0.00352 2.18498 A11 1.78103 0.00001 0.00307 0.00105 0.00412 1.78514 A12 1.91893 0.00024 -0.00188 -0.00006 -0.00196 1.91696 A13 1.59372 -0.00009 -0.00144 -0.00040 -0.00186 1.59185 A14 1.59018 -0.00001 0.00054 0.00008 0.00060 1.59078 A15 1.98069 -0.00007 -0.00009 -0.00057 -0.00067 1.98002 A16 1.97822 0.00000 -0.00161 -0.00008 -0.00169 1.97652 A17 1.95201 0.00005 0.00243 0.00035 0.00278 1.95479 A18 1.85635 0.00002 -0.00062 0.00014 -0.00048 1.85587 A19 1.84069 0.00001 0.00038 0.00010 0.00048 1.84116 A20 1.84470 -0.00001 -0.00050 0.00011 -0.00039 1.84431 A21 1.98670 -0.00009 -0.00053 -0.00015 -0.00068 1.98602 A22 1.96018 0.00001 0.00012 0.00010 0.00022 1.96040 A23 1.95958 0.00013 -0.00001 0.00020 0.00020 1.95978 A24 1.85176 0.00001 0.00040 -0.00007 0.00033 1.85209 A25 1.84514 -0.00003 -0.00014 -0.00002 -0.00016 1.84498 A26 1.85009 -0.00004 0.00020 -0.00007 0.00013 1.85022 A27 2.20927 -0.00004 -0.00182 0.00003 -0.00179 2.20747 A28 2.04866 0.00003 0.00182 0.00034 0.00216 2.05083 A29 2.01638 0.00001 0.00055 -0.00022 0.00033 2.01672 A30 2.07728 -0.00012 0.00022 0.00016 0.00038 2.07766 A31 2.19264 -0.00031 -0.00018 -0.00051 -0.00071 2.19193 A32 2.01161 0.00042 -0.00040 0.00033 -0.00008 2.01153 A33 1.89022 0.00001 0.00037 -0.00067 -0.00030 1.88992 A34 1.83718 0.00001 -0.00056 0.00144 0.00088 1.83806 A35 1.95428 0.00000 -0.00040 -0.00026 -0.00066 1.95362 A36 1.89297 -0.00001 -0.00057 0.00010 -0.00047 1.89250 A37 1.95010 -0.00002 0.00032 -0.00030 0.00002 1.95013 A38 1.93452 0.00001 0.00077 -0.00021 0.00055 1.93507 A39 1.95487 -0.00001 -0.00025 -0.00001 -0.00026 1.95462 A40 1.91156 0.00000 0.00021 -0.00002 0.00019 1.91174 A41 1.93204 0.00002 -0.00006 -0.00012 -0.00018 1.93186 A42 1.88247 0.00000 0.00013 0.00003 0.00016 1.88263 A43 1.89325 0.00000 0.00032 -0.00002 0.00030 1.89355 A44 1.88779 -0.00001 -0.00035 0.00014 -0.00021 1.88758 A45 1.83919 0.00000 -0.00012 -0.00003 -0.00015 1.83904 A46 1.88920 0.00008 0.00007 0.00012 0.00018 1.88938 A47 1.95291 -0.00007 0.00105 0.00031 0.00136 1.95426 A48 1.89034 -0.00003 -0.00040 -0.00014 -0.00054 1.88980 A49 1.93490 0.00004 -0.00091 0.00003 -0.00087 1.93402 A50 1.95261 -0.00003 0.00026 -0.00028 -0.00002 1.95259 A51 1.93008 0.00001 -0.00014 0.00001 -0.00014 1.92994 A52 1.91089 0.00007 -0.00005 -0.00001 -0.00006 1.91083 A53 1.95591 -0.00011 0.00018 -0.00002 0.00016 1.95607 A54 1.88855 -0.00002 0.00013 -0.00010 0.00003 1.88858 A55 1.89458 0.00003 -0.00014 0.00028 0.00015 1.89472 A56 1.88202 0.00002 0.00002 -0.00017 -0.00014 1.88188 A57 1.83988 -0.00018 -0.00054 -0.00058 -0.00111 1.83877 A58 1.89328 -0.00007 -0.00064 0.00055 -0.00009 1.89319 A59 1.94799 0.00029 -0.00184 0.00035 -0.00149 1.94650 A60 1.87780 0.00006 0.00139 -0.00002 0.00137 1.87917 A61 1.94778 0.00002 0.00110 -0.00007 0.00102 1.94880 A62 1.95204 -0.00012 0.00054 -0.00025 0.00029 1.95234 A63 1.95039 -0.00003 -0.00068 0.00063 -0.00005 1.95033 A64 1.92628 0.00005 0.00047 -0.00023 0.00024 1.92651 A65 1.91396 0.00003 0.00027 -0.00001 0.00026 1.91422 A66 1.89439 0.00001 -0.00045 -0.00013 -0.00058 1.89381 A67 1.87883 -0.00001 0.00074 -0.00042 0.00032 1.87915 A68 1.89869 -0.00005 -0.00033 0.00014 -0.00019 1.89850 A69 1.89496 -0.00002 -0.00020 -0.00005 -0.00025 1.89471 A70 1.84008 0.00002 -0.00084 0.00048 -0.00036 1.83972 A71 1.95057 -0.00010 0.00000 -0.00001 -0.00001 1.95056 A72 1.87523 0.00002 0.00091 -0.00030 0.00061 1.87584 A73 1.95483 0.00007 -0.00053 0.00010 -0.00043 1.95440 A74 1.94289 0.00001 0.00066 -0.00020 0.00046 1.94335 A75 1.94897 0.00005 -0.00050 -0.00025 -0.00075 1.94821 A76 1.91179 0.00003 0.00047 0.00004 0.00051 1.91230 A77 1.92943 -0.00003 0.00117 0.00010 0.00127 1.93070 A78 1.88113 -0.00007 -0.00083 0.00034 -0.00049 1.88064 A79 1.89646 -0.00002 -0.00135 0.00014 -0.00121 1.89525 A80 1.89467 0.00003 0.00103 -0.00038 0.00065 1.89532 D1 -0.28127 0.00008 -0.00712 0.00033 -0.00678 -0.28805 D2 2.07224 0.00014 -0.00879 -0.00002 -0.00880 2.06344 D3 -1.99351 -0.00001 -0.00798 -0.00052 -0.00849 -2.00199 D4 0.27882 -0.00006 0.00719 -0.00027 0.00694 0.28576 D5 -2.01917 0.00002 0.00946 0.00068 0.01015 -2.00902 D6 2.03620 0.00017 0.00885 0.00036 0.00921 2.04541 D7 1.33896 0.00000 -0.01394 -0.00679 -0.02073 1.31822 D8 -2.83956 -0.00005 -0.01371 -0.00692 -0.02063 -2.86019 D9 -0.75656 0.00000 -0.01336 -0.00680 -0.02017 -0.77673 D10 -2.92056 0.00000 -0.01713 -0.00745 -0.02458 -2.94514 D11 -0.81589 -0.00005 -0.01689 -0.00758 -0.02448 -0.84037 D12 1.26711 0.00000 -0.01655 -0.00746 -0.02401 1.24309 D13 -0.79045 -0.00002 -0.01580 -0.00662 -0.02242 -0.81286 D14 1.31422 -0.00007 -0.01557 -0.00675 -0.02231 1.29191 D15 -2.88597 -0.00002 -0.01523 -0.00663 -0.02185 -2.90782 D16 1.91649 0.00004 -0.00679 -0.00188 -0.00866 1.90783 D17 -1.37496 0.00004 -0.00197 -0.00060 -0.00257 -1.37753 D18 0.37696 -0.00004 -0.00578 -0.00234 -0.00813 0.36883 D19 -2.91449 -0.00004 -0.00096 -0.00106 -0.00204 -2.91653 D20 -2.02401 -0.00007 -0.00637 -0.00266 -0.00903 -2.03303 D21 0.96773 -0.00007 -0.00156 -0.00138 -0.00294 0.96479 D22 0.27887 -0.00006 0.00686 -0.00033 0.00654 0.28540 D23 -2.04972 0.00014 0.00832 0.00102 0.00934 -2.04038 D24 2.05246 -0.00003 0.00975 0.00079 0.01055 2.06301 D25 -0.28028 0.00006 -0.00733 0.00025 -0.00709 -0.28738 D26 2.08266 -0.00013 -0.00346 0.00059 -0.00285 2.07981 D27 -2.01162 0.00011 -0.00466 0.00044 -0.00419 -2.01581 D28 -3.07666 -0.00011 -0.02677 -0.01300 -0.03981 -3.11646 D29 -0.95663 -0.00013 -0.02892 -0.01332 -0.04227 -0.99890 D30 1.12668 -0.00011 -0.02894 -0.01298 -0.04196 1.08472 D31 1.16066 0.00007 -0.02717 -0.01253 -0.03968 1.12097 D32 -3.00250 0.00004 -0.02933 -0.01285 -0.04215 -3.04465 D33 -0.91919 0.00006 -0.02935 -0.01251 -0.04184 -0.96103 D34 -0.96893 -0.00007 -0.02797 -0.01276 -0.04072 -1.00965 D35 1.15110 -0.00009 -0.03012 -0.01308 -0.04319 1.10791 D36 -3.04878 -0.00007 -0.03015 -0.01274 -0.04288 -3.09165 D37 2.32746 0.00001 0.01999 0.01035 0.03035 2.35780 D38 -0.74932 0.00002 0.02722 0.01067 0.03788 -0.71144 D39 -2.41315 0.00010 0.01821 0.01077 0.02899 -2.38416 D40 0.79325 0.00012 0.02544 0.01109 0.03653 0.82978 D41 -0.05650 0.00008 0.01661 0.00964 0.02626 -0.03024 D42 -3.13328 0.00009 0.02384 0.00996 0.03379 -3.09949 D43 -2.60155 -0.00004 0.00113 0.00081 0.00193 -2.59962 D44 -0.57966 -0.00005 0.00037 0.00133 0.00169 -0.57797 D45 1.52369 -0.00003 0.00072 0.00183 0.00255 1.52624 D46 0.68750 -0.00004 -0.00370 -0.00050 -0.00419 0.68330 D47 2.70938 -0.00005 -0.00446 0.00002 -0.00443 2.70495 D48 -1.47045 -0.00003 -0.00411 0.00053 -0.00358 -1.47403 D49 -2.36239 0.00000 -0.00751 0.00002 -0.00749 -2.36988 D50 -0.35729 0.00002 -0.00696 -0.00011 -0.00708 -0.36437 D51 1.75598 -0.00001 -0.00669 -0.00006 -0.00675 1.74923 D52 0.64595 -0.00001 -0.00345 0.00117 -0.00227 0.64368 D53 2.65105 0.00001 -0.00291 0.00104 -0.00186 2.64919 D54 -1.51887 -0.00002 -0.00263 0.00110 -0.00153 -1.52040 D55 0.51024 -0.00002 -0.00050 -0.00070 -0.00120 0.50904 D56 2.52963 -0.00001 -0.00099 -0.00083 -0.00181 2.52782 D57 -1.59407 -0.00003 0.00009 -0.00089 -0.00080 -1.59487 D58 -2.68959 -0.00006 -0.00697 -0.00102 -0.00800 -2.69759 D59 -0.67020 -0.00005 -0.00746 -0.00115 -0.00861 -0.67881 D60 1.48929 -0.00007 -0.00639 -0.00121 -0.00760 1.48169 D61 0.42169 0.00000 -0.00510 -0.00405 -0.00915 0.41254 D62 2.42888 -0.00006 -0.00407 -0.00410 -0.00817 2.42071 D63 -1.69594 -0.00007 -0.00506 -0.00379 -0.00885 -1.70479 D64 -2.65724 0.00003 0.00185 -0.00374 -0.00188 -2.65912 D65 -0.65006 -0.00002 0.00289 -0.00379 -0.00090 -0.65096 D66 1.50831 -0.00004 0.00190 -0.00348 -0.00158 1.50673 D67 1.06055 0.00000 0.00298 -0.00327 -0.00029 1.06026 D68 -3.13488 0.00000 0.00312 -0.00325 -0.00013 -3.13501 D69 -1.05484 0.00000 0.00278 -0.00316 -0.00038 -1.05522 D70 -1.06336 -0.00001 0.00255 -0.00200 0.00055 -1.06281 D71 1.02438 -0.00001 0.00269 -0.00198 0.00071 1.02509 D72 3.10442 -0.00001 0.00235 -0.00189 0.00046 3.10489 D73 3.10632 0.00002 0.00252 -0.00177 0.00075 3.10707 D74 -1.08912 0.00001 0.00266 -0.00174 0.00091 -1.08820 D75 0.99093 0.00001 0.00232 -0.00166 0.00066 0.99159 D76 1.05201 -0.00003 0.00227 0.00158 0.00385 1.05586 D77 3.13137 0.00000 0.00231 0.00145 0.00376 3.13513 D78 -1.06441 0.00000 0.00242 0.00123 0.00365 -1.06077 D79 -0.99564 -0.00001 0.00234 0.00140 0.00374 -0.99190 D80 1.08371 0.00001 0.00238 0.00128 0.00365 1.08737 D81 -3.11207 0.00002 0.00249 0.00105 0.00354 -3.10853 D82 -3.10776 0.00001 0.00330 0.00175 0.00505 -3.10271 D83 -1.02841 0.00004 0.00334 0.00163 0.00497 -1.02344 D84 1.05900 0.00005 0.00345 0.00140 0.00485 1.06385 D85 -1.08109 -0.00004 -0.00178 -0.00170 -0.00349 -1.08458 D86 1.02871 -0.00002 -0.00250 -0.00160 -0.00410 1.02460 D87 3.12015 -0.00003 -0.00245 -0.00158 -0.00402 3.11613 D88 -3.13485 -0.00001 -0.00062 -0.00116 -0.00178 -3.13663 D89 -1.02505 0.00001 -0.00133 -0.00106 -0.00239 -1.02744 D90 1.06640 0.00000 -0.00128 -0.00104 -0.00231 1.06408 D91 1.04366 -0.00001 -0.00355 -0.00092 -0.00446 1.03920 D92 -3.12972 0.00001 -0.00426 -0.00082 -0.00508 -3.13480 D93 -1.03828 0.00000 -0.00421 -0.00079 -0.00500 -1.04328 D94 1.09762 -0.00001 -0.00593 0.00245 -0.00348 1.09414 D95 -3.10309 -0.00004 -0.00697 0.00275 -0.00423 -3.10731 D96 -1.01603 0.00000 -0.00468 0.00237 -0.00231 -1.01833 D97 -1.03319 0.00004 -0.00529 0.00246 -0.00283 -1.03602 D98 1.04929 0.00001 -0.00633 0.00275 -0.00358 1.04571 D99 3.13635 0.00005 -0.00403 0.00238 -0.00166 3.13469 D100 -3.13309 -0.00004 -0.00655 0.00292 -0.00364 -3.13673 D101 -1.05061 -0.00007 -0.00759 0.00321 -0.00438 -1.05499 D102 1.03645 -0.00003 -0.00530 0.00284 -0.00246 1.03399 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.155685 0.001800 NO RMS Displacement 0.036627 0.001200 NO Predicted change in Energy=-9.347137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.253413 -2.427694 0.207081 2 12 0 -2.989422 -0.160917 -0.328145 3 17 0 -0.488397 0.007281 -0.402078 4 17 0 -2.644735 -2.318386 0.942092 5 6 0 -4.358025 0.114700 -1.893846 6 1 0 -5.407536 0.005928 -1.582126 7 1 0 -4.277994 1.102269 -2.371633 8 1 0 -4.213989 -0.617582 -2.700099 9 6 0 0.656550 -3.859280 -1.026381 10 8 0 0.657985 -2.291430 2.076826 11 8 0 -3.383349 1.195315 1.201273 12 6 0 0.048479 -2.595053 3.357343 13 1 0 0.501767 -1.947338 4.116038 14 1 0 -1.001950 -2.317751 3.249656 15 6 0 0.186392 -4.066783 3.717721 16 1 0 1.233969 -4.372996 3.796222 17 1 0 -0.291537 -4.253210 4.685202 18 1 0 -0.303523 -4.695374 2.969023 19 6 0 -4.459454 2.155105 1.032275 20 1 0 -5.182844 1.666320 0.376627 21 1 0 -4.932755 2.315211 2.007302 22 6 0 -3.968946 3.457946 0.419692 23 1 0 -3.536512 3.279135 -0.568469 24 1 0 -4.811857 4.147594 0.304649 25 1 0 -3.217236 3.949133 1.045166 26 6 0 -2.615088 1.336361 2.422181 27 1 0 -1.623150 0.943592 2.186785 28 1 0 -2.506324 2.403760 2.642397 29 6 0 -3.258218 0.582283 3.576823 30 1 0 -4.254094 0.971351 3.810583 31 1 0 -3.348709 -0.479776 3.334497 32 1 0 -2.640740 0.687523 4.475617 33 6 0 2.086004 -2.029177 2.109329 34 1 0 2.545600 -2.693278 2.848927 35 1 0 2.458516 -2.326199 1.124728 36 6 0 2.384126 -0.565147 2.395625 37 1 0 2.017465 -0.264217 3.382283 38 1 0 3.466652 -0.400935 2.377347 39 1 0 1.921472 0.076587 1.641322 40 1 0 1.754679 -3.797368 -1.042621 41 1 0 0.413287 -4.887552 -0.722494 42 1 0 0.338058 -3.769548 -2.073883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.593116 0.000000 3 Cl 2.520990 2.507764 0.000000 4 Cl 2.504118 2.527248 3.444606 0.000000 5 C 5.265500 2.097727 4.148605 4.110695 0.000000 6 H 5.974006 2.729026 5.058699 4.405358 1.100215 7 H 5.942024 2.726152 4.408989 5.034798 1.099990 8 H 5.235872 2.708187 4.421695 4.315188 1.098649 9 C 2.097356 5.240089 4.080558 4.140980 6.456855 10 O 2.084506 4.860715 3.569767 3.492321 6.834915 11 O 4.889899 2.081746 3.516093 3.599837 3.420158 12 C 3.169117 5.360660 4.603654 3.628138 7.371229 13 H 4.010110 5.927095 5.021388 4.484650 7.999267 14 H 3.135229 4.626298 4.359436 2.832596 6.605730 15 C 3.899312 6.458375 5.833188 4.333161 8.344232 16 H 4.344933 7.251829 6.307067 5.235630 9.153506 17 H 4.836066 7.011354 6.638596 4.826174 8.882502 18 H 3.573963 6.216644 5.789081 3.903817 7.951307 19 C 6.274852 3.061976 4.737068 4.828402 3.568714 20 H 6.410068 2.940510 5.039506 4.758112 2.871044 21 H 6.901608 3.919448 5.557335 5.276357 4.515696 22 C 6.963558 3.822944 4.969569 5.949156 4.084254 23 H 6.629337 3.491564 4.474787 5.865944 3.527769 24 H 8.001458 4.720696 6.027766 6.849208 4.615579 25 H 7.081705 4.339400 5.007921 6.294457 4.964077 26 C 4.965107 3.153769 3.776998 3.943187 4.812315 27 H 4.142580 3.067818 2.977677 3.637774 4.981782 28 H 5.860829 3.954121 4.368521 5.020843 5.407965 29 C 5.426230 3.984140 4.882028 3.966365 5.599681 30 H 6.367431 4.473309 5.732052 4.651951 5.769329 31 H 4.812065 3.694009 4.730814 3.098333 5.357955 32 H 5.798647 4.890558 5.374683 4.639107 6.621725 33 C 3.041420 5.932252 4.133022 4.881185 7.883344 34 H 3.858026 6.866084 5.202615 5.542215 8.833950 35 H 2.864775 6.039810 4.057162 5.106524 7.844425 36 C 3.900695 6.037991 4.050458 5.520511 8.019872 37 H 4.463119 6.232724 4.546916 5.648916 8.284201 38 H 4.759905 7.004154 4.851212 6.563964 8.929420 39 H 3.613668 5.296422 3.160342 5.203371 7.206313 40 H 2.733166 6.020029 4.462851 5.047902 7.307121 41 H 2.712840 5.837380 4.987493 4.327002 7.011420 42 H 2.711680 5.209793 4.212173 4.483194 6.096966 6 7 8 9 10 6 H 0.000000 7 H 1.761008 0.000000 8 H 1.750196 1.752106 0.000000 9 C 7.212616 7.125756 6.085399 0.000000 10 O 7.446901 7.461225 7.025448 3.476788 0.000000 11 O 3.641330 3.684386 4.381469 6.843403 5.408916 12 C 7.805867 8.075254 7.666266 4.602723 1.450313 13 H 8.438257 8.616037 8.394422 5.488529 2.073930 14 H 6.939365 7.350367 6.971898 4.838536 2.032636 15 C 8.715927 9.150414 8.511683 4.771855 2.463090 16 H 9.602665 9.919813 9.272840 4.884139 2.760615 17 H 9.142926 9.714521 9.118448 5.803122 3.399088 18 H 8.298562 8.827893 8.003691 4.193333 2.738514 19 C 3.514671 3.567629 4.656036 8.159926 6.859370 20 H 2.577615 2.947853 3.952358 8.160834 7.257392 21 H 4.294438 4.590752 5.592632 8.863854 7.244471 22 C 4.241844 3.665544 5.138392 8.776568 7.563724 23 H 3.904114 2.922317 4.493020 8.291467 7.458055 24 H 4.590005 4.089192 5.665056 9.786989 8.632544 25 H 5.220052 4.572128 5.989609 8.959288 7.417971 26 C 5.059871 5.079440 5.710704 7.042080 4.898280 27 H 5.422681 5.277551 5.747290 6.212008 3.959929 28 H 5.658023 5.474778 6.370785 7.917662 5.690126 29 C 5.618408 6.057595 6.461651 7.499492 5.083784 30 H 5.598551 6.183648 6.701888 8.416985 6.146558 31 H 5.352369 5.993860 6.097873 6.817654 4.573557 32 H 6.694474 7.052478 7.461187 7.862412 5.050737 33 C 8.597768 8.389603 8.050658 3.901960 1.452264 34 H 9.495911 9.392650 8.988451 4.466104 2.078632 35 H 8.639482 8.328235 7.878515 3.197606 2.037060 36 C 8.766905 8.360076 8.336922 5.054301 2.461960 37 H 8.935825 8.637571 8.715002 5.849178 2.768031 38 H 9.725953 9.208256 9.209758 5.607334 3.398955 39 H 8.006870 7.455817 7.548092 4.920133 2.719112 40 H 8.127328 7.884534 6.962993 1.099993 3.633392 41 H 7.652914 7.784969 6.599640 1.099485 3.825692 42 H 6.892597 6.717976 5.572088 1.098522 4.417644 11 12 13 14 15 11 O 0.000000 12 C 5.549142 0.000000 13 H 5.785003 1.095729 0.000000 14 H 4.712597 1.091739 1.774538 0.000000 15 C 6.838512 1.521473 2.179487 2.165723 0.000000 16 H 7.685016 2.181532 2.553863 3.085789 1.094233 17 H 7.168228 2.151350 2.504062 2.512266 1.095076 18 H 6.878262 2.164727 3.084775 2.493922 1.093477 19 C 1.451813 6.949202 7.138162 6.072690 8.216289 20 H 2.034716 7.376361 7.704318 6.450348 8.535811 21 H 2.074731 7.123623 7.221505 6.201534 8.358293 22 C 2.464405 7.836345 7.928894 7.083110 9.206812 23 H 2.738202 7.922767 8.097427 7.233755 9.284070 24 H 3.400076 8.854665 8.939211 8.061585 10.203311 25 H 2.763237 7.670556 7.617717 7.002936 9.109454 26 C 1.449392 4.839952 4.833903 4.079150 6.222595 27 H 2.032953 4.084918 4.073667 3.485963 5.542749 28 H 2.075175 5.659178 5.491110 4.992451 7.090484 29 C 2.456564 4.591065 4.563685 3.688900 5.787833 30 H 2.759864 5.606853 5.588404 4.659321 6.716348 31 H 2.712522 4.001975 4.194128 2.982051 5.050784 32 H 3.395681 4.388365 4.116691 3.635971 5.583056 33 C 6.413715 2.455456 2.558004 3.304403 3.216720 34 H 7.279311 2.550245 2.517787 3.589807 2.864818 35 H 6.821606 3.296230 3.594487 4.060815 3.862097 36 C 6.147314 3.240473 2.900611 3.907237 4.340441 37 H 6.004651 3.051283 2.380890 3.653965 4.233776 38 H 7.131177 4.178332 3.768945 4.939991 5.098544 39 H 5.439332 3.686529 3.498007 4.106823 4.948682 40 H 7.507415 4.869945 5.621757 5.311489 5.019259 41 H 7.424055 4.694007 5.662514 4.938091 4.521133 42 H 7.016081 5.564307 6.454640 5.678328 5.801209 16 17 18 19 20 16 H 0.000000 17 H 1.769690 0.000000 18 H 1.775407 1.772265 0.000000 19 C 9.092336 8.472421 8.243289 0.000000 20 H 9.452113 8.805086 8.426116 1.091823 0.000000 21 H 9.271507 8.476805 8.455945 1.095593 1.772768 22 C 9.989741 9.548814 9.295754 1.520937 2.164562 23 H 10.018139 9.739977 9.303701 2.162786 2.490941 24 H 11.015604 10.497431 10.277258 2.150265 2.509887 25 H 9.830532 9.438645 9.323006 2.182157 3.085741 26 C 7.021395 6.462466 6.482607 2.450279 3.299475 27 H 6.246560 5.917941 5.843906 3.293217 4.058377 28 H 7.825951 7.307091 7.440209 2.543431 3.583475 29 C 6.691985 5.780285 6.078923 3.223580 3.888519 30 H 7.660358 6.615350 6.958951 3.026953 3.624584 31 H 6.030861 5.040785 5.213251 3.671046 4.088860 32 H 6.409664 5.474809 6.058712 4.161505 4.921591 33 C 3.010823 4.151403 3.682053 7.842913 8.336372 34 H 2.332208 3.722182 3.484296 8.710789 9.211255 35 H 3.581309 4.894195 4.079617 8.243116 8.653915 36 C 4.217137 5.099328 4.960949 7.489532 8.143392 37 H 4.203246 4.789693 5.019256 7.302475 8.037748 38 H 4.772352 5.855784 5.745129 8.435978 9.115383 39 H 4.991497 5.736703 5.430010 6.738502 7.389047 40 H 4.900702 6.099405 4.597379 8.851700 8.944014 41 H 4.621372 5.490204 3.765374 8.741959 8.687806 42 H 5.968663 6.805553 5.167173 8.232003 8.126132 21 22 23 24 25 21 H 0.000000 22 C 2.180660 0.000000 23 H 3.084353 1.093359 0.000000 24 H 2.504250 1.095147 1.772868 0.000000 25 H 2.557032 1.094327 1.776134 1.769342 0.000000 26 C 2.549873 3.216212 3.683392 4.148827 3.014188 27 H 3.587066 3.866181 4.087437 4.896521 3.588549 28 H 2.509732 2.861991 3.483853 3.717729 2.333393 29 C 2.875850 4.329209 4.953171 5.082555 4.212677 30 H 2.349120 4.214571 5.001688 4.763527 4.194018 31 H 3.476004 4.938263 5.421976 5.721305 4.987340 32 H 3.741027 5.088212 5.741224 5.838049 4.768484 33 C 8.255126 8.344208 8.182998 9.433443 8.062071 34 H 9.039862 9.283214 9.183703 10.363545 8.976941 35 H 8.772259 8.675580 8.380158 9.769383 8.461695 36 C 7.872992 7.775031 7.656259 8.852360 7.319680 37 H 7.539867 7.646474 7.681825 8.693420 7.114529 38 H 8.835408 8.602994 8.441863 9.670517 8.085305 39 H 7.219821 6.900942 6.702916 7.981073 6.462069 40 H 9.559678 9.356165 8.848640 10.395045 9.438595 41 H 9.376127 9.495046 9.073004 10.487660 9.715571 42 H 9.025622 8.775242 8.183062 9.739619 9.052437 26 27 28 29 30 26 C 0.000000 27 H 1.092529 0.000000 28 H 1.095292 1.766259 0.000000 29 C 1.521660 2.176280 2.180889 0.000000 30 H 2.178814 3.091820 2.543846 1.094434 0.000000 31 H 2.160758 2.514114 3.082758 1.093106 1.775429 32 H 2.153659 2.517898 2.514802 1.095530 1.767976 33 C 5.790077 4.754070 6.405042 6.126497 7.217636 34 H 6.561464 5.571691 7.179442 6.703987 7.783966 35 H 6.390555 5.336619 7.023209 6.866811 7.946495 36 C 5.348699 4.286977 5.726413 5.877744 6.959087 37 H 4.994416 4.017723 5.303791 5.346704 6.406444 38 H 6.325170 5.267841 6.604014 6.901401 7.971653 39 H 4.772542 3.689658 5.101301 5.552575 6.606354 40 H 7.579901 6.656989 8.377917 8.102453 9.077424 41 H 7.602442 6.827387 8.544580 7.866585 8.755568 42 H 7.416602 6.649310 8.273061 7.987623 8.842563 31 32 33 34 35 31 H 0.000000 32 H 1.779316 0.000000 33 C 5.782541 5.943222 0.000000 34 H 6.314923 6.401099 1.095110 0.000000 35 H 6.481992 6.805394 1.093813 1.764991 0.000000 36 C 5.809833 5.580755 1.521259 2.181857 2.173021 37 H 5.370715 4.878531 2.177199 2.542388 3.089151 38 H 6.882696 6.548871 2.151557 2.515067 2.508393 39 H 5.563380 5.405576 2.163410 3.085450 2.515684 40 H 7.497343 8.359719 3.629196 4.121737 2.712402 41 H 7.073915 8.211510 4.357465 4.702833 3.762409 42 H 7.325669 8.463727 4.856281 5.501424 4.100087 36 37 38 39 40 36 C 0.000000 37 H 1.094756 0.000000 38 H 1.095063 1.768821 0.000000 39 H 1.093089 1.776600 1.776891 0.000000 40 H 4.760777 5.668508 5.114958 4.715813 0.000000 41 H 5.682434 6.387316 6.249943 5.701309 1.757929 42 H 5.867801 6.699067 6.399149 5.576980 1.752453 41 42 41 H 0.000000 42 H 1.755519 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.744395 -1.317556 0.005569 2 12 0 -1.837865 -1.156276 0.233347 3 17 0 -0.156472 -1.009444 -1.621441 4 17 0 0.098846 -0.742222 1.803281 5 6 0 -3.338184 -2.594601 0.517464 6 1 0 -3.959503 -2.409385 1.406357 7 1 0 -4.030992 -2.673178 -0.333313 8 1 0 -2.921861 -3.601945 0.655169 9 6 0 3.084642 -2.929745 -0.053458 10 8 0 2.707178 0.525343 -0.142533 11 8 0 -2.693212 0.735167 0.076851 12 6 0 2.736151 1.566597 0.866605 13 1 0 2.797207 2.535714 0.358956 14 1 0 1.771727 1.503001 1.374280 15 6 0 3.880443 1.372864 1.850447 16 1 0 4.855689 1.398621 1.354891 17 1 0 3.861455 2.174179 2.596587 18 1 0 3.782431 0.417755 2.373757 19 6 0 -4.138333 0.862066 0.134136 20 1 0 -4.477521 0.030025 0.754410 21 1 0 -4.380482 1.797124 0.651201 22 6 0 -4.770363 0.798601 -1.247805 23 1 0 -4.548206 -0.158002 -1.728418 24 1 0 -5.857762 0.891424 -1.156731 25 1 0 -4.418640 1.605232 -1.898335 26 6 0 -1.973668 1.968215 -0.173318 27 1 0 -1.047764 1.667346 -0.669100 28 1 0 -2.551265 2.568988 -0.884035 29 6 0 -1.699006 2.726089 1.117277 30 1 0 -2.625665 3.023845 1.617709 31 1 0 -1.116373 2.107850 1.805172 32 1 0 -1.132709 3.637533 0.896454 33 6 0 3.573536 0.739244 -1.288282 34 1 0 4.498593 1.212335 -0.942276 35 1 0 3.830942 -0.260880 -1.648727 36 6 0 2.885647 1.557805 -2.370406 37 1 0 2.630331 2.561627 -2.015937 38 1 0 3.556131 1.667463 -3.229236 39 1 0 1.970007 1.062703 -2.704054 40 1 0 3.834169 -2.854561 -0.855045 41 1 0 3.649641 -3.037635 0.883560 42 1 0 2.574794 -3.889769 -0.212075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4433696 0.2024817 0.1840996 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 947.1682092346 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8487 LenP2D= 22969. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.48D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002342 -0.000095 0.000350 Ang= -0.27 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003814227 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8487 LenP2D= 22969. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000040778 -0.000016888 0.000011172 2 12 -0.000284802 0.000304607 0.000824407 3 17 0.000099398 -0.000031463 -0.000297586 4 17 -0.000312313 0.000082650 -0.000091207 5 6 0.000227626 -0.000036109 -0.000340243 6 1 0.000013567 -0.000089049 0.000067324 7 1 -0.000062583 -0.000025390 0.000045726 8 1 0.000038370 0.000050355 0.000023034 9 6 -0.000071966 0.000189468 -0.000032702 10 8 0.000273860 0.000024107 0.000123016 11 8 0.000293162 0.000173179 -0.000206114 12 6 0.000207736 0.000111646 -0.000075064 13 1 0.000007496 -0.000036352 0.000044424 14 1 0.000012764 0.000025916 -0.000020057 15 6 -0.000066493 -0.000035164 -0.000008127 16 1 -0.000021983 -0.000001579 -0.000009814 17 1 0.000002528 0.000003057 0.000010239 18 1 0.000015567 -0.000017862 0.000009536 19 6 -0.000217454 -0.000159329 0.000023967 20 1 0.000010574 -0.000021982 -0.000004964 21 1 -0.000013247 0.000022895 -0.000150144 22 6 -0.000020015 0.000034429 -0.000032715 23 1 -0.000008564 0.000010317 0.000000930 24 1 0.000032773 0.000009397 -0.000007670 25 1 0.000000698 -0.000056094 0.000041971 26 6 -0.000051564 -0.000464847 -0.000134472 27 1 -0.000037990 -0.000002985 0.000001834 28 1 0.000034084 0.000097263 0.000040045 29 6 0.000093449 0.000104044 0.000032521 30 1 0.000052964 0.000011854 0.000063756 31 1 0.000018204 0.000000533 0.000014386 32 1 -0.000026223 -0.000010738 0.000018000 33 6 -0.000265949 -0.000070918 -0.000103727 34 1 -0.000034087 -0.000092097 0.000043161 35 1 -0.000028231 0.000034640 -0.000012780 36 6 -0.000171740 0.000023414 0.000120346 37 1 0.000058369 0.000002592 -0.000005928 38 1 0.000018472 -0.000007574 0.000013425 39 1 -0.000006054 -0.000046186 -0.000080768 40 1 0.000053781 0.000021410 -0.000001516 41 1 0.000056158 -0.000041090 0.000029946 42 1 0.000038878 -0.000074080 0.000012435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824407 RMS 0.000131662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516240 RMS 0.000095395 Search for a local minimum. Step number 30 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 DE= -3.30D-05 DEPred=-9.35D-06 R= 3.54D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 2.5227D+00 5.0821D-01 Trust test= 3.54D+00 RLast= 1.69D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00239 0.00244 0.00269 0.00287 Eigenvalues --- 0.00307 0.00412 0.00753 0.00805 0.01155 Eigenvalues --- 0.01381 0.01419 0.01601 0.01670 0.01827 Eigenvalues --- 0.02370 0.03810 0.04413 0.04434 0.04752 Eigenvalues --- 0.04803 0.05104 0.05234 0.05336 0.05356 Eigenvalues --- 0.05371 0.05386 0.05395 0.05445 0.05460 Eigenvalues --- 0.05498 0.05539 0.05564 0.05592 0.05625 Eigenvalues --- 0.05654 0.05656 0.05753 0.05983 0.09128 Eigenvalues --- 0.09688 0.09739 0.09798 0.10819 0.11070 Eigenvalues --- 0.11118 0.11200 0.11276 0.12062 0.12920 Eigenvalues --- 0.12997 0.13138 0.13231 0.13447 0.13917 Eigenvalues --- 0.14125 0.14600 0.15137 0.15548 0.15728 Eigenvalues --- 0.15893 0.15918 0.15997 0.15998 0.16000 Eigenvalues --- 0.16005 0.16025 0.16031 0.16077 0.16091 Eigenvalues --- 0.16139 0.16187 0.16269 0.16413 0.16544 Eigenvalues --- 0.17104 0.17297 0.19768 0.22947 0.23047 Eigenvalues --- 0.24160 0.24556 0.25088 0.26788 0.28504 Eigenvalues --- 0.28591 0.28862 0.29549 0.30847 0.36287 Eigenvalues --- 0.37027 0.37155 0.37205 0.37215 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37238 0.37240 0.37244 Eigenvalues --- 0.37262 0.37266 0.37297 0.37313 0.37337 Eigenvalues --- 0.37365 0.37382 0.37518 0.37750 0.38657 Eigenvalues --- 0.40897 0.41614 0.42837 0.55625 0.58394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.03875154D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.01133 -2.50200 -0.40123 1.23848 -0.34659 Iteration 1 RMS(Cart)= 0.05962673 RMS(Int)= 0.00081282 Iteration 2 RMS(Cart)= 0.00140384 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76398 0.00004 0.00399 0.00019 0.00419 4.76817 R2 4.73210 0.00023 -0.00491 0.00073 -0.00419 4.72791 R3 3.96343 -0.00004 -0.00002 0.00014 0.00012 3.96354 R4 3.93915 0.00004 0.00111 -0.00026 0.00085 3.94000 R5 4.73899 0.00001 0.00238 0.00096 0.00334 4.74232 R6 4.77581 -0.00019 -0.00482 -0.00001 -0.00483 4.77098 R7 3.96413 0.00000 -0.00037 -0.00004 -0.00041 3.96373 R8 3.93393 -0.00041 -0.00451 -0.00087 -0.00538 3.92855 R9 2.07911 0.00002 -0.00011 0.00000 -0.00011 2.07899 R10 2.07868 -0.00005 0.00035 0.00000 0.00034 2.07903 R11 2.07615 -0.00005 -0.00032 0.00005 -0.00027 2.07587 R12 2.07869 0.00006 0.00017 0.00001 0.00018 2.07887 R13 2.07773 0.00003 0.00003 0.00007 0.00010 2.07783 R14 2.07591 -0.00003 -0.00015 0.00002 -0.00014 2.07577 R15 2.74069 -0.00013 -0.00034 0.00014 -0.00020 2.74050 R16 2.74438 -0.00045 -0.00109 0.00003 -0.00106 2.74332 R17 2.74353 0.00007 -0.00146 0.00026 -0.00121 2.74232 R18 2.73895 0.00005 0.00321 -0.00063 0.00258 2.74153 R19 2.07063 0.00001 0.00012 -0.00003 0.00009 2.07072 R20 2.06309 0.00000 -0.00010 -0.00008 -0.00018 2.06291 R21 2.87517 0.00004 -0.00031 0.00018 -0.00013 2.87504 R22 2.06780 -0.00002 -0.00005 -0.00001 -0.00006 2.06774 R23 2.06939 0.00001 0.00001 0.00001 0.00002 2.06941 R24 2.06637 0.00000 0.00001 0.00002 0.00004 2.06641 R25 2.06325 0.00001 0.00016 0.00011 0.00027 2.06352 R26 2.07037 -0.00012 0.00016 -0.00014 0.00001 2.07038 R27 2.87416 -0.00001 0.00006 -0.00015 -0.00009 2.87406 R28 2.06615 -0.00001 -0.00005 0.00002 -0.00003 2.06612 R29 2.06953 -0.00002 -0.00013 0.00007 -0.00006 2.06947 R30 2.06798 0.00000 0.00006 -0.00001 0.00005 2.06802 R31 2.06458 -0.00003 -0.00032 0.00006 -0.00026 2.06433 R32 2.06980 0.00011 -0.00007 0.00003 -0.00003 2.06977 R33 2.87552 -0.00001 -0.00024 0.00009 -0.00015 2.87537 R34 2.06818 -0.00003 -0.00016 0.00006 -0.00010 2.06808 R35 2.06567 0.00000 0.00011 0.00000 0.00011 2.06578 R36 2.07025 0.00000 -0.00001 0.00002 0.00001 2.07026 R37 2.06946 0.00007 0.00007 0.00000 0.00007 2.06952 R38 2.06701 -0.00001 -0.00011 0.00003 -0.00009 2.06692 R39 2.87476 -0.00003 -0.00006 0.00009 0.00002 2.87478 R40 2.06879 -0.00002 0.00026 -0.00010 0.00016 2.06895 R41 2.06937 0.00002 0.00007 -0.00007 0.00000 2.06937 R42 2.06564 0.00003 -0.00016 0.00017 0.00002 2.06566 A1 1.51051 0.00007 -0.00092 0.00039 -0.00051 1.51000 A2 2.16230 -0.00015 -0.00272 -0.00074 -0.00347 2.15883 A3 1.76640 0.00021 0.00458 0.00039 0.00497 1.77136 A4 2.23538 0.00006 0.00083 0.00111 0.00193 2.23731 A5 1.72278 0.00009 0.00302 0.00013 0.00315 1.72593 A6 1.96323 -0.00018 -0.00279 -0.00100 -0.00378 1.95945 A7 1.50681 0.00016 -0.00060 0.00038 -0.00020 1.50660 A8 2.23935 -0.00026 0.00394 -0.00045 0.00345 2.24280 A9 1.73826 0.00001 -0.00262 0.00071 -0.00191 1.73635 A10 2.18498 -0.00011 -0.00670 -0.00160 -0.00836 2.17662 A11 1.78514 -0.00005 0.00611 0.00181 0.00792 1.79306 A12 1.91696 0.00025 0.00095 -0.00007 0.00090 1.91786 A13 1.59185 -0.00009 -0.00229 -0.00081 -0.00302 1.58883 A14 1.59078 -0.00009 0.00117 -0.00071 0.00053 1.59131 A15 1.98002 -0.00013 -0.00216 -0.00035 -0.00251 1.97751 A16 1.97652 0.00007 -0.00170 0.00074 -0.00097 1.97555 A17 1.95479 -0.00002 0.00382 -0.00074 0.00309 1.95788 A18 1.85587 0.00003 -0.00040 0.00004 -0.00037 1.85550 A19 1.84116 0.00005 0.00068 0.00026 0.00095 1.84211 A20 1.84431 0.00000 -0.00015 0.00010 -0.00005 1.84426 A21 1.98602 -0.00006 -0.00178 -0.00030 -0.00208 1.98393 A22 1.96040 0.00002 0.00031 0.00027 0.00058 1.96097 A23 1.95978 0.00012 0.00172 0.00023 0.00194 1.96172 A24 1.85209 -0.00001 -0.00013 0.00003 -0.00010 1.85199 A25 1.84498 -0.00003 -0.00035 -0.00012 -0.00046 1.84452 A26 1.85022 -0.00004 0.00024 -0.00012 0.00011 1.85033 A27 2.20747 0.00013 -0.00194 0.00062 -0.00133 2.20615 A28 2.05083 -0.00005 0.00294 -0.00060 0.00233 2.05316 A29 2.01672 -0.00008 -0.00020 -0.00004 -0.00025 2.01647 A30 2.07766 -0.00020 0.00021 -0.00021 0.00001 2.07767 A31 2.19193 -0.00032 -0.00233 0.00054 -0.00178 2.19016 A32 2.01153 0.00052 0.00166 -0.00009 0.00158 2.01311 A33 1.88992 0.00002 -0.00004 0.00053 0.00050 1.89042 A34 1.83806 -0.00004 0.00115 -0.00084 0.00031 1.83837 A35 1.95362 0.00005 -0.00066 0.00005 -0.00061 1.95301 A36 1.89250 0.00001 -0.00067 0.00021 -0.00046 1.89204 A37 1.95013 -0.00003 -0.00030 0.00046 0.00016 1.95028 A38 1.93507 -0.00001 0.00058 -0.00046 0.00012 1.93519 A39 1.95462 0.00000 -0.00042 -0.00004 -0.00045 1.95416 A40 1.91174 -0.00001 0.00006 0.00015 0.00022 1.91196 A41 1.93186 0.00003 0.00011 -0.00006 0.00006 1.93192 A42 1.88263 0.00000 0.00015 0.00002 0.00017 1.88280 A43 1.89355 -0.00002 0.00023 -0.00009 0.00014 1.89370 A44 1.88758 -0.00001 -0.00013 0.00001 -0.00012 1.88746 A45 1.83904 0.00000 -0.00050 0.00034 -0.00016 1.83888 A46 1.88938 0.00010 0.00109 -0.00053 0.00056 1.88994 A47 1.95426 -0.00011 0.00107 -0.00027 0.00079 1.95506 A48 1.88980 -0.00002 -0.00101 0.00034 -0.00067 1.88913 A49 1.93402 0.00006 -0.00044 -0.00003 -0.00047 1.93356 A50 1.95259 -0.00003 -0.00026 0.00017 -0.00008 1.95251 A51 1.92994 0.00002 -0.00008 0.00014 0.00007 1.93001 A52 1.91083 0.00006 0.00092 -0.00050 0.00042 1.91125 A53 1.95607 -0.00011 -0.00121 0.00034 -0.00087 1.95519 A54 1.88858 -0.00002 0.00007 -0.00001 0.00006 1.88864 A55 1.89472 0.00004 0.00033 0.00013 0.00045 1.89518 A56 1.88188 0.00002 0.00001 -0.00011 -0.00011 1.88177 A57 1.83877 -0.00016 -0.00282 0.00126 -0.00156 1.83720 A58 1.89319 -0.00011 0.00006 -0.00030 -0.00024 1.89294 A59 1.94650 0.00044 -0.00082 0.00045 -0.00036 1.94614 A60 1.87917 0.00006 0.00182 -0.00033 0.00149 1.88066 A61 1.94880 -0.00008 0.00149 -0.00062 0.00087 1.94967 A62 1.95234 -0.00015 0.00016 -0.00039 -0.00023 1.95211 A63 1.95033 0.00005 0.00022 0.00054 0.00076 1.95109 A64 1.92651 0.00000 0.00061 -0.00026 0.00034 1.92685 A65 1.91422 0.00003 0.00027 -0.00027 0.00000 1.91421 A66 1.89381 0.00000 -0.00048 -0.00010 -0.00058 1.89323 A67 1.87915 -0.00006 -0.00010 -0.00027 -0.00037 1.87878 A68 1.89850 -0.00002 -0.00056 0.00037 -0.00019 1.89831 A69 1.89471 -0.00001 -0.00013 -0.00005 -0.00018 1.89453 A70 1.83972 0.00005 -0.00042 0.00025 -0.00017 1.83956 A71 1.95056 -0.00014 0.00018 -0.00050 -0.00032 1.95024 A72 1.87584 -0.00001 0.00068 -0.00010 0.00057 1.87641 A73 1.95440 0.00009 -0.00036 0.00012 -0.00024 1.95416 A74 1.94335 0.00002 0.00006 0.00030 0.00036 1.94371 A75 1.94821 0.00006 -0.00028 0.00023 -0.00004 1.94817 A76 1.91230 -0.00001 0.00029 -0.00005 0.00024 1.91254 A77 1.93070 -0.00011 0.00101 -0.00041 0.00060 1.93130 A78 1.88064 -0.00003 -0.00097 0.00044 -0.00053 1.88011 A79 1.89525 0.00005 -0.00082 0.00025 -0.00058 1.89467 A80 1.89532 0.00004 0.00074 -0.00046 0.00029 1.89560 D1 -0.28805 0.00010 -0.00389 -0.00123 -0.00512 -0.29317 D2 2.06344 0.00017 -0.00518 0.00017 -0.00500 2.05844 D3 -2.00199 0.00001 -0.00664 -0.00143 -0.00808 -2.01008 D4 0.28576 -0.00009 0.00432 0.00128 0.00561 0.29137 D5 -2.00902 0.00001 0.00857 0.00127 0.00984 -1.99918 D6 2.04541 0.00013 0.00873 0.00173 0.01047 2.05587 D7 1.31822 -0.00001 -0.02846 -0.00976 -0.03823 1.27999 D8 -2.86019 -0.00006 -0.02972 -0.00974 -0.03946 -2.89966 D9 -0.77673 -0.00002 -0.02800 -0.00955 -0.03755 -0.81429 D10 -2.94514 0.00001 -0.03234 -0.00874 -0.04108 -2.98621 D11 -0.84037 -0.00004 -0.03360 -0.00872 -0.04231 -0.88268 D12 1.24309 0.00000 -0.03188 -0.00853 -0.04040 1.20269 D13 -0.81286 0.00000 -0.02997 -0.00862 -0.03860 -0.85147 D14 1.29191 -0.00005 -0.03123 -0.00860 -0.03984 1.25207 D15 -2.90782 -0.00001 -0.02951 -0.00842 -0.03792 -2.94574 D16 1.90783 0.00007 -0.01119 -0.00244 -0.01361 1.89422 D17 -1.37753 0.00005 -0.00420 -0.00265 -0.00682 -1.38435 D18 0.36883 -0.00005 -0.01150 -0.00293 -0.01444 0.35439 D19 -2.91653 -0.00007 -0.00451 -0.00313 -0.00765 -2.92418 D20 -2.03303 -0.00008 -0.01301 -0.00377 -0.01680 -2.04983 D21 0.96479 -0.00010 -0.00602 -0.00398 -0.01000 0.95479 D22 0.28540 -0.00008 0.00382 0.00127 0.00510 0.29051 D23 -2.04038 0.00009 0.01154 0.00347 0.01504 -2.02534 D24 2.06301 -0.00010 0.01001 0.00314 0.01316 2.07617 D25 -0.28738 0.00009 -0.00445 -0.00124 -0.00569 -0.29307 D26 2.07981 -0.00018 -0.00389 -0.00251 -0.00636 2.07345 D27 -2.01581 0.00005 -0.00144 -0.00200 -0.00345 -2.01927 D28 -3.11646 -0.00013 -0.05711 -0.01752 -0.07463 3.09209 D29 -0.99890 -0.00013 -0.06062 -0.01718 -0.07778 -1.07669 D30 1.08472 -0.00009 -0.05926 -0.01707 -0.07631 1.00840 D31 1.12097 0.00004 -0.05229 -0.01564 -0.06795 1.05302 D32 -3.04465 0.00004 -0.05580 -0.01530 -0.07111 -3.11576 D33 -0.96103 0.00008 -0.05444 -0.01519 -0.06964 -1.03068 D34 -1.00965 -0.00006 -0.05663 -0.01689 -0.07351 -1.08316 D35 1.10791 -0.00006 -0.06014 -0.01654 -0.07667 1.03125 D36 -3.09165 -0.00003 -0.05878 -0.01643 -0.07520 3.11634 D37 2.35780 -0.00004 0.04198 0.01060 0.05258 2.41038 D38 -0.71144 -0.00007 0.04930 0.00644 0.05571 -0.65573 D39 -2.38416 0.00012 0.04180 0.01144 0.05323 -2.33093 D40 0.82978 0.00009 0.04911 0.00729 0.05637 0.88614 D41 -0.03024 0.00012 0.03835 0.01070 0.04910 0.01886 D42 -3.09949 0.00008 0.04567 0.00654 0.05223 -3.04725 D43 -2.59962 -0.00005 0.00094 -0.00238 -0.00144 -2.60106 D44 -0.57797 -0.00005 0.00072 -0.00231 -0.00159 -0.57956 D45 1.52624 -0.00006 0.00178 -0.00337 -0.00159 1.52465 D46 0.68330 -0.00003 -0.00617 -0.00213 -0.00830 0.67500 D47 2.70495 -0.00003 -0.00639 -0.00206 -0.00845 2.69650 D48 -1.47403 -0.00004 -0.00532 -0.00312 -0.00845 -1.48248 D49 -2.36988 0.00002 -0.00621 0.00001 -0.00620 -2.37608 D50 -0.36437 0.00003 -0.00570 0.00000 -0.00570 -0.37007 D51 1.74923 0.00000 -0.00579 0.00024 -0.00555 1.74368 D52 0.64368 0.00002 -0.00015 -0.00011 -0.00026 0.64342 D53 2.64919 0.00003 0.00036 -0.00012 0.00023 2.64942 D54 -1.52040 0.00000 0.00027 0.00011 0.00039 -1.52002 D55 0.50904 -0.00003 -0.00413 -0.00126 -0.00538 0.50366 D56 2.52782 -0.00001 -0.00503 -0.00095 -0.00598 2.52184 D57 -1.59487 -0.00004 -0.00388 -0.00129 -0.00516 -1.60002 D58 -2.69759 -0.00003 -0.01083 0.00251 -0.00834 -2.70592 D59 -0.67881 -0.00001 -0.01173 0.00281 -0.00893 -0.68774 D60 1.48169 -0.00004 -0.01058 0.00248 -0.00811 1.47358 D61 0.41254 0.00001 -0.01384 0.00346 -0.01039 0.40216 D62 2.42071 -0.00005 -0.01313 0.00357 -0.00956 2.41115 D63 -1.70479 -0.00003 -0.01342 0.00317 -0.01025 -1.71505 D64 -2.65912 0.00000 -0.00675 -0.00056 -0.00730 -2.66643 D65 -0.65096 -0.00006 -0.00603 -0.00045 -0.00648 -0.65743 D66 1.50673 -0.00003 -0.00633 -0.00085 -0.00717 1.49956 D67 1.06026 0.00002 -0.00177 0.00097 -0.00079 1.05947 D68 -3.13501 0.00002 -0.00180 0.00108 -0.00072 -3.13573 D69 -1.05522 0.00003 -0.00186 0.00115 -0.00070 -1.05592 D70 -1.06281 -0.00002 -0.00103 -0.00008 -0.00111 -1.06393 D71 1.02509 -0.00003 -0.00106 0.00002 -0.00104 1.02405 D72 3.10489 -0.00002 -0.00112 0.00010 -0.00102 3.10386 D73 3.10707 -0.00001 -0.00037 -0.00035 -0.00072 3.10636 D74 -1.08820 -0.00001 -0.00040 -0.00024 -0.00064 -1.08885 D75 0.99159 0.00000 -0.00046 -0.00016 -0.00063 0.99096 D76 1.05586 -0.00003 0.00670 0.00100 0.00770 1.06356 D77 3.13513 -0.00001 0.00732 0.00076 0.00808 -3.13997 D78 -1.06077 -0.00001 0.00717 0.00050 0.00767 -1.05310 D79 -0.99190 0.00000 0.00694 0.00076 0.00770 -0.98420 D80 1.08737 0.00002 0.00755 0.00053 0.00808 1.09545 D81 -3.10853 0.00001 0.00740 0.00027 0.00767 -3.10086 D82 -3.10271 0.00000 0.00871 0.00023 0.00894 -3.09377 D83 -1.02344 0.00003 0.00932 0.00000 0.00932 -1.01412 D84 1.06385 0.00002 0.00917 -0.00026 0.00891 1.07276 D85 -1.08458 -0.00004 -0.00795 -0.00072 -0.00867 -1.09325 D86 1.02460 -0.00001 -0.00799 -0.00066 -0.00866 1.01595 D87 3.11613 -0.00002 -0.00814 -0.00054 -0.00868 3.10745 D88 -3.13663 -0.00007 -0.00484 -0.00219 -0.00703 3.13953 D89 -1.02744 -0.00003 -0.00488 -0.00213 -0.00702 -1.03446 D90 1.06408 -0.00004 -0.00503 -0.00201 -0.00704 1.05704 D91 1.03920 0.00002 -0.00834 -0.00106 -0.00940 1.02980 D92 -3.13480 0.00006 -0.00838 -0.00100 -0.00939 3.13900 D93 -1.04328 0.00005 -0.00853 -0.00088 -0.00941 -1.05269 D94 1.09414 0.00000 -0.00378 0.00003 -0.00376 1.09038 D95 -3.10731 0.00000 -0.00498 0.00069 -0.00429 -3.11160 D96 -1.01833 -0.00003 -0.00324 -0.00016 -0.00341 -1.02174 D97 -1.03602 0.00005 -0.00349 0.00037 -0.00312 -1.03914 D98 1.04571 0.00005 -0.00468 0.00103 -0.00365 1.04206 D99 3.13469 0.00001 -0.00295 0.00018 -0.00277 3.13193 D100 -3.13673 -0.00002 -0.00415 0.00021 -0.00394 -3.14066 D101 -1.05499 -0.00002 -0.00535 0.00088 -0.00447 -1.05946 D102 1.03399 -0.00005 -0.00361 0.00002 -0.00359 1.03040 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.251413 0.001800 NO RMS Displacement 0.059588 0.001200 NO Predicted change in Energy=-1.285568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.247110 -2.418079 0.212813 2 12 0 -2.975352 -0.146471 -0.324965 3 17 0 -0.472211 0.025506 -0.374377 4 17 0 -2.639604 -2.307671 0.936209 5 6 0 -4.333780 0.118017 -1.901125 6 1 0 -5.378846 -0.065406 -1.610371 7 1 0 -4.305933 1.129982 -2.331856 8 1 0 -4.136556 -0.566026 -2.737724 9 6 0 0.666272 -3.835165 -1.034887 10 8 0 0.661179 -2.313049 2.086585 11 8 0 -3.382196 1.212505 1.194734 12 6 0 0.040859 -2.616147 3.361905 13 1 0 0.503298 -1.984337 4.128518 14 1 0 -1.003496 -2.317531 3.253099 15 6 0 0.149051 -4.093551 3.708664 16 1 0 1.190360 -4.420338 3.787164 17 1 0 -0.335388 -4.280020 4.672905 18 1 0 -0.350595 -4.705462 2.952588 19 6 0 -4.498309 2.127249 1.041624 20 1 0 -5.216114 1.603989 0.406526 21 1 0 -4.956742 2.277872 2.025235 22 6 0 -4.074424 3.442658 0.406705 23 1 0 -3.664669 3.272668 -0.592597 24 1 0 -4.944899 4.100412 0.312336 25 1 0 -3.323504 3.965090 1.007361 26 6 0 -2.584802 1.400706 2.391996 27 1 0 -1.588376 1.034499 2.134409 28 1 0 -2.504927 2.474945 2.590124 29 6 0 -3.171896 0.648443 3.577165 30 1 0 -4.169360 1.015677 3.837686 31 1 0 -3.243369 -0.419171 3.353333 32 1 0 -2.529153 0.782402 4.454168 33 6 0 2.091501 -2.068433 2.128844 34 1 0 2.538450 -2.741984 2.867701 35 1 0 2.465972 -2.364407 1.144721 36 6 0 2.405165 -0.609707 2.425489 37 1 0 2.032886 -0.309196 3.410263 38 1 0 3.489768 -0.458856 2.418871 39 1 0 1.957702 0.042128 1.670669 40 1 0 1.762243 -3.748322 -1.073669 41 1 0 0.452873 -4.867361 -0.721808 42 1 0 0.325237 -3.757657 -2.076175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.590643 0.000000 3 Cl 2.523207 2.509529 0.000000 4 Cl 2.501903 2.524692 3.443682 0.000000 5 C 5.253702 2.097513 4.153461 4.099348 0.000000 6 H 5.932435 2.726834 5.060732 4.360764 1.100156 7 H 5.961386 2.725324 4.443987 5.027361 1.100173 8 H 5.221452 2.710318 4.400312 4.332663 1.098503 9 C 2.097417 5.231814 4.078873 4.140927 6.432615 10 O 2.084956 4.871755 3.579071 3.495506 6.838240 11 O 4.896333 2.078900 3.512704 3.606926 3.418737 12 C 3.168428 5.365616 4.604496 3.628228 7.369708 13 H 4.010484 5.942413 5.026644 4.491460 8.010856 14 H 3.134576 4.626474 4.350940 2.836358 6.602175 15 C 3.896809 6.450698 5.832995 4.318851 8.324831 16 H 4.341814 7.247669 6.312536 5.221105 9.136160 17 H 4.833946 7.002453 6.635611 4.812740 8.862716 18 H 3.570602 6.198073 5.784942 3.880045 7.917717 19 C 6.278505 3.058883 4.757294 4.809824 3.567051 20 H 6.395745 2.936018 5.060241 4.713815 2.883033 21 H 6.893291 3.914944 5.562582 5.251886 4.524307 22 C 7.002439 3.824283 5.026226 5.950240 4.055439 23 H 6.686777 3.498184 4.558888 5.876068 3.480198 24 H 8.035537 4.724541 6.089448 6.838650 4.596994 25 H 7.130242 4.336039 5.055630 6.310333 4.927466 26 C 4.979634 3.150899 3.742598 3.984266 4.809897 27 H 4.172747 3.060542 2.925389 3.702818 4.966158 28 H 5.889909 3.948527 4.349708 5.062310 5.391765 29 C 5.410803 3.987121 4.826079 3.999574 5.625210 30 H 6.349364 4.483738 5.691294 4.669407 5.810919 31 H 4.778709 3.698117 4.666142 3.126252 5.393226 32 H 5.782723 4.888968 5.302712 4.683672 6.639867 33 C 3.043440 5.948792 4.150099 4.884974 7.893381 34 H 3.861695 6.879812 5.218635 5.543603 8.840184 35 H 2.869172 6.056998 4.080718 5.110147 7.853422 36 C 3.898808 6.060491 4.064731 5.527271 8.041303 37 H 4.457517 6.249869 4.550938 5.652169 8.302277 38 H 4.761250 7.030220 4.871767 6.571575 8.955615 39 H 3.610977 5.324767 3.175998 5.214998 7.235068 40 H 2.731682 5.998225 4.441123 5.048895 7.266000 41 H 2.713389 5.847822 4.991657 4.343323 7.011193 42 H 2.713211 5.196276 4.224258 4.468467 6.062832 6 7 8 9 10 6 H 0.000000 7 H 1.760862 0.000000 8 H 1.750665 1.752102 0.000000 9 C 7.147427 7.145463 6.054261 0.000000 10 O 7.429757 7.486608 7.024550 3.472816 0.000000 11 O 3.672640 3.646497 4.381376 6.843996 5.438181 12 C 7.784793 8.083749 7.671979 4.605315 1.450209 13 H 8.439003 8.635052 8.407445 5.487520 2.074239 14 H 6.918750 7.347324 6.983824 4.845427 2.032711 15 C 8.664625 9.144401 8.506808 4.778657 2.462438 16 H 9.552659 9.922586 9.263148 4.885620 2.759106 17 H 9.092799 9.700517 9.119213 5.812066 3.398701 18 H 8.223991 8.810361 7.990499 4.206114 2.738117 19 C 3.551924 3.523055 4.654897 8.156910 6.886836 20 H 2.623211 2.924355 3.969977 8.140303 7.260052 21 H 4.345890 4.552521 5.607694 8.851658 7.255436 22 C 4.251662 3.591905 5.095178 8.804493 7.640425 23 H 3.888059 2.833257 4.422648 8.335104 7.555872 24 H 4.608596 4.027839 5.633110 9.811913 8.701067 25 H 5.227031 4.489251 5.934453 8.996281 7.513817 26 C 5.096579 5.034915 5.708766 7.051763 4.941826 27 H 5.440665 5.228935 5.726481 6.232295 4.033468 28 H 5.688317 5.410956 6.347888 7.938180 5.762176 29 C 5.682494 6.036095 6.502562 7.490347 5.068010 30 H 5.684446 6.172113 6.763052 8.405711 6.122163 31 H 5.415143 5.987511 6.157947 6.797851 4.520721 32 H 6.754122 7.023381 7.491683 7.852541 5.036416 33 C 8.590689 8.429405 8.045459 3.893818 1.451705 34 H 9.481602 9.427253 8.983946 4.464336 2.078046 35 H 8.626535 8.375920 7.867714 3.186337 2.036425 36 C 8.784945 8.408192 8.333954 5.039994 2.461243 37 H 8.955444 8.673166 8.713537 5.836048 2.765707 38 H 9.748943 9.266432 9.206670 5.594644 3.398435 39 H 8.037519 7.512440 7.546109 4.901145 2.720444 40 H 8.052768 7.886929 6.905933 1.100090 3.641368 41 H 7.606396 7.823466 6.605169 1.099539 3.801970 42 H 6.810745 6.738110 5.525554 1.098449 4.419085 11 12 13 14 15 11 O 0.000000 12 C 5.574273 0.000000 13 H 5.824427 1.095778 0.000000 14 H 4.728239 1.091644 1.774205 0.000000 15 C 6.851554 1.521404 2.179576 2.165676 0.000000 16 H 7.704407 2.181124 2.553953 3.085454 1.094201 17 H 7.179731 2.151454 2.503979 2.512683 1.095086 18 H 6.877717 2.164720 3.084877 2.493752 1.093496 19 C 1.451174 6.963301 7.172875 6.071278 8.210324 20 H 2.034155 7.360678 7.709798 6.420861 8.494179 21 H 2.074592 7.121385 7.238941 6.184944 8.336552 22 C 2.464498 7.897967 8.016215 7.121259 9.248520 23 H 2.742008 8.002947 8.203473 7.288452 9.343794 24 H 3.400099 8.903360 9.015003 8.085342 10.228608 25 H 2.759579 7.757286 7.731863 7.063788 9.181360 26 C 1.450756 4.895909 4.900039 4.131261 6.276498 27 H 2.032847 4.181910 4.179108 3.581851 5.638602 28 H 2.076167 5.744205 5.594754 5.065734 7.172160 29 C 2.457309 4.585377 4.554402 3.688358 5.790725 30 H 2.764700 5.580543 5.560432 4.634082 6.691004 31 H 2.709463 3.951320 4.133785 2.937831 5.013566 32 H 3.396554 4.398652 4.117846 3.657839 5.612796 33 C 6.449688 2.454702 2.555025 3.302273 3.220255 34 H 7.313744 2.549124 2.511081 3.588045 2.871093 35 H 6.855499 3.295520 3.591599 4.060131 3.864177 36 C 6.191023 3.239231 2.899484 3.901355 4.344393 37 H 6.045433 3.048366 2.379417 3.643862 4.237832 38 H 7.177454 4.175906 3.764171 4.933561 5.102446 39 H 5.487331 3.687952 3.501838 4.103750 4.952623 40 H 7.498047 4.890736 5.635542 5.330797 5.058881 41 H 7.439467 4.681285 5.642697 4.941916 4.507790 42 H 7.010450 5.563867 6.455585 5.678085 5.797260 16 17 18 19 20 16 H 0.000000 17 H 1.769783 0.000000 18 H 1.775487 1.772208 0.000000 19 C 9.097794 8.459859 8.218349 0.000000 20 H 9.421473 8.754715 8.364502 1.091969 0.000000 21 H 9.260523 8.448255 8.416860 1.095600 1.772459 22 C 10.048490 9.582307 9.313446 1.520888 2.164292 23 H 10.096333 9.790439 9.338200 2.162779 2.487914 24 H 11.059793 10.511603 10.277256 2.150506 2.512879 25 H 9.920568 9.505097 9.370196 2.181513 3.085089 26 C 7.076927 6.521737 6.526196 2.452117 3.302608 27 H 6.340995 6.021466 5.928632 3.294844 4.058373 28 H 7.914100 7.394216 7.505383 2.548002 3.588482 29 C 6.690734 5.791042 6.083925 3.221057 3.891638 30 H 7.634095 6.591004 6.935258 3.026841 3.635198 31 H 5.987946 5.010367 5.186621 3.661028 4.082716 32 H 6.430255 5.521646 6.092415 4.163130 4.927289 33 C 3.015550 4.153691 3.687317 7.887420 8.357889 34 H 2.340862 3.726025 3.494142 8.749855 9.223781 35 H 3.582813 4.895434 4.084357 8.287750 8.677992 36 C 4.225023 5.102225 4.964600 7.554069 8.189051 37 H 4.213478 4.792748 5.021714 7.362284 8.076554 38 H 4.780465 5.857797 5.750383 8.508473 9.170455 39 H 4.998197 5.740439 5.432417 6.813479 7.449906 40 H 4.940279 6.140511 4.646606 8.842585 8.918278 41 H 4.590703 5.483544 3.764699 8.749198 8.676919 42 H 5.963751 6.801423 5.161737 8.223100 8.100470 21 22 23 24 25 21 H 0.000000 22 C 2.180563 0.000000 23 H 3.084172 1.093343 0.000000 24 H 2.501163 1.095114 1.772866 0.000000 25 H 2.559344 1.094351 1.776431 1.769264 0.000000 26 C 2.555393 3.214020 3.684854 4.145294 3.006486 27 H 3.592185 3.868414 4.093526 4.897553 3.587376 28 H 2.523754 2.857815 3.480097 3.712671 2.322873 29 C 2.872142 4.321343 4.951393 5.071365 4.198454 30 H 2.344800 4.203675 4.997612 4.748173 4.174356 31 H 3.460279 4.928183 5.420104 5.706969 4.973102 32 H 3.745575 5.083973 5.741137 5.830934 4.758253 33 C 8.281234 8.447279 8.310661 9.532328 8.184339 34 H 9.060166 9.382771 9.307436 10.456997 9.099901 35 H 8.799019 8.777439 8.507622 9.869537 8.579011 36 C 7.918080 7.904570 7.811821 8.981875 7.467094 37 H 7.580642 7.771551 7.830374 8.816535 7.261843 38 H 8.887528 8.745720 8.612732 9.816721 8.245261 39 H 7.275562 7.039016 6.868028 8.121616 6.612166 40 H 9.542693 9.379146 8.886906 10.416784 9.470598 41 H 9.373609 9.530287 9.123098 10.517907 9.760289 42 H 9.008244 8.795808 8.218626 9.758512 9.080876 26 27 28 29 30 26 C 0.000000 27 H 1.092394 0.000000 28 H 1.095273 1.767096 0.000000 29 C 1.521579 2.176723 2.180643 0.000000 30 H 2.179241 3.092408 2.540907 1.094379 0.000000 31 H 2.160979 2.517526 3.082806 1.093165 1.775062 32 H 2.153590 2.515929 2.517925 1.095536 1.767695 33 C 5.828549 4.813492 6.479369 6.097737 7.185420 34 H 6.605746 5.641828 7.261477 6.678801 7.749555 35 H 6.422000 5.382358 7.086491 6.839562 7.918627 36 C 5.379838 4.328569 5.800965 5.832059 6.918132 37 H 5.028288 4.067783 5.386634 5.294780 6.356559 38 H 6.352880 5.300808 6.676293 6.851680 7.927769 39 H 4.795872 3.711404 5.165177 5.505917 6.571503 40 H 7.577607 6.662866 8.388157 8.081307 9.055441 41 H 7.629673 6.867068 8.580614 7.876815 8.761516 42 H 7.419001 6.660006 8.284292 7.975205 8.829488 31 32 33 34 35 31 H 0.000000 32 H 1.779248 0.000000 33 C 5.716667 5.906339 0.000000 34 H 6.249858 6.373286 1.095145 0.000000 35 H 6.423277 6.768022 1.093768 1.765355 0.000000 36 C 5.727402 5.513710 1.521271 2.181724 2.173255 37 H 5.277709 4.805572 2.177243 2.543310 3.089359 38 H 6.797788 6.473837 2.151744 2.513787 2.510526 39 H 5.485917 5.331767 2.163861 3.085682 2.515227 40 H 7.465772 8.336698 3.631326 4.141209 2.707713 41 H 7.074982 8.222107 4.318023 4.663844 3.715007 42 H 7.304792 8.450151 4.863677 5.511063 4.110725 36 37 38 39 40 36 C 0.000000 37 H 1.094841 0.000000 38 H 1.095063 1.768547 0.000000 39 H 1.093099 1.776308 1.777081 0.000000 40 H 4.744298 5.657427 5.099290 4.683706 0.000000 41 H 5.643097 6.351954 6.206570 5.664939 1.757983 42 H 5.873727 6.701414 6.411066 5.580514 1.752168 41 42 41 H 0.000000 42 H 1.755575 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.741909 -1.314424 -0.006413 2 12 0 -1.838063 -1.150263 0.216231 3 17 0 -0.154090 -0.973483 -1.635989 4 17 0 0.094716 -0.755023 1.791738 5 6 0 -3.327213 -2.601245 0.493076 6 1 0 -3.899536 -2.465608 1.422803 7 1 0 -4.064717 -2.626313 -0.322913 8 1 0 -2.911639 -3.616587 0.548656 9 6 0 3.070239 -2.935469 -0.089537 10 8 0 2.725733 0.520044 -0.124121 11 8 0 -2.704689 0.733902 0.072335 12 6 0 2.747575 1.551857 0.894697 13 1 0 2.827951 2.525024 0.397488 14 1 0 1.773694 1.494455 1.384541 15 6 0 3.872003 1.336286 1.896625 16 1 0 4.855813 1.355011 1.418040 17 1 0 3.849260 2.131159 2.649534 18 1 0 3.753887 0.377854 2.409644 19 6 0 -4.145478 0.857742 0.193568 20 1 0 -4.453880 0.030288 0.835910 21 1 0 -4.367299 1.796379 0.713277 22 6 0 -4.840050 0.780232 -1.157232 23 1 0 -4.643956 -0.183187 -1.635530 24 1 0 -5.921783 0.879546 -1.018431 25 1 0 -4.514487 1.577543 -1.832442 26 6 0 -1.999065 1.964456 -0.231845 27 1 0 -1.092928 1.654073 -0.757109 28 1 0 -2.606748 2.548922 -0.930948 29 6 0 -1.676573 2.749349 1.031145 30 1 0 -2.583514 3.062766 1.557352 31 1 0 -1.072631 2.144015 1.712199 32 1 0 -1.114778 3.653034 0.770495 33 6 0 3.606547 0.740339 -1.256853 34 1 0 4.529389 1.206046 -0.895159 35 1 0 3.863332 -0.257644 -1.623485 36 6 0 2.935403 1.572656 -2.339017 37 1 0 2.677350 2.573053 -1.976673 38 1 0 3.617933 1.691086 -3.187126 39 1 0 2.023105 1.084112 -2.691017 40 1 0 3.796311 -2.869721 -0.913366 41 1 0 3.662135 -3.038785 0.831316 42 1 0 2.552273 -3.894458 -0.226072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4463160 0.2014486 0.1829615 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 946.4808969414 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8486 LenP2D= 22970. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.48D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003133 0.000188 0.000511 Ang= -0.36 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003856484 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8486 LenP2D= 22970. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000242326 0.000015638 -0.000089840 2 12 -0.000141312 0.000147099 0.000484127 3 17 0.000054229 -0.000114677 -0.000288239 4 17 -0.000376285 -0.000093468 0.000143135 5 6 0.000167632 0.000221575 -0.000246354 6 1 0.000003245 -0.000073543 0.000053142 7 1 -0.000073929 -0.000088231 -0.000014723 8 1 0.000057796 -0.000009968 0.000035210 9 6 0.000051933 0.000156560 0.000038964 10 8 -0.000071835 0.000055209 0.000068275 11 8 0.000803288 0.000234864 0.000237969 12 6 0.000129899 0.000118640 0.000014489 13 1 0.000036417 -0.000055270 -0.000020271 14 1 -0.000040279 -0.000000138 0.000009960 15 6 -0.000070061 -0.000036064 0.000009919 16 1 0.000000331 -0.000014088 -0.000008599 17 1 0.000006376 0.000009869 0.000006247 18 1 0.000013946 0.000004466 0.000005503 19 6 -0.000488920 -0.000057926 0.000026356 20 1 0.000020597 -0.000001535 0.000002817 21 1 0.000045384 0.000033727 -0.000142699 22 6 0.000056737 0.000042673 -0.000030129 23 1 0.000018472 -0.000018256 0.000031917 24 1 0.000004942 0.000003700 -0.000005611 25 1 -0.000052348 -0.000008602 0.000001921 26 6 -0.000537034 -0.000416665 -0.000510772 27 1 -0.000016885 -0.000011565 0.000080743 28 1 0.000100333 0.000069697 0.000040324 29 6 0.000113716 0.000046954 0.000099903 30 1 0.000021598 -0.000021151 0.000086375 31 1 0.000025885 0.000003765 -0.000012442 32 1 -0.000022830 0.000023611 -0.000001933 33 6 -0.000110048 -0.000015216 -0.000134702 34 1 -0.000010204 -0.000102627 0.000015183 35 1 0.000021222 0.000039273 -0.000005542 36 6 -0.000107684 0.000052079 0.000237339 37 1 0.000048097 -0.000045007 -0.000051515 38 1 0.000018781 0.000000281 -0.000054223 39 1 0.000001628 -0.000017019 -0.000107155 40 1 0.000020799 0.000002351 -0.000021597 41 1 0.000037763 -0.000042451 0.000007938 42 1 -0.000003721 -0.000038564 0.000008588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803288 RMS 0.000149653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433640 RMS 0.000089280 Search for a local minimum. Step number 31 out of a maximum of 50 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 28 29 30 31 DE= -4.23D-05 DEPred=-1.29D-05 R= 3.29D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.5227D+00 8.7240D-01 Trust test= 3.29D+00 RLast= 2.91D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00239 0.00244 0.00273 0.00287 Eigenvalues --- 0.00308 0.00411 0.00756 0.00806 0.01147 Eigenvalues --- 0.01367 0.01426 0.01640 0.01655 0.01812 Eigenvalues --- 0.02088 0.03821 0.04410 0.04437 0.04733 Eigenvalues --- 0.04803 0.05133 0.05220 0.05322 0.05361 Eigenvalues --- 0.05373 0.05391 0.05398 0.05443 0.05465 Eigenvalues --- 0.05497 0.05525 0.05570 0.05581 0.05615 Eigenvalues --- 0.05631 0.05669 0.05765 0.05984 0.09168 Eigenvalues --- 0.09686 0.09739 0.09810 0.10487 0.11068 Eigenvalues --- 0.11106 0.11270 0.11361 0.12042 0.12918 Eigenvalues --- 0.12995 0.13152 0.13219 0.13628 0.13734 Eigenvalues --- 0.14223 0.14454 0.15071 0.15564 0.15721 Eigenvalues --- 0.15815 0.15909 0.15997 0.15997 0.16002 Eigenvalues --- 0.16005 0.16025 0.16029 0.16075 0.16090 Eigenvalues --- 0.16122 0.16196 0.16276 0.16484 0.16607 Eigenvalues --- 0.17087 0.17245 0.19357 0.22859 0.22993 Eigenvalues --- 0.24087 0.24641 0.25538 0.26821 0.28504 Eigenvalues --- 0.28594 0.28854 0.29551 0.30889 0.36187 Eigenvalues --- 0.37037 0.37161 0.37209 0.37215 0.37224 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37238 0.37242 0.37244 Eigenvalues --- 0.37265 0.37268 0.37300 0.37319 0.37340 Eigenvalues --- 0.37359 0.37380 0.37516 0.37696 0.38690 Eigenvalues --- 0.41421 0.42520 0.43252 0.54158 0.56350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.91911711D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70835 -0.99679 -0.10636 0.55307 -0.15826 Iteration 1 RMS(Cart)= 0.03199640 RMS(Int)= 0.00025578 Iteration 2 RMS(Cart)= 0.00039224 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76817 -0.00007 0.00127 -0.00066 0.00061 4.76878 R2 4.72791 0.00035 0.00000 0.00071 0.00069 4.72861 R3 3.96354 -0.00003 -0.00015 0.00019 0.00004 3.96359 R4 3.94000 -0.00008 0.00078 -0.00040 0.00037 3.94037 R5 4.74232 -0.00004 0.00200 0.00048 0.00249 4.74482 R6 4.77098 0.00005 -0.00275 0.00001 -0.00273 4.76825 R7 3.96373 0.00004 -0.00020 0.00045 0.00024 3.96397 R8 3.92855 -0.00014 -0.00473 -0.00008 -0.00482 3.92374 R9 2.07899 0.00002 0.00003 -0.00006 -0.00002 2.07897 R10 2.07903 -0.00008 0.00002 -0.00007 -0.00005 2.07898 R11 2.07587 -0.00001 -0.00014 0.00001 -0.00013 2.07574 R12 2.07887 0.00002 0.00020 -0.00002 0.00018 2.07905 R13 2.07783 0.00003 0.00014 0.00001 0.00014 2.07797 R14 2.07577 -0.00001 -0.00011 0.00000 -0.00011 2.07565 R15 2.74050 -0.00003 -0.00029 0.00008 -0.00021 2.74029 R16 2.74332 -0.00015 -0.00107 0.00025 -0.00081 2.74251 R17 2.74232 0.00031 -0.00030 0.00025 -0.00005 2.74227 R18 2.74153 -0.00039 0.00067 -0.00050 0.00017 2.74170 R19 2.07072 -0.00003 0.00005 -0.00012 -0.00008 2.07064 R20 2.06291 0.00004 -0.00004 0.00006 0.00002 2.06293 R21 2.87504 0.00004 0.00007 -0.00012 -0.00005 2.87499 R22 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R23 2.06941 0.00000 0.00002 -0.00002 -0.00001 2.06941 R24 2.06641 -0.00001 0.00000 -0.00002 -0.00002 2.06639 R25 2.06352 -0.00001 0.00015 -0.00001 0.00014 2.06367 R26 2.07038 -0.00014 -0.00016 -0.00012 -0.00028 2.07011 R27 2.87406 0.00002 -0.00004 -0.00004 -0.00007 2.87399 R28 2.06612 -0.00002 -0.00001 -0.00008 -0.00009 2.06603 R29 2.06947 0.00000 -0.00006 0.00006 0.00000 2.06946 R30 2.06802 -0.00004 0.00002 -0.00009 -0.00007 2.06795 R31 2.06433 -0.00003 -0.00012 -0.00007 -0.00020 2.06413 R32 2.06977 0.00008 0.00021 -0.00004 0.00017 2.06994 R33 2.87537 0.00006 -0.00014 0.00020 0.00006 2.87543 R34 2.06808 -0.00001 -0.00006 0.00006 0.00000 2.06808 R35 2.06578 0.00000 0.00005 0.00000 0.00005 2.06583 R36 2.07026 -0.00001 0.00001 -0.00005 -0.00004 2.07023 R37 2.06952 0.00007 0.00014 0.00002 0.00017 2.06969 R38 2.06692 0.00000 -0.00002 -0.00006 -0.00008 2.06684 R39 2.87478 -0.00001 0.00017 -0.00014 0.00003 2.87481 R40 2.06895 -0.00007 -0.00005 -0.00007 -0.00013 2.06882 R41 2.06937 0.00002 0.00004 0.00001 0.00004 2.06941 R42 2.06566 0.00006 0.00015 0.00004 0.00019 2.06585 A1 1.51000 0.00008 0.00044 0.00019 0.00063 1.51063 A2 2.15883 -0.00014 -0.00190 -0.00066 -0.00256 2.15627 A3 1.77136 0.00013 0.00254 0.00070 0.00323 1.77459 A4 2.23731 0.00007 0.00175 0.00174 0.00350 2.24081 A5 1.72593 0.00003 0.00129 -0.00042 0.00087 1.72680 A6 1.95945 -0.00010 -0.00283 -0.00133 -0.00416 1.95529 A7 1.50660 0.00014 0.00085 0.00010 0.00094 1.50754 A8 2.24280 -0.00030 -0.00139 -0.00152 -0.00296 2.23984 A9 1.73635 0.00017 -0.00004 0.00143 0.00139 1.73774 A10 2.17662 0.00000 -0.00459 -0.00106 -0.00569 2.17093 A11 1.79306 -0.00004 0.00388 0.00164 0.00554 1.79860 A12 1.91786 0.00009 0.00248 0.00024 0.00275 1.92061 A13 1.58883 -0.00003 -0.00116 -0.00058 -0.00169 1.58714 A14 1.59131 -0.00014 0.00013 -0.00077 -0.00059 1.59072 A15 1.97751 -0.00010 -0.00154 0.00003 -0.00150 1.97601 A16 1.97555 0.00017 0.00025 0.00098 0.00123 1.97678 A17 1.95788 -0.00011 0.00063 -0.00082 -0.00019 1.95769 A18 1.85550 0.00000 0.00002 -0.00011 -0.00009 1.85541 A19 1.84211 0.00007 0.00045 0.00013 0.00058 1.84270 A20 1.84426 -0.00001 0.00027 -0.00025 0.00002 1.84428 A21 1.98393 0.00000 -0.00137 -0.00037 -0.00174 1.98220 A22 1.96097 0.00003 0.00033 0.00036 0.00069 1.96167 A23 1.96172 0.00003 0.00161 0.00013 0.00173 1.96345 A24 1.85199 -0.00003 -0.00035 0.00009 -0.00026 1.85172 A25 1.84452 -0.00002 -0.00027 -0.00015 -0.00041 1.84411 A26 1.85033 -0.00003 0.00000 -0.00007 -0.00007 1.85026 A27 2.20615 0.00024 0.00004 0.00048 0.00053 2.20668 A28 2.05316 -0.00023 0.00046 -0.00083 -0.00037 2.05279 A29 2.01647 -0.00001 -0.00036 0.00017 -0.00019 2.01628 A30 2.07767 -0.00033 -0.00022 -0.00087 -0.00108 2.07659 A31 2.19016 -0.00004 -0.00110 0.00111 0.00001 2.19017 A32 2.01311 0.00038 0.00142 -0.00009 0.00134 2.01445 A33 1.89042 -0.00003 0.00038 -0.00058 -0.00020 1.89022 A34 1.83837 0.00001 0.00018 0.00056 0.00074 1.83911 A35 1.95301 0.00005 -0.00012 -0.00020 -0.00032 1.95269 A36 1.89204 0.00003 -0.00009 0.00018 0.00009 1.89212 A37 1.95028 -0.00001 -0.00005 -0.00004 -0.00009 1.95020 A38 1.93519 -0.00005 -0.00027 0.00010 -0.00017 1.93503 A39 1.95416 0.00001 -0.00021 -0.00002 -0.00023 1.95393 A40 1.91196 -0.00001 0.00005 0.00002 0.00007 1.91203 A41 1.93192 0.00000 0.00013 -0.00018 -0.00004 1.93188 A42 1.88280 0.00000 0.00005 0.00013 0.00017 1.88298 A43 1.89370 -0.00001 -0.00007 0.00014 0.00006 1.89376 A44 1.88746 0.00001 0.00005 -0.00008 -0.00003 1.88743 A45 1.83888 -0.00001 -0.00001 -0.00017 -0.00018 1.83870 A46 1.88994 0.00009 0.00037 0.00029 0.00067 1.89061 A47 1.95506 -0.00008 -0.00027 -0.00020 -0.00047 1.95459 A48 1.88913 0.00000 -0.00024 0.00026 0.00002 1.88915 A49 1.93356 0.00004 0.00029 -0.00028 0.00001 1.93356 A50 1.95251 -0.00003 -0.00014 0.00011 -0.00003 1.95248 A51 1.93001 -0.00002 0.00015 -0.00044 -0.00029 1.92972 A52 1.91125 0.00002 0.00044 -0.00002 0.00042 1.91167 A53 1.95519 -0.00002 -0.00087 0.00027 -0.00060 1.95459 A54 1.88864 0.00001 0.00003 0.00040 0.00043 1.88907 A55 1.89518 0.00002 0.00027 -0.00013 0.00013 1.89531 A56 1.88177 -0.00001 0.00000 -0.00006 -0.00006 1.88171 A57 1.83720 -0.00010 -0.00065 -0.00021 -0.00086 1.83634 A58 1.89294 -0.00010 -0.00008 0.00026 0.00018 1.89313 A59 1.94614 0.00043 0.00071 0.00044 0.00115 1.94730 A60 1.88066 0.00004 0.00029 -0.00004 0.00025 1.88091 A61 1.94967 -0.00017 0.00013 -0.00060 -0.00047 1.94921 A62 1.95211 -0.00011 -0.00043 0.00013 -0.00030 1.95181 A63 1.95109 0.00012 0.00068 0.00040 0.00109 1.95218 A64 1.92685 -0.00004 0.00007 -0.00005 0.00001 1.92687 A65 1.91421 -0.00002 -0.00015 -0.00027 -0.00041 1.91380 A66 1.89323 -0.00001 -0.00003 -0.00017 -0.00020 1.89303 A67 1.87878 -0.00006 -0.00055 0.00011 -0.00044 1.87834 A68 1.89831 0.00002 -0.00005 -0.00003 -0.00008 1.89823 A69 1.89453 -0.00002 -0.00001 -0.00012 -0.00013 1.89440 A70 1.83956 0.00004 0.00025 -0.00026 -0.00001 1.83955 A71 1.95024 -0.00006 -0.00023 -0.00017 -0.00040 1.94984 A72 1.87641 -0.00001 0.00001 0.00017 0.00019 1.87660 A73 1.95416 0.00007 0.00011 0.00038 0.00049 1.95464 A74 1.94371 -0.00002 -0.00011 -0.00003 -0.00015 1.94357 A75 1.94817 0.00001 0.00036 -0.00025 0.00011 1.94828 A76 1.91254 -0.00001 -0.00010 0.00027 0.00017 1.91271 A77 1.93130 -0.00009 -0.00023 -0.00006 -0.00029 1.93101 A78 1.88011 0.00002 -0.00012 0.00016 0.00004 1.88016 A79 1.89467 0.00007 0.00028 -0.00007 0.00021 1.89488 A80 1.89560 0.00001 -0.00021 -0.00004 -0.00025 1.89535 D1 -0.29317 0.00008 0.00076 -0.00176 -0.00100 -0.29417 D2 2.05844 0.00016 0.00240 0.00034 0.00274 2.06117 D3 -2.01008 0.00004 -0.00055 -0.00135 -0.00191 -2.01199 D4 0.29137 -0.00008 -0.00044 0.00177 0.00133 0.29270 D5 -1.99918 -0.00001 0.00073 0.00146 0.00218 -1.99700 D6 2.05587 0.00005 0.00215 0.00252 0.00466 2.06054 D7 1.27999 -0.00004 -0.01668 -0.00834 -0.02501 1.25498 D8 -2.89966 -0.00005 -0.01790 -0.00822 -0.02611 -2.92577 D9 -0.81429 -0.00004 -0.01654 -0.00796 -0.02449 -0.83878 D10 -2.98621 0.00001 -0.01623 -0.00686 -0.02310 -3.00931 D11 -0.88268 0.00000 -0.01745 -0.00675 -0.02420 -0.90688 D12 1.20269 0.00001 -0.01609 -0.00649 -0.02258 1.18012 D13 -0.85147 0.00000 -0.01581 -0.00741 -0.02323 -0.87469 D14 1.25207 -0.00001 -0.01703 -0.00729 -0.02433 1.22774 D15 -2.94574 0.00000 -0.01566 -0.00704 -0.02271 -2.96845 D16 1.89422 0.00007 -0.00507 -0.00226 -0.00732 1.88689 D17 -1.38435 0.00004 -0.00372 -0.00389 -0.00760 -1.39195 D18 0.35439 -0.00004 -0.00616 -0.00248 -0.00864 0.34575 D19 -2.92418 -0.00007 -0.00481 -0.00410 -0.00891 -2.93309 D20 -2.04983 -0.00008 -0.00747 -0.00347 -0.01094 -2.06077 D21 0.95479 -0.00011 -0.00612 -0.00509 -0.01121 0.94358 D22 0.29051 -0.00006 -0.00060 0.00179 0.00120 0.29171 D23 -2.02534 -0.00001 0.00605 0.00418 0.01026 -2.01508 D24 2.07617 -0.00008 0.00348 0.00342 0.00692 2.08310 D25 -0.29307 0.00009 0.00049 -0.00171 -0.00121 -0.29428 D26 2.07345 -0.00020 -0.00350 -0.00435 -0.00783 2.06562 D27 -2.01927 -0.00011 0.00048 -0.00315 -0.00268 -2.02195 D28 3.09209 -0.00012 -0.03339 -0.01349 -0.04686 3.04524 D29 -1.07669 -0.00008 -0.03433 -0.01287 -0.04717 -1.12386 D30 1.00840 -0.00006 -0.03335 -0.01309 -0.04641 0.96199 D31 1.05302 -0.00001 -0.02743 -0.01056 -0.03801 1.01500 D32 -3.11576 0.00004 -0.02837 -0.00993 -0.03833 3.12909 D33 -1.03068 0.00006 -0.02739 -0.01015 -0.03757 -1.06825 D34 -1.08316 -0.00004 -0.03188 -0.01235 -0.04421 -1.12737 D35 1.03125 0.00001 -0.03282 -0.01173 -0.04453 0.98672 D36 3.11634 0.00003 -0.03184 -0.01195 -0.04377 3.07257 D37 2.41038 -0.00007 0.02154 0.00578 0.02730 2.43768 D38 -0.65573 -0.00015 0.01915 0.00341 0.02254 -0.63319 D39 -2.33093 0.00010 0.02302 0.00646 0.02948 -2.30145 D40 0.88614 0.00003 0.02063 0.00409 0.02471 0.91086 D41 0.01886 0.00013 0.02172 0.00650 0.02823 0.04710 D42 -3.04725 0.00006 0.01933 0.00412 0.02347 -3.02378 D43 -2.60106 -0.00007 -0.00276 -0.00599 -0.00875 -2.60980 D44 -0.57956 -0.00004 -0.00260 -0.00577 -0.00837 -0.58793 D45 1.52465 -0.00007 -0.00289 -0.00540 -0.00829 1.51637 D46 0.67500 -0.00003 -0.00414 -0.00432 -0.00847 0.66653 D47 2.69650 0.00000 -0.00398 -0.00411 -0.00809 2.68841 D48 -1.48248 -0.00003 -0.00426 -0.00374 -0.00800 -1.49048 D49 -2.37608 0.00004 0.00031 0.00017 0.00048 -2.37560 D50 -0.37007 0.00004 0.00045 0.00018 0.00063 -0.36944 D51 1.74368 0.00001 0.00034 -0.00012 0.00023 1.74390 D52 0.64342 0.00004 0.00155 -0.00124 0.00030 0.64371 D53 2.64942 0.00003 0.00168 -0.00123 0.00045 2.64987 D54 -1.52002 0.00000 0.00158 -0.00153 0.00004 -1.51997 D55 0.50366 -0.00005 -0.00347 -0.00350 -0.00697 0.49669 D56 2.52184 -0.00001 -0.00359 -0.00314 -0.00673 2.51511 D57 -1.60002 -0.00004 -0.00367 -0.00293 -0.00661 -1.60663 D58 -2.70592 0.00001 -0.00143 -0.00130 -0.00272 -2.70865 D59 -0.68774 0.00004 -0.00154 -0.00095 -0.00248 -0.69022 D60 1.47358 0.00001 -0.00162 -0.00074 -0.00236 1.47122 D61 0.40216 0.00002 -0.00210 0.00357 0.00147 0.40362 D62 2.41115 -0.00003 -0.00212 0.00353 0.00141 2.41256 D63 -1.71505 0.00005 -0.00225 0.00417 0.00193 -1.71312 D64 -2.66643 -0.00003 -0.00435 0.00130 -0.00306 -2.66948 D65 -0.65743 -0.00008 -0.00437 0.00126 -0.00311 -0.66054 D66 1.49956 0.00000 -0.00450 0.00191 -0.00260 1.49696 D67 1.05947 -0.00001 -0.00143 -0.00075 -0.00218 1.05729 D68 -3.13573 -0.00001 -0.00147 -0.00060 -0.00206 -3.13780 D69 -1.05592 -0.00001 -0.00129 -0.00079 -0.00207 -1.05800 D70 -1.06393 0.00000 -0.00179 0.00016 -0.00163 -1.06556 D71 1.02405 0.00000 -0.00183 0.00032 -0.00151 1.02254 D72 3.10386 0.00000 -0.00166 0.00013 -0.00153 3.10234 D73 3.10636 0.00000 -0.00146 -0.00011 -0.00157 3.10479 D74 -1.08885 0.00000 -0.00149 0.00005 -0.00145 -1.09030 D75 0.99096 0.00001 -0.00132 -0.00014 -0.00146 0.98950 D76 1.06356 -0.00005 0.00410 -0.00765 -0.00355 1.06001 D77 -3.13997 -0.00003 0.00451 -0.00745 -0.00294 3.14027 D78 -1.05310 -0.00004 0.00425 -0.00736 -0.00311 -1.05621 D79 -0.98420 -0.00001 0.00409 -0.00713 -0.00303 -0.98724 D80 1.09545 0.00001 0.00450 -0.00692 -0.00242 1.09303 D81 -3.10086 0.00000 0.00424 -0.00683 -0.00259 -3.10345 D82 -3.09377 -0.00001 0.00430 -0.00734 -0.00305 -3.09682 D83 -1.01412 0.00000 0.00470 -0.00713 -0.00243 -1.01655 D84 1.07276 -0.00001 0.00445 -0.00705 -0.00260 1.07015 D85 -1.09325 -0.00003 -0.00462 -0.00056 -0.00518 -1.09843 D86 1.01595 0.00000 -0.00416 -0.00054 -0.00470 1.01125 D87 3.10745 -0.00002 -0.00428 -0.00077 -0.00505 3.10240 D88 3.13953 -0.00008 -0.00435 -0.00019 -0.00455 3.13498 D89 -1.03446 -0.00004 -0.00389 -0.00017 -0.00406 -1.03852 D90 1.05704 -0.00006 -0.00401 -0.00041 -0.00442 1.05262 D91 1.02980 0.00006 -0.00453 0.00019 -0.00434 1.02547 D92 3.13900 0.00010 -0.00406 0.00021 -0.00385 3.13515 D93 -1.05269 0.00008 -0.00418 -0.00002 -0.00420 -1.05689 D94 1.09038 0.00000 -0.00009 -0.00036 -0.00046 1.08992 D95 -3.11160 0.00002 -0.00008 -0.00014 -0.00022 -3.11182 D96 -1.02174 -0.00003 -0.00054 -0.00006 -0.00060 -1.02234 D97 -1.03914 0.00002 0.00001 -0.00036 -0.00035 -1.03949 D98 1.04206 0.00004 0.00003 -0.00014 -0.00011 1.04195 D99 3.13193 -0.00001 -0.00044 -0.00006 -0.00049 3.13143 D100 -3.14066 0.00000 0.00000 -0.00082 -0.00082 -3.14148 D101 -1.05946 0.00003 0.00002 -0.00060 -0.00058 -1.06004 D102 1.03040 -0.00003 -0.00045 -0.00051 -0.00097 1.02944 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.133706 0.001800 NO RMS Displacement 0.031984 0.001200 NO Predicted change in Energy=-7.877001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.244622 -2.411732 0.216039 2 12 0 -2.968823 -0.137541 -0.319187 3 17 0 -0.464267 0.034586 -0.363167 4 17 0 -2.638191 -2.300717 0.937049 5 6 0 -4.318471 0.117289 -1.904624 6 1 0 -5.359102 -0.109528 -1.629018 7 1 0 -4.322487 1.139317 -2.311769 8 1 0 -4.088461 -0.539666 -2.754369 9 6 0 0.674501 -3.821271 -1.036025 10 8 0 0.663069 -2.321610 2.091097 11 8 0 -3.381759 1.224359 1.192747 12 6 0 0.039265 -2.622125 3.365201 13 1 0 0.514020 -2.003687 4.135126 14 1 0 -1.000025 -2.304890 3.260565 15 6 0 0.122474 -4.103452 3.701854 16 1 0 1.158180 -4.448884 3.774438 17 1 0 -0.361950 -4.287808 4.666506 18 1 0 -0.390450 -4.701369 2.943491 19 6 0 -4.519224 2.113555 1.046680 20 1 0 -5.231088 1.571805 0.420326 21 1 0 -4.971966 2.258579 2.033599 22 6 0 -4.129963 3.434996 0.402281 23 1 0 -3.722734 3.268926 -0.598657 24 1 0 -5.015654 4.072487 0.310479 25 1 0 -3.387292 3.977149 0.995600 26 6 0 -2.574316 1.435844 2.379450 27 1 0 -1.574629 1.086271 2.112013 28 1 0 -2.512131 2.512814 2.569432 29 6 0 -3.131957 0.681238 3.577328 30 1 0 -4.130935 1.033877 3.851843 31 1 0 -3.189976 -0.388642 3.360414 32 1 0 -2.478044 0.830159 4.443571 33 6 0 2.095398 -2.092005 2.134804 34 1 0 2.534909 -2.772721 2.871683 35 1 0 2.467220 -2.388378 1.149845 36 6 0 2.423389 -0.637388 2.436158 37 1 0 2.053192 -0.336011 3.421378 38 1 0 3.509451 -0.497185 2.430888 39 1 0 1.983242 0.020967 1.682551 40 1 0 1.768497 -3.716773 -1.087587 41 1 0 0.481797 -4.855257 -0.715264 42 1 0 0.321117 -3.755177 -2.073912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.588827 0.000000 3 Cl 2.523528 2.510849 0.000000 4 Cl 2.502270 2.523248 3.445308 0.000000 5 C 5.243035 2.097642 4.151845 4.092091 0.000000 6 H 5.904429 2.725780 5.057920 4.334670 1.100144 7 H 5.968983 2.726382 4.461316 5.022501 1.100148 8 H 5.206059 2.710241 4.379770 4.339488 1.098436 9 C 2.097440 5.230443 4.076415 4.144761 6.418450 10 O 2.085154 4.875476 3.584126 3.497225 6.835917 11 O 4.900688 2.076351 3.513999 3.611708 3.420051 12 C 3.168924 5.366234 4.605691 3.628773 7.366499 13 H 4.012640 5.954292 5.034505 4.500262 8.020604 14 H 3.138660 4.624736 4.346449 2.842944 6.599865 15 C 3.891989 6.438427 5.830268 4.302938 8.304773 16 H 4.333594 7.237236 6.312971 5.203636 9.115667 17 H 4.831157 6.991254 6.632584 4.799859 8.845264 18 H 3.564084 6.174270 5.776565 3.852438 7.883720 19 C 6.280160 3.055613 4.769953 4.799593 3.568694 20 H 6.385542 2.930288 5.069466 4.688981 2.890308 21 H 6.889348 3.910189 5.568661 5.237949 4.530097 22 C 7.022450 3.825152 5.058264 5.950611 4.045310 23 H 6.710504 3.500072 4.597175 5.878397 3.463130 24 H 8.050886 4.723382 6.121566 6.831007 4.586539 25 H 7.162534 4.339868 5.092556 6.322673 4.917003 26 C 4.991159 3.148622 3.733334 4.005807 4.809778 27 H 4.195195 3.058141 2.909547 3.739437 4.959936 28 H 5.910263 3.946779 4.351494 5.084353 5.386890 29 C 5.403835 3.984952 4.802315 4.013344 5.637167 30 H 6.339930 4.485556 5.675328 4.673737 5.832000 31 H 4.759737 3.694783 4.633969 3.135792 5.408336 32 H 5.776682 4.884790 5.271904 4.703586 6.647927 33 C 3.042955 5.957209 4.161026 4.887233 7.895295 34 H 3.861159 6.885992 5.228794 5.543154 8.839349 35 H 2.868210 6.064230 4.093114 5.110596 7.851991 36 C 3.898142 6.075996 4.077540 5.534762 8.053857 37 H 4.456766 6.265130 4.560452 5.660481 8.316843 38 H 4.760684 7.047006 4.886713 6.578586 8.969427 39 H 3.609995 5.343690 3.189898 5.225288 7.251806 40 H 2.730425 5.986948 4.425236 5.052057 7.240081 41 H 2.714005 5.858370 4.992952 4.357768 7.013085 42 H 2.714550 5.195195 4.231522 4.465294 6.045695 6 7 8 9 10 6 H 0.000000 7 H 1.760776 0.000000 8 H 1.750989 1.752042 0.000000 9 C 7.108660 7.155757 6.033858 0.000000 10 O 7.416138 7.497935 7.016473 3.468142 0.000000 11 O 3.694793 3.629579 4.380747 6.846828 5.453582 12 C 7.771598 8.087108 7.669673 4.605678 1.450097 13 H 8.444333 8.650592 8.413758 5.483627 2.073968 14 H 6.908631 7.345218 6.988124 4.854290 2.033178 15 C 8.626547 9.132797 8.492076 4.778270 2.462060 16 H 9.513270 9.915020 9.243080 4.875284 2.757547 17 H 9.058872 9.686892 9.110699 5.814701 3.398430 18 H 8.165804 8.785915 7.966220 4.212510 2.738563 19 C 3.578666 3.502432 4.655439 8.156874 6.900554 20 H 2.653880 2.911520 3.980276 8.129097 7.258873 21 H 4.378649 4.533960 5.615639 8.847020 7.261891 22 C 4.266217 3.559955 5.075836 8.820715 7.678787 23 H 3.892723 2.798159 4.391609 8.354511 7.597640 24 H 4.622646 3.995016 5.614708 9.823561 8.735157 25 H 5.241906 4.457193 5.912320 9.024468 7.568349 26 C 5.119670 5.015134 5.705381 7.060988 4.968125 27 H 5.454125 5.208012 5.713553 6.249216 4.076933 28 H 5.710420 5.384237 6.336032 7.954532 5.803650 29 C 5.717650 6.025667 6.518887 7.486303 5.062430 30 H 5.731981 6.167490 6.791162 8.399758 6.110809 31 H 5.447700 5.982550 6.182285 6.785706 4.493716 32 H 6.786740 7.009434 7.502013 7.848587 5.033326 33 C 8.582898 8.450013 8.034543 3.881167 1.451274 34 H 9.469124 9.444369 8.972626 4.453174 2.077643 35 H 8.612001 8.398068 7.850960 3.169393 2.036020 36 C 8.796105 8.438386 8.327984 5.025114 2.460569 37 H 8.972174 8.700279 8.712131 5.823767 2.764904 38 H 9.761370 9.301086 9.198748 5.577273 3.397923 39 H 8.055652 7.547683 7.540964 4.885310 2.719823 40 H 8.006749 7.885450 6.868488 1.100184 3.643143 41 H 7.581094 7.846330 6.608292 1.099614 3.785219 42 H 6.764139 6.750979 5.499719 1.098389 4.418071 11 12 13 14 15 11 O 0.000000 12 C 5.587342 0.000000 13 H 5.852774 1.095738 0.000000 14 H 4.733299 1.091655 1.774236 0.000000 15 C 6.852798 1.521378 2.179460 2.165541 0.000000 16 H 7.711151 2.180939 2.554217 3.085227 1.094202 17 H 7.181241 2.151480 2.503377 2.513120 1.095083 18 H 6.864932 2.164660 3.084728 2.493037 1.093486 19 C 1.451148 6.970080 7.198869 6.067017 8.200395 20 H 2.034053 7.351051 7.719465 6.402937 8.463900 21 H 2.074946 7.120876 7.258056 6.173088 8.319366 22 C 2.464054 7.927804 8.067217 7.135306 9.262754 23 H 2.739643 8.035501 8.255860 7.305762 9.361195 24 H 3.399977 8.927562 9.062291 8.093159 10.234636 25 H 2.759846 7.804276 7.800465 7.091764 9.216203 26 C 1.450846 4.926421 4.944754 4.153053 6.301209 27 H 2.032199 4.234068 4.243027 3.626198 5.686913 28 H 2.076446 5.788822 5.657541 5.096508 7.210999 29 C 2.458374 4.584087 4.562139 3.682721 5.787926 30 H 2.769176 5.567201 5.557216 4.615145 6.671292 31 H 2.708751 3.926380 4.114382 2.911676 4.988860 32 H 3.397050 4.406585 4.132586 3.662318 5.626132 33 C 6.471862 2.454096 2.551440 3.300652 3.223972 34 H 7.335014 2.548426 2.504334 3.586900 2.877476 35 H 6.874901 3.295058 3.588158 4.060037 3.866789 36 C 6.221890 3.238264 2.898095 3.896149 4.348540 37 H 6.077849 3.047192 2.378998 3.636548 4.242635 38 H 7.210096 4.174985 3.761194 4.928644 5.108045 39 H 5.520081 3.687315 3.503279 4.098734 4.954884 40 H 7.492653 4.900594 5.637828 5.344582 5.079140 41 H 7.451798 4.672570 5.626612 4.950493 4.495025 42 H 7.012713 5.563021 6.454230 5.683784 5.789666 16 17 18 19 20 16 H 0.000000 17 H 1.769894 0.000000 18 H 1.775521 1.772181 0.000000 19 C 9.096107 8.447692 8.190718 0.000000 20 H 9.397952 8.722018 8.315699 1.092045 0.000000 21 H 9.251988 8.428501 8.382069 1.095452 1.772414 22 C 10.074297 9.592874 9.308177 1.520849 2.164321 23 H 10.124814 9.804133 9.336837 2.162501 2.488710 24 H 11.078312 10.513157 10.261863 2.150780 2.512348 25 H 9.969016 9.536129 9.385735 2.181024 3.084835 26 C 7.106866 6.548693 6.538563 2.453209 3.303799 27 H 6.392952 6.072623 5.965770 3.295585 4.057984 28 H 7.961687 7.434343 7.529003 2.550804 3.591222 29 C 6.690462 5.792294 6.073720 3.221834 3.894370 30 H 7.618490 6.571853 6.907198 3.030744 3.643489 31 H 5.963509 4.990701 5.158564 3.658039 4.080883 32 H 6.445010 5.542665 6.099680 4.165619 4.931104 33 C 3.020208 4.155674 3.693534 7.913531 8.369011 34 H 2.349441 3.729433 3.504649 8.773090 9.230101 35 H 3.584377 4.896829 4.090644 8.311946 8.687877 36 C 4.233113 5.104717 4.969006 7.595934 8.217976 37 H 4.223911 4.795827 5.025546 7.405148 8.105974 38 H 4.790567 5.861276 5.757356 8.555209 9.204352 39 H 5.003628 5.741904 5.433677 6.860416 7.486312 40 H 4.954570 6.162343 4.677614 8.836473 8.901520 41 H 4.558514 5.476983 3.764436 8.756654 8.673739 42 H 5.948538 6.795845 5.155186 8.222470 8.088569 21 22 23 24 25 21 H 0.000000 22 C 2.180395 0.000000 23 H 3.083853 1.093294 0.000000 24 H 2.502262 1.095112 1.773099 0.000000 25 H 2.557756 1.094311 1.776444 1.769193 0.000000 26 C 2.558365 3.213385 3.680784 4.146403 3.005695 27 H 3.594768 3.869034 4.089751 4.899353 3.590167 28 H 2.530324 2.857331 3.474773 3.715249 2.321020 29 C 2.873454 4.319736 4.948130 5.071606 4.194466 30 H 2.348030 4.202958 4.996901 4.749436 4.168211 31 H 3.455967 4.924869 5.416260 5.704111 4.969046 32 H 3.750733 5.083900 5.737673 5.833919 4.755921 33 C 8.299727 8.503206 8.370308 9.586250 8.257864 34 H 9.075766 9.436854 9.364980 10.508455 9.173489 35 H 8.815709 8.831386 8.566089 9.921730 8.649800 36 C 7.952356 7.979185 7.889501 9.057638 7.558649 37 H 7.616474 7.846455 7.906805 8.892757 7.354360 38 H 8.926730 8.828247 8.698634 9.902295 8.345345 39 H 7.314715 7.118003 6.950633 8.202557 6.705662 40 H 9.533126 9.389321 8.899026 10.423621 9.493064 41 H 9.375844 9.552253 9.148444 10.534644 9.793278 42 H 9.002980 8.811484 8.238151 9.769277 9.108407 26 27 28 29 30 26 C 0.000000 27 H 1.092290 0.000000 28 H 1.095364 1.767248 0.000000 29 C 1.521613 2.176343 2.180529 0.000000 30 H 2.180041 3.092645 2.540149 1.094381 0.000000 31 H 2.161037 2.518575 3.082787 1.093189 1.774955 32 H 2.153304 2.513546 2.518906 1.095517 1.767396 33 C 5.857628 4.855004 6.528598 6.090731 7.175415 34 H 6.637657 5.688340 7.314427 6.673914 7.738499 35 H 6.446216 5.416226 7.129576 6.831252 7.908747 36 C 5.410967 4.365802 5.856697 5.822621 6.910604 37 H 5.063489 4.110768 5.448284 5.286293 6.348647 38 H 6.383687 5.334500 6.733404 6.841879 7.920780 39 H 4.822746 3.738684 5.215768 5.494670 6.566199 40 H 7.578248 6.669570 8.396744 8.069596 9.042673 41 H 7.648205 6.893775 8.604725 7.882787 8.764568 42 H 7.427158 6.674986 8.299135 7.971325 8.824419 31 32 33 34 35 31 H 0.000000 32 H 1.779200 0.000000 33 C 5.686717 5.897951 0.000000 34 H 6.220691 6.370343 1.095233 0.000000 35 H 6.394484 6.757459 1.093724 1.765511 0.000000 36 C 5.694383 5.496131 1.521284 2.182147 2.173129 37 H 5.243787 4.789252 2.177285 2.543967 3.089254 38 H 6.764475 6.454675 2.151898 2.514378 2.510763 39 H 5.453915 5.308587 2.163739 3.085946 2.514549 40 H 7.446316 8.324747 3.623608 4.141793 2.694244 41 H 7.074158 8.227891 4.285108 4.628003 3.675054 42 H 7.293369 8.446194 4.860813 5.506815 4.106886 36 37 38 39 40 36 C 0.000000 37 H 1.094775 0.000000 38 H 1.095086 1.768540 0.000000 39 H 1.093200 1.776470 1.777021 0.000000 40 H 4.725280 5.642816 5.077040 4.657304 0.000000 41 H 5.611743 6.324924 6.169097 5.637501 1.757945 42 H 5.872043 6.699925 6.408839 5.579690 1.751920 41 42 41 H 0.000000 42 H 1.755540 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.740829 -1.311252 -0.008003 2 12 0 -1.837492 -1.144269 0.209770 3 17 0 -0.150925 -0.962867 -1.641432 4 17 0 0.091271 -0.753366 1.788962 5 6 0 -3.315637 -2.607069 0.484366 6 1 0 -3.859709 -2.500813 1.434636 7 1 0 -4.077537 -2.609182 -0.309251 8 1 0 -2.896765 -3.622434 0.496197 9 6 0 3.067833 -2.932926 -0.100124 10 8 0 2.733898 0.519067 -0.115775 11 8 0 -2.712500 0.733095 0.064509 12 6 0 2.750704 1.551020 0.902837 13 1 0 2.849397 2.522881 0.406462 14 1 0 1.768970 1.504675 1.377981 15 6 0 3.857278 1.323843 1.921893 16 1 0 4.848204 1.329854 1.457882 17 1 0 3.832819 2.120265 2.673107 18 1 0 3.719950 0.367834 2.434629 19 6 0 -4.150470 0.852433 0.218885 20 1 0 -4.440552 0.026930 0.872307 21 1 0 -4.364180 1.792658 0.738808 22 6 0 -4.875600 0.765273 -1.115120 23 1 0 -4.683878 -0.198586 -1.594191 24 1 0 -5.954506 0.858360 -0.952127 25 1 0 -4.570519 1.562230 -1.800177 26 6 0 -2.017387 1.963065 -0.265560 27 1 0 -1.121693 1.649812 -0.806581 28 1 0 -2.641298 2.539341 -0.957270 29 6 0 -1.669962 2.761496 0.982282 30 1 0 -2.565663 3.082487 1.522978 31 1 0 -1.053407 2.163104 1.658188 32 1 0 -1.112365 3.661409 0.700504 33 6 0 3.626642 0.734931 -1.239433 34 1 0 4.548187 1.196110 -0.868482 35 1 0 3.881954 -0.264272 -1.603634 36 6 0 2.969677 1.570284 -2.327957 37 1 0 2.712300 2.571672 -1.968081 38 1 0 3.660787 1.685863 -3.169517 39 1 0 2.058854 1.085322 -2.688926 40 1 0 3.778386 -2.872923 -0.937930 41 1 0 3.677226 -3.027833 0.810251 42 1 0 2.549454 -3.893939 -0.219269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4477443 0.2008342 0.1824006 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 946.0474145708 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8482 LenP2D= 22954. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.48D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000136 0.000485 -0.000093 Ang= -0.06 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003878218 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8482 LenP2D= 22954. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000279393 0.000021906 -0.000125889 2 12 0.000021882 0.000013511 0.000084594 3 17 -0.000051997 -0.000144487 -0.000176658 4 17 -0.000257627 -0.000154711 0.000242829 5 6 0.000080586 0.000278836 -0.000068831 6 1 -0.000003605 -0.000050763 0.000011817 7 1 -0.000053941 -0.000072117 -0.000052511 8 1 0.000053157 -0.000046109 0.000023687 9 6 0.000109671 0.000076341 0.000065454 10 8 -0.000330233 0.000042915 0.000012158 11 8 0.000727892 0.000268446 0.000421201 12 6 0.000098672 0.000088520 0.000066813 13 1 0.000016765 -0.000034092 -0.000013879 14 1 -0.000026733 -0.000010676 0.000005762 15 6 -0.000055667 -0.000025985 0.000005624 16 1 0.000008834 0.000000241 -0.000004987 17 1 -0.000001113 0.000001940 0.000005861 18 1 0.000005655 -0.000000040 0.000003534 19 6 -0.000475958 -0.000030415 -0.000070607 20 1 0.000026484 0.000025267 -0.000003531 21 1 0.000036626 0.000000493 -0.000049294 22 6 0.000078016 0.000061661 0.000010408 23 1 -0.000003472 -0.000027457 0.000015920 24 1 0.000005329 -0.000015017 0.000000251 25 1 -0.000044626 0.000030531 -0.000019204 26 6 -0.000526290 -0.000257570 -0.000430965 27 1 0.000042503 -0.000014556 0.000084601 28 1 0.000083900 0.000004693 0.000012989 29 6 0.000072049 0.000021908 0.000086111 30 1 -0.000003741 -0.000019222 0.000031701 31 1 0.000018627 -0.000003524 -0.000007088 32 1 -0.000002801 0.000032024 -0.000015671 33 6 0.000051401 -0.000006048 -0.000143672 34 1 0.000003984 -0.000051946 -0.000000842 35 1 0.000036411 0.000022458 -0.000006857 36 6 -0.000030407 0.000029838 0.000167509 37 1 0.000020303 -0.000019441 -0.000032953 38 1 0.000007801 -0.000002805 -0.000052541 39 1 0.000003304 -0.000003781 -0.000049017 40 1 -0.000007516 0.000000630 -0.000033050 41 1 0.000023631 -0.000024438 -0.000003767 42 1 -0.000037149 -0.000006961 0.000002986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727892 RMS 0.000133268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407798 RMS 0.000073305 Search for a local minimum. Step number 32 out of a maximum of 50 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 30 31 32 DE= -2.17D-05 DEPred=-7.88D-06 R= 2.76D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.5227D+00 5.0095D-01 Trust test= 2.76D+00 RLast= 1.67D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00234 0.00243 0.00273 0.00286 Eigenvalues --- 0.00301 0.00414 0.00760 0.00807 0.01129 Eigenvalues --- 0.01247 0.01422 0.01437 0.01662 0.01774 Eigenvalues --- 0.02096 0.03823 0.04416 0.04440 0.04672 Eigenvalues --- 0.04820 0.05098 0.05150 0.05322 0.05365 Eigenvalues --- 0.05375 0.05391 0.05412 0.05440 0.05447 Eigenvalues --- 0.05495 0.05511 0.05548 0.05581 0.05611 Eigenvalues --- 0.05630 0.05665 0.05747 0.05983 0.09208 Eigenvalues --- 0.09686 0.09729 0.09823 0.09970 0.11069 Eigenvalues --- 0.11094 0.11268 0.11319 0.12028 0.12883 Eigenvalues --- 0.12994 0.13012 0.13164 0.13286 0.13784 Eigenvalues --- 0.14194 0.14534 0.14916 0.15502 0.15617 Eigenvalues --- 0.15729 0.15904 0.15994 0.15997 0.16005 Eigenvalues --- 0.16010 0.16015 0.16028 0.16035 0.16090 Eigenvalues --- 0.16128 0.16173 0.16296 0.16330 0.16525 Eigenvalues --- 0.16667 0.17102 0.19343 0.22748 0.22996 Eigenvalues --- 0.24058 0.24483 0.25430 0.26775 0.28506 Eigenvalues --- 0.28563 0.28862 0.29552 0.30839 0.36002 Eigenvalues --- 0.37034 0.37151 0.37210 0.37215 0.37224 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37235 0.37238 0.37239 0.37242 Eigenvalues --- 0.37248 0.37267 0.37281 0.37309 0.37328 Eigenvalues --- 0.37350 0.37381 0.37518 0.37686 0.38691 Eigenvalues --- 0.40229 0.41616 0.43088 0.52646 0.55866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.29093714D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29703 -1.48082 -0.74453 1.33470 -0.40638 Iteration 1 RMS(Cart)= 0.01678984 RMS(Int)= 0.00008302 Iteration 2 RMS(Cart)= 0.00012037 RMS(Int)= 0.00001168 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76878 -0.00011 -0.00156 -0.00049 -0.00206 4.76672 R2 4.72861 0.00028 0.00426 0.00059 0.00484 4.73345 R3 3.96359 -0.00001 -0.00008 0.00001 -0.00006 3.96352 R4 3.94037 -0.00012 -0.00041 -0.00059 -0.00100 3.93937 R5 4.74482 -0.00012 0.00129 -0.00108 0.00022 4.74504 R6 4.76825 0.00018 -0.00028 0.00069 0.00043 4.76867 R7 3.96397 0.00003 0.00055 0.00008 0.00063 3.96459 R8 3.92374 0.00009 -0.00339 0.00062 -0.00277 3.92097 R9 2.07897 0.00002 0.00006 -0.00001 0.00005 2.07902 R10 2.07898 -0.00005 -0.00033 0.00005 -0.00028 2.07870 R11 2.07574 0.00002 0.00002 0.00010 0.00011 2.07586 R12 2.07905 0.00000 0.00013 -0.00002 0.00011 2.07915 R13 2.07797 0.00002 0.00016 -0.00002 0.00014 2.07811 R14 2.07565 0.00001 -0.00006 0.00004 -0.00002 2.07564 R15 2.74029 0.00003 -0.00021 0.00009 -0.00013 2.74016 R16 2.74251 0.00008 -0.00070 0.00036 -0.00035 2.74216 R17 2.74227 0.00034 0.00087 0.00027 0.00113 2.74341 R18 2.74170 -0.00041 -0.00191 0.00001 -0.00190 2.73980 R19 2.07064 -0.00002 -0.00015 0.00003 -0.00012 2.07052 R20 2.06293 0.00002 0.00011 -0.00001 0.00010 2.06303 R21 2.87499 0.00003 0.00020 -0.00017 0.00002 2.87501 R22 2.06774 0.00001 0.00004 0.00001 0.00005 2.06779 R23 2.06941 0.00000 -0.00001 0.00003 0.00002 2.06943 R24 2.06639 0.00000 -0.00004 0.00002 -0.00001 2.06637 R25 2.06367 -0.00003 0.00002 -0.00008 -0.00006 2.06361 R26 2.07011 -0.00006 -0.00045 0.00010 -0.00035 2.06975 R27 2.87399 0.00005 -0.00009 0.00020 0.00011 2.87410 R28 2.06603 -0.00001 -0.00010 -0.00001 -0.00011 2.06592 R29 2.06946 -0.00001 0.00005 -0.00010 -0.00004 2.06942 R30 2.06795 -0.00003 -0.00014 0.00006 -0.00008 2.06787 R31 2.06413 0.00002 -0.00007 0.00016 0.00009 2.06422 R32 2.06994 0.00001 0.00036 -0.00014 0.00022 2.07016 R33 2.87543 0.00003 0.00026 -0.00020 0.00007 2.87550 R34 2.06808 0.00001 0.00006 0.00002 0.00008 2.06816 R35 2.06583 0.00001 0.00001 0.00004 0.00005 2.06588 R36 2.07023 -0.00001 -0.00006 -0.00002 -0.00008 2.07015 R37 2.06969 0.00003 0.00019 -0.00004 0.00014 2.06983 R38 2.06684 0.00001 -0.00004 0.00002 -0.00002 2.06682 R39 2.87481 0.00001 0.00005 0.00006 0.00011 2.87492 R40 2.06882 -0.00004 -0.00034 0.00010 -0.00024 2.06858 R41 2.06941 0.00001 0.00005 0.00001 0.00006 2.06948 R42 2.06585 0.00003 0.00035 -0.00010 0.00025 2.06610 A1 1.51063 0.00005 0.00145 -0.00003 0.00140 1.51203 A2 2.15627 -0.00010 -0.00159 -0.00043 -0.00204 2.15424 A3 1.77459 0.00004 0.00101 0.00013 0.00115 1.77574 A4 2.24081 0.00007 0.00348 0.00104 0.00453 2.24534 A5 1.72680 -0.00004 -0.00076 -0.00111 -0.00187 1.72493 A6 1.95529 -0.00001 -0.00301 0.00016 -0.00285 1.95244 A7 1.50754 0.00007 0.00178 0.00006 0.00181 1.50935 A8 2.23984 -0.00022 -0.00608 -0.00086 -0.00695 2.23288 A9 1.73774 0.00018 0.00353 0.00140 0.00494 1.74268 A10 2.17093 0.00007 -0.00270 -0.00029 -0.00306 2.16787 A11 1.79860 -0.00003 0.00243 -0.00010 0.00232 1.80092 A12 1.92061 -0.00002 0.00276 0.00011 0.00289 1.92350 A13 1.58714 0.00002 -0.00049 -0.00021 -0.00068 1.58647 A14 1.59072 -0.00012 -0.00141 -0.00082 -0.00220 1.58852 A15 1.97601 -0.00004 -0.00090 0.00019 -0.00072 1.97529 A16 1.97678 0.00017 0.00275 0.00107 0.00383 1.98061 A17 1.95769 -0.00013 -0.00241 -0.00095 -0.00337 1.95432 A18 1.85541 -0.00003 0.00024 0.00005 0.00030 1.85571 A19 1.84270 0.00004 0.00023 -0.00023 -0.00001 1.84269 A20 1.84428 -0.00001 0.00011 -0.00019 -0.00008 1.84420 A21 1.98220 0.00003 -0.00089 -0.00004 -0.00093 1.98127 A22 1.96167 0.00004 0.00061 0.00032 0.00092 1.96259 A23 1.96345 -0.00004 0.00103 -0.00033 0.00070 1.96416 A24 1.85172 -0.00002 -0.00032 0.00013 -0.00018 1.85154 A25 1.84411 0.00000 -0.00029 -0.00008 -0.00037 1.84373 A26 1.85026 -0.00001 -0.00022 0.00001 -0.00021 1.85004 A27 2.20668 0.00022 0.00204 0.00068 0.00272 2.20940 A28 2.05279 -0.00025 -0.00217 -0.00075 -0.00293 2.04987 A29 2.01628 0.00003 -0.00038 -0.00008 -0.00046 2.01581 A30 2.07659 -0.00031 -0.00152 -0.00090 -0.00245 2.07414 A31 2.19017 0.00010 0.00127 0.00045 0.00169 2.19186 A32 2.01445 0.00021 0.00086 0.00062 0.00145 2.01590 A33 1.89022 -0.00001 -0.00012 -0.00010 -0.00022 1.89001 A34 1.83911 0.00001 -0.00005 0.00062 0.00056 1.83967 A35 1.95269 0.00002 0.00011 -0.00012 0.00000 1.95269 A36 1.89212 0.00002 0.00055 -0.00016 0.00040 1.89252 A37 1.95020 0.00000 0.00006 -0.00026 -0.00019 1.95000 A38 1.93503 -0.00004 -0.00054 0.00005 -0.00049 1.93454 A39 1.95393 -0.00001 0.00000 -0.00021 -0.00020 1.95373 A40 1.91203 0.00000 -0.00004 -0.00004 -0.00007 1.91195 A41 1.93188 0.00000 -0.00002 0.00012 0.00010 1.93198 A42 1.88298 0.00000 0.00008 0.00007 0.00015 1.88312 A43 1.89376 0.00000 -0.00011 0.00017 0.00006 1.89382 A44 1.88743 0.00000 0.00009 -0.00011 -0.00002 1.88741 A45 1.83870 -0.00001 -0.00008 0.00017 0.00009 1.83878 A46 1.89061 0.00001 0.00042 -0.00027 0.00015 1.89077 A47 1.95459 0.00000 -0.00136 0.00012 -0.00125 1.95334 A48 1.88915 0.00001 0.00060 -0.00002 0.00058 1.88973 A49 1.93356 -0.00001 0.00037 -0.00017 0.00020 1.93376 A50 1.95248 -0.00001 0.00010 0.00017 0.00027 1.95275 A51 1.92972 -0.00005 -0.00036 -0.00064 -0.00101 1.92871 A52 1.91167 -0.00002 0.00022 -0.00003 0.00019 1.91186 A53 1.95459 0.00006 -0.00030 0.00064 0.00034 1.95493 A54 1.88907 0.00002 0.00049 -0.00015 0.00035 1.88942 A55 1.89531 0.00001 0.00001 0.00018 0.00019 1.89551 A56 1.88171 -0.00002 -0.00003 0.00000 -0.00003 1.88168 A57 1.83634 -0.00001 0.00021 -0.00006 0.00015 1.83649 A58 1.89313 -0.00006 0.00036 -0.00011 0.00024 1.89337 A59 1.94730 0.00024 0.00216 0.00024 0.00240 1.94970 A60 1.88091 0.00001 -0.00082 0.00008 -0.00073 1.88018 A61 1.94921 -0.00012 -0.00155 0.00014 -0.00142 1.94779 A62 1.95181 -0.00005 -0.00037 -0.00028 -0.00065 1.95116 A63 1.95218 0.00007 0.00120 -0.00029 0.00091 1.95309 A64 1.92687 -0.00002 -0.00022 0.00027 0.00005 1.92692 A65 1.91380 -0.00004 -0.00066 -0.00027 -0.00093 1.91287 A66 1.89303 -0.00001 0.00005 -0.00002 0.00003 1.89306 A67 1.87834 -0.00001 -0.00056 0.00041 -0.00015 1.87819 A68 1.89823 0.00002 0.00018 -0.00010 0.00008 1.89831 A69 1.89440 -0.00001 0.00002 -0.00024 -0.00022 1.89418 A70 1.83955 0.00002 0.00010 0.00030 0.00040 1.83995 A71 1.94984 0.00000 -0.00045 -0.00018 -0.00063 1.94921 A72 1.87660 -0.00001 -0.00022 0.00007 -0.00015 1.87645 A73 1.95464 0.00002 0.00086 -0.00018 0.00068 1.95533 A74 1.94357 -0.00002 -0.00034 0.00025 -0.00009 1.94348 A75 1.94828 0.00001 0.00053 0.00003 0.00056 1.94884 A76 1.91271 -0.00002 -0.00012 0.00004 -0.00008 1.91263 A77 1.93101 -0.00004 -0.00125 0.00027 -0.00098 1.93003 A78 1.88016 0.00002 0.00059 -0.00020 0.00038 1.88054 A79 1.89488 0.00003 0.00104 -0.00039 0.00065 1.89553 A80 1.89535 0.00000 -0.00077 0.00025 -0.00052 1.89483 D1 -0.29417 0.00003 0.00231 -0.00171 0.00060 -0.29357 D2 2.06117 0.00011 0.00730 -0.00060 0.00668 2.06786 D3 -2.01199 0.00006 0.00282 -0.00056 0.00226 -2.00973 D4 0.29270 -0.00005 -0.00219 0.00158 -0.00061 0.29208 D5 -1.99700 0.00000 -0.00349 0.00158 -0.00194 -1.99894 D6 2.06054 0.00001 -0.00093 0.00175 0.00081 2.06135 D7 1.25498 -0.00005 -0.01247 -0.00560 -0.01807 1.23691 D8 -2.92577 -0.00003 -0.01309 -0.00523 -0.01831 -2.94408 D9 -0.83878 -0.00004 -0.01221 -0.00522 -0.01743 -0.85620 D10 -3.00931 0.00000 -0.00805 -0.00501 -0.01306 -3.02237 D11 -0.90688 0.00001 -0.00866 -0.00463 -0.01330 -0.92017 D12 1.18012 0.00000 -0.00779 -0.00463 -0.01242 1.16770 D13 -0.87469 -0.00002 -0.00945 -0.00559 -0.01504 -0.88973 D14 1.22774 0.00000 -0.01006 -0.00521 -0.01528 1.21247 D15 -2.96845 -0.00001 -0.00918 -0.00521 -0.01440 -2.98285 D16 1.88689 0.00004 -0.00184 -0.00093 -0.00279 1.88410 D17 -1.39195 0.00001 -0.00652 -0.00232 -0.00885 -1.40080 D18 0.34575 -0.00001 -0.00336 -0.00069 -0.00403 0.34172 D19 -2.93309 -0.00004 -0.00804 -0.00208 -0.01010 -2.94318 D20 -2.06077 -0.00006 -0.00515 -0.00127 -0.00643 -2.06720 D21 0.94358 -0.00008 -0.00982 -0.00266 -0.01249 0.93109 D22 0.29171 -0.00002 -0.00200 0.00169 -0.00032 0.29139 D23 -2.01508 -0.00005 0.00397 0.00258 0.00652 -2.00857 D24 2.08310 -0.00005 0.00064 0.00155 0.00220 2.08530 D25 -0.29428 0.00005 0.00239 -0.00163 0.00077 -0.29351 D26 2.06562 -0.00015 -0.00580 -0.00291 -0.00877 2.05684 D27 -2.02195 -0.00016 -0.00155 -0.00308 -0.00465 -2.02660 D28 3.04524 -0.00009 -0.02105 -0.00666 -0.02767 3.01757 D29 -1.12386 -0.00003 -0.01931 -0.00563 -0.02491 -1.14877 D30 0.96199 -0.00002 -0.01896 -0.00580 -0.02473 0.93725 D31 1.01500 -0.00003 -0.01370 -0.00542 -0.01913 0.99587 D32 3.12909 0.00003 -0.01196 -0.00439 -0.01637 3.11272 D33 -1.06825 0.00003 -0.01161 -0.00456 -0.01619 -1.08444 D34 -1.12737 -0.00002 -0.01781 -0.00513 -0.02295 -1.15032 D35 0.98672 0.00004 -0.01607 -0.00410 -0.02018 0.96653 D36 3.07257 0.00005 -0.01572 -0.00427 -0.02001 3.05256 D37 2.43768 -0.00005 0.00768 0.00497 0.01264 2.45032 D38 -0.63319 -0.00013 -0.00292 0.00192 -0.00098 -0.63418 D39 -2.30145 0.00006 0.01069 0.00534 0.01604 -2.28541 D40 0.91086 -0.00002 0.00008 0.00229 0.00242 0.91327 D41 0.04710 0.00011 0.01095 0.00497 0.01588 0.06298 D42 -3.02378 0.00003 0.00035 0.00193 0.00225 -3.02152 D43 -2.60980 -0.00005 -0.01055 -0.00139 -0.01195 -2.62175 D44 -0.58793 -0.00003 -0.01000 -0.00131 -0.01131 -0.59924 D45 1.51637 -0.00005 -0.01062 -0.00092 -0.01155 1.50482 D46 0.66653 0.00000 -0.00583 0.00002 -0.00581 0.66072 D47 2.68841 0.00002 -0.00527 0.00010 -0.00517 2.68324 D48 -1.49048 -0.00001 -0.00590 0.00049 -0.00541 -1.49589 D49 -2.37560 0.00003 0.00498 0.00135 0.00634 -2.36926 D50 -0.36944 0.00003 0.00479 0.00148 0.00627 -0.36317 D51 1.74390 0.00002 0.00418 0.00187 0.00605 1.74995 D52 0.64371 0.00003 0.00104 0.00019 0.00123 0.64494 D53 2.64987 0.00003 0.00085 0.00031 0.00116 2.65103 D54 -1.51997 0.00002 0.00024 0.00070 0.00094 -1.51903 D55 0.49669 -0.00005 -0.00649 -0.00511 -0.01160 0.48509 D56 2.51511 -0.00004 -0.00564 -0.00518 -0.01082 2.50429 D57 -1.60663 -0.00004 -0.00613 -0.00508 -0.01120 -1.61783 D58 -2.70865 0.00002 0.00307 -0.00237 0.00070 -2.70794 D59 -0.69022 0.00003 0.00392 -0.00244 0.00148 -0.68874 D60 1.47122 0.00003 0.00344 -0.00233 0.00110 1.47232 D61 0.40362 0.00002 0.00916 -0.00021 0.00896 0.41258 D62 2.41256 -0.00001 0.00849 -0.00020 0.00830 2.42086 D63 -1.71312 0.00004 0.00970 -0.00047 0.00924 -1.70388 D64 -2.66948 -0.00004 -0.00100 -0.00310 -0.00412 -2.67360 D65 -0.66054 -0.00006 -0.00167 -0.00309 -0.00478 -0.66532 D66 1.49696 -0.00002 -0.00046 -0.00337 -0.00384 1.49312 D67 1.05729 0.00000 -0.00143 -0.00002 -0.00146 1.05584 D68 -3.13780 0.00000 -0.00136 -0.00009 -0.00145 -3.13925 D69 -1.05800 0.00000 -0.00128 -0.00018 -0.00146 -1.05946 D70 -1.06556 0.00000 -0.00141 0.00037 -0.00103 -1.06659 D71 1.02254 0.00000 -0.00133 0.00030 -0.00103 1.02151 D72 3.10234 0.00000 -0.00125 0.00021 -0.00104 3.10129 D73 3.10479 0.00000 -0.00178 0.00071 -0.00107 3.10372 D74 -1.09030 0.00000 -0.00170 0.00064 -0.00106 -1.09136 D75 0.98950 0.00000 -0.00163 0.00055 -0.00108 0.98843 D76 1.06001 -0.00001 -0.00945 0.00388 -0.00557 1.05444 D77 3.14027 -0.00002 -0.00893 0.00329 -0.00564 3.13463 D78 -1.05621 -0.00002 -0.00901 0.00367 -0.00534 -1.06155 D79 -0.98724 0.00001 -0.00872 0.00371 -0.00501 -0.99224 D80 1.09303 -0.00001 -0.00820 0.00311 -0.00508 1.08795 D81 -3.10345 -0.00001 -0.00828 0.00349 -0.00478 -3.10823 D82 -3.09682 0.00000 -0.00982 0.00375 -0.00607 -3.10289 D83 -1.01655 -0.00001 -0.00929 0.00315 -0.00614 -1.02269 D84 1.07015 -0.00002 -0.00937 0.00353 -0.00584 1.06431 D85 -1.09843 0.00000 -0.00215 0.00314 0.00100 -1.09744 D86 1.01125 0.00002 -0.00143 0.00312 0.00168 1.01293 D87 3.10240 0.00001 -0.00178 0.00300 0.00122 3.10362 D88 3.13498 -0.00006 -0.00281 0.00298 0.00017 3.13515 D89 -1.03852 -0.00004 -0.00209 0.00295 0.00086 -1.03767 D90 1.05262 -0.00005 -0.00244 0.00283 0.00039 1.05302 D91 1.02547 0.00005 -0.00040 0.00297 0.00256 1.02803 D92 3.13515 0.00007 0.00031 0.00294 0.00325 3.13840 D93 -1.05689 0.00006 -0.00003 0.00282 0.00279 -1.05410 D94 1.08992 0.00000 0.00173 -0.00035 0.00138 1.09130 D95 -3.11182 0.00002 0.00272 -0.00056 0.00216 -3.10966 D96 -1.02234 -0.00002 0.00091 -0.00006 0.00085 -1.02149 D97 -1.03949 0.00000 0.00141 0.00022 0.00163 -1.03785 D98 1.04195 0.00002 0.00240 0.00001 0.00241 1.04437 D99 3.13143 -0.00001 0.00059 0.00051 0.00110 3.13254 D100 -3.14148 0.00001 0.00134 0.00008 0.00141 -3.14007 D101 -1.06004 0.00004 0.00232 -0.00013 0.00219 -1.05785 D102 1.02944 0.00000 0.00052 0.00037 0.00088 1.03032 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.068898 0.001800 NO RMS Displacement 0.016806 0.001200 NO Predicted change in Energy=-3.561835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.244053 -2.409069 0.217101 2 12 0 -2.963886 -0.131495 -0.313270 3 17 0 -0.459035 0.036034 -0.364228 4 17 0 -2.638280 -2.294917 0.944310 5 6 0 -4.305766 0.116043 -1.906874 6 1 0 -5.344072 -0.132333 -1.641167 7 1 0 -4.325772 1.140122 -2.307947 8 1 0 -4.056302 -0.531256 -2.758616 9 6 0 0.679456 -3.817159 -1.033309 10 8 0 0.664250 -2.321256 2.091382 11 8 0 -3.380284 1.233435 1.192962 12 6 0 0.042664 -2.616347 3.367759 13 1 0 0.530937 -2.007639 4.136892 14 1 0 -0.992543 -2.283767 3.269977 15 6 0 0.105554 -4.099784 3.699553 16 1 0 1.136440 -4.460927 3.764218 17 1 0 -0.375280 -4.279581 4.666870 18 1 0 -0.421366 -4.687649 2.942939 19 6 0 -4.529514 2.108387 1.047014 20 1 0 -5.233376 1.558815 0.418489 21 1 0 -4.985114 2.246122 2.033456 22 6 0 -4.154869 3.435428 0.405321 23 1 0 -3.738919 3.274307 -0.592772 24 1 0 -5.048801 4.060377 0.307639 25 1 0 -3.423751 3.988110 1.003178 26 6 0 -2.577185 1.450609 2.380358 27 1 0 -1.573877 1.110408 2.114207 28 1 0 -2.524291 2.527974 2.571570 29 6 0 -3.126950 0.690541 3.578468 30 1 0 -4.129706 1.032011 3.853497 31 1 0 -3.172960 -0.380086 3.362224 32 1 0 -2.474300 0.847472 4.444196 33 6 0 2.098813 -2.106318 2.130053 34 1 0 2.533997 -2.793070 2.864007 35 1 0 2.464269 -2.404443 1.143253 36 6 0 2.441784 -0.655364 2.432673 37 1 0 2.079554 -0.352045 3.420114 38 1 0 3.529075 -0.525132 2.421480 39 1 0 2.004014 0.007763 1.681676 40 1 0 1.771790 -3.700498 -1.094359 41 1 0 0.501384 -4.851345 -0.704577 42 1 0 0.317474 -3.762076 -2.068863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586938 0.000000 3 Cl 2.522437 2.510964 0.000000 4 Cl 2.504833 2.523474 3.448871 0.000000 5 C 5.233065 2.097973 4.145298 4.089314 0.000000 6 H 5.886160 2.725546 5.051981 4.322357 1.100169 7 H 5.969343 2.729557 4.466398 5.022380 1.099999 8 H 5.187901 2.707932 4.358353 4.339695 1.098496 9 C 2.097407 5.232257 4.073197 4.151575 6.409807 10 O 2.084623 4.872450 3.584495 3.496165 6.828435 11 O 4.904700 2.074887 3.520271 3.614093 3.422581 12 C 3.170459 5.363189 4.605925 3.628206 7.361830 13 H 4.015783 5.961346 5.041501 4.507664 8.026881 14 H 3.145789 4.621485 4.344371 2.849087 6.598205 15 C 3.886928 6.424292 5.825639 4.286902 8.286432 16 H 4.324109 7.223750 6.309696 5.185749 9.095468 17 H 4.828714 6.979204 6.628990 4.787224 8.830874 18 H 3.557185 6.150272 5.766451 3.825493 7.853961 19 C 6.281826 3.052644 4.780696 4.793371 3.570007 20 H 6.377931 2.922876 5.072064 4.675710 2.889526 21 H 6.888222 3.904555 5.578420 5.226366 4.530447 22 C 7.034774 3.828545 5.080086 5.952092 4.048127 23 H 6.720919 3.504039 4.614790 5.881351 3.467392 24 H 8.059003 4.722731 6.141066 6.826839 4.584096 25 H 7.186953 4.349213 5.126231 6.332208 4.923337 26 C 5.002029 3.147733 3.744374 4.011848 4.811383 27 H 4.213568 3.060570 2.922292 3.754710 4.961962 28 H 5.925993 3.948205 4.369663 5.091291 5.389575 29 C 5.405318 3.980950 4.805310 4.011302 5.639914 30 H 6.337405 4.480494 5.679348 4.664351 5.835398 31 H 4.752585 3.689819 4.628713 3.130298 5.412280 32 H 5.783372 4.881757 5.276425 4.706453 6.650213 33 C 3.039747 5.958244 4.165776 4.886880 7.890139 34 H 3.856310 6.885185 5.232931 5.539479 8.832134 35 H 2.862304 6.062394 4.095624 5.107600 7.841524 36 C 3.898456 6.085713 4.088451 5.541697 8.059538 37 H 4.459797 6.278781 4.573433 5.671183 8.328758 38 H 4.758676 7.056369 4.896948 6.584104 8.973878 39 H 3.611075 5.355300 3.202052 5.234208 7.259665 40 H 2.729714 5.981180 4.412635 5.057721 7.222385 41 H 2.714752 5.868407 4.992466 4.371687 7.016349 42 H 2.715064 5.199091 4.234901 4.468585 6.036588 6 7 8 9 10 6 H 0.000000 7 H 1.760873 0.000000 8 H 1.751052 1.751918 0.000000 9 C 7.087336 7.159025 6.016747 0.000000 10 O 7.404272 7.499037 7.000728 3.464340 0.000000 11 O 3.708649 3.627537 4.380194 6.851735 5.459052 12 C 7.763799 8.087516 7.660391 4.606176 1.450029 13 H 8.450945 8.662100 8.412520 5.479727 2.073702 14 H 6.905346 7.344839 6.985832 4.864684 2.033582 15 C 8.600138 9.120489 8.471327 4.775901 2.462015 16 H 9.484300 9.903469 9.217063 4.862051 2.756725 17 H 9.037693 9.676138 9.096027 5.815355 3.398353 18 H 8.123914 8.762369 7.937008 4.216648 2.739257 19 C 3.593140 3.497830 4.655584 8.159241 6.905623 20 H 2.667286 2.903877 3.980941 8.122216 7.255034 21 H 4.391896 4.528328 5.616090 8.846230 7.264958 22 C 4.281500 3.558014 5.074918 8.834046 7.694551 23 H 3.909073 2.800173 4.390207 8.366900 7.609397 24 H 4.632909 3.986471 5.609819 9.831920 8.749054 25 H 5.259111 4.459622 5.914041 9.050183 7.596318 26 C 5.131669 5.013398 5.703036 7.071649 4.981704 27 H 5.464578 5.208575 5.709807 6.266202 4.097079 28 H 5.724994 5.383415 6.333784 7.969935 5.823436 29 C 5.730388 6.024051 6.520362 7.488430 5.065131 30 H 5.746452 6.165511 6.794794 8.397819 6.109948 31 H 5.459764 5.982545 6.186099 6.780509 4.484123 32 H 6.799062 7.007498 7.502274 7.855446 5.042527 33 C 8.574103 8.456388 8.016566 3.866318 1.451091 34 H 9.457277 9.448573 8.953308 4.435894 2.077381 35 H 8.595678 8.401153 7.826318 3.149405 2.036157 36 C 8.802800 8.455593 8.318053 5.011565 2.459940 37 H 8.987495 8.721551 8.709624 5.813800 2.765214 38 H 9.766890 9.318754 9.185389 5.558178 3.397389 39 H 8.065686 7.567399 7.532209 4.873975 2.717932 40 H 7.979116 7.879382 6.839627 1.100241 3.643885 41 H 7.570709 7.859383 6.607174 1.099689 3.774289 42 H 6.738773 6.756363 5.481229 1.098379 4.416316 11 12 13 14 15 11 O 0.000000 12 C 5.591702 0.000000 13 H 5.871025 1.095674 0.000000 14 H 4.731385 1.091707 1.774480 0.000000 15 C 6.846699 1.521391 2.179285 2.165241 0.000000 16 H 7.709599 2.180826 2.554240 3.084942 1.094227 17 H 7.175753 2.151446 2.502764 2.513085 1.095094 18 H 6.846668 2.164738 3.084616 2.492357 1.093478 19 C 1.451748 6.972358 7.217838 6.061580 8.189091 20 H 2.034608 7.346207 7.731327 6.393832 8.443299 21 H 2.075438 7.120570 7.276383 6.163563 8.304294 22 C 2.463561 7.938469 8.093724 7.135527 9.261889 23 H 2.735439 8.042759 8.276494 7.304492 9.358486 24 H 3.399904 8.936777 9.089416 8.091776 10.230381 25 H 2.761546 7.824712 7.836372 7.098281 9.227159 26 C 1.449841 4.937479 4.970444 4.153080 6.304302 27 H 2.031485 4.251270 4.271266 3.632379 5.699115 28 H 2.075840 5.804068 5.688272 5.097733 7.219114 29 C 2.459584 4.585451 4.579536 3.673877 5.780221 30 H 2.771399 5.563733 5.571479 4.601812 6.655557 31 H 2.711481 3.916776 4.119210 2.895985 4.969769 32 H 3.397101 4.414960 4.156627 3.657739 5.628986 33 C 6.484797 2.453526 2.548603 3.299606 3.226502 34 H 7.347370 2.547888 2.499877 3.586180 2.881488 35 H 6.884434 3.295072 3.585680 4.060427 3.869417 36 C 6.245071 3.236606 2.895575 3.891964 4.350516 37 H 6.106045 3.046100 2.377599 3.632062 4.245033 38 H 7.234712 4.174169 3.758896 4.925219 5.111957 39 H 5.543625 3.684524 3.501412 4.093063 4.954585 40 H 7.491288 4.906705 5.636619 5.356873 5.090910 41 H 7.462744 4.667929 5.614923 4.961991 4.485297 42 H 7.019120 5.562829 6.452520 5.692517 5.782177 16 17 18 19 20 16 H 0.000000 17 H 1.770018 0.000000 18 H 1.775573 1.772168 0.000000 19 C 9.090771 8.436063 8.164406 0.000000 20 H 9.381138 8.702684 8.279288 1.092015 0.000000 21 H 9.244105 8.412505 8.350577 1.095266 1.772609 22 C 10.081297 9.589966 9.293166 1.520909 2.164492 23 H 10.128492 9.799956 9.322026 2.161784 2.489772 24 H 11.082318 10.507122 10.241383 2.150953 2.510810 25 H 9.990241 9.543088 9.383272 2.181281 3.085138 26 C 7.117045 6.550695 6.530105 2.453990 3.303935 27 H 6.411562 6.083150 5.969300 3.297067 4.058135 28 H 7.979229 7.439848 7.524987 2.553672 3.593629 29 C 6.689441 5.784326 6.053843 3.222690 3.895690 30 H 7.610035 6.555174 6.877166 3.032289 3.646216 31 H 5.948596 4.973448 5.128565 3.659635 4.082919 32 H 6.455921 5.544560 6.091460 4.165892 4.932020 33 C 3.023382 4.156880 3.698021 7.929150 8.373986 34 H 2.354844 3.731477 3.511385 8.787430 9.233176 35 H 3.586323 4.898476 4.096192 8.323935 8.688293 36 C 4.237835 5.105139 4.971652 7.626098 8.238179 37 H 4.229749 4.796473 5.027898 7.440774 8.132656 38 H 4.797721 5.863587 5.762330 8.588681 9.226882 39 H 5.005882 5.740535 5.433245 6.892199 7.508743 40 H 4.958598 6.175517 4.699380 8.833746 8.889400 41 H 4.530547 5.472467 3.765984 8.764467 8.674036 42 H 5.931605 6.791010 5.149828 8.225833 8.081506 21 22 23 24 25 21 H 0.000000 22 C 2.180499 0.000000 23 H 3.083381 1.093236 0.000000 24 H 2.504799 1.095088 1.773256 0.000000 25 H 2.556138 1.094268 1.776486 1.769120 0.000000 26 C 2.559551 3.213932 3.676276 4.149210 3.008689 27 H 3.596235 3.871373 4.086270 4.903173 3.596886 28 H 2.534690 2.859176 3.470648 3.721128 2.323979 29 C 2.873964 4.319709 4.944654 5.074213 4.194540 30 H 2.349115 4.203208 4.994989 4.752773 4.166678 31 H 3.456370 4.926009 5.414507 5.706749 4.970827 32 H 3.751276 5.082748 5.732350 5.836259 4.754541 33 C 8.314751 8.531950 8.393093 9.614453 8.301241 34 H 9.089571 9.464684 9.386792 10.535823 9.216390 35 H 8.826864 8.857856 8.587289 9.946777 8.692130 36 C 7.983533 8.022503 7.924438 9.102903 7.616417 37 H 7.653942 7.893159 7.944075 8.942618 7.413831 38 H 8.962244 8.876594 8.737574 9.953652 8.409681 39 H 7.347238 7.163087 6.987468 8.249477 6.764921 40 H 9.528970 9.396583 8.903225 10.426756 9.513570 41 H 9.379367 9.569910 9.166182 10.547413 9.821358 42 H 9.002494 8.827656 8.254930 9.779338 9.137811 26 27 28 29 30 26 C 0.000000 27 H 1.092337 0.000000 28 H 1.095480 1.766907 0.000000 29 C 1.521648 2.175405 2.180184 0.000000 30 H 2.180753 3.092497 2.541377 1.094423 0.000000 31 H 2.161122 2.517178 3.082647 1.093215 1.775029 32 H 2.152623 2.511722 2.516607 1.095474 1.767299 33 C 5.880420 4.882235 6.560845 6.101551 7.184275 34 H 6.660849 5.716114 7.347469 6.685231 7.746952 35 H 6.465919 5.440914 7.159229 6.838928 7.914237 36 C 5.443152 4.398284 5.900410 5.842526 6.931843 37 H 5.100576 4.146290 5.496356 5.312226 6.376389 38 H 6.418073 5.367451 6.781388 6.864339 7.945583 39 H 4.853591 3.768848 5.258225 5.512785 6.586988 40 H 7.584270 6.680808 8.407688 8.069337 9.039114 41 H 7.662182 6.913375 8.622192 7.888079 8.765667 42 H 7.439536 6.694504 8.317089 7.973845 8.822416 31 32 33 34 35 31 H 0.000000 32 H 1.779238 0.000000 33 C 5.682403 5.915530 0.000000 34 H 6.216113 6.390116 1.095309 0.000000 35 H 6.387504 6.772049 1.093714 1.765471 0.000000 36 C 5.697824 5.520202 1.521340 2.182737 2.173105 37 H 5.252908 4.819250 2.177637 2.544479 3.089408 38 H 6.769292 6.481970 2.151913 2.515860 2.509877 39 H 5.456714 5.328408 2.163184 3.086009 2.514054 40 H 7.438872 8.330001 3.611812 4.131954 2.676975 41 H 7.073318 8.236570 4.257004 4.593778 3.640704 42 H 7.288188 8.453513 4.852381 5.494101 4.095068 36 37 38 39 40 36 C 0.000000 37 H 1.094648 0.000000 38 H 1.095120 1.768712 0.000000 39 H 1.093332 1.776889 1.776822 0.000000 40 H 4.707620 5.629150 5.052932 4.638049 0.000000 41 H 5.586926 6.304554 6.136388 5.618098 1.757927 42 H 5.867553 6.697918 6.399638 5.578767 1.751709 41 42 41 H 0.000000 42 H 1.755450 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.741893 -1.308487 0.001324 2 12 0 -1.834955 -1.139246 0.210226 3 17 0 -0.144734 -0.974626 -1.639367 4 17 0 0.088243 -0.735381 1.793300 5 6 0 -3.302663 -2.612238 0.488826 6 1 0 -3.834190 -2.517987 1.447455 7 1 0 -4.075279 -2.614723 -0.294151 8 1 0 -2.875090 -3.624103 0.486820 9 6 0 3.073840 -2.926481 -0.083097 10 8 0 2.734319 0.521031 -0.115334 11 8 0 -2.718121 0.731574 0.051452 12 6 0 2.747014 1.563265 0.892719 13 1 0 2.860929 2.528842 0.387560 14 1 0 1.759091 1.530554 1.356144 15 6 0 3.838403 1.337205 1.928284 16 1 0 4.835048 1.328495 1.476669 17 1 0 3.812117 2.142396 2.670043 18 1 0 3.685456 0.388501 2.450071 19 6 0 -4.155542 0.844034 0.220996 20 1 0 -4.434742 0.017651 0.877983 21 1 0 -4.368539 1.783773 0.741699 22 6 0 -4.892693 0.751583 -1.106116 23 1 0 -4.695422 -0.209871 -1.587629 24 1 0 -5.970856 0.833601 -0.932748 25 1 0 -4.602269 1.552223 -1.793177 26 6 0 -2.031091 1.962983 -0.285687 27 1 0 -1.137615 1.652595 -0.832094 28 1 0 -2.661730 2.534981 -0.975026 29 6 0 -1.676888 2.768023 0.956031 30 1 0 -2.568936 3.087160 1.503903 31 1 0 -1.050961 2.175609 1.628624 32 1 0 -1.126522 3.669380 0.664970 33 6 0 3.638266 0.721593 -1.232616 34 1 0 4.558965 1.181096 -0.857285 35 1 0 3.891563 -0.282131 -1.585591 36 6 0 2.994896 1.550280 -2.334354 37 1 0 2.740650 2.556680 -1.986831 38 1 0 3.693023 1.652770 -3.171852 39 1 0 2.084299 1.066199 -2.697469 40 1 0 3.774077 -2.874972 -0.930177 41 1 0 3.694699 -3.006889 0.820996 42 1 0 2.558467 -3.891261 -0.183229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4481768 0.2004779 0.1821428 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.7496791567 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8479 LenP2D= 22947. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.48D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003101 0.000727 -0.000654 Ang= 0.37 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003897745 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8479 LenP2D= 22947. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000152197 0.000002960 -0.000088725 2 12 0.000116866 -0.000051330 -0.000220844 3 17 -0.000196467 -0.000090801 0.000000194 4 17 -0.000003888 -0.000080497 0.000165349 5 6 0.000008470 0.000123627 0.000077462 6 1 -0.000008628 -0.000012885 -0.000040066 7 1 -0.000002553 -0.000003983 -0.000017376 8 1 0.000016010 -0.000037853 0.000005038 9 6 0.000088215 -0.000025063 0.000041221 10 8 -0.000357835 -0.000021078 0.000027699 11 8 0.000199974 0.000124822 0.000193232 12 6 -0.000008493 0.000013189 0.000041952 13 1 -0.000012738 -0.000004901 -0.000006345 14 1 0.000019819 -0.000005752 -0.000003405 15 6 -0.000003761 -0.000015730 0.000001663 16 1 0.000000246 0.000007202 0.000000339 17 1 -0.000001384 -0.000009473 0.000000452 18 1 -0.000005676 0.000005217 0.000008388 19 6 -0.000112327 0.000053233 -0.000027647 20 1 0.000041593 0.000009984 -0.000019397 21 1 -0.000019735 -0.000020909 0.000031721 22 6 0.000018252 -0.000021491 0.000016500 23 1 -0.000018542 0.000020766 -0.000035308 24 1 -0.000003128 -0.000013405 0.000002253 25 1 -0.000020292 0.000001014 -0.000007013 26 6 -0.000149684 0.000065086 -0.000066715 27 1 0.000052792 -0.000029913 -0.000003612 28 1 0.000042147 -0.000023497 -0.000010353 29 6 -0.000015201 -0.000045623 0.000029778 30 1 0.000016003 -0.000005129 -0.000014149 31 1 -0.000017092 0.000004847 0.000006812 32 1 0.000004696 0.000012814 0.000007353 33 6 0.000146854 0.000008639 -0.000035285 34 1 0.000028987 0.000008523 -0.000005822 35 1 -0.000003795 0.000030026 -0.000004836 36 6 0.000075291 -0.000033623 -0.000075732 37 1 -0.000010033 0.000014987 0.000006139 38 1 -0.000006457 0.000005595 -0.000005125 39 1 0.000004240 0.000012803 0.000057750 40 1 -0.000025680 0.000011681 -0.000033221 41 1 0.000018085 0.000005886 -0.000005143 42 1 -0.000047349 0.000010035 0.000004824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357835 RMS 0.000066006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236645 RMS 0.000041678 Search for a local minimum. Step number 33 out of a maximum of 50 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 30 31 32 33 DE= -1.95D-05 DEPred=-3.56D-06 R= 5.48D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 2.5227D+00 2.9292D-01 Trust test= 5.48D+00 RLast= 9.76D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00235 0.00244 0.00272 0.00285 Eigenvalues --- 0.00307 0.00416 0.00693 0.00783 0.00902 Eigenvalues --- 0.01183 0.01404 0.01434 0.01662 0.01790 Eigenvalues --- 0.02180 0.03777 0.04426 0.04437 0.04691 Eigenvalues --- 0.04818 0.04971 0.05162 0.05330 0.05358 Eigenvalues --- 0.05375 0.05384 0.05400 0.05431 0.05440 Eigenvalues --- 0.05483 0.05516 0.05529 0.05588 0.05613 Eigenvalues --- 0.05634 0.05663 0.05746 0.05981 0.08863 Eigenvalues --- 0.09372 0.09686 0.09733 0.09835 0.10863 Eigenvalues --- 0.11077 0.11122 0.11271 0.12035 0.12294 Eigenvalues --- 0.12922 0.12998 0.13185 0.13243 0.13775 Eigenvalues --- 0.13951 0.14607 0.14908 0.15432 0.15716 Eigenvalues --- 0.15779 0.15891 0.15958 0.15997 0.16000 Eigenvalues --- 0.16005 0.16019 0.16031 0.16046 0.16092 Eigenvalues --- 0.16129 0.16137 0.16261 0.16389 0.16528 Eigenvalues --- 0.16718 0.17099 0.19377 0.22739 0.22998 Eigenvalues --- 0.23835 0.24105 0.24923 0.26907 0.28511 Eigenvalues --- 0.28552 0.28856 0.29550 0.30781 0.35942 Eigenvalues --- 0.36971 0.37136 0.37199 0.37210 0.37222 Eigenvalues --- 0.37228 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37232 0.37234 0.37238 0.37242 0.37246 Eigenvalues --- 0.37253 0.37272 0.37291 0.37310 0.37340 Eigenvalues --- 0.37352 0.37383 0.37519 0.37707 0.38454 Eigenvalues --- 0.39279 0.41536 0.42829 0.54043 0.55816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.09009900D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47636 -0.69037 0.44117 -0.28895 0.06178 Iteration 1 RMS(Cart)= 0.01694135 RMS(Int)= 0.00006810 Iteration 2 RMS(Cart)= 0.00011426 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76672 -0.00007 -0.00035 0.00022 -0.00014 4.76658 R2 4.73345 0.00006 0.00152 0.00054 0.00205 4.73550 R3 3.96352 0.00001 -0.00003 0.00000 -0.00003 3.96349 R4 3.93937 -0.00005 -0.00038 -0.00081 -0.00119 3.93817 R5 4.74504 -0.00019 0.00025 -0.00198 -0.00173 4.74331 R6 4.76867 0.00016 -0.00018 0.00175 0.00157 4.77024 R7 3.96459 -0.00002 0.00017 -0.00019 -0.00002 3.96457 R8 3.92097 0.00016 -0.00152 0.00132 -0.00019 3.92078 R9 2.07902 0.00000 0.00001 0.00001 0.00002 2.07904 R10 2.07870 0.00000 -0.00007 -0.00001 -0.00008 2.07862 R11 2.07586 0.00002 0.00003 0.00003 0.00006 2.07591 R12 2.07915 -0.00002 0.00006 -0.00007 -0.00001 2.07914 R13 2.07811 -0.00001 0.00006 -0.00002 0.00004 2.07815 R14 2.07564 0.00001 -0.00002 0.00004 0.00003 2.07566 R15 2.74016 0.00004 -0.00007 0.00005 -0.00002 2.74014 R16 2.74216 0.00024 -0.00025 0.00034 0.00009 2.74225 R17 2.74341 0.00011 0.00034 0.00024 0.00058 2.74399 R18 2.73980 -0.00009 -0.00050 -0.00043 -0.00092 2.73888 R19 2.07052 -0.00001 -0.00002 -0.00005 -0.00007 2.07045 R20 2.06303 -0.00002 0.00001 -0.00004 -0.00003 2.06300 R21 2.87501 0.00002 0.00001 0.00005 0.00006 2.87507 R22 2.06779 0.00000 0.00001 0.00000 0.00001 2.06780 R23 2.06943 0.00000 0.00002 0.00000 0.00001 2.06944 R24 2.06637 0.00000 0.00000 -0.00003 -0.00002 2.06635 R25 2.06361 -0.00002 0.00000 -0.00008 -0.00008 2.06352 R26 2.06975 0.00003 -0.00012 0.00001 -0.00011 2.06964 R27 2.87410 -0.00001 0.00005 -0.00016 -0.00011 2.87400 R28 2.06592 0.00002 -0.00004 0.00005 0.00002 2.06593 R29 2.06942 -0.00001 -0.00003 0.00000 -0.00003 2.06938 R30 2.06787 -0.00002 -0.00002 -0.00005 -0.00007 2.06780 R31 2.06422 0.00006 0.00004 0.00013 0.00017 2.06439 R32 2.07016 -0.00002 0.00008 0.00006 0.00014 2.07030 R33 2.87550 0.00005 -0.00001 0.00031 0.00030 2.87579 R34 2.06816 -0.00002 0.00002 -0.00009 -0.00007 2.06809 R35 2.06588 0.00000 0.00004 0.00000 0.00003 2.06591 R36 2.07015 0.00001 -0.00003 0.00003 0.00000 2.07015 R37 2.06983 0.00000 0.00005 -0.00001 0.00004 2.06988 R38 2.06682 -0.00001 -0.00001 -0.00004 -0.00004 2.06678 R39 2.87492 0.00001 0.00006 -0.00001 0.00005 2.87496 R40 2.06858 0.00001 -0.00007 0.00000 -0.00007 2.06852 R41 2.06948 -0.00001 0.00002 -0.00001 0.00001 2.06949 R42 2.06610 -0.00003 0.00010 -0.00005 0.00005 2.06614 A1 1.51203 -0.00002 0.00049 -0.00026 0.00023 1.51226 A2 2.15424 -0.00003 -0.00113 -0.00058 -0.00170 2.15253 A3 1.77574 0.00001 0.00083 0.00018 0.00100 1.77674 A4 2.24534 0.00007 0.00185 0.00009 0.00195 2.24730 A5 1.72493 -0.00008 -0.00048 -0.00028 -0.00076 1.72417 A6 1.95244 0.00003 -0.00128 0.00074 -0.00053 1.95190 A7 1.50935 -0.00002 0.00071 -0.00007 0.00063 1.50999 A8 2.23288 -0.00004 -0.00225 0.00066 -0.00161 2.23128 A9 1.74268 0.00004 0.00177 0.00015 0.00192 1.74460 A10 2.16787 0.00008 -0.00192 0.00048 -0.00145 2.16642 A11 1.80092 -0.00002 0.00146 -0.00007 0.00140 1.80232 A12 1.92350 -0.00004 0.00112 -0.00107 0.00005 1.92355 A13 1.58647 0.00007 -0.00053 0.00042 -0.00010 1.58637 A14 1.58852 -0.00003 -0.00084 -0.00044 -0.00127 1.58724 A15 1.97529 0.00006 -0.00055 -0.00018 -0.00073 1.97456 A16 1.98061 0.00002 0.00144 0.00042 0.00187 1.98247 A17 1.95432 -0.00006 -0.00104 -0.00016 -0.00120 1.95312 A18 1.85571 -0.00002 0.00011 0.00009 0.00020 1.85591 A19 1.84269 -0.00001 0.00006 -0.00021 -0.00016 1.84253 A20 1.84420 0.00001 -0.00003 0.00002 -0.00001 1.84419 A21 1.98127 0.00002 -0.00050 0.00046 -0.00004 1.98123 A22 1.96259 0.00003 0.00041 0.00031 0.00072 1.96330 A23 1.96416 -0.00006 0.00039 -0.00083 -0.00044 1.96372 A24 1.85154 -0.00001 -0.00008 0.00015 0.00008 1.85162 A25 1.84373 0.00001 -0.00018 -0.00003 -0.00021 1.84352 A26 1.85004 0.00001 -0.00007 -0.00006 -0.00013 1.84991 A27 2.20940 0.00008 0.00099 0.00054 0.00153 2.21092 A28 2.04987 -0.00018 -0.00092 -0.00075 -0.00167 2.04820 A29 2.01581 0.00010 -0.00026 0.00023 -0.00003 2.01579 A30 2.07414 -0.00011 -0.00096 -0.00047 -0.00144 2.07269 A31 2.19186 0.00006 0.00044 0.00027 0.00069 2.19256 A32 2.01590 0.00006 0.00077 0.00033 0.00109 2.01699 A33 1.89001 0.00000 0.00007 -0.00011 -0.00004 1.88997 A34 1.83967 0.00000 0.00013 0.00000 0.00013 1.83980 A35 1.95269 0.00000 -0.00003 -0.00001 -0.00004 1.95265 A36 1.89252 0.00000 0.00009 0.00008 0.00017 1.89269 A37 1.95000 0.00000 -0.00004 0.00004 0.00000 1.95000 A38 1.93454 0.00000 -0.00020 0.00000 -0.00021 1.93433 A39 1.95373 -0.00001 -0.00013 0.00009 -0.00004 1.95369 A40 1.91195 0.00002 -0.00001 0.00002 0.00001 1.91197 A41 1.93198 0.00000 0.00008 -0.00008 0.00000 1.93198 A42 1.88312 0.00000 0.00006 -0.00003 0.00003 1.88315 A43 1.89382 0.00001 0.00003 0.00004 0.00007 1.89389 A44 1.88741 -0.00001 -0.00002 -0.00004 -0.00007 1.88734 A45 1.83878 -0.00004 0.00005 -0.00049 -0.00044 1.83834 A46 1.89077 -0.00005 0.00005 0.00008 0.00012 1.89089 A47 1.95334 0.00011 -0.00040 0.00032 -0.00007 1.95327 A48 1.88973 0.00002 0.00015 0.00012 0.00028 1.89000 A49 1.93376 -0.00004 0.00004 -0.00025 -0.00021 1.93355 A50 1.95275 -0.00001 0.00012 0.00019 0.00030 1.95305 A51 1.92871 0.00004 -0.00040 0.00038 -0.00002 1.92870 A52 1.91186 -0.00003 0.00010 -0.00029 -0.00019 1.91167 A53 1.95493 0.00001 0.00008 -0.00011 -0.00003 1.95490 A54 1.88942 -0.00001 0.00009 -0.00020 -0.00011 1.88930 A55 1.89551 0.00000 0.00016 0.00026 0.00042 1.89593 A56 1.88168 0.00000 -0.00002 -0.00005 -0.00007 1.88161 A57 1.83649 0.00001 -0.00003 -0.00062 -0.00065 1.83583 A58 1.89337 0.00002 0.00003 0.00057 0.00060 1.89397 A59 1.94970 -0.00003 0.00091 0.00024 0.00115 1.95084 A60 1.88018 -0.00001 -0.00015 -0.00010 -0.00025 1.87993 A61 1.94779 0.00000 -0.00044 -0.00035 -0.00079 1.94701 A62 1.95116 0.00001 -0.00032 0.00022 -0.00010 1.95106 A63 1.95309 -0.00002 0.00038 0.00010 0.00048 1.95357 A64 1.92692 0.00002 0.00008 0.00010 0.00019 1.92710 A65 1.91287 0.00000 -0.00037 0.00005 -0.00033 1.91254 A66 1.89306 -0.00001 -0.00004 -0.00024 -0.00028 1.89277 A67 1.87819 0.00001 -0.00008 -0.00020 -0.00028 1.87791 A68 1.89831 0.00000 0.00002 0.00018 0.00020 1.89851 A69 1.89418 0.00000 -0.00010 0.00010 0.00000 1.89418 A70 1.83995 -0.00004 0.00018 -0.00026 -0.00008 1.83987 A71 1.94921 0.00011 -0.00029 0.00029 0.00000 1.94921 A72 1.87645 0.00002 -0.00002 -0.00003 -0.00005 1.87640 A73 1.95533 -0.00005 0.00019 0.00000 0.00020 1.95552 A74 1.94348 -0.00003 0.00004 -0.00012 -0.00008 1.94339 A75 1.94884 0.00000 0.00028 -0.00011 0.00017 1.94902 A76 1.91263 0.00000 -0.00005 -0.00001 -0.00006 1.91257 A77 1.93003 0.00005 -0.00035 0.00029 -0.00005 1.92998 A78 1.88054 0.00000 0.00008 0.00002 0.00010 1.88064 A79 1.89553 -0.00004 0.00021 -0.00017 0.00003 1.89557 A80 1.89483 -0.00002 -0.00017 -0.00003 -0.00020 1.89462 D1 -0.29357 -0.00003 -0.00025 -0.00069 -0.00093 -0.29450 D2 2.06786 0.00003 0.00200 -0.00113 0.00087 2.06873 D3 -2.00973 0.00006 0.00017 -0.00034 -0.00017 -2.00990 D4 0.29208 0.00000 0.00027 0.00044 0.00071 0.29280 D5 -1.99894 0.00003 0.00022 0.00148 0.00169 -1.99725 D6 2.06135 0.00002 0.00120 0.00059 0.00178 2.06313 D7 1.23691 -0.00002 -0.01066 -0.00618 -0.01684 1.22007 D8 -2.94408 0.00000 -0.01082 -0.00541 -0.01623 -2.96030 D9 -0.85620 -0.00001 -0.01034 -0.00586 -0.01620 -0.87240 D10 -3.02237 -0.00002 -0.00909 -0.00723 -0.01632 -3.03870 D11 -0.92017 0.00001 -0.00925 -0.00646 -0.01571 -0.93589 D12 1.16770 -0.00001 -0.00878 -0.00691 -0.01569 1.15201 D13 -0.88973 -0.00005 -0.00958 -0.00670 -0.01628 -0.90601 D14 1.21247 -0.00002 -0.00974 -0.00593 -0.01567 1.19680 D15 -2.98285 -0.00003 -0.00926 -0.00638 -0.01564 -2.99849 D16 1.88410 -0.00001 -0.00232 -0.00087 -0.00319 1.88091 D17 -1.40080 -0.00002 -0.00398 -0.00071 -0.00469 -1.40549 D18 0.34172 0.00003 -0.00285 -0.00057 -0.00342 0.33830 D19 -2.94318 0.00002 -0.00451 -0.00041 -0.00492 -2.94810 D20 -2.06720 -0.00001 -0.00398 -0.00098 -0.00496 -2.07215 D21 0.93109 -0.00003 -0.00564 -0.00081 -0.00646 0.92463 D22 0.29139 0.00002 0.00035 0.00060 0.00095 0.29234 D23 -2.00857 -0.00004 0.00375 -0.00041 0.00335 -2.00522 D24 2.08530 0.00000 0.00190 0.00052 0.00243 2.08773 D25 -0.29351 -0.00001 -0.00023 -0.00058 -0.00081 -0.29432 D26 2.05684 -0.00004 -0.00377 0.00052 -0.00325 2.05360 D27 -2.02660 -0.00005 -0.00217 -0.00072 -0.00290 -2.02950 D28 3.01757 -0.00001 -0.01765 -0.00608 -0.02372 2.99384 D29 -1.14877 0.00002 -0.01683 -0.00577 -0.02259 -1.17136 D30 0.93725 0.00001 -0.01659 -0.00556 -0.02215 0.91511 D31 0.99587 -0.00002 -0.01396 -0.00728 -0.02125 0.97462 D32 3.11272 0.00001 -0.01314 -0.00697 -0.02012 3.09260 D33 -1.08444 0.00000 -0.01291 -0.00676 -0.01968 -1.10412 D34 -1.15032 -0.00002 -0.01565 -0.00647 -0.02212 -1.17244 D35 0.96653 0.00001 -0.01483 -0.00616 -0.02099 0.94555 D36 3.05256 0.00000 -0.01460 -0.00595 -0.02055 3.03201 D37 2.45032 0.00002 0.01025 0.00794 0.01818 2.46850 D38 -0.63418 -0.00003 0.00502 0.00507 0.01010 -0.62408 D39 -2.28541 0.00000 0.01163 0.00789 0.01952 -2.26589 D40 0.91327 -0.00004 0.00641 0.00502 0.01144 0.92471 D41 0.06298 0.00006 0.01105 0.00770 0.01876 0.08173 D42 -3.02152 0.00002 0.00583 0.00484 0.01067 -3.01085 D43 -2.62175 -0.00001 -0.00427 0.00100 -0.00327 -2.62502 D44 -0.59924 -0.00002 -0.00406 0.00103 -0.00303 -0.60227 D45 1.50482 -0.00002 -0.00425 0.00103 -0.00322 1.50160 D46 0.66072 0.00002 -0.00258 0.00091 -0.00168 0.65905 D47 2.68324 0.00002 -0.00238 0.00094 -0.00143 2.68180 D48 -1.49589 0.00001 -0.00256 0.00094 -0.00163 -1.49752 D49 -2.36926 0.00002 0.00197 0.00171 0.00367 -2.36559 D50 -0.36317 0.00003 0.00199 0.00159 0.00358 -0.35960 D51 1.74995 0.00002 0.00199 0.00144 0.00342 1.75338 D52 0.64494 0.00001 0.00060 0.00189 0.00249 0.64743 D53 2.65103 0.00002 0.00062 0.00177 0.00239 2.65342 D54 -1.51903 0.00001 0.00062 0.00162 0.00224 -1.51679 D55 0.48509 -0.00003 -0.00518 -0.00236 -0.00754 0.47754 D56 2.50429 -0.00005 -0.00496 -0.00243 -0.00739 2.49690 D57 -1.61783 -0.00001 -0.00504 -0.00192 -0.00697 -1.62480 D58 -2.70794 0.00001 -0.00048 0.00022 -0.00026 -2.70821 D59 -0.68874 -0.00001 -0.00026 0.00015 -0.00011 -0.68885 D60 1.47232 0.00002 -0.00034 0.00066 0.00031 1.47264 D61 0.41258 0.00000 0.00216 -0.00207 0.00010 0.41268 D62 2.42086 0.00000 0.00199 -0.00223 -0.00024 2.42063 D63 -1.70388 0.00001 0.00221 -0.00139 0.00083 -1.70305 D64 -2.67360 -0.00004 -0.00285 -0.00482 -0.00768 -2.68128 D65 -0.66532 -0.00004 -0.00303 -0.00499 -0.00802 -0.67334 D66 1.49312 -0.00003 -0.00280 -0.00415 -0.00695 1.48617 D67 1.05584 0.00000 -0.00039 -0.00123 -0.00162 1.05421 D68 -3.13925 0.00001 -0.00041 -0.00120 -0.00161 -3.14085 D69 -1.05946 0.00000 -0.00039 -0.00129 -0.00168 -1.06114 D70 -1.06659 0.00000 -0.00043 -0.00112 -0.00155 -1.06814 D71 1.02151 0.00000 -0.00045 -0.00109 -0.00153 1.01998 D72 3.10129 0.00000 -0.00043 -0.00117 -0.00161 3.09969 D73 3.10372 0.00000 -0.00038 -0.00124 -0.00162 3.10210 D74 -1.09136 0.00000 -0.00040 -0.00121 -0.00161 -1.09296 D75 0.98843 0.00000 -0.00038 -0.00130 -0.00168 0.98675 D76 1.05444 0.00001 -0.00038 0.00147 0.00109 1.05554 D77 3.13463 -0.00001 -0.00045 0.00128 0.00083 3.13546 D78 -1.06155 -0.00002 -0.00036 0.00095 0.00059 -1.06096 D79 -0.99224 0.00002 -0.00022 0.00205 0.00183 -0.99041 D80 1.08795 0.00000 -0.00029 0.00186 0.00156 1.08951 D81 -3.10823 -0.00001 -0.00020 0.00153 0.00133 -3.10690 D82 -3.10289 0.00002 -0.00052 0.00194 0.00142 -3.10146 D83 -1.02269 0.00001 -0.00060 0.00175 0.00115 -1.02154 D84 1.06431 0.00000 -0.00050 0.00142 0.00092 1.06523 D85 -1.09744 -0.00001 -0.00017 -0.00236 -0.00253 -1.09996 D86 1.01293 -0.00001 0.00009 -0.00253 -0.00243 1.01050 D87 3.10362 0.00000 -0.00006 -0.00221 -0.00227 3.10135 D88 3.13515 0.00000 -0.00043 -0.00151 -0.00194 3.13321 D89 -1.03767 -0.00001 -0.00017 -0.00167 -0.00184 -1.03951 D90 1.05302 0.00001 -0.00032 -0.00136 -0.00168 1.05134 D91 1.02803 0.00001 0.00029 -0.00129 -0.00100 1.02703 D92 3.13840 0.00000 0.00055 -0.00146 -0.00090 3.13749 D93 -1.05410 0.00001 0.00040 -0.00114 -0.00074 -1.05484 D94 1.09130 0.00001 0.00012 0.00212 0.00223 1.09353 D95 -3.10966 0.00001 0.00036 0.00207 0.00243 -3.10723 D96 -1.02149 0.00003 -0.00010 0.00220 0.00211 -1.01939 D97 -1.03785 -0.00002 0.00032 0.00177 0.00209 -1.03576 D98 1.04437 -0.00002 0.00056 0.00172 0.00229 1.04665 D99 3.13254 -0.00001 0.00010 0.00186 0.00196 3.13450 D100 -3.14007 0.00001 0.00018 0.00190 0.00208 -3.13799 D101 -1.05785 0.00001 0.00042 0.00185 0.00227 -1.05558 D102 1.03032 0.00002 -0.00004 0.00199 0.00195 1.03227 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.078545 0.001800 NO RMS Displacement 0.016938 0.001200 NO Predicted change in Energy=-3.528242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.242100 -2.407912 0.218432 2 12 0 -2.957018 -0.125993 -0.312490 3 17 0 -0.452795 0.038029 -0.360621 4 17 0 -2.637276 -2.290849 0.945793 5 6 0 -4.293940 0.120207 -1.910445 6 1 0 -5.329260 -0.148726 -1.653174 7 1 0 -4.329106 1.148073 -2.300526 8 1 0 -4.029047 -0.513499 -2.767771 9 6 0 0.682666 -3.813250 -1.034115 10 8 0 0.664345 -2.325487 2.093155 11 8 0 -3.377278 1.240827 1.190812 12 6 0 0.041890 -2.617777 3.369739 13 1 0 0.535587 -2.013956 4.139209 14 1 0 -0.990946 -2.277483 3.273606 15 6 0 0.093963 -4.102179 3.699229 16 1 0 1.122161 -4.471486 3.760636 17 1 0 -0.385739 -4.279616 4.667551 18 1 0 -0.439606 -4.684755 2.943204 19 6 0 -4.539920 2.099173 1.049501 20 1 0 -5.237789 1.539205 0.423552 21 1 0 -4.993641 2.230262 2.037647 22 6 0 -4.187157 3.431258 0.405993 23 1 0 -3.774128 3.275925 -0.594238 24 1 0 -5.090365 4.043389 0.312775 25 1 0 -3.461174 3.994286 1.000376 26 6 0 -2.571945 1.468425 2.374139 27 1 0 -1.567145 1.134783 2.104966 28 1 0 -2.526011 2.546844 2.561601 29 6 0 -3.109765 0.708283 3.577809 30 1 0 -4.113099 1.043628 3.858064 31 1 0 -3.149969 -0.363329 3.365226 32 1 0 -2.453066 0.872510 4.439110 33 6 0 2.100268 -2.119350 2.130998 34 1 0 2.532064 -2.811122 2.862267 35 1 0 2.462805 -2.416573 1.142876 36 6 0 2.452334 -0.671394 2.437629 37 1 0 2.094995 -0.369371 3.427208 38 1 0 3.540306 -0.547237 2.423250 39 1 0 2.016016 -0.003220 1.690235 40 1 0 1.773190 -3.686499 -1.106287 41 1 0 0.517550 -4.847777 -0.699672 42 1 0 0.310349 -3.765865 -2.066394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586058 0.000000 3 Cl 2.522365 2.510050 0.000000 4 Cl 2.505918 2.524304 3.449977 0.000000 5 C 5.228854 2.097960 4.142837 4.088498 0.000000 6 H 5.872480 2.724974 5.048314 4.311622 1.100182 7 H 5.974429 2.730963 4.474507 5.022654 1.099958 8 H 5.181427 2.706993 4.346048 4.345866 1.098526 9 C 2.097389 5.231052 4.071267 4.154486 6.403643 10 O 2.083992 4.872286 3.585419 3.495475 6.826040 11 O 4.907969 2.074785 3.522253 3.616679 3.422551 12 C 3.171029 5.362951 4.605823 3.627717 7.360457 13 H 4.016527 5.964924 5.043413 4.510171 8.029776 14 H 3.148312 4.621086 4.342673 2.851193 6.597960 15 C 3.885798 6.419691 5.824315 4.280420 8.279534 16 H 4.320504 7.218958 6.308801 5.178020 9.087296 17 H 4.828930 6.976020 6.627901 4.782896 8.826240 18 H 3.556318 6.141597 5.763689 3.814471 7.842286 19 C 6.282974 3.051552 4.789713 4.785719 3.569046 20 H 6.370143 2.918315 5.075887 4.658832 2.889973 21 H 6.884718 3.901656 5.583624 5.213928 4.530932 22 C 7.049437 3.831905 5.103641 5.952816 4.042319 23 H 6.741043 3.510000 4.644330 5.886688 3.458491 24 H 8.070556 4.725027 6.164692 6.822091 4.579122 25 H 7.208468 4.353676 5.153118 6.339141 4.916794 26 C 5.010114 3.147765 3.743760 4.022012 4.810469 27 H 4.226753 3.060293 2.919548 3.771448 4.958659 28 H 5.937701 3.948446 4.373987 5.101616 5.386402 29 C 5.405514 3.981680 4.797912 4.018152 5.645267 30 H 6.335984 4.483086 5.675065 4.666703 5.844751 31 H 4.747456 3.690414 4.617118 3.135578 5.419888 32 H 5.784778 4.881463 5.266390 4.716359 6.653693 33 C 3.037740 5.959886 4.169003 4.886558 7.888902 34 H 3.853366 6.886147 5.235843 5.537657 8.829825 35 H 2.858528 6.061297 4.097109 5.105436 7.836557 36 C 3.898757 6.092758 4.095517 5.545480 8.065023 37 H 4.462499 6.290263 4.583106 5.678370 8.339587 38 H 4.757092 7.062360 4.902788 6.586773 8.977850 39 H 3.612179 5.362560 3.209788 5.238375 7.266063 40 H 2.729663 5.973456 4.402628 5.060739 7.207479 41 H 2.715313 5.875183 4.992757 4.381594 7.021202 42 H 2.714714 5.196204 4.238120 4.465136 6.027052 6 7 8 9 10 6 H 0.000000 7 H 1.760983 0.000000 8 H 1.750982 1.751906 0.000000 9 C 7.067900 7.164941 6.007841 0.000000 10 O 7.395713 7.503640 6.995701 3.463177 0.000000 11 O 3.718783 3.619948 4.378681 6.853987 5.465119 12 C 7.757262 8.089446 7.659605 4.608002 1.450017 13 H 8.451462 8.667979 8.413895 5.479268 2.073636 14 H 6.901140 7.344978 6.988558 4.869910 2.033656 15 C 8.584250 9.117332 8.467581 4.778556 2.462000 16 H 9.466594 9.901184 9.209816 4.859637 2.755975 17 H 9.025198 9.672851 9.096227 5.819620 3.398354 18 H 8.100059 8.754815 7.930870 4.223515 2.739970 19 C 3.602854 3.488799 4.653882 8.159265 6.910225 20 H 2.677735 2.898153 3.982360 8.113283 7.249732 21 H 4.403905 4.520231 5.617002 8.841958 7.264347 22 C 4.284956 3.543773 5.065460 8.847145 7.715160 23 H 3.907431 2.783375 4.375953 8.385279 7.635309 24 H 4.636363 3.973879 5.601910 9.842194 8.766358 25 H 5.262663 4.444119 5.902672 9.070181 7.625851 26 C 5.141712 5.004271 5.700036 7.078473 4.994626 27 H 5.470330 5.199708 5.702750 6.276823 4.117421 28 H 5.734861 5.371033 6.326691 7.979698 5.842724 29 C 5.746634 6.019554 6.527191 7.489769 5.064767 30 H 5.768405 6.163263 6.806865 8.397741 6.106539 31 H 5.475372 5.981258 6.197499 6.778293 4.474061 32 H 6.814054 7.001297 7.506256 7.857821 5.044694 33 C 8.567450 8.464710 8.009070 3.859642 1.451137 34 H 9.448702 9.455438 8.945646 4.427903 2.077438 35 H 8.583548 8.407959 7.814026 3.139887 2.036120 36 C 8.806875 8.470449 8.314411 5.005596 2.459998 37 H 8.998806 8.739488 8.712200 5.810196 2.766378 38 H 9.769608 9.333583 9.178395 5.548542 3.397394 39 H 8.071718 7.583682 7.528412 4.869931 2.717036 40 H 7.953598 7.876377 6.818681 1.100235 3.649427 41 H 7.561443 7.874200 6.613210 1.099710 3.766082 42 H 6.712647 6.762111 5.468105 1.098392 4.416091 11 12 13 14 15 11 O 0.000000 12 C 5.597075 0.000000 13 H 5.881935 1.095637 0.000000 14 H 4.734037 1.091693 1.774547 0.000000 15 C 6.847582 1.521422 2.179286 2.165109 0.000000 16 H 7.712292 2.180831 2.554768 3.084813 1.094234 17 H 7.177207 2.151486 2.502240 2.513542 1.095100 18 H 6.842025 2.164756 3.084574 2.491606 1.093465 19 C 1.452056 6.973243 7.226680 6.057803 8.182341 20 H 2.034508 7.337270 7.730649 6.381661 8.425132 21 H 2.075751 7.115794 7.280269 6.153773 8.291223 22 C 2.463703 7.953581 8.117362 7.143437 9.269631 23 H 2.735968 8.062930 8.304337 7.317559 9.371895 24 H 3.399996 8.947414 9.109576 8.094763 10.232087 25 H 2.761312 7.848867 7.869265 7.113697 9.245299 26 C 1.449353 4.951808 4.989910 4.164183 6.316214 27 H 2.030641 4.274383 4.298161 3.652573 5.720728 28 H 2.075909 5.824132 5.715166 5.112485 7.236571 29 C 2.460268 4.586818 4.584140 3.673789 5.780930 30 H 2.773906 5.559522 5.571189 4.595564 6.648603 31 H 2.711653 3.907752 4.111805 2.886825 4.961215 32 H 3.397243 4.421591 4.165774 3.663147 5.637580 33 C 6.494478 2.453533 2.547988 3.299419 3.227417 34 H 7.357471 2.548701 2.500395 3.586861 2.882997 35 H 6.890968 3.295486 3.585287 4.060512 3.871385 36 C 6.260632 3.235348 2.893401 3.890316 4.350153 37 H 6.126987 3.045303 2.375575 3.631462 4.244052 38 H 7.250451 4.173953 3.758206 4.924337 5.113024 39 H 5.557400 3.681550 3.497457 4.089151 4.952960 40 H 7.488827 4.916744 5.643074 5.367424 5.107404 41 H 7.470924 4.664682 5.607641 4.966781 4.481704 42 H 7.019612 5.562529 6.452088 5.694230 5.779476 16 17 18 19 20 16 H 0.000000 17 H 1.770048 0.000000 18 H 1.775611 1.772120 0.000000 19 C 9.087518 8.428313 8.149869 0.000000 20 H 9.365549 8.684043 8.252810 1.091970 0.000000 21 H 9.234996 8.398075 8.329269 1.095208 1.772702 22 C 10.094347 9.595271 9.292536 1.520853 2.164255 23 H 10.146968 9.810903 9.327645 2.161727 2.488855 24 H 11.089920 10.505713 10.233729 2.150751 2.510965 25 H 10.014753 9.558448 9.393093 2.181183 3.084884 26 C 7.131012 6.563476 6.536996 2.454676 3.304017 27 H 6.434584 6.105595 5.986736 3.298704 4.057627 28 H 8.000237 7.457637 7.536227 2.557868 3.597267 29 C 6.691235 5.786794 6.051225 3.220600 3.894645 30 H 7.604862 6.548695 6.866286 3.030575 3.647794 31 H 5.940067 4.967325 5.118485 3.654924 4.078244 32 H 6.465359 5.556117 6.097126 4.165227 4.931924 33 C 3.024063 4.157052 3.700262 7.940887 8.375409 34 H 2.356205 3.732171 3.513954 8.798300 9.232730 35 H 3.587849 4.899844 4.099978 8.332998 8.687046 36 C 4.237972 5.103575 4.972523 7.648174 8.251137 37 H 4.229058 4.794008 5.028021 7.467885 8.150726 38 H 4.799558 5.863563 5.764469 8.612824 9.241590 39 H 5.005091 5.737631 5.432934 6.914543 7.523381 40 H 4.972623 6.192735 4.721372 8.830447 8.877061 41 H 4.516802 5.472277 3.770049 8.769135 8.670588 42 H 5.925473 6.789293 5.148093 8.223904 8.070033 21 22 23 24 25 21 H 0.000000 22 C 2.180620 0.000000 23 H 3.083414 1.093244 0.000000 24 H 2.504390 1.095071 1.773177 0.000000 25 H 2.556592 1.094232 1.776733 1.769031 0.000000 26 C 2.560905 3.214844 3.677440 4.149952 3.009639 27 H 3.597983 3.876179 4.091572 4.907649 3.603362 28 H 2.542430 2.861510 3.471120 3.724618 2.325304 29 C 2.870106 4.316919 4.943698 5.070124 4.190998 30 H 2.344648 4.197983 4.992099 4.745808 4.159059 31 H 3.447942 4.922571 5.413973 5.701031 4.967713 32 H 3.750338 5.081368 5.732033 5.834078 4.752542 33 C 8.321742 8.562511 8.428786 9.643158 8.341732 34 H 9.095702 9.494658 9.421658 10.563412 9.257382 35 H 8.831324 8.886063 8.620988 9.973493 8.730003 36 C 8.001384 8.064871 7.971348 9.145300 7.668367 37 H 7.677091 7.939644 7.994174 8.988968 7.470075 38 H 8.982841 8.922524 8.787647 10.000822 8.465856 39 H 7.365082 7.205850 7.035438 8.292955 6.815833 40 H 9.522730 9.406125 8.916854 10.434237 9.530533 41 H 9.378954 9.586406 9.188262 10.560616 9.843906 42 H 8.996055 8.839617 8.272666 9.788392 9.156933 26 27 28 29 30 26 C 0.000000 27 H 1.092426 0.000000 28 H 1.095554 1.766877 0.000000 29 C 1.521805 2.175051 2.180311 0.000000 30 H 2.181203 3.092499 2.541520 1.094385 0.000000 31 H 2.161409 2.517524 3.082895 1.093233 1.774834 32 H 2.152522 2.510353 2.516695 1.095474 1.767090 33 C 5.895831 4.903058 6.584925 6.101902 7.182835 34 H 6.678600 5.739965 7.374437 6.687933 7.746542 35 H 6.477494 5.456945 7.178898 6.837190 7.911243 36 C 5.461341 4.419181 5.929279 5.842985 6.932810 37 H 5.125112 4.173976 5.532385 5.317287 6.381429 38 H 6.436219 5.386701 6.811217 6.865332 7.947588 39 H 4.866503 3.782341 5.281299 5.508431 6.584940 40 H 7.587279 6.686909 8.413745 8.068340 9.036996 41 H 7.673832 6.928418 8.635947 7.894559 8.770663 42 H 7.444713 6.703849 8.325478 7.973219 8.820280 31 32 33 34 35 31 H 0.000000 32 H 1.779381 0.000000 33 C 5.672030 5.917048 0.000000 34 H 6.207267 6.395866 1.095331 0.000000 35 H 6.376354 6.771190 1.093691 1.765438 0.000000 36 C 5.686928 5.518380 1.521364 2.182913 2.173049 37 H 5.245334 4.821937 2.177754 2.544078 3.089416 38 H 6.758766 6.480731 2.151896 2.516836 2.508940 39 H 5.442672 5.319391 2.163186 3.086143 2.514655 40 H 7.434742 8.330500 3.611503 4.134198 2.673390 41 H 7.077031 8.243380 4.238161 4.570956 3.617976 42 H 7.283787 8.454145 4.851075 5.489923 4.093052 36 37 38 39 40 36 C 0.000000 37 H 1.094612 0.000000 38 H 1.095127 1.768754 0.000000 39 H 1.093356 1.776902 1.776717 0.000000 40 H 4.702279 5.626675 5.043341 4.630987 0.000000 41 H 5.570298 6.290913 6.114273 5.605959 1.757991 42 H 5.869419 6.700806 6.399148 5.583822 1.751574 41 42 41 H 0.000000 42 H 1.755390 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.743004 -1.307089 0.004337 2 12 0 -1.833365 -1.137416 0.205842 3 17 0 -0.140454 -0.975039 -1.640245 4 17 0 0.086263 -0.729396 1.793500 5 6 0 -3.296992 -2.614578 0.483732 6 1 0 -3.814793 -2.533441 1.451049 7 1 0 -4.080630 -2.608451 -0.288137 8 1 0 -2.867984 -3.625654 0.462837 9 6 0 3.074243 -2.925674 -0.079490 10 8 0 2.737033 0.520899 -0.111369 11 8 0 -2.721882 0.730420 0.043177 12 6 0 2.746727 1.566593 0.893111 13 1 0 2.867560 2.529926 0.385362 14 1 0 1.755722 1.539018 1.350213 15 6 0 3.830362 1.340193 1.936760 16 1 0 4.829831 1.324699 1.491597 17 1 0 3.803115 2.148921 2.674636 18 1 0 3.669530 0.394690 2.461947 19 6 0 -4.157174 0.840233 0.233816 20 1 0 -4.424447 0.014242 0.896161 21 1 0 -4.364532 1.780374 0.755944 22 6 0 -4.913592 0.743302 -1.082022 23 1 0 -4.722236 -0.219245 -1.563758 24 1 0 -5.989153 0.824275 -0.892829 25 1 0 -4.634616 1.542683 -1.775207 26 6 0 -2.041372 1.961432 -0.306308 27 1 0 -1.151556 1.649789 -0.858123 28 1 0 -2.678632 2.528087 -0.994089 29 6 0 -1.677837 2.775300 0.927122 30 1 0 -2.565393 3.097958 1.480128 31 1 0 -1.046177 2.188063 1.598925 32 1 0 -1.130574 3.674957 0.625159 33 6 0 3.647691 0.715390 -1.224327 34 1 0 4.568440 1.171596 -0.845054 35 1 0 3.898454 -0.290117 -1.573949 36 6 0 3.013573 1.544493 -2.331138 37 1 0 2.763714 2.553395 -1.987827 38 1 0 3.715621 1.640221 -3.166164 39 1 0 2.101707 1.064490 -2.696549 40 1 0 3.764322 -2.882642 -0.935327 41 1 0 3.705773 -2.997816 0.817910 42 1 0 2.557540 -3.891224 -0.164321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4488270 0.2001505 0.1817957 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.4873662668 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8475 LenP2D= 22931. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.47D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000989 0.000329 -0.000219 Ang= 0.12 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003902124 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8475 LenP2D= 22931. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000058106 -0.000003485 -0.000077656 2 12 0.000122530 -0.000059073 -0.000252406 3 17 -0.000186719 -0.000054656 0.000046566 4 17 0.000093475 -0.000026770 0.000105790 5 6 -0.000055121 0.000010865 0.000104754 6 1 -0.000010561 0.000027395 -0.000061414 7 1 0.000018525 0.000008101 -0.000002922 8 1 0.000007933 -0.000027209 -0.000008408 9 6 0.000069226 -0.000052414 0.000021736 10 8 -0.000286495 -0.000016347 0.000051743 11 8 -0.000035624 0.000089228 0.000036449 12 6 -0.000027641 -0.000041217 0.000033965 13 1 -0.000017187 0.000003585 -0.000002366 14 1 0.000022804 0.000005681 -0.000001407 15 6 0.000010004 0.000000633 0.000002198 16 1 -0.000001274 0.000009613 0.000008160 17 1 -0.000003091 -0.000008869 -0.000002178 18 1 -0.000006964 0.000002747 0.000000579 19 6 0.000058669 -0.000007787 -0.000008694 20 1 -0.000016289 0.000018416 -0.000021314 21 1 -0.000021761 -0.000009487 0.000039478 22 6 0.000003945 -0.000010197 0.000013818 23 1 0.000013163 0.000004638 0.000007091 24 1 -0.000015562 -0.000001021 0.000007080 25 1 -0.000003960 0.000008705 -0.000015234 26 6 0.000073049 0.000089921 0.000100831 27 1 0.000014252 -0.000004712 0.000001994 28 1 -0.000017099 -0.000048172 -0.000021731 29 6 -0.000031890 -0.000018039 -0.000002912 30 1 -0.000015370 0.000006096 -0.000017627 31 1 0.000012556 0.000005557 0.000001165 32 1 0.000007142 -0.000001138 -0.000008556 33 6 0.000139393 0.000017008 -0.000014746 34 1 0.000029097 0.000030647 -0.000005361 35 1 -0.000012503 0.000024578 -0.000014153 36 6 0.000086129 -0.000057075 -0.000104680 37 1 -0.000012612 0.000031823 0.000016698 38 1 -0.000011323 0.000004492 0.000015495 39 1 0.000006538 0.000008185 0.000053400 40 1 -0.000027220 0.000019979 -0.000026092 41 1 0.000014241 0.000010919 -0.000003490 42 1 -0.000044509 0.000008859 0.000004357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286495 RMS 0.000054286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227637 RMS 0.000036462 Search for a local minimum. Step number 34 out of a maximum of 50 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 31 32 33 34 DE= -4.38D-06 DEPred=-3.53D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 2.5227D+00 2.7919D-01 Trust test= 1.24D+00 RLast= 9.31D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00227 0.00243 0.00270 0.00284 Eigenvalues --- 0.00305 0.00401 0.00583 0.00791 0.00919 Eigenvalues --- 0.01197 0.01411 0.01448 0.01661 0.01790 Eigenvalues --- 0.02159 0.03781 0.04428 0.04433 0.04755 Eigenvalues --- 0.04791 0.04992 0.05159 0.05331 0.05353 Eigenvalues --- 0.05367 0.05380 0.05398 0.05438 0.05442 Eigenvalues --- 0.05490 0.05511 0.05530 0.05599 0.05615 Eigenvalues --- 0.05634 0.05663 0.05748 0.05980 0.08633 Eigenvalues --- 0.09313 0.09686 0.09740 0.09833 0.10689 Eigenvalues --- 0.11075 0.11113 0.11268 0.12013 0.12214 Eigenvalues --- 0.12938 0.12998 0.13174 0.13243 0.13758 Eigenvalues --- 0.13825 0.14499 0.14933 0.15464 0.15719 Eigenvalues --- 0.15880 0.15897 0.15947 0.15996 0.15998 Eigenvalues --- 0.16006 0.16027 0.16032 0.16064 0.16089 Eigenvalues --- 0.16130 0.16167 0.16260 0.16478 0.16509 Eigenvalues --- 0.16723 0.17114 0.19351 0.22744 0.23020 Eigenvalues --- 0.23568 0.24092 0.24980 0.26835 0.28523 Eigenvalues --- 0.28549 0.28845 0.29564 0.30741 0.36067 Eigenvalues --- 0.36981 0.37152 0.37206 0.37210 0.37222 Eigenvalues --- 0.37228 0.37230 0.37231 0.37231 0.37231 Eigenvalues --- 0.37232 0.37234 0.37238 0.37244 0.37250 Eigenvalues --- 0.37264 0.37280 0.37286 0.37309 0.37333 Eigenvalues --- 0.37354 0.37381 0.37514 0.37701 0.38505 Eigenvalues --- 0.39771 0.41532 0.42760 0.54259 0.55370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-7.01916583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05144 0.16786 -0.51469 0.26197 0.03342 Iteration 1 RMS(Cart)= 0.00773792 RMS(Int)= 0.00001480 Iteration 2 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76658 -0.00005 -0.00078 -0.00036 -0.00113 4.76545 R2 4.73550 -0.00003 0.00110 -0.00012 0.00099 4.73649 R3 3.96349 0.00002 -0.00003 0.00011 0.00007 3.96356 R4 3.93817 0.00000 -0.00042 0.00007 -0.00036 3.93782 R5 4.74331 -0.00016 -0.00089 -0.00119 -0.00209 4.74122 R6 4.77024 0.00011 0.00114 0.00031 0.00145 4.77169 R7 3.96457 0.00000 0.00008 -0.00005 0.00003 3.96460 R8 3.92078 0.00015 0.00099 0.00033 0.00132 3.92209 R9 2.07904 -0.00001 0.00002 -0.00004 -0.00002 2.07902 R10 2.07862 0.00001 -0.00006 0.00000 -0.00006 2.07856 R11 2.07591 0.00002 0.00007 0.00003 0.00011 2.07602 R12 2.07914 -0.00002 -0.00004 -0.00002 -0.00006 2.07908 R13 2.07815 -0.00001 -0.00001 -0.00003 -0.00005 2.07810 R14 2.07566 0.00001 0.00004 0.00000 0.00004 2.07570 R15 2.74014 0.00005 0.00004 0.00002 0.00006 2.74019 R16 2.74225 0.00023 0.00020 0.00021 0.00042 2.74267 R17 2.74399 -0.00001 0.00033 -0.00010 0.00023 2.74422 R18 2.73888 0.00007 -0.00060 0.00026 -0.00034 2.73854 R19 2.07045 -0.00001 -0.00001 -0.00002 -0.00003 2.07042 R20 2.06300 -0.00002 0.00002 -0.00006 -0.00004 2.06296 R21 2.87507 0.00000 0.00003 -0.00001 0.00002 2.87509 R22 2.06780 0.00000 0.00001 -0.00001 0.00000 2.06780 R23 2.06944 0.00000 0.00001 -0.00001 0.00000 2.06944 R24 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06634 R25 2.06352 0.00001 -0.00007 0.00004 -0.00003 2.06349 R26 2.06964 0.00004 0.00000 0.00004 0.00004 2.06968 R27 2.87400 0.00000 0.00004 -0.00009 -0.00005 2.87395 R28 2.06593 0.00000 0.00001 0.00000 0.00001 2.06594 R29 2.06938 0.00001 -0.00001 0.00003 0.00002 2.06940 R30 2.06780 -0.00001 0.00000 -0.00004 -0.00004 2.06776 R31 2.06439 0.00001 0.00009 0.00000 0.00010 2.06448 R32 2.07030 -0.00005 0.00001 -0.00008 -0.00008 2.07022 R33 2.87579 -0.00001 0.00002 0.00004 0.00006 2.87585 R34 2.06809 0.00001 0.00002 -0.00001 0.00001 2.06810 R35 2.06591 0.00000 0.00000 -0.00003 -0.00003 2.06588 R36 2.07015 0.00000 -0.00001 0.00000 -0.00001 2.07014 R37 2.06988 -0.00001 -0.00002 -0.00002 -0.00003 2.06984 R38 2.06678 0.00000 0.00002 -0.00003 -0.00001 2.06677 R39 2.87496 0.00000 0.00002 -0.00013 -0.00011 2.87485 R40 2.06852 0.00003 -0.00002 0.00008 0.00006 2.06857 R41 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R42 2.06614 -0.00004 0.00000 -0.00006 -0.00006 2.06608 A1 1.51226 -0.00004 0.00015 -0.00028 -0.00013 1.51213 A2 2.15253 0.00000 0.00034 -0.00027 0.00006 2.15259 A3 1.77674 -0.00001 -0.00082 0.00068 -0.00014 1.77661 A4 2.24730 0.00006 0.00000 0.00073 0.00072 2.24801 A5 1.72417 -0.00008 -0.00081 -0.00068 -0.00149 1.72268 A6 1.95190 0.00004 0.00070 -0.00017 0.00054 1.95244 A7 1.50999 -0.00004 0.00016 -0.00020 -0.00003 1.50995 A8 2.23128 0.00002 -0.00085 -0.00058 -0.00141 2.22987 A9 1.74460 -0.00003 0.00084 -0.00029 0.00054 1.74514 A10 2.16642 0.00007 0.00122 0.00055 0.00178 2.16820 A11 1.80232 -0.00005 -0.00132 -0.00019 -0.00152 1.80080 A12 1.92355 0.00001 -0.00020 0.00052 0.00030 1.92386 A13 1.58637 0.00006 0.00045 0.00029 0.00073 1.58710 A14 1.58724 0.00000 -0.00039 -0.00008 -0.00048 1.58677 A15 1.97456 0.00011 0.00033 0.00072 0.00105 1.97561 A16 1.98247 -0.00004 0.00061 -0.00028 0.00033 1.98280 A17 1.95312 -0.00003 -0.00085 -0.00029 -0.00114 1.95198 A18 1.85591 -0.00003 0.00011 -0.00005 0.00006 1.85597 A19 1.84253 -0.00003 -0.00021 -0.00008 -0.00030 1.84224 A20 1.84419 0.00002 -0.00002 -0.00004 -0.00006 1.84413 A21 1.98123 0.00001 0.00038 -0.00011 0.00026 1.98149 A22 1.96330 0.00002 0.00002 0.00026 0.00028 1.96358 A23 1.96372 -0.00006 -0.00045 -0.00021 -0.00065 1.96306 A24 1.85162 0.00000 0.00004 0.00009 0.00013 1.85175 A25 1.84352 0.00002 0.00005 -0.00004 0.00000 1.84352 A26 1.84991 0.00001 -0.00004 0.00001 -0.00002 1.84989 A27 2.21092 0.00002 0.00056 0.00020 0.00076 2.21168 A28 2.04820 -0.00012 -0.00070 -0.00057 -0.00127 2.04693 A29 2.01579 0.00010 -0.00004 0.00018 0.00014 2.01592 A30 2.07269 0.00002 -0.00029 -0.00007 -0.00037 2.07233 A31 2.19256 0.00005 0.00046 -0.00006 0.00039 2.19295 A32 2.01699 -0.00007 -0.00007 0.00015 0.00007 2.01706 A33 1.88997 0.00001 -0.00001 -0.00001 -0.00002 1.88994 A34 1.83980 -0.00001 -0.00010 -0.00005 -0.00015 1.83965 A35 1.95265 0.00000 0.00011 -0.00005 0.00006 1.95271 A36 1.89269 -0.00001 0.00009 -0.00003 0.00005 1.89274 A37 1.95000 0.00000 -0.00002 0.00003 0.00001 1.95001 A38 1.93433 0.00001 -0.00007 0.00012 0.00005 1.93438 A39 1.95369 -0.00001 0.00004 -0.00008 -0.00004 1.95365 A40 1.91197 0.00001 -0.00004 0.00010 0.00005 1.91202 A41 1.93198 -0.00001 0.00003 -0.00003 0.00000 1.93198 A42 1.88315 0.00000 -0.00002 0.00002 -0.00001 1.88315 A43 1.89389 0.00001 -0.00001 0.00007 0.00006 1.89395 A44 1.88734 -0.00001 0.00000 -0.00008 -0.00007 1.88727 A45 1.83834 0.00001 0.00005 -0.00011 -0.00005 1.83829 A46 1.89089 -0.00001 -0.00018 0.00014 -0.00003 1.89086 A47 1.95327 0.00003 -0.00017 0.00020 0.00004 1.95330 A48 1.89000 0.00000 0.00016 -0.00005 0.00011 1.89011 A49 1.93355 -0.00002 0.00005 -0.00016 -0.00012 1.93343 A50 1.95305 0.00000 0.00009 -0.00003 0.00006 1.95311 A51 1.92870 0.00001 -0.00014 0.00022 0.00008 1.92877 A52 1.91167 -0.00002 -0.00011 -0.00013 -0.00024 1.91143 A53 1.95490 0.00002 0.00028 -0.00003 0.00024 1.95514 A54 1.88930 0.00001 -0.00006 0.00007 0.00001 1.88932 A55 1.89593 -0.00002 0.00001 -0.00009 -0.00008 1.89585 A56 1.88161 0.00000 0.00001 -0.00004 -0.00003 1.88159 A57 1.83583 0.00004 0.00031 -0.00008 0.00023 1.83606 A58 1.89397 0.00001 0.00004 -0.00005 -0.00001 1.89396 A59 1.95084 -0.00009 0.00026 -0.00022 0.00004 1.95088 A60 1.87993 -0.00001 -0.00030 0.00016 -0.00014 1.87979 A61 1.94701 0.00002 -0.00024 0.00010 -0.00014 1.94687 A62 1.95106 0.00003 -0.00005 0.00008 0.00002 1.95108 A63 1.95357 -0.00002 -0.00012 -0.00007 -0.00019 1.95338 A64 1.92710 0.00000 0.00000 -0.00008 -0.00008 1.92702 A65 1.91254 0.00000 -0.00010 0.00013 0.00003 1.91258 A66 1.89277 0.00001 0.00007 0.00005 0.00012 1.89289 A67 1.87791 0.00002 0.00010 0.00002 0.00011 1.87802 A68 1.89851 0.00000 0.00006 -0.00005 0.00001 1.89853 A69 1.89418 -0.00001 0.00000 0.00008 0.00008 1.89426 A70 1.83987 -0.00005 0.00009 -0.00024 -0.00015 1.83973 A71 1.94921 0.00012 -0.00001 0.00008 0.00007 1.94928 A72 1.87640 0.00003 -0.00011 0.00018 0.00007 1.87647 A73 1.95552 -0.00006 0.00002 -0.00003 -0.00001 1.95552 A74 1.94339 -0.00003 0.00001 -0.00008 -0.00007 1.94332 A75 1.94902 0.00001 0.00010 -0.00003 0.00007 1.94909 A76 1.91257 0.00001 -0.00008 0.00011 0.00003 1.91260 A77 1.92998 0.00005 -0.00015 0.00019 0.00004 1.93002 A78 1.88064 -0.00002 0.00009 -0.00013 -0.00004 1.88060 A79 1.89557 -0.00004 0.00010 -0.00025 -0.00015 1.89541 A80 1.89462 -0.00001 -0.00006 0.00011 0.00005 1.89467 D1 -0.29450 -0.00004 0.00055 -0.00051 0.00004 -0.29446 D2 2.06873 0.00000 0.00087 0.00005 0.00092 2.06965 D3 -2.00990 0.00005 0.00132 0.00027 0.00159 -2.00831 D4 0.29280 0.00002 -0.00068 0.00041 -0.00027 0.29252 D5 -1.99725 0.00003 -0.00131 0.00063 -0.00068 -1.99793 D6 2.06313 0.00001 -0.00146 0.00107 -0.00039 2.06275 D7 1.22007 -0.00002 0.00384 -0.00313 0.00070 1.22077 D8 -2.96030 0.00001 0.00418 -0.00290 0.00128 -2.95902 D9 -0.87240 0.00000 0.00383 -0.00284 0.00099 -0.87142 D10 -3.03870 -0.00002 0.00449 -0.00313 0.00136 -3.03733 D11 -0.93589 0.00000 0.00484 -0.00290 0.00194 -0.93395 D12 1.15201 -0.00001 0.00449 -0.00284 0.00165 1.15366 D13 -0.90601 -0.00004 0.00402 -0.00372 0.00030 -0.90571 D14 1.19680 -0.00002 0.00436 -0.00349 0.00088 1.19767 D15 -2.99849 -0.00003 0.00401 -0.00343 0.00058 -2.99791 D16 1.88091 -0.00002 0.00184 0.00000 0.00185 1.88276 D17 -1.40549 -0.00003 0.00029 -0.00161 -0.00133 -1.40682 D18 0.33830 0.00004 0.00197 0.00033 0.00230 0.34060 D19 -2.94810 0.00003 0.00042 -0.00128 -0.00087 -2.94897 D20 -2.07215 0.00000 0.00213 0.00005 0.00218 -2.06997 D21 0.92463 -0.00001 0.00058 -0.00157 -0.00099 0.92364 D22 0.29234 0.00003 -0.00055 0.00047 -0.00007 0.29227 D23 -2.00522 -0.00003 -0.00193 0.00026 -0.00168 -2.00690 D24 2.08773 -0.00002 -0.00188 0.00025 -0.00163 2.08609 D25 -0.29432 -0.00003 0.00067 -0.00046 0.00021 -0.29410 D26 2.05360 -0.00001 0.00043 -0.00110 -0.00067 2.05293 D27 -2.02950 0.00001 -0.00026 -0.00012 -0.00037 -2.02987 D28 2.99384 0.00002 0.00905 -0.00099 0.00804 3.00189 D29 -1.17136 0.00004 0.00991 -0.00072 0.00918 -1.16218 D30 0.91511 0.00001 0.00970 -0.00118 0.00850 0.92361 D31 0.97462 0.00000 0.00821 -0.00065 0.00757 0.98219 D32 3.09260 0.00001 0.00908 -0.00038 0.00871 3.10131 D33 -1.10412 -0.00002 0.00886 -0.00084 0.00803 -1.09609 D34 -1.17244 0.00000 0.00935 -0.00138 0.00796 -1.16448 D35 0.94555 0.00002 0.01021 -0.00111 0.00910 0.95464 D36 3.03201 -0.00001 0.01000 -0.00157 0.00842 3.04043 D37 2.46850 0.00001 -0.00611 -0.00016 -0.00626 2.46224 D38 -0.62408 0.00000 -0.00822 -0.00073 -0.00895 -0.63303 D39 -2.26589 -0.00005 -0.00596 -0.00047 -0.00643 -2.27232 D40 0.92471 -0.00006 -0.00807 -0.00105 -0.00911 0.91560 D41 0.08173 0.00001 -0.00553 0.00044 -0.00510 0.07663 D42 -3.01085 -0.00001 -0.00764 -0.00014 -0.00778 -3.01863 D43 -2.62502 0.00000 -0.00016 -0.00263 -0.00279 -2.62781 D44 -0.60227 -0.00001 -0.00011 -0.00270 -0.00282 -0.60508 D45 1.50160 -0.00001 -0.00020 -0.00262 -0.00282 1.49877 D46 0.65905 0.00002 0.00142 -0.00099 0.00043 0.65948 D47 2.68180 0.00001 0.00146 -0.00106 0.00041 2.68221 D48 -1.49752 0.00001 0.00138 -0.00098 0.00040 -1.49712 D49 -2.36559 0.00001 0.00164 0.00088 0.00252 -2.36307 D50 -0.35960 0.00002 0.00156 0.00100 0.00256 -0.35704 D51 1.75338 0.00001 0.00162 0.00080 0.00242 1.75580 D52 0.64743 0.00000 0.00032 -0.00055 -0.00023 0.64720 D53 2.65342 0.00000 0.00024 -0.00043 -0.00019 2.65323 D54 -1.51679 0.00000 0.00030 -0.00063 -0.00033 -1.51711 D55 0.47754 -0.00003 -0.00069 -0.00271 -0.00340 0.47414 D56 2.49690 -0.00003 -0.00057 -0.00276 -0.00332 2.49358 D57 -1.62480 -0.00002 -0.00069 -0.00256 -0.00325 -1.62804 D58 -2.70821 -0.00001 0.00122 -0.00220 -0.00097 -2.70918 D59 -0.68885 -0.00001 0.00135 -0.00224 -0.00089 -0.68974 D60 1.47264 -0.00001 0.00123 -0.00204 -0.00082 1.47182 D61 0.41268 0.00000 0.00188 0.00078 0.00267 0.41535 D62 2.42063 0.00002 0.00171 0.00091 0.00262 2.42325 D63 -1.70305 0.00001 0.00184 0.00082 0.00267 -1.70038 D64 -2.68128 -0.00001 -0.00015 0.00022 0.00007 -2.68121 D65 -0.67334 0.00000 -0.00033 0.00035 0.00002 -0.67332 D66 1.48617 -0.00001 -0.00019 0.00027 0.00007 1.48624 D67 1.05421 0.00001 0.00027 -0.00015 0.00012 1.05433 D68 -3.14085 0.00001 0.00023 -0.00011 0.00012 -3.14073 D69 -1.06114 0.00001 0.00023 -0.00016 0.00006 -1.06108 D70 -1.06814 0.00000 0.00021 -0.00011 0.00010 -1.06804 D71 1.01998 0.00000 0.00018 -0.00008 0.00010 1.02008 D72 3.09969 0.00000 0.00017 -0.00013 0.00005 3.09974 D73 3.10210 0.00000 0.00017 -0.00017 0.00000 3.10210 D74 -1.09296 0.00000 0.00013 -0.00014 0.00000 -1.09297 D75 0.98675 0.00000 0.00013 -0.00019 -0.00006 0.98669 D76 1.05554 0.00000 -0.00037 -0.00104 -0.00142 1.05412 D77 3.13546 0.00000 -0.00060 -0.00090 -0.00150 3.13396 D78 -1.06096 0.00000 -0.00048 -0.00106 -0.00154 -1.06249 D79 -0.99041 -0.00001 -0.00037 -0.00093 -0.00130 -0.99171 D80 1.08951 -0.00001 -0.00059 -0.00079 -0.00138 1.08813 D81 -3.10690 -0.00001 -0.00047 -0.00095 -0.00142 -3.10832 D82 -3.10146 0.00000 -0.00066 -0.00073 -0.00139 -3.10286 D83 -1.02154 0.00000 -0.00088 -0.00059 -0.00148 -1.02302 D84 1.06523 0.00000 -0.00076 -0.00075 -0.00151 1.06372 D85 -1.09996 0.00002 0.00191 0.00003 0.00194 -1.09803 D86 1.01050 0.00002 0.00192 -0.00001 0.00191 1.01241 D87 3.10135 0.00001 0.00193 -0.00004 0.00190 3.10324 D88 3.13321 0.00001 0.00152 0.00020 0.00171 3.13493 D89 -1.03951 0.00001 0.00153 0.00016 0.00168 -1.03783 D90 1.05134 0.00001 0.00154 0.00013 0.00167 1.05301 D91 1.02703 -0.00001 0.00211 -0.00014 0.00197 1.02900 D92 3.13749 -0.00001 0.00212 -0.00018 0.00194 3.13943 D93 -1.05484 -0.00002 0.00213 -0.00020 0.00193 -1.05292 D94 1.09353 0.00001 0.00068 -0.00042 0.00025 1.09379 D95 -3.10723 0.00000 0.00081 -0.00053 0.00027 -3.10696 D96 -1.01939 0.00002 0.00059 -0.00021 0.00038 -1.01901 D97 -1.03576 -0.00002 0.00067 -0.00057 0.00010 -1.03566 D98 1.04665 -0.00003 0.00080 -0.00068 0.00012 1.04678 D99 3.13450 -0.00001 0.00058 -0.00036 0.00022 3.13472 D100 -3.13799 0.00001 0.00079 -0.00072 0.00007 -3.13792 D101 -1.05558 0.00000 0.00092 -0.00083 0.00009 -1.05548 D102 1.03227 0.00002 0.00070 -0.00051 0.00019 1.03246 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.033354 0.001800 NO RMS Displacement 0.007738 0.001200 NO Predicted change in Energy=-1.270152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.242714 -2.408862 0.218321 2 12 0 -2.958868 -0.128305 -0.312635 3 17 0 -0.455809 0.035162 -0.365325 4 17 0 -2.637136 -2.291299 0.949870 5 6 0 -4.296368 0.117981 -1.910112 6 1 0 -5.333405 -0.142441 -1.651048 7 1 0 -4.324714 1.143517 -2.306731 8 1 0 -4.036131 -0.522955 -2.763552 9 6 0 0.681915 -3.816135 -1.032217 10 8 0 0.664173 -2.321641 2.092404 11 8 0 -3.377413 1.239555 1.191161 12 6 0 0.043938 -2.613722 3.370150 13 1 0 0.538788 -2.009549 4.138580 14 1 0 -0.989088 -2.273653 3.275520 15 6 0 0.096864 -4.098015 3.700043 16 1 0 1.125256 -4.467028 3.759944 17 1 0 -0.381264 -4.275301 4.669171 18 1 0 -0.437805 -4.680953 2.945081 19 6 0 -4.536129 2.102917 1.046920 20 1 0 -5.232959 1.547695 0.415635 21 1 0 -4.994209 2.232514 2.033274 22 6 0 -4.175139 3.435677 0.409459 23 1 0 -3.756478 3.281970 -0.588685 24 1 0 -5.075945 4.050781 0.312519 25 1 0 -3.451111 3.994875 1.009774 26 6 0 -2.576460 1.460846 2.378429 27 1 0 -1.571681 1.124014 2.112961 28 1 0 -2.527088 2.538544 2.568902 29 6 0 -3.122459 0.699661 3.577788 30 1 0 -4.126464 1.036998 3.853228 31 1 0 -3.164080 -0.371406 3.362835 32 1 0 -2.469940 0.860607 4.442873 33 6 0 2.100407 -2.115621 2.127482 34 1 0 2.533570 -2.807142 2.858152 35 1 0 2.460897 -2.413226 1.138731 36 6 0 2.453306 -0.667652 2.432786 37 1 0 2.098128 -0.365116 3.423019 38 1 0 3.541241 -0.543612 2.416037 39 1 0 2.015420 0.000311 1.686169 40 1 0 1.772345 -3.689388 -1.105325 41 1 0 0.516980 -4.850233 -0.696438 42 1 0 0.308833 -3.769967 -2.064297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586132 0.000000 3 Cl 2.521766 2.508944 0.000000 4 Cl 2.506440 2.525069 3.449688 0.000000 5 C 5.229462 2.097975 4.140425 4.091110 0.000000 6 H 5.877614 2.725799 5.047333 4.318823 1.100172 7 H 5.971432 2.731206 4.468325 5.025070 1.099924 8 H 5.180563 2.706149 4.345307 4.344391 1.098582 9 C 2.097428 5.231939 4.070829 4.155706 6.405566 10 O 2.083804 4.870458 3.584594 3.493558 6.824871 11 O 4.907514 2.075481 3.522638 3.615683 3.423493 12 C 3.171461 5.362560 4.606529 3.626276 7.360817 13 H 4.017291 5.965399 5.045317 4.509296 8.030678 14 H 3.149892 4.621408 4.344050 2.850443 6.599151 15 C 3.884706 6.418542 5.823729 4.278135 8.279430 16 H 4.318620 7.217374 6.307719 5.175510 9.086575 17 H 4.828339 6.975673 6.628107 4.781049 8.827000 18 H 3.554670 6.139631 5.762018 3.811610 7.841631 19 C 6.283004 3.051966 4.787386 4.787978 3.569523 20 H 6.371484 2.917335 5.071372 4.664930 2.886240 21 H 6.885719 3.901200 5.583790 5.214829 4.528633 22 C 7.046923 3.834410 5.098746 5.954473 4.049964 23 H 6.736717 3.513169 4.635307 5.889092 3.471092 24 H 8.068208 4.726267 6.158761 6.824661 4.584184 25 H 7.206112 4.357944 5.151899 6.338937 4.926510 26 C 5.008699 3.148565 3.749389 4.015352 4.811752 27 H 4.223390 3.062043 2.927913 3.761960 4.961969 28 H 5.934679 3.949908 4.377991 5.095170 5.389902 29 C 5.407574 3.980914 4.806321 4.010902 5.642115 30 H 6.337982 4.480583 5.680984 4.661025 5.838626 31 H 4.751165 3.689212 4.625927 3.128268 5.415306 32 H 5.787642 4.881787 5.277959 4.707817 6.651898 33 C 3.036626 5.958176 4.168236 4.884869 7.887324 34 H 3.851634 6.884543 5.235063 5.535687 8.828405 35 H 2.855991 6.058150 4.094382 5.102987 7.833459 36 C 3.899255 6.092607 4.097112 5.545077 8.064495 37 H 4.463914 6.291613 4.586324 5.678854 8.340579 38 H 4.756830 7.061837 4.903811 6.586077 8.976714 39 H 3.613567 5.362397 3.211980 5.238311 7.265381 40 H 2.729881 5.974449 4.402788 5.061818 7.209232 41 H 2.715550 5.875834 4.992298 4.382570 7.023139 42 H 2.714251 5.196912 4.236766 4.466586 6.028913 6 7 8 9 10 6 H 0.000000 7 H 1.760984 0.000000 8 H 1.750821 1.751883 0.000000 9 C 7.075525 7.161624 6.008537 0.000000 10 O 7.398195 7.499913 6.993457 3.463681 0.000000 11 O 3.716716 3.625170 4.379510 6.854309 5.461572 12 C 7.761152 8.088816 7.657714 4.607999 1.450047 13 H 8.455090 8.668190 8.413042 5.479177 2.073634 14 H 6.905522 7.346086 6.987118 4.871150 2.033553 15 C 8.588863 9.116213 8.464087 4.776613 2.462082 16 H 9.470755 9.898734 9.206065 4.856441 2.756079 17 H 9.030471 9.673551 9.093049 5.817818 3.398448 18 H 8.104900 8.752945 7.926247 4.221444 2.740030 19 C 3.599489 3.494585 4.654557 8.160023 6.907452 20 H 2.671672 2.898197 3.978344 8.114966 7.249791 21 H 4.396555 4.524354 5.614273 8.843176 7.263684 22 C 4.288379 3.557255 5.075243 8.846365 7.707006 23 H 3.916875 2.801349 4.391550 8.383266 7.624359 24 H 4.637348 3.984596 5.609144 9.841222 8.759264 25 H 5.266915 4.460116 5.915321 9.069923 7.616168 26 C 5.138868 5.010770 5.701410 7.077855 4.989059 27 H 5.470123 5.207039 5.706698 6.275023 4.107555 28 H 5.733331 5.380461 6.331276 7.977951 5.833746 29 C 5.739177 6.022457 6.522437 7.491183 5.066873 30 H 5.757156 6.164070 6.798779 8.398868 6.109923 31 H 5.467854 5.982143 6.189997 6.780436 4.480282 32 H 6.807453 7.005525 7.503317 7.860198 5.047184 33 C 8.569264 8.459693 8.007241 3.858440 1.451359 34 H 9.451075 9.450914 8.943268 4.425117 2.077673 35 H 8.584316 8.400365 7.811038 3.137825 2.036198 36 C 8.808316 8.466694 8.314786 5.005699 2.460191 37 H 9.001302 8.738359 8.713651 5.810708 2.766723 38 H 9.770439 9.328676 9.178515 5.547577 3.397595 39 H 8.072338 7.579411 7.529615 4.871665 2.717050 40 H 7.960548 7.872386 6.820147 1.100203 3.650240 41 H 7.569781 7.871472 6.612799 1.099686 3.767371 42 H 6.720459 6.758021 5.469073 1.098413 4.416116 11 12 13 14 15 11 O 0.000000 12 C 5.594763 0.000000 13 H 5.880526 1.095621 0.000000 14 H 4.731942 1.091671 1.774550 0.000000 15 C 6.845052 1.521432 2.179289 2.165135 0.000000 16 H 7.709588 2.180810 2.554703 3.084803 1.094234 17 H 7.175451 2.151534 2.502330 2.513624 1.095101 18 H 6.838855 2.164764 3.084570 2.491625 1.093460 19 C 1.452179 6.972883 7.226723 6.058261 8.182619 20 H 2.034562 7.341130 7.734815 6.386868 8.430207 21 H 2.075849 7.117314 7.282957 6.155462 8.292933 22 C 2.463813 7.947423 8.110360 7.138744 9.264689 23 H 2.735508 8.054485 8.294367 7.311325 9.365128 24 H 3.400003 8.943037 9.104481 8.091987 10.229182 25 H 2.762267 7.839661 7.858869 7.105603 9.236912 26 C 1.449172 4.944906 4.984630 4.155839 6.308269 27 H 2.030697 4.261622 4.286774 3.638008 5.707229 28 H 2.075715 5.813606 5.705141 5.101176 7.225546 29 C 2.460177 4.587776 4.589013 3.671952 5.778986 30 H 2.772852 5.563576 5.579198 4.597530 6.650438 31 H 2.712355 3.914002 4.122684 2.890805 4.963374 32 H 3.397166 4.420552 4.169273 3.657762 5.632780 33 C 6.491565 2.453853 2.548415 3.299689 3.227540 34 H 7.354885 2.549082 2.500960 3.587189 2.883169 35 H 6.887047 3.295622 3.585604 4.060511 3.871367 36 C 6.259101 3.235876 2.894098 3.890954 4.350420 37 H 6.126802 3.046099 2.376495 3.632516 4.244565 38 H 7.248984 4.174544 3.759103 4.925002 5.113334 39 H 5.555484 3.681807 3.497757 4.089502 4.953062 40 H 7.489214 4.916740 5.642877 5.368578 5.105465 41 H 7.470933 4.665072 5.607795 4.968245 4.480109 42 H 7.020094 5.562400 6.451948 5.695367 5.777557 16 17 18 19 20 16 H 0.000000 17 H 1.770044 0.000000 18 H 1.775648 1.772071 0.000000 19 C 9.087131 8.430022 8.149857 0.000000 20 H 9.369535 8.691306 8.257581 1.091954 0.000000 21 H 9.236509 8.401123 8.329960 1.095228 1.772776 22 C 10.088244 9.591549 9.288526 1.520828 2.164139 23 H 10.138484 9.805583 9.322512 2.161765 2.489250 24 H 11.085698 10.504480 10.231613 2.150563 2.510125 25 H 10.005516 9.550443 9.385915 2.181318 3.084910 26 C 7.123971 6.555133 6.528141 2.454685 3.304102 27 H 6.422287 6.091298 5.972917 3.298885 4.057755 28 H 7.989758 7.446085 7.525141 2.557820 3.597232 29 C 6.691109 5.784074 6.046378 3.220696 3.895200 30 H 7.608125 6.550787 6.864830 3.029748 3.647217 31 H 5.943923 4.969002 5.116570 3.656262 4.080342 32 H 6.463398 5.548994 6.089486 4.164729 4.932039 33 C 3.024064 4.157294 3.700259 7.937713 8.374280 34 H 2.356225 3.732497 3.513942 8.796015 9.233063 35 H 3.587868 4.899919 4.099751 8.328407 8.683731 36 C 4.237962 5.104051 4.972681 7.645187 8.249565 37 H 4.229146 4.794771 5.028502 7.466619 8.151567 38 H 4.799611 5.864142 5.764572 8.609443 9.239143 39 H 5.005003 5.737879 5.432993 6.910310 7.519817 40 H 4.969335 6.190810 4.719508 8.830618 8.877761 41 H 4.513999 5.470571 3.768413 8.770377 8.673637 42 H 5.922350 6.787576 5.145992 8.224603 8.070876 21 22 23 24 25 21 H 0.000000 22 C 2.180654 0.000000 23 H 3.083505 1.093250 0.000000 24 H 2.504751 1.095081 1.773199 0.000000 25 H 2.556290 1.094211 1.776670 1.769005 0.000000 26 C 2.561272 3.214432 3.675963 4.150082 3.009906 27 H 3.598446 3.876041 4.090110 4.907894 3.604319 28 H 2.543076 2.860789 3.469069 3.724889 2.324994 29 C 2.870298 4.316506 4.942651 5.070315 4.190601 30 H 2.344029 4.197091 4.990730 4.745632 4.158168 31 H 3.449275 4.923265 5.414111 5.702227 4.968268 32 H 3.749697 5.080070 5.730162 5.833378 4.751052 33 C 8.321582 8.552835 8.415144 9.634243 8.331073 34 H 9.096483 9.485550 9.408649 10.555382 9.246639 35 H 8.829593 8.875724 8.606682 9.963434 8.719646 36 C 8.002253 8.054033 7.955515 9.135030 7.656779 37 H 7.679864 7.929782 7.979437 8.980128 7.458373 38 H 8.983724 8.910871 8.770412 9.989452 8.453900 39 H 7.364653 7.194077 7.018479 8.281346 6.804191 40 H 9.523969 9.403919 8.912611 10.431663 9.529220 41 H 9.380289 9.586203 9.187316 10.560628 9.843416 42 H 8.996783 8.840066 8.272484 9.788217 9.158595 26 27 28 29 30 26 C 0.000000 27 H 1.092478 0.000000 28 H 1.095514 1.766799 0.000000 29 C 1.521834 2.175018 2.180323 0.000000 30 H 2.181099 3.092412 2.542073 1.094390 0.000000 31 H 2.161364 2.516783 3.082838 1.093216 1.774900 32 H 2.152571 2.510924 2.516049 1.095471 1.767163 33 C 5.892976 4.896905 6.577980 6.107989 7.189654 34 H 6.675197 5.732572 7.366837 6.693743 7.753943 35 H 6.474585 5.451870 7.172546 6.841997 7.916178 36 C 5.461868 4.417338 5.924740 5.854035 6.943836 37 H 5.126117 4.171482 5.527511 5.330312 6.395041 38 H 6.437820 5.386540 6.807912 6.877521 7.959746 39 H 4.868033 3.783141 5.277899 5.519521 6.594968 40 H 7.587724 6.686458 8.412622 8.071828 9.040018 41 H 7.671629 6.924367 8.632660 7.894038 8.770435 42 H 7.444738 6.703497 8.325040 7.973986 8.820197 31 32 33 34 35 31 H 0.000000 32 H 1.779373 0.000000 33 C 5.681831 5.925119 0.000000 34 H 6.216971 6.403033 1.095313 0.000000 35 H 6.384045 6.778532 1.093687 1.765464 0.000000 36 C 5.701559 5.533026 1.521304 2.182842 2.172940 37 H 5.262555 4.838361 2.177772 2.544047 3.089390 38 H 6.774025 6.497245 2.151856 2.516831 2.508807 39 H 5.456794 5.334602 2.163135 3.086069 2.514618 40 H 7.439203 8.335583 3.610458 4.131219 2.671794 41 H 7.077273 8.243052 4.237908 4.569022 3.617411 42 H 7.284579 8.456184 4.849496 5.486984 4.090417 36 37 38 39 40 36 C 0.000000 37 H 1.094642 0.000000 38 H 1.095112 1.768743 0.000000 39 H 1.093323 1.776802 1.776707 0.000000 40 H 4.702428 5.626973 5.042311 4.633078 0.000000 41 H 5.570941 6.291759 6.113971 5.608023 1.758035 42 H 5.869147 6.701137 6.397752 5.585109 1.751567 41 42 41 H 0.000000 42 H 1.755374 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.743623 -1.306820 0.007293 2 12 0 -1.832860 -1.138476 0.209224 3 17 0 -0.140875 -0.982843 -1.636790 4 17 0 0.087274 -0.722846 1.795512 5 6 0 -3.296519 -2.615207 0.489338 6 1 0 -3.821100 -2.528162 1.452467 7 1 0 -4.074829 -2.616972 -0.287878 8 1 0 -2.865011 -3.625445 0.479205 9 6 0 3.076948 -2.923976 -0.071778 10 8 0 2.734189 0.522439 -0.114475 11 8 0 -2.721206 0.729796 0.041822 12 6 0 2.744994 1.570901 0.887148 13 1 0 2.866086 2.532745 0.376679 14 1 0 1.754186 1.545020 1.344723 15 6 0 3.829012 1.346815 1.930913 16 1 0 4.828251 1.329668 1.485293 17 1 0 3.802520 2.157519 2.666646 18 1 0 3.667961 0.402836 2.458758 19 6 0 -4.157660 0.838783 0.224978 20 1 0 -4.428380 0.010491 0.883012 21 1 0 -4.367992 1.777171 0.749109 22 6 0 -4.906887 0.746048 -1.095241 23 1 0 -4.711669 -0.214296 -1.579829 24 1 0 -5.983524 0.824733 -0.911219 25 1 0 -4.625587 1.548518 -1.783869 26 6 0 -2.039141 1.961632 -0.300911 27 1 0 -1.146212 1.651734 -0.848769 28 1 0 -2.672767 2.529834 -0.990704 29 6 0 -1.682340 2.772554 0.936456 30 1 0 -2.572957 3.091966 1.486428 31 1 0 -1.052591 2.184397 1.609218 32 1 0 -1.135319 3.674023 0.639507 33 6 0 3.644847 0.712953 -1.228410 34 1 0 4.566049 1.169596 -0.850820 35 1 0 3.894644 -0.293837 -1.575002 36 6 0 3.011136 1.539061 -2.337608 37 1 0 2.762247 2.549316 -1.997489 38 1 0 3.712961 1.631511 -3.173171 39 1 0 2.098685 1.058814 -2.701133 40 1 0 3.767008 -2.882884 -0.927683 41 1 0 3.708359 -2.993206 0.825906 42 1 0 2.560838 -3.890097 -0.153950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4485130 0.2002344 0.1819007 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.5292846595 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8474 LenP2D= 22931. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.47D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001006 0.000047 -0.000155 Ang= 0.12 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003905052 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8474 LenP2D= 22931. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000006151 -0.000025337 -0.000041071 2 12 0.000064202 -0.000021914 -0.000162613 3 17 -0.000121038 -0.000016878 0.000051611 4 17 0.000095557 0.000003519 0.000030931 5 6 -0.000052477 -0.000056458 0.000071421 6 1 -0.000012802 0.000027329 -0.000041629 7 1 0.000031233 0.000026942 0.000018792 8 1 0.000000558 -0.000005762 -0.000007858 9 6 0.000025505 -0.000032387 0.000004950 10 8 -0.000134951 -0.000008100 0.000069307 11 8 -0.000121827 0.000050406 -0.000086734 12 6 -0.000018316 -0.000039684 0.000003790 13 1 -0.000009246 0.000007150 0.000002196 14 1 0.000010342 0.000000890 0.000002239 15 6 0.000011378 0.000008048 0.000001798 16 1 -0.000003502 0.000004359 0.000005186 17 1 -0.000001562 -0.000002659 0.000000530 18 1 -0.000003756 0.000001089 -0.000002106 19 6 0.000118677 -0.000035958 0.000023892 20 1 -0.000005863 -0.000005488 -0.000012337 21 1 -0.000022593 -0.000002249 0.000024427 22 6 -0.000019153 -0.000009524 0.000011527 23 1 0.000002406 0.000009518 -0.000007558 24 1 -0.000004280 0.000006573 0.000001197 25 1 0.000010527 0.000006707 -0.000003986 26 6 0.000113815 0.000069323 0.000136853 27 1 -0.000006845 0.000002319 -0.000012376 28 1 -0.000013564 -0.000016696 -0.000012173 29 6 -0.000030830 -0.000011895 -0.000019253 30 1 -0.000000488 0.000008105 -0.000004079 31 1 0.000002094 0.000002191 0.000001477 32 1 0.000004978 -0.000000779 -0.000000824 33 6 0.000046784 -0.000005342 -0.000012471 34 1 0.000023260 0.000017401 -0.000001447 35 1 -0.000001498 0.000012435 -0.000010867 36 6 0.000047182 -0.000027133 -0.000056724 37 1 -0.000002747 0.000019262 0.000009075 38 1 -0.000002404 0.000002667 0.000010804 39 1 0.000004627 0.000012461 0.000027399 40 1 -0.000014559 0.000020112 -0.000022636 41 1 0.000017823 0.000005706 0.000004533 42 1 -0.000032799 -0.000000268 0.000004806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162613 RMS 0.000039846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116107 RMS 0.000025595 Search for a local minimum. Step number 35 out of a maximum of 50 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 31 32 33 34 35 DE= -2.93D-06 DEPred=-1.27D-06 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 2.5227D+00 1.0326D-01 Trust test= 2.31D+00 RLast= 3.44D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00243 0.00243 0.00265 0.00291 Eigenvalues --- 0.00313 0.00366 0.00439 0.00794 0.01015 Eigenvalues --- 0.01149 0.01413 0.01436 0.01663 0.01773 Eigenvalues --- 0.02057 0.03822 0.04363 0.04435 0.04539 Eigenvalues --- 0.04793 0.05069 0.05183 0.05317 0.05343 Eigenvalues --- 0.05362 0.05380 0.05395 0.05434 0.05440 Eigenvalues --- 0.05501 0.05527 0.05556 0.05609 0.05618 Eigenvalues --- 0.05638 0.05665 0.05739 0.05985 0.08668 Eigenvalues --- 0.09380 0.09688 0.09739 0.09822 0.10156 Eigenvalues --- 0.11080 0.11102 0.11265 0.11709 0.12161 Eigenvalues --- 0.12883 0.13005 0.13042 0.13231 0.13335 Eigenvalues --- 0.13789 0.14286 0.14916 0.15428 0.15526 Eigenvalues --- 0.15725 0.15937 0.15962 0.15990 0.16001 Eigenvalues --- 0.16004 0.16020 0.16034 0.16038 0.16090 Eigenvalues --- 0.16120 0.16141 0.16247 0.16314 0.16555 Eigenvalues --- 0.16625 0.17103 0.19364 0.22738 0.23020 Eigenvalues --- 0.23430 0.24095 0.25042 0.26818 0.28529 Eigenvalues --- 0.28551 0.28833 0.29601 0.30689 0.36012 Eigenvalues --- 0.37024 0.37136 0.37201 0.37213 0.37222 Eigenvalues --- 0.37226 0.37228 0.37230 0.37231 0.37232 Eigenvalues --- 0.37232 0.37234 0.37236 0.37239 0.37245 Eigenvalues --- 0.37265 0.37280 0.37300 0.37306 0.37335 Eigenvalues --- 0.37357 0.37382 0.37515 0.37678 0.38648 Eigenvalues --- 0.39791 0.41591 0.43025 0.51227 0.55213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.52640985D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06486 -0.53761 -0.89506 0.52689 -0.15908 Iteration 1 RMS(Cart)= 0.00479713 RMS(Int)= 0.00001382 Iteration 2 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76545 -0.00001 -0.00042 0.00010 -0.00032 4.76513 R2 4.73649 -0.00006 0.00046 -0.00017 0.00029 4.73677 R3 3.96356 0.00001 0.00009 0.00000 0.00009 3.96365 R4 3.93782 0.00003 -0.00058 0.00020 -0.00038 3.93744 R5 4.74122 -0.00010 -0.00282 -0.00062 -0.00344 4.73778 R6 4.77169 0.00006 0.00178 0.00055 0.00233 4.77401 R7 3.96460 -0.00001 -0.00017 0.00003 -0.00015 3.96445 R8 3.92209 0.00007 0.00155 0.00030 0.00185 3.92394 R9 2.07902 -0.00001 -0.00003 -0.00001 -0.00004 2.07899 R10 2.07856 0.00002 -0.00001 0.00004 0.00003 2.07858 R11 2.07602 0.00001 0.00008 0.00002 0.00010 2.07612 R12 2.07908 -0.00001 -0.00008 0.00000 -0.00008 2.07900 R13 2.07810 -0.00001 -0.00006 0.00001 -0.00005 2.07806 R14 2.07570 0.00001 0.00004 0.00002 0.00006 2.07576 R15 2.74019 0.00002 0.00006 0.00002 0.00008 2.74027 R16 2.74267 0.00012 0.00049 0.00000 0.00049 2.74316 R17 2.74422 -0.00009 0.00013 -0.00022 -0.00009 2.74413 R18 2.73854 0.00011 -0.00013 0.00020 0.00007 2.73861 R19 2.07042 0.00000 -0.00004 0.00002 -0.00002 2.07041 R20 2.06296 -0.00001 -0.00009 0.00002 -0.00007 2.06289 R21 2.87509 -0.00001 0.00004 -0.00006 -0.00003 2.87506 R22 2.06780 0.00000 -0.00001 0.00000 -0.00001 2.06779 R23 2.06944 0.00000 0.00000 0.00001 0.00001 2.06945 R24 2.06634 0.00000 -0.00002 0.00002 0.00000 2.06634 R25 2.06349 0.00001 -0.00003 0.00007 0.00004 2.06353 R26 2.06968 0.00003 0.00007 0.00000 0.00007 2.06975 R27 2.87395 0.00001 -0.00016 0.00013 -0.00003 2.87392 R28 2.06594 0.00001 0.00004 -0.00003 0.00002 2.06596 R29 2.06940 0.00001 0.00002 0.00002 0.00004 2.06944 R30 2.06776 0.00001 -0.00006 0.00006 0.00000 2.06776 R31 2.06448 0.00000 0.00013 -0.00009 0.00003 2.06452 R32 2.07022 -0.00002 -0.00006 0.00000 -0.00006 2.07016 R33 2.87585 -0.00001 0.00020 -0.00009 0.00011 2.87596 R34 2.06810 0.00000 -0.00006 0.00005 0.00000 2.06810 R35 2.06588 0.00000 -0.00003 0.00001 -0.00002 2.06586 R36 2.07014 0.00000 0.00002 -0.00002 0.00000 2.07014 R37 2.06984 0.00000 -0.00004 0.00002 -0.00003 2.06982 R38 2.06677 0.00000 -0.00004 0.00005 0.00001 2.06678 R39 2.87485 0.00002 -0.00013 0.00009 -0.00004 2.87480 R40 2.06857 0.00002 0.00009 -0.00001 0.00009 2.06866 R41 2.06946 0.00000 -0.00004 0.00001 -0.00003 2.06943 R42 2.06608 -0.00001 -0.00010 0.00007 -0.00003 2.06605 A1 1.51213 -0.00004 -0.00043 -0.00018 -0.00061 1.51152 A2 2.15259 0.00000 -0.00049 -0.00033 -0.00082 2.15177 A3 1.77661 0.00000 0.00047 0.00024 0.00072 1.77732 A4 2.24801 0.00004 0.00068 0.00026 0.00095 2.24896 A5 1.72268 -0.00005 -0.00117 -0.00023 -0.00140 1.72128 A6 1.95244 0.00002 0.00067 0.00021 0.00088 1.95332 A7 1.50995 -0.00004 -0.00022 -0.00018 -0.00040 1.50955 A8 2.22987 0.00004 -0.00026 0.00045 0.00019 2.23006 A9 1.74514 -0.00004 -0.00001 -0.00031 -0.00032 1.74482 A10 2.16820 0.00004 0.00135 0.00008 0.00143 2.16963 A11 1.80080 -0.00001 -0.00085 0.00037 -0.00047 1.80032 A12 1.92386 0.00000 -0.00028 -0.00040 -0.00067 1.92318 A13 1.58710 0.00005 0.00070 0.00019 0.00090 1.58799 A14 1.58677 0.00002 -0.00047 0.00000 -0.00047 1.58630 A15 1.97561 0.00009 0.00076 0.00046 0.00122 1.97683 A16 1.98280 -0.00008 0.00012 -0.00058 -0.00046 1.98234 A17 1.95198 0.00000 -0.00063 0.00005 -0.00058 1.95140 A18 1.85597 -0.00001 0.00004 -0.00004 0.00000 1.85596 A19 1.84224 -0.00003 -0.00030 0.00019 -0.00011 1.84213 A20 1.84413 0.00002 -0.00004 -0.00007 -0.00011 1.84402 A21 1.98149 0.00000 0.00033 0.00000 0.00033 1.98182 A22 1.96358 0.00002 0.00044 0.00022 0.00066 1.96425 A23 1.96306 -0.00003 -0.00091 -0.00026 -0.00117 1.96189 A24 1.85175 0.00000 0.00021 0.00007 0.00028 1.85203 A25 1.84352 0.00001 -0.00004 -0.00004 -0.00007 1.84345 A26 1.84989 0.00001 -0.00002 0.00001 -0.00002 1.84987 A27 2.21168 0.00000 0.00070 0.00027 0.00097 2.21266 A28 2.04693 -0.00006 -0.00121 -0.00034 -0.00155 2.04539 A29 2.01592 0.00006 0.00027 -0.00001 0.00026 2.01618 A30 2.07233 0.00004 -0.00042 0.00006 -0.00036 2.07197 A31 2.19295 0.00002 0.00017 0.00033 0.00050 2.19345 A32 2.01706 -0.00006 0.00033 -0.00031 0.00002 2.01708 A33 1.88994 0.00000 0.00000 0.00002 0.00003 1.88997 A34 1.83965 -0.00001 -0.00018 0.00005 -0.00013 1.83952 A35 1.95271 0.00000 -0.00001 0.00001 0.00001 1.95272 A36 1.89274 0.00000 0.00001 -0.00001 0.00000 1.89275 A37 1.95001 0.00000 0.00007 0.00000 0.00007 1.95008 A38 1.93438 0.00000 0.00009 -0.00008 0.00001 1.93439 A39 1.95365 0.00000 -0.00003 -0.00002 -0.00005 1.95359 A40 1.91202 0.00000 0.00010 -0.00002 0.00008 1.91210 A41 1.93198 0.00000 -0.00004 0.00000 -0.00004 1.93194 A42 1.88315 0.00000 -0.00002 0.00001 -0.00001 1.88313 A43 1.89395 0.00000 0.00009 0.00001 0.00010 1.89405 A44 1.88727 0.00000 -0.00011 0.00003 -0.00007 1.88720 A45 1.83829 -0.00001 -0.00035 0.00022 -0.00013 1.83816 A46 1.89086 -0.00001 0.00008 0.00001 0.00009 1.89095 A47 1.95330 0.00004 0.00038 -0.00013 0.00025 1.95356 A48 1.89011 0.00000 0.00005 -0.00005 0.00000 1.89011 A49 1.93343 -0.00001 -0.00031 0.00019 -0.00012 1.93331 A50 1.95311 -0.00001 0.00012 -0.00022 -0.00010 1.95301 A51 1.92877 0.00001 0.00040 -0.00022 0.00018 1.92895 A52 1.91143 0.00000 -0.00036 0.00017 -0.00019 1.91124 A53 1.95514 0.00001 0.00003 0.00015 0.00017 1.95532 A54 1.88932 -0.00001 -0.00010 0.00006 -0.00004 1.88928 A55 1.89585 -0.00001 0.00009 -0.00012 -0.00003 1.89582 A56 1.88159 0.00000 -0.00007 -0.00004 -0.00010 1.88148 A57 1.83606 0.00001 -0.00029 0.00020 -0.00009 1.83597 A58 1.89396 0.00001 0.00025 -0.00026 -0.00001 1.89395 A59 1.95088 -0.00007 -0.00005 0.00002 -0.00004 1.95084 A60 1.87979 -0.00001 0.00003 0.00004 0.00007 1.87987 A61 1.94687 0.00003 -0.00012 0.00017 0.00005 1.94692 A62 1.95108 0.00002 0.00017 -0.00015 0.00001 1.95110 A63 1.95338 -0.00001 -0.00011 0.00009 -0.00002 1.95336 A64 1.92702 0.00000 0.00000 -0.00009 -0.00009 1.92693 A65 1.91258 0.00000 0.00014 -0.00009 0.00005 1.91263 A66 1.89289 0.00000 -0.00006 0.00010 0.00004 1.89293 A67 1.87802 0.00001 -0.00004 -0.00001 -0.00005 1.87797 A68 1.89853 0.00000 0.00008 0.00000 0.00008 1.89861 A69 1.89426 0.00000 0.00014 -0.00004 0.00011 1.89436 A70 1.83973 -0.00003 -0.00035 0.00018 -0.00017 1.83956 A71 1.94928 0.00008 0.00025 0.00003 0.00027 1.94955 A72 1.87647 0.00002 0.00013 -0.00004 0.00009 1.87656 A73 1.95552 -0.00004 -0.00008 -0.00013 -0.00021 1.95531 A74 1.94332 -0.00002 -0.00011 0.00002 -0.00009 1.94322 A75 1.94909 0.00001 -0.00002 0.00019 0.00017 1.94925 A76 1.91260 0.00000 0.00006 -0.00013 -0.00007 1.91254 A77 1.93002 0.00003 0.00033 0.00000 0.00033 1.93035 A78 1.88060 -0.00001 -0.00012 -0.00003 -0.00015 1.88045 A79 1.89541 -0.00003 -0.00035 0.00006 -0.00029 1.89513 A80 1.89467 -0.00001 0.00009 -0.00010 -0.00001 1.89466 D1 -0.29446 -0.00003 -0.00083 -0.00031 -0.00114 -0.29560 D2 2.06965 0.00000 -0.00058 -0.00031 -0.00089 2.06876 D3 -2.00831 0.00003 0.00047 -0.00003 0.00044 -2.00788 D4 0.29252 0.00002 0.00052 0.00023 0.00076 0.29328 D5 -1.99793 0.00003 0.00123 0.00073 0.00196 -1.99597 D6 2.06275 0.00001 0.00097 0.00046 0.00143 2.06418 D7 1.22077 -0.00001 -0.00546 -0.00501 -0.01048 1.21030 D8 -2.95902 0.00000 -0.00461 -0.00475 -0.00937 -2.96839 D9 -0.87142 0.00000 -0.00498 -0.00477 -0.00975 -0.88117 D10 -3.03733 -0.00002 -0.00602 -0.00543 -0.01145 -3.04879 D11 -0.93395 -0.00001 -0.00517 -0.00517 -0.01034 -0.94429 D12 1.15366 -0.00001 -0.00554 -0.00519 -0.01073 1.14293 D13 -0.90571 -0.00004 -0.00643 -0.00529 -0.01172 -0.91743 D14 1.19767 -0.00002 -0.00558 -0.00503 -0.01061 1.18706 D15 -2.99791 -0.00003 -0.00594 -0.00506 -0.01100 -3.00890 D16 1.88276 -0.00001 0.00015 -0.00040 -0.00026 1.88250 D17 -1.40682 -0.00002 -0.00184 -0.00107 -0.00290 -1.40972 D18 0.34060 0.00003 0.00076 -0.00021 0.00055 0.34116 D19 -2.94897 0.00003 -0.00122 -0.00087 -0.00209 -2.95106 D20 -2.06997 0.00000 0.00033 -0.00051 -0.00017 -2.07014 D21 0.92364 0.00000 -0.00165 -0.00117 -0.00281 0.92083 D22 0.29227 0.00002 0.00073 0.00026 0.00100 0.29326 D23 -2.00690 -0.00002 -0.00079 0.00005 -0.00074 -2.00763 D24 2.08609 0.00000 -0.00016 0.00062 0.00045 2.08655 D25 -0.29410 -0.00002 -0.00068 -0.00028 -0.00096 -0.29506 D26 2.05293 0.00002 -0.00044 0.00021 -0.00022 2.05271 D27 -2.02987 0.00003 -0.00064 0.00009 -0.00055 -2.03042 D28 3.00189 0.00003 -0.00122 -0.00283 -0.00405 2.99784 D29 -1.16218 0.00003 -0.00048 -0.00298 -0.00346 -1.16563 D30 0.92361 0.00000 -0.00091 -0.00344 -0.00434 0.91926 D31 0.98219 0.00001 -0.00215 -0.00314 -0.00529 0.97690 D32 3.10131 0.00001 -0.00141 -0.00328 -0.00470 3.09662 D33 -1.09609 -0.00002 -0.00184 -0.00374 -0.00558 -1.10167 D34 -1.16448 0.00000 -0.00178 -0.00335 -0.00513 -1.16961 D35 0.95464 0.00000 -0.00104 -0.00350 -0.00454 0.95010 D36 3.04043 -0.00003 -0.00147 -0.00396 -0.00543 3.03500 D37 2.46224 0.00003 0.00261 0.00254 0.00515 2.46739 D38 -0.63303 0.00002 -0.00026 0.00053 0.00027 -0.63276 D39 -2.27232 -0.00003 0.00223 0.00235 0.00458 -2.26774 D40 0.91560 -0.00004 -0.00063 0.00034 -0.00030 0.91530 D41 0.07663 0.00001 0.00311 0.00246 0.00558 0.08221 D42 -3.01863 0.00000 0.00025 0.00045 0.00070 -3.01793 D43 -2.62781 0.00000 -0.00169 -0.00057 -0.00227 -2.63008 D44 -0.60508 -0.00001 -0.00177 -0.00055 -0.00232 -0.60740 D45 1.49877 0.00000 -0.00178 -0.00060 -0.00238 1.49639 D46 0.65948 0.00001 0.00037 0.00010 0.00047 0.65996 D47 2.68221 0.00001 0.00030 0.00013 0.00042 2.68263 D48 -1.49712 0.00001 0.00029 0.00007 0.00036 -1.49675 D49 -2.36307 0.00001 0.00236 0.00054 0.00291 -2.36016 D50 -0.35704 0.00001 0.00241 0.00057 0.00298 -0.35406 D51 1.75580 0.00001 0.00219 0.00072 0.00291 1.75871 D52 0.64720 0.00000 0.00067 -0.00002 0.00065 0.64785 D53 2.65323 0.00000 0.00071 0.00001 0.00071 2.65395 D54 -1.51711 0.00000 0.00049 0.00016 0.00065 -1.51647 D55 0.47414 -0.00001 -0.00444 -0.00129 -0.00573 0.46841 D56 2.49358 -0.00002 -0.00452 -0.00123 -0.00575 2.48783 D57 -1.62804 -0.00001 -0.00406 -0.00158 -0.00565 -1.63369 D58 -2.70918 0.00000 -0.00187 0.00054 -0.00133 -2.71051 D59 -0.68974 -0.00001 -0.00195 0.00060 -0.00135 -0.69109 D60 1.47182 0.00000 -0.00149 0.00025 -0.00124 1.47058 D61 0.41535 0.00000 -0.00017 0.00299 0.00282 0.41817 D62 2.42325 0.00001 -0.00017 0.00302 0.00285 2.42610 D63 -1.70038 0.00000 0.00018 0.00266 0.00284 -1.69754 D64 -2.68121 -0.00001 -0.00295 0.00103 -0.00191 -2.68313 D65 -0.67332 0.00000 -0.00294 0.00106 -0.00188 -0.67520 D66 1.48624 -0.00001 -0.00259 0.00069 -0.00190 1.48435 D67 1.05433 0.00001 -0.00054 0.00082 0.00029 1.05462 D68 -3.14073 0.00001 -0.00051 0.00081 0.00029 -3.14044 D69 -1.06108 0.00000 -0.00061 0.00084 0.00023 -1.06085 D70 -1.06804 0.00000 -0.00059 0.00078 0.00020 -1.06784 D71 1.02008 0.00000 -0.00056 0.00076 0.00020 1.02028 D72 3.09974 0.00000 -0.00066 0.00079 0.00014 3.09987 D73 3.10210 0.00000 -0.00071 0.00085 0.00013 3.10223 D74 -1.09297 0.00000 -0.00069 0.00083 0.00014 -1.09283 D75 0.98669 0.00000 -0.00078 0.00086 0.00008 0.98677 D76 1.05412 0.00000 0.00055 -0.00010 0.00045 1.05457 D77 3.13396 0.00000 0.00044 -0.00005 0.00039 3.13435 D78 -1.06249 0.00000 0.00014 0.00011 0.00025 -1.06224 D79 -0.99171 0.00000 0.00094 -0.00041 0.00054 -0.99117 D80 1.08813 0.00000 0.00084 -0.00036 0.00048 1.08860 D81 -3.10832 0.00000 0.00054 -0.00020 0.00033 -3.10799 D82 -3.10286 0.00001 0.00102 -0.00033 0.00069 -3.10217 D83 -1.02302 0.00001 0.00091 -0.00028 0.00062 -1.02239 D84 1.06372 0.00001 0.00061 -0.00012 0.00048 1.06420 D85 -1.09803 0.00000 -0.00046 0.00030 -0.00016 -1.09819 D86 1.01241 0.00000 -0.00062 0.00042 -0.00019 1.01221 D87 3.10324 0.00000 -0.00043 0.00031 -0.00012 3.10312 D88 3.13493 0.00001 0.00002 -0.00007 -0.00006 3.13487 D89 -1.03783 0.00001 -0.00014 0.00005 -0.00009 -1.03791 D90 1.05301 0.00001 0.00005 -0.00006 -0.00001 1.05300 D91 1.02900 -0.00001 -0.00006 -0.00013 -0.00020 1.02880 D92 3.13943 -0.00001 -0.00022 -0.00001 -0.00023 3.13921 D93 -1.05292 -0.00001 -0.00003 -0.00012 -0.00015 -1.05307 D94 1.09379 0.00001 0.00087 -0.00059 0.00027 1.09406 D95 -3.10696 0.00000 0.00074 -0.00060 0.00015 -3.10681 D96 -1.01901 0.00001 0.00110 -0.00080 0.00030 -1.01871 D97 -1.03566 -0.00001 0.00056 -0.00047 0.00009 -1.03557 D98 1.04678 -0.00002 0.00043 -0.00047 -0.00004 1.04674 D99 3.13472 -0.00001 0.00079 -0.00068 0.00011 3.13484 D100 -3.13792 0.00001 0.00052 -0.00034 0.00018 -3.13774 D101 -1.05548 0.00000 0.00040 -0.00034 0.00006 -1.05543 D102 1.03246 0.00001 0.00076 -0.00055 0.00021 1.03267 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.019134 0.001800 NO RMS Displacement 0.004799 0.001200 NO Predicted change in Energy=-1.340667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.241913 -2.409131 0.219414 2 12 0 -2.957652 -0.128371 -0.313913 3 17 0 -0.456343 0.034225 -0.365807 4 17 0 -2.635854 -2.290303 0.952849 5 6 0 -4.294863 0.118374 -1.911458 6 1 0 -5.331682 -0.145341 -1.654952 7 1 0 -4.325090 1.144895 -2.305423 8 1 0 -4.031638 -0.519599 -2.766269 9 6 0 0.682679 -3.815752 -1.031961 10 8 0 0.663774 -2.321642 2.093843 11 8 0 -3.375930 1.242037 1.188992 12 6 0 0.044028 -2.613431 3.371940 13 1 0 0.540542 -2.010634 4.140363 14 1 0 -0.988393 -2.271396 3.278238 15 6 0 0.094445 -4.098027 3.700795 16 1 0 1.122211 -4.468887 3.759872 17 1 0 -0.383466 -4.275197 4.670056 18 1 0 -0.441752 -4.679439 2.945738 19 6 0 -4.537971 2.101084 1.046211 20 1 0 -5.232264 1.544381 0.413403 21 1 0 -4.997041 2.226722 2.032655 22 6 0 -4.182424 3.436723 0.411761 23 1 0 -3.763290 3.287175 -0.586827 24 1 0 -5.085841 4.048274 0.316398 25 1 0 -3.460700 3.997666 1.013222 26 6 0 -2.575315 1.465010 2.376218 27 1 0 -1.569826 1.130448 2.110496 28 1 0 -2.528391 2.542763 2.566808 29 6 0 -3.119497 0.702393 3.575565 30 1 0 -4.124169 1.037546 3.851233 31 1 0 -3.158861 -0.368685 3.360304 32 1 0 -2.467228 0.864563 4.440611 33 6 0 2.100745 -2.118700 2.127434 34 1 0 2.533437 -2.812137 2.856545 35 1 0 2.459195 -2.415631 1.137734 36 6 0 2.457512 -0.672042 2.434343 37 1 0 2.104645 -0.369977 3.425596 38 1 0 3.545705 -0.550630 2.416191 39 1 0 2.020161 -0.001662 1.689604 40 1 0 1.771558 -3.682038 -1.114509 41 1 0 0.527105 -4.849688 -0.691334 42 1 0 0.300855 -3.775538 -2.061125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586299 0.000000 3 Cl 2.521597 2.507126 0.000000 4 Cl 2.506591 2.526299 3.448558 0.000000 5 C 5.230229 2.097896 4.138884 4.093689 0.000000 6 H 5.877392 2.726663 5.046095 4.320760 1.100152 7 H 5.973126 2.730789 4.467987 5.026971 1.099940 8 H 5.181376 2.705653 4.341852 4.349189 1.098635 9 C 2.097473 5.231098 4.069823 4.156817 6.405216 10 O 2.083605 4.870570 3.585338 3.491475 6.825262 11 O 4.908479 2.076462 3.521392 3.616752 3.423426 12 C 3.172053 5.363872 4.607734 3.624664 7.362271 13 H 4.018069 5.968321 5.047851 4.508654 8.033577 14 H 3.151604 4.623211 4.344886 2.849899 6.601264 15 C 3.884008 6.418048 5.823756 4.274764 8.278976 16 H 4.317206 7.216722 6.308017 5.171911 9.085793 17 H 4.828090 6.975854 6.628450 4.778147 8.827164 18 H 3.553460 6.137369 5.760658 3.807055 7.839505 19 C 6.283450 3.052509 4.788047 4.786548 3.569040 20 H 6.369576 2.915639 5.069237 4.662311 2.883955 21 H 6.884055 3.900250 5.583691 5.210058 4.527054 22 C 7.052562 3.838823 5.105417 5.956801 4.052336 23 H 6.745222 3.519871 4.643968 5.894911 3.475417 24 H 8.072863 4.729782 6.165245 6.825325 4.586186 25 H 7.213720 4.363315 5.161080 6.342126 4.929349 26 C 5.010542 3.149897 3.749119 4.016469 4.811907 27 H 4.227075 3.064057 2.928076 3.765382 4.962483 28 H 5.937970 3.951932 4.380225 5.096561 5.390079 29 C 5.406091 3.980502 4.803462 4.008588 5.641807 30 H 6.335740 4.479795 5.678295 4.657283 5.838032 31 H 4.747336 3.687561 4.620590 3.124419 5.414721 32 H 5.786847 4.881795 5.275867 4.705964 6.651753 33 C 3.035282 5.958940 4.170136 4.883080 7.888026 34 H 3.849603 6.885235 5.236804 5.533348 8.828784 35 H 2.852953 6.056490 4.094239 5.099943 7.831734 36 C 3.900037 6.096925 4.102463 5.545807 8.068787 37 H 4.465881 6.298345 4.593123 5.681062 8.347235 38 H 4.756670 7.065793 4.908967 6.586312 8.980570 39 H 3.615846 5.367379 3.218552 5.240149 7.270598 40 H 2.730148 5.969500 4.397124 5.063217 7.202758 41 H 2.716095 5.880206 4.992569 4.388406 7.030059 42 H 2.713397 5.193501 4.238130 4.462536 6.025411 6 7 8 9 10 6 H 0.000000 7 H 1.760980 0.000000 8 H 1.750774 1.751865 0.000000 9 C 7.073370 7.162924 6.008098 0.000000 10 O 7.398327 7.500613 6.993922 3.464589 0.000000 11 O 3.719919 3.622330 4.379201 6.854645 5.462396 12 C 7.762691 8.089911 7.659818 4.609533 1.450089 13 H 8.458606 8.670635 8.416032 5.480109 2.073682 14 H 6.908012 7.347235 6.990437 4.873945 2.033463 15 C 8.587817 9.115656 8.464788 4.777518 2.462107 16 H 9.469218 9.898255 9.205952 4.856072 2.756170 17 H 9.030297 9.673216 9.094648 5.818999 3.398523 18 H 8.101593 8.750879 7.925818 4.222842 2.739913 19 C 3.601761 3.491857 4.653961 8.159837 6.907690 20 H 2.672665 2.893885 3.976410 8.112130 7.247984 21 H 4.397399 4.521149 5.612839 8.840961 7.261968 22 C 4.292235 3.557516 5.076918 8.851664 7.711926 23 H 3.922106 2.803312 4.394714 8.391446 7.631757 24 H 4.640374 3.985260 5.610672 9.845649 8.763173 25 H 5.271075 4.460816 5.917449 9.077437 7.623167 26 C 5.142093 5.008189 5.701292 7.079312 4.991008 27 H 5.473372 5.205001 5.706665 6.278034 4.111711 28 H 5.736514 5.377806 6.330839 7.980778 5.837469 29 C 5.742013 6.019575 6.522586 7.489958 5.064921 30 H 5.759807 6.160869 6.798867 8.396777 6.107123 31 H 5.470267 5.979254 6.190268 6.777293 4.475545 32 H 6.810351 7.002800 7.503493 7.859790 5.046027 33 C 8.569805 8.461243 8.006971 3.856511 1.451620 34 H 9.451217 9.452165 8.942706 4.421880 2.077965 35 H 8.582021 8.399953 7.808143 3.134314 2.036300 36 C 8.813132 8.471738 8.317372 5.004819 2.460613 37 H 9.008961 8.745337 8.718690 5.810781 2.767431 38 H 9.774787 9.333695 9.180141 5.545060 3.397929 39 H 8.078137 7.585319 7.533084 4.872685 2.717628 40 H 7.953384 7.866808 6.812226 1.100159 3.656690 41 H 7.575277 7.879347 6.620965 1.099661 3.763895 42 H 6.713329 6.757937 5.465242 1.098447 4.416932 11 12 13 14 15 11 O 0.000000 12 C 5.596964 0.000000 13 H 5.884660 1.095611 0.000000 14 H 4.733866 1.091633 1.774514 0.000000 15 C 6.846089 1.521418 2.179319 2.165104 0.000000 16 H 7.710859 2.180753 2.554627 3.084735 1.094226 17 H 7.177222 2.151586 2.502520 2.513625 1.095105 18 H 6.838087 2.164722 3.084567 2.491595 1.093461 19 C 1.452132 6.973549 7.229890 6.058055 8.181385 20 H 2.034435 7.340273 7.736515 6.385756 8.427191 21 H 2.075903 7.115697 7.284398 6.152544 8.289051 22 C 2.463974 7.951725 8.116809 7.141508 9.267244 23 H 2.736087 8.061307 8.302776 7.316864 9.370541 24 H 3.400027 8.945960 9.109844 8.093194 10.229942 25 H 2.762530 7.845589 7.866932 7.109411 9.241339 26 C 1.449210 4.948343 4.990078 4.158447 6.311062 27 H 2.030674 4.267598 4.294230 3.643381 5.712775 28 H 2.075714 5.818240 5.712079 5.104297 7.229473 29 C 2.460224 4.587379 4.590795 3.670616 5.778333 30 H 2.772942 5.561764 5.579833 4.594617 6.647815 31 H 2.712221 3.911205 4.121902 2.887555 4.960638 32 H 3.397242 4.420962 4.171761 3.656815 5.633542 33 C 6.493781 2.454310 2.549077 3.300066 3.227761 34 H 7.357831 2.549955 2.502444 3.587968 2.883566 35 H 6.886933 3.296033 3.586229 4.060595 3.871922 36 C 6.264475 3.236199 2.894324 3.891575 4.350329 37 H 6.134956 3.046655 2.376776 3.633730 4.244408 38 H 7.254564 4.174967 3.759706 4.925668 5.113260 39 H 5.560144 3.681942 3.497351 4.089847 4.953128 40 H 7.486605 4.924886 5.650015 5.376194 5.115946 41 H 7.475187 4.663089 5.604079 4.970093 4.476939 42 H 7.018409 5.561893 6.452193 5.695034 5.774628 16 17 18 19 20 16 H 0.000000 17 H 1.770033 0.000000 18 H 1.775705 1.772028 0.000000 19 C 9.086591 8.429064 8.146331 0.000000 20 H 9.366835 8.688926 8.252131 1.091973 0.000000 21 H 9.233618 8.397375 8.323427 1.095264 1.772822 22 C 10.091960 9.593689 9.289012 1.520813 2.164053 23 H 10.144871 9.810581 9.326231 2.161887 2.489112 24 H 11.087806 10.504610 10.230052 2.150427 2.510046 25 H 10.011477 9.554164 9.388334 2.181427 3.084935 26 C 7.127224 6.558648 6.529219 2.454696 3.304289 27 H 6.428067 6.097523 5.977037 3.299201 4.057699 28 H 7.994593 7.450431 7.527141 2.558458 3.597895 29 C 6.690904 5.784477 6.044098 3.219633 3.895125 30 H 7.606159 6.548936 6.860323 3.028282 3.647387 31 H 5.941287 4.967807 5.112450 3.654686 4.079589 32 H 6.464763 5.550841 6.088773 4.164002 4.932137 33 C 3.024195 4.157729 3.700176 7.940288 8.374311 34 H 2.356348 3.733322 3.513762 8.798969 9.233326 35 H 3.588731 4.900613 4.099903 8.328831 8.681296 36 C 4.237462 5.104145 4.972574 7.652054 8.254053 37 H 4.228235 4.794801 5.028505 7.476093 8.158941 38 H 4.799118 5.864358 5.764313 8.617091 9.244078 39 H 5.004839 5.737910 5.433276 6.916979 7.524402 40 H 4.979996 6.201383 4.730661 8.827421 8.871499 41 H 4.506927 5.468426 3.767753 8.774240 8.676111 42 H 5.919405 6.784302 5.141710 8.222193 8.064753 21 22 23 24 25 21 H 0.000000 22 C 2.180596 0.000000 23 H 3.083568 1.093259 0.000000 24 H 2.504291 1.095103 1.773197 0.000000 25 H 2.556526 1.094211 1.776658 1.768956 0.000000 26 C 2.561835 3.213961 3.675760 4.149561 3.009321 27 H 3.599122 3.876890 4.091248 4.908651 3.605600 28 H 2.545474 2.859933 3.467641 3.724441 2.323698 29 C 2.868679 4.314629 4.941768 5.067898 4.188178 30 H 2.341638 4.193973 4.988731 4.741767 4.154131 31 H 3.446403 4.921658 5.413917 5.699837 4.966379 32 H 3.748824 5.078340 5.729219 5.831147 4.748717 33 C 8.322874 8.560635 8.424821 9.641495 8.341526 34 H 9.098187 9.493577 9.418450 10.562716 9.257480 35 H 8.828805 8.881903 8.614838 9.969164 8.728748 36 C 8.008405 8.066074 7.968767 9.147090 7.671440 37 H 7.688763 7.943639 7.994183 8.993950 7.474551 38 H 8.991068 8.924164 8.784548 10.003131 8.470244 39 H 7.370517 7.206070 7.031849 8.293548 6.818501 40 H 9.520085 9.405113 8.915319 10.432120 9.533184 41 H 9.381465 9.594847 9.199291 10.568558 9.853110 42 H 8.991878 8.844867 8.280867 9.791892 9.166439 26 27 28 29 30 26 C 0.000000 27 H 1.092496 0.000000 28 H 1.095480 1.766833 0.000000 29 C 1.521890 2.175117 2.180357 0.000000 30 H 2.181134 3.092485 2.542034 1.094389 0.000000 31 H 2.161339 2.516834 3.082800 1.093204 1.774913 32 H 2.152658 2.511067 2.516194 1.095472 1.767129 33 C 5.896643 4.902075 6.584161 6.107910 7.189083 34 H 6.680123 5.739105 7.374347 6.695116 7.754559 35 H 6.476072 5.454719 7.176624 6.840095 7.913798 36 C 5.468064 4.424172 5.933949 5.856150 6.946136 37 H 5.135211 4.181208 5.539548 5.335178 6.400032 38 H 6.444477 5.393341 6.818094 6.880344 7.962953 39 H 4.872470 3.787721 5.285159 5.519840 6.595862 40 H 7.587659 6.687714 8.413666 8.071086 9.038399 41 H 7.675304 6.928882 8.637122 7.894918 8.770906 42 H 7.444845 6.706010 8.327264 7.970128 8.814907 31 32 33 34 35 31 H 0.000000 32 H 1.779415 0.000000 33 C 5.678554 5.925961 0.000000 34 H 6.215021 6.405781 1.095299 0.000000 35 H 6.379057 6.777781 1.093692 1.765514 0.000000 36 C 5.700270 5.535281 1.521281 2.182665 2.172856 37 H 5.263911 4.843177 2.177905 2.543979 3.089454 38 H 6.773157 6.500493 2.151775 2.516548 2.508623 39 H 5.454193 5.334327 2.163339 3.086093 2.514868 40 H 7.437156 8.336560 3.614220 4.135995 2.673804 41 H 7.076829 8.243515 4.228486 4.556799 3.605980 42 H 7.277924 8.453720 4.850644 5.485986 4.091513 36 37 38 39 40 36 C 0.000000 37 H 1.094688 0.000000 38 H 1.095095 1.768669 0.000000 39 H 1.093307 1.776644 1.776676 0.000000 40 H 4.703717 5.629676 5.041741 4.633575 0.000000 41 H 5.563187 6.285345 6.103323 5.603698 1.758165 42 H 5.872997 6.704895 6.401207 5.591612 1.751511 41 42 41 H 0.000000 42 H 1.755368 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.744297 -1.306280 0.008032 2 12 0 -1.832494 -1.139550 0.208801 3 17 0 -0.141044 -0.984697 -1.635296 4 17 0 0.087948 -0.718993 1.795377 5 6 0 -3.296420 -2.615861 0.489148 6 1 0 -3.819188 -2.531832 1.453506 7 1 0 -4.076194 -2.615210 -0.286622 8 1 0 -2.865099 -3.626190 0.475087 9 6 0 3.076811 -2.924170 -0.070908 10 8 0 2.734092 0.523158 -0.113909 11 8 0 -2.722306 0.728838 0.038348 12 6 0 2.745262 1.572577 0.886767 13 1 0 2.868561 2.533748 0.375582 14 1 0 1.753795 1.548641 1.342928 15 6 0 3.827437 1.347670 1.932246 16 1 0 4.827258 1.328723 1.488027 17 1 0 3.801153 2.158921 2.667390 18 1 0 3.664159 0.404343 2.460577 19 6 0 -4.158005 0.837690 0.227047 20 1 0 -4.426318 0.007953 0.884276 21 1 0 -4.366318 1.774966 0.754041 22 6 0 -4.912462 0.747907 -1.090377 23 1 0 -4.719845 -0.211589 -1.577699 24 1 0 -5.988308 0.826842 -0.901763 25 1 0 -4.633658 1.551564 -1.778636 26 6 0 -2.041469 1.960976 -0.305901 27 1 0 -1.149614 1.651327 -0.855683 28 1 0 -2.676824 2.528891 -0.994285 29 6 0 -1.682307 2.772052 0.930752 30 1 0 -2.571878 3.091223 1.482549 31 1 0 -1.051038 2.184000 1.602160 32 1 0 -1.136185 3.673701 0.632697 33 6 0 3.647003 0.710569 -1.226865 34 1 0 4.568855 1.165128 -0.848389 35 1 0 3.894566 -0.297181 -1.572285 36 6 0 3.017365 1.537440 -2.337781 37 1 0 2.770787 2.548806 -1.999135 38 1 0 3.720810 1.627160 -3.172256 39 1 0 2.104045 1.059762 -2.702461 40 1 0 3.759182 -2.889954 -0.933201 41 1 0 3.715906 -2.987908 0.821700 42 1 0 2.558798 -3.890206 -0.141770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4487073 0.2001331 0.1817913 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.4468158063 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8474 LenP2D= 22924. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.47D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000350 0.000044 0.000001 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003907485 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8474 LenP2D= 22924. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000053423 -0.000034346 0.000002625 2 12 -0.000019762 0.000015416 -0.000004060 3 17 0.000016643 0.000025561 0.000023944 4 17 0.000061994 0.000026684 -0.000041989 5 6 -0.000056302 -0.000105277 0.000011932 6 1 -0.000001943 0.000030256 -0.000016681 7 1 0.000034419 0.000025465 0.000023210 8 1 -0.000011574 0.000011678 -0.000001514 9 6 -0.000011657 0.000001274 -0.000009665 10 8 0.000044494 0.000024634 0.000055521 11 8 -0.000102268 -0.000000305 -0.000134850 12 6 -0.000000714 -0.000031573 -0.000019651 13 1 0.000002631 0.000007603 0.000000063 14 1 -0.000003638 0.000002440 0.000000496 15 6 0.000012268 0.000007929 0.000002797 16 1 -0.000001382 -0.000007894 0.000004413 17 1 0.000001392 0.000006606 0.000000324 18 1 -0.000000454 -0.000000318 -0.000001845 19 6 0.000108147 -0.000052542 0.000047493 20 1 -0.000006826 0.000005545 -0.000002380 21 1 -0.000018321 0.000001063 0.000004359 22 6 -0.000028717 0.000015443 -0.000006595 23 1 0.000009846 -0.000002470 0.000001749 24 1 0.000006595 0.000003471 -0.000001246 25 1 0.000009744 -0.000000566 -0.000000456 26 6 0.000083180 0.000030316 0.000112091 27 1 -0.000027987 -0.000003285 -0.000012326 28 1 -0.000013215 0.000001689 -0.000005470 29 6 -0.000007629 0.000008147 -0.000030583 30 1 0.000000603 0.000003799 -0.000000457 31 1 -0.000000141 -0.000003112 0.000009758 32 1 0.000007775 -0.000001378 -0.000004053 33 6 -0.000052950 -0.000013903 0.000009129 34 1 0.000008584 0.000000339 -0.000003517 35 1 0.000002204 -0.000002132 -0.000003171 36 6 -0.000004343 0.000008478 0.000006045 37 1 0.000003435 -0.000006722 -0.000008530 38 1 0.000008129 0.000000691 0.000000233 39 1 0.000002329 0.000000643 -0.000008572 40 1 -0.000002295 0.000019466 -0.000014933 41 1 0.000019373 -0.000003379 0.000009471 42 1 -0.000018246 -0.000015438 0.000006893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134850 RMS 0.000030044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086125 RMS 0.000015590 Search for a local minimum. Step number 36 out of a maximum of 50 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 31 32 33 34 35 36 DE= -2.43D-06 DEPred=-1.34D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 2.5227D+00 1.1841D-01 Trust test= 1.81D+00 RLast= 3.95D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00225 0.00243 0.00246 0.00274 Eigenvalues --- 0.00292 0.00350 0.00429 0.00793 0.01015 Eigenvalues --- 0.01139 0.01390 0.01429 0.01670 0.01760 Eigenvalues --- 0.02082 0.03686 0.04270 0.04436 0.04469 Eigenvalues --- 0.04779 0.05046 0.05175 0.05318 0.05349 Eigenvalues --- 0.05369 0.05382 0.05394 0.05429 0.05440 Eigenvalues --- 0.05503 0.05527 0.05570 0.05598 0.05611 Eigenvalues --- 0.05642 0.05665 0.05745 0.05989 0.09073 Eigenvalues --- 0.09612 0.09687 0.09761 0.09855 0.10626 Eigenvalues --- 0.11064 0.11097 0.11239 0.11407 0.12235 Eigenvalues --- 0.12592 0.12980 0.13028 0.13228 0.13359 Eigenvalues --- 0.13832 0.14198 0.14877 0.15197 0.15501 Eigenvalues --- 0.15732 0.15928 0.15947 0.15993 0.16002 Eigenvalues --- 0.16003 0.16021 0.16037 0.16063 0.16091 Eigenvalues --- 0.16116 0.16165 0.16252 0.16475 0.16578 Eigenvalues --- 0.16719 0.17177 0.19370 0.22749 0.23036 Eigenvalues --- 0.23600 0.24098 0.24981 0.27022 0.28544 Eigenvalues --- 0.28563 0.28832 0.29611 0.30702 0.35855 Eigenvalues --- 0.36998 0.37110 0.37187 0.37210 0.37225 Eigenvalues --- 0.37228 0.37229 0.37231 0.37231 0.37232 Eigenvalues --- 0.37234 0.37234 0.37238 0.37242 0.37246 Eigenvalues --- 0.37274 0.37283 0.37302 0.37309 0.37352 Eigenvalues --- 0.37369 0.37397 0.37525 0.37687 0.38688 Eigenvalues --- 0.39007 0.41588 0.43176 0.51837 0.55529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.76597288D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65479 -0.79601 -0.04478 0.20455 -0.01855 Iteration 1 RMS(Cart)= 0.00245091 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76513 0.00002 -0.00006 -0.00003 -0.00009 4.76504 R2 4.73677 -0.00005 -0.00024 -0.00018 -0.00042 4.73635 R3 3.96365 0.00000 0.00005 -0.00002 0.00003 3.96368 R4 3.93744 0.00004 0.00001 0.00024 0.00025 3.93769 R5 4.73778 0.00002 -0.00163 0.00013 -0.00150 4.73628 R6 4.77401 -0.00001 0.00103 -0.00004 0.00100 4.77501 R7 3.96445 0.00001 -0.00008 0.00008 0.00000 3.96445 R8 3.92394 -0.00002 0.00101 -0.00017 0.00085 3.92479 R9 2.07899 -0.00001 -0.00003 -0.00005 -0.00008 2.07891 R10 2.07858 0.00002 0.00004 0.00003 0.00007 2.07866 R11 2.07612 -0.00001 0.00004 -0.00002 0.00002 2.07614 R12 2.07900 0.00000 -0.00004 0.00001 -0.00004 2.07896 R13 2.07806 0.00000 -0.00003 0.00001 -0.00002 2.07804 R14 2.07576 0.00000 0.00003 -0.00001 0.00002 2.07579 R15 2.74027 -0.00001 0.00004 -0.00004 0.00001 2.74028 R16 2.74316 -0.00004 0.00024 -0.00012 0.00012 2.74329 R17 2.74413 -0.00009 -0.00018 -0.00011 -0.00029 2.74385 R18 2.73861 0.00008 0.00023 0.00007 0.00031 2.73892 R19 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 R20 2.06289 0.00000 -0.00003 0.00001 -0.00003 2.06286 R21 2.87506 0.00000 -0.00003 0.00002 -0.00002 2.87505 R22 2.06779 0.00000 -0.00001 0.00001 0.00000 2.06779 R23 2.06945 0.00000 0.00000 -0.00001 0.00000 2.06944 R24 2.06634 0.00000 0.00001 0.00000 0.00001 2.06635 R25 2.06353 0.00000 0.00004 -0.00002 0.00002 2.06355 R26 2.06975 0.00001 0.00005 0.00003 0.00008 2.06983 R27 2.87392 0.00002 0.00001 0.00006 0.00007 2.87399 R28 2.06596 0.00000 0.00001 0.00001 0.00002 2.06598 R29 2.06944 0.00000 0.00003 -0.00003 0.00000 2.06944 R30 2.06776 0.00001 0.00002 -0.00002 0.00000 2.06776 R31 2.06452 -0.00002 -0.00002 -0.00004 -0.00006 2.06446 R32 2.07016 0.00000 -0.00005 -0.00001 -0.00006 2.07009 R33 2.87596 -0.00002 0.00001 -0.00005 -0.00004 2.87592 R34 2.06810 0.00000 0.00001 -0.00002 -0.00001 2.06809 R35 2.06586 0.00000 -0.00002 0.00001 -0.00001 2.06585 R36 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 R37 2.06982 0.00000 -0.00002 0.00001 -0.00001 2.06981 R38 2.06678 0.00000 0.00002 0.00000 0.00001 2.06679 R39 2.87480 0.00000 -0.00002 -0.00002 -0.00004 2.87476 R40 2.06866 -0.00001 0.00006 -0.00005 0.00001 2.06867 R41 2.06943 0.00001 -0.00002 0.00003 0.00001 2.06944 R42 2.06605 0.00000 -0.00001 0.00001 -0.00001 2.06604 A1 1.51152 -0.00001 -0.00040 -0.00003 -0.00043 1.51109 A2 2.15177 0.00000 -0.00027 -0.00027 -0.00054 2.15124 A3 1.77732 0.00000 0.00032 0.00024 0.00056 1.77788 A4 2.24896 0.00001 0.00024 0.00035 0.00059 2.24955 A5 1.72128 0.00000 -0.00060 -0.00011 -0.00071 1.72057 A6 1.95332 0.00000 0.00055 -0.00013 0.00041 1.95374 A7 1.50955 -0.00002 -0.00034 -0.00009 -0.00043 1.50912 A8 2.23006 0.00004 0.00049 -0.00019 0.00030 2.23037 A9 1.74482 -0.00003 -0.00055 -0.00015 -0.00070 1.74412 A10 2.16963 0.00000 0.00090 0.00006 0.00096 2.17059 A11 1.80032 0.00001 -0.00031 0.00019 -0.00012 1.80020 A12 1.92318 0.00000 -0.00044 0.00017 -0.00027 1.92291 A13 1.58799 0.00000 0.00049 -0.00005 0.00045 1.58844 A14 1.58630 0.00002 -0.00004 0.00002 -0.00002 1.58628 A15 1.97683 0.00005 0.00078 0.00049 0.00126 1.97809 A16 1.98234 -0.00008 -0.00062 -0.00058 -0.00120 1.98114 A17 1.95140 0.00003 -0.00006 0.00004 -0.00002 1.95138 A18 1.85596 0.00001 -0.00004 -0.00002 -0.00006 1.85591 A19 1.84213 -0.00002 0.00000 0.00010 0.00010 1.84222 A20 1.84402 0.00002 -0.00006 -0.00003 -0.00009 1.84393 A21 1.98182 -0.00001 0.00017 -0.00015 0.00002 1.98184 A22 1.96425 0.00001 0.00028 0.00017 0.00045 1.96470 A23 1.96189 0.00000 -0.00058 -0.00001 -0.00059 1.96130 A24 1.85203 0.00000 0.00015 0.00002 0.00017 1.85220 A25 1.84345 0.00000 -0.00002 -0.00001 -0.00003 1.84342 A26 1.84987 0.00000 0.00001 -0.00002 0.00000 1.84986 A27 2.21266 -0.00001 0.00030 0.00008 0.00037 2.21303 A28 2.04539 0.00001 -0.00058 -0.00014 -0.00072 2.04467 A29 2.01618 0.00000 0.00015 -0.00004 0.00011 2.01629 A30 2.07197 0.00005 0.00004 0.00004 0.00008 2.07205 A31 2.19345 -0.00001 0.00018 -0.00006 0.00012 2.19358 A32 2.01708 -0.00004 -0.00017 0.00002 -0.00015 2.01693 A33 1.88997 -0.00001 0.00002 -0.00011 -0.00009 1.88988 A34 1.83952 0.00000 -0.00008 0.00002 -0.00005 1.83946 A35 1.95272 0.00001 0.00000 0.00007 0.00007 1.95279 A36 1.89275 0.00000 -0.00003 0.00001 -0.00002 1.89273 A37 1.95008 0.00000 0.00004 -0.00001 0.00003 1.95012 A38 1.93439 0.00000 0.00003 0.00001 0.00004 1.93443 A39 1.95359 0.00002 -0.00002 0.00012 0.00009 1.95369 A40 1.91210 -0.00001 0.00004 -0.00008 -0.00003 1.91207 A41 1.93194 0.00000 -0.00003 -0.00002 -0.00004 1.93189 A42 1.88313 0.00000 -0.00001 -0.00001 -0.00002 1.88311 A43 1.89405 0.00000 0.00004 0.00000 0.00005 1.89410 A44 1.88720 0.00000 -0.00003 -0.00002 -0.00005 1.88715 A45 1.83816 0.00001 0.00000 -0.00008 -0.00008 1.83808 A46 1.89095 0.00001 0.00005 0.00021 0.00025 1.89120 A47 1.95356 -0.00001 0.00015 0.00007 0.00022 1.95377 A48 1.89011 -0.00001 -0.00005 -0.00007 -0.00012 1.88999 A49 1.93331 0.00000 -0.00002 -0.00022 -0.00024 1.93308 A50 1.95301 0.00000 -0.00012 0.00009 -0.00004 1.95297 A51 1.92895 0.00000 0.00009 -0.00002 0.00007 1.92902 A52 1.91124 0.00001 -0.00005 0.00003 -0.00002 1.91122 A53 1.95532 0.00000 0.00009 0.00001 0.00010 1.95542 A54 1.88928 0.00000 0.00000 0.00004 0.00004 1.88931 A55 1.89582 0.00000 -0.00008 -0.00005 -0.00013 1.89569 A56 1.88148 0.00000 -0.00005 -0.00001 -0.00006 1.88143 A57 1.83597 -0.00001 0.00003 -0.00025 -0.00022 1.83576 A58 1.89395 0.00000 -0.00011 0.00006 -0.00006 1.89389 A59 1.95084 -0.00001 -0.00020 0.00004 -0.00016 1.95068 A60 1.87987 0.00001 0.00010 0.00013 0.00023 1.88009 A61 1.94692 0.00001 0.00017 -0.00008 0.00009 1.94701 A62 1.95110 0.00000 0.00001 0.00009 0.00010 1.95120 A63 1.95336 0.00000 -0.00006 0.00002 -0.00004 1.95332 A64 1.92693 0.00002 -0.00008 0.00015 0.00006 1.92700 A65 1.91263 -0.00001 0.00007 -0.00011 -0.00003 1.91259 A66 1.89293 0.00000 0.00006 -0.00003 0.00003 1.89296 A67 1.87797 0.00001 0.00000 0.00002 0.00002 1.87799 A68 1.89861 -0.00001 0.00001 -0.00005 -0.00004 1.89857 A69 1.89436 0.00000 0.00005 0.00006 0.00012 1.89448 A70 1.83956 0.00000 -0.00007 0.00002 -0.00005 1.83951 A71 1.94955 0.00001 0.00016 -0.00007 0.00009 1.94965 A72 1.87656 0.00000 0.00005 -0.00004 0.00001 1.87657 A73 1.95531 0.00000 -0.00016 0.00006 -0.00009 1.95521 A74 1.94322 0.00000 -0.00004 -0.00003 -0.00007 1.94315 A75 1.94925 -0.00001 0.00008 -0.00011 -0.00004 1.94922 A76 1.91254 0.00000 -0.00004 0.00005 0.00001 1.91254 A77 1.93035 0.00000 0.00020 -0.00002 0.00018 1.93053 A78 1.88045 0.00000 -0.00011 0.00006 -0.00004 1.88041 A79 1.89513 0.00001 -0.00016 0.00005 -0.00011 1.89501 A80 1.89466 0.00000 0.00002 -0.00002 0.00000 1.89466 D1 -0.29560 0.00000 -0.00057 -0.00023 -0.00080 -0.29640 D2 2.06876 0.00000 -0.00075 0.00006 -0.00069 2.06806 D3 -2.00788 0.00000 0.00013 -0.00010 0.00003 -2.00785 D4 0.29328 0.00001 0.00039 0.00024 0.00063 0.29391 D5 -1.99597 0.00002 0.00103 0.00043 0.00146 -1.99451 D6 2.06418 0.00001 0.00068 0.00048 0.00115 2.06534 D7 1.21030 -0.00001 -0.00416 -0.00321 -0.00737 1.20293 D8 -2.96839 -0.00001 -0.00363 -0.00316 -0.00680 -2.97519 D9 -0.88117 -0.00001 -0.00384 -0.00307 -0.00691 -0.88808 D10 -3.04879 -0.00002 -0.00490 -0.00318 -0.00808 -3.05687 D11 -0.94429 -0.00002 -0.00437 -0.00314 -0.00751 -0.95180 D12 1.14293 -0.00002 -0.00457 -0.00305 -0.00762 1.13530 D13 -0.91743 -0.00002 -0.00497 -0.00318 -0.00815 -0.92558 D14 1.18706 -0.00002 -0.00444 -0.00314 -0.00758 1.17948 D15 -3.00890 -0.00001 -0.00464 -0.00305 -0.00769 -3.01659 D16 1.88250 0.00000 0.00011 0.00027 0.00038 1.88288 D17 -1.40972 0.00000 -0.00101 -0.00057 -0.00158 -1.41130 D18 0.34116 0.00001 0.00060 0.00029 0.00088 0.34204 D19 -2.95106 0.00001 -0.00052 -0.00055 -0.00107 -2.95213 D20 -2.07014 0.00000 0.00038 0.00002 0.00040 -2.06974 D21 0.92083 0.00000 -0.00073 -0.00083 -0.00156 0.91927 D22 0.29326 0.00000 0.00048 0.00022 0.00070 0.29396 D23 -2.00763 0.00000 -0.00075 0.00035 -0.00040 -2.00804 D24 2.08655 0.00001 0.00012 0.00040 0.00052 2.08707 D25 -0.29506 -0.00001 -0.00049 -0.00023 -0.00072 -0.29578 D26 2.05271 0.00002 0.00039 -0.00054 -0.00014 2.05256 D27 -2.03042 0.00003 0.00015 -0.00005 0.00009 -2.03033 D28 2.99784 0.00003 0.00011 0.00031 0.00042 2.99826 D29 -1.16563 0.00001 0.00018 0.00022 0.00040 -1.16523 D30 0.91926 0.00000 -0.00039 -0.00019 -0.00057 0.91869 D31 0.97690 0.00002 -0.00093 0.00061 -0.00033 0.97658 D32 3.09662 0.00001 -0.00087 0.00052 -0.00035 3.09627 D33 -1.10167 -0.00001 -0.00143 0.00011 -0.00132 -1.10299 D34 -1.16961 0.00001 -0.00080 0.00010 -0.00070 -1.17031 D35 0.95010 -0.00001 -0.00073 0.00001 -0.00072 0.94938 D36 3.03500 -0.00002 -0.00129 -0.00040 -0.00170 3.03330 D37 2.46739 0.00001 0.00111 -0.00011 0.00100 2.46839 D38 -0.63276 0.00001 -0.00045 -0.00019 -0.00064 -0.63340 D39 -2.26774 -0.00002 0.00057 -0.00020 0.00037 -2.26737 D40 0.91530 -0.00001 -0.00099 -0.00028 -0.00127 0.91402 D41 0.08221 -0.00001 0.00118 0.00013 0.00131 0.08352 D42 -3.01793 -0.00001 -0.00039 0.00005 -0.00034 -3.01827 D43 -2.63008 0.00000 -0.00070 -0.00092 -0.00162 -2.63170 D44 -0.60740 0.00000 -0.00077 -0.00094 -0.00171 -0.60911 D45 1.49639 0.00000 -0.00077 -0.00088 -0.00165 1.49475 D46 0.65996 0.00001 0.00045 -0.00008 0.00037 0.66033 D47 2.68263 0.00000 0.00039 -0.00011 0.00028 2.68292 D48 -1.49675 0.00001 0.00038 -0.00004 0.00034 -1.49641 D49 -2.36016 0.00000 0.00098 0.00048 0.00146 -2.35870 D50 -0.35406 0.00000 0.00104 0.00047 0.00151 -0.35256 D51 1.75871 0.00000 0.00104 0.00040 0.00144 1.76015 D52 0.64785 0.00000 0.00002 -0.00025 -0.00024 0.64761 D53 2.65395 0.00000 0.00007 -0.00027 -0.00020 2.65375 D54 -1.51647 0.00000 0.00007 -0.00033 -0.00026 -1.51673 D55 0.46841 -0.00001 -0.00209 -0.00123 -0.00332 0.46509 D56 2.48783 0.00000 -0.00213 -0.00125 -0.00338 2.48445 D57 -1.63369 0.00000 -0.00215 -0.00095 -0.00310 -1.63679 D58 -2.71051 -0.00001 -0.00067 -0.00116 -0.00183 -2.71234 D59 -0.69109 -0.00001 -0.00071 -0.00118 -0.00189 -0.69298 D60 1.47058 -0.00001 -0.00073 -0.00088 -0.00161 1.46897 D61 0.41817 0.00000 0.00162 -0.00070 0.00092 0.41908 D62 2.42610 0.00000 0.00170 -0.00065 0.00104 2.42714 D63 -1.69754 0.00000 0.00150 -0.00047 0.00103 -1.69651 D64 -2.68313 0.00000 0.00009 -0.00078 -0.00069 -2.68382 D65 -0.67520 0.00000 0.00017 -0.00073 -0.00056 -0.67576 D66 1.48435 0.00000 -0.00003 -0.00055 -0.00058 1.48377 D67 1.05462 0.00000 0.00044 -0.00027 0.00018 1.05479 D68 -3.14044 0.00000 0.00045 -0.00025 0.00019 -3.14025 D69 -1.06085 0.00000 0.00042 -0.00034 0.00009 -1.06076 D70 -1.06784 0.00000 0.00038 -0.00017 0.00021 -1.06763 D71 1.02028 0.00000 0.00038 -0.00016 0.00023 1.02051 D72 3.09987 0.00000 0.00036 -0.00024 0.00012 3.10000 D73 3.10223 0.00000 0.00037 -0.00018 0.00019 3.10242 D74 -1.09283 0.00000 0.00037 -0.00017 0.00020 -1.09263 D75 0.98677 0.00000 0.00035 -0.00026 0.00009 0.98686 D76 1.05457 -0.00001 0.00019 -0.00092 -0.00073 1.05384 D77 3.13435 0.00000 0.00021 -0.00086 -0.00065 3.13370 D78 -1.06224 0.00000 0.00017 -0.00085 -0.00068 -1.06292 D79 -0.99117 -0.00001 0.00010 -0.00071 -0.00061 -0.99178 D80 1.08860 0.00000 0.00012 -0.00066 -0.00054 1.08807 D81 -3.10799 0.00000 0.00008 -0.00064 -0.00056 -3.10855 D82 -3.10217 0.00000 0.00027 -0.00054 -0.00027 -3.10244 D83 -1.02239 0.00000 0.00029 -0.00048 -0.00020 -1.02259 D84 1.06420 0.00001 0.00025 -0.00047 -0.00022 1.06398 D85 -1.09819 -0.00001 0.00011 -0.00041 -0.00030 -1.09849 D86 1.01221 0.00000 0.00009 -0.00033 -0.00024 1.01197 D87 3.10312 0.00000 0.00010 -0.00037 -0.00027 3.10285 D88 3.13487 0.00001 0.00008 -0.00007 0.00002 3.13489 D89 -1.03791 0.00001 0.00006 0.00001 0.00007 -1.03784 D90 1.05300 0.00001 0.00008 -0.00003 0.00005 1.05304 D91 1.02880 -0.00001 -0.00017 -0.00024 -0.00041 1.02839 D92 3.13921 -0.00001 -0.00019 -0.00016 -0.00035 3.13885 D93 -1.05307 -0.00001 -0.00018 -0.00020 -0.00038 -1.05345 D94 1.09406 0.00000 -0.00025 -0.00006 -0.00030 1.09376 D95 -3.10681 0.00000 -0.00035 -0.00002 -0.00038 -3.10719 D96 -1.01871 0.00000 -0.00023 -0.00003 -0.00026 -1.01897 D97 -1.03557 0.00000 -0.00032 -0.00014 -0.00045 -1.03603 D98 1.04674 -0.00001 -0.00042 -0.00010 -0.00053 1.04621 D99 3.13484 -0.00001 -0.00030 -0.00011 -0.00041 3.13443 D100 -3.13774 0.00000 -0.00025 -0.00010 -0.00035 -3.13809 D101 -1.05543 0.00000 -0.00036 -0.00006 -0.00042 -1.05585 D102 1.03267 0.00000 -0.00024 -0.00007 -0.00031 1.03236 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.014283 0.001800 NO RMS Displacement 0.002451 0.001200 NO Predicted change in Energy=-6.149782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.241673 -2.409021 0.220229 2 12 0 -2.958270 -0.129290 -0.314384 3 17 0 -0.457787 0.033929 -0.365857 4 17 0 -2.634986 -2.290117 0.954935 5 6 0 -4.295780 0.117060 -1.911738 6 1 0 -5.332909 -0.146272 -1.656274 7 1 0 -4.325206 1.143894 -2.305054 8 1 0 -4.032110 -0.520385 -2.766819 9 6 0 0.683167 -3.814851 -1.031875 10 8 0 0.663793 -2.321385 2.094905 11 8 0 -3.375937 1.242869 1.187710 12 6 0 0.044607 -2.613978 3.373093 13 1 0 0.541968 -2.012128 4.141714 14 1 0 -0.987620 -2.271162 3.280271 15 6 0 0.094261 -4.098879 3.700645 16 1 0 1.121793 -4.470499 3.759018 17 1 0 -0.383392 -4.276562 4.669936 18 1 0 -0.442674 -4.679270 2.945323 19 6 0 -4.538429 2.101094 1.045197 20 1 0 -5.231610 1.544750 0.410837 21 1 0 -4.998787 2.224910 2.031317 22 6 0 -4.183742 3.438036 0.412930 23 1 0 -3.763026 3.290383 -0.585286 24 1 0 -5.087823 4.048543 0.317180 25 1 0 -3.463543 3.999211 1.016001 26 6 0 -2.575356 1.466399 2.375052 27 1 0 -1.569900 1.131851 2.109314 28 1 0 -2.528756 2.544193 2.565292 29 6 0 -3.119590 0.703908 3.574430 30 1 0 -4.124259 1.039138 3.850002 31 1 0 -3.158947 -0.367201 3.359345 32 1 0 -2.467338 0.866179 4.439472 33 6 0 2.101034 -2.119748 2.127627 34 1 0 2.533745 -2.814122 2.855831 35 1 0 2.458453 -2.416164 1.137392 36 6 0 2.459450 -0.673708 2.435415 37 1 0 2.107326 -0.372024 3.427056 38 1 0 3.547767 -0.553432 2.416938 39 1 0 2.022514 -0.002175 1.691479 40 1 0 1.770838 -3.675787 -1.120997 41 1 0 0.534664 -4.848672 -0.687799 42 1 0 0.295277 -3.779115 -2.058947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586486 0.000000 3 Cl 2.521549 2.506334 0.000000 4 Cl 2.506368 2.526827 3.447590 0.000000 5 C 5.230885 2.097895 4.138460 4.095186 0.000000 6 H 5.878944 2.727612 5.046233 4.323572 1.100110 7 H 5.972897 2.729886 4.466480 5.027604 1.099977 8 H 5.182356 2.705647 4.341391 4.351478 1.098645 9 C 2.097487 5.230508 4.069209 4.157207 6.404998 10 O 2.083736 4.871272 3.586195 3.490337 6.826168 11 O 4.908760 2.076909 3.520044 3.617344 3.423468 12 C 3.172461 5.365485 4.609073 3.623892 7.363896 13 H 4.018664 5.971059 5.050154 4.508423 8.036263 14 H 3.152665 4.625215 4.346080 2.849800 6.603369 15 C 3.883525 6.418414 5.824199 4.273095 8.279218 16 H 4.316452 7.217036 6.308687 5.170139 9.085883 17 H 4.827803 6.976626 6.629109 4.776702 8.827748 18 H 3.552544 6.136467 5.760068 3.804725 7.838511 19 C 6.283615 3.052863 4.787054 4.786854 3.569136 20 H 6.369310 2.914864 5.067073 4.663121 2.882435 21 H 6.883566 3.899779 5.582788 5.208802 4.526028 22 C 7.054440 3.841430 5.106584 5.958536 4.055307 23 H 6.747739 3.523519 4.645131 5.898027 3.480414 24 H 8.074323 4.731612 6.166109 6.826547 4.588242 25 H 7.216588 4.366892 5.164065 6.343964 4.933089 26 C 5.010810 3.150542 3.748153 4.016429 4.812187 27 H 4.227364 3.064696 2.927234 3.765218 4.962769 28 H 5.938383 3.952788 4.379723 5.096576 5.390468 29 C 5.405867 3.980341 4.802075 4.007590 5.641441 30 H 6.335577 4.479606 5.676877 4.656532 5.837576 31 H 4.746953 3.686890 4.618907 3.123032 5.413983 32 H 5.786409 4.881712 5.274667 4.704499 6.651484 33 C 3.034818 5.960025 4.171732 4.882020 7.889171 34 H 3.848824 6.886277 5.238313 5.532067 8.829720 35 H 2.851652 6.056264 4.094773 5.098264 7.831608 36 C 3.900567 6.099957 4.105867 5.545978 8.071938 37 H 4.466642 6.302187 4.596824 5.681548 8.351149 38 H 4.756953 7.068843 4.912576 6.586347 8.983776 39 H 3.617185 5.371020 3.222705 5.241134 7.274492 40 H 2.730162 5.965964 4.393062 5.063680 7.198251 41 H 2.716452 5.883247 4.992835 4.392205 7.034893 42 H 2.712954 5.191367 4.239454 4.459489 6.023260 6 7 8 9 10 6 H 0.000000 7 H 1.760939 0.000000 8 H 1.750814 1.751844 0.000000 9 C 7.074003 7.161978 6.008109 0.000000 10 O 7.400196 7.500527 6.995103 3.465194 0.000000 11 O 3.721249 3.620815 4.379261 6.854445 5.463179 12 C 7.765423 8.090625 7.661676 4.610162 1.450091 13 H 8.462403 8.672408 8.418748 5.480490 2.073622 14 H 6.911308 7.348329 6.992956 4.875357 2.033415 15 C 8.589172 9.115195 8.465262 4.777471 2.462164 16 H 9.470349 9.897685 9.206121 4.855402 2.756398 17 H 9.032052 9.673145 9.095457 5.819053 3.398544 18 H 8.101677 8.749271 7.925210 4.222895 2.739909 19 C 3.602749 3.490827 4.654028 8.159515 6.908206 20 H 2.672595 2.891075 3.975057 8.111185 7.248369 21 H 4.396870 4.519559 5.611881 8.840048 7.262069 22 C 4.295283 3.559569 5.079655 8.853171 7.713531 23 H 3.927104 2.807323 4.399255 8.393594 7.633615 24 H 4.642312 3.986813 5.612546 9.846686 8.764551 25 H 5.274525 4.463709 5.921127 9.080119 7.625540 26 C 5.143578 5.006933 5.701603 7.079317 4.991780 27 H 5.474805 5.203700 5.706929 6.277996 4.112715 28 H 5.737900 5.376647 6.331123 7.980821 5.838448 29 C 5.742983 6.017925 6.522501 7.489872 5.065113 30 H 5.760652 6.159226 6.798745 8.396743 6.107284 31 H 5.470956 5.977372 6.189973 6.777237 4.475599 32 H 6.811364 7.001244 7.503446 7.859603 5.045942 33 C 8.571816 8.461476 8.008060 3.855668 1.451685 34 H 9.453082 9.452292 8.943482 4.420447 2.078105 35 H 8.582675 8.398956 7.807961 3.132680 2.036325 36 C 8.817084 8.473917 8.320282 5.004404 2.460725 37 H 9.013785 8.748289 8.722315 5.810624 2.767385 38 H 9.778714 9.336050 9.182972 5.544105 3.398040 39 H 8.082727 7.588103 7.536806 4.873090 2.718016 40 H 7.950297 7.860856 6.807312 1.100141 3.660871 41 H 7.581486 7.883191 6.626599 1.099649 3.761290 42 H 6.710900 6.756142 5.463212 1.098459 4.417609 11 12 13 14 15 11 O 0.000000 12 C 5.599222 0.000000 13 H 5.888219 1.095614 0.000000 14 H 4.736167 1.091619 1.774491 0.000000 15 C 6.847729 1.521410 2.179338 2.165117 0.000000 16 H 7.712573 2.180811 2.554651 3.084786 1.094225 17 H 7.179509 2.151551 2.502593 2.513542 1.095102 18 H 6.838491 2.164685 3.084561 2.491614 1.093464 19 C 1.451980 6.975330 7.233080 6.059738 8.182475 20 H 2.034253 7.342237 7.739834 6.387980 8.428422 21 H 2.075986 7.116953 7.287402 6.153374 8.289518 22 C 2.464060 7.954143 8.120373 7.143653 9.269060 23 H 2.735994 8.064013 8.306270 7.319575 9.372783 24 H 3.400026 8.948163 9.113360 8.095075 10.231437 25 H 2.763075 7.848393 7.870857 7.111588 9.243611 26 C 1.449372 4.950734 4.993891 4.160491 6.313191 27 H 2.030628 4.270247 4.298283 3.645639 5.715095 28 H 2.075787 5.820779 5.716162 5.106264 7.231850 29 C 2.460208 4.589232 4.594090 3.671902 5.780271 30 H 2.772957 5.563466 5.582920 4.595779 6.649620 31 H 2.712086 3.912922 4.124883 2.888941 4.962386 32 H 3.397264 4.422502 4.174833 3.657352 5.635553 33 C 6.495217 2.454453 2.549278 3.300196 3.227767 34 H 7.359765 2.550181 2.502772 3.588170 2.883642 35 H 6.887028 3.296079 3.586378 4.060587 3.871847 36 C 6.267518 3.236564 2.894747 3.892033 4.350485 37 H 6.139115 3.046979 2.377188 3.634138 4.244612 38 H 7.257781 4.175190 3.759984 4.926020 5.113199 39 H 5.563020 3.682588 3.497940 4.090656 4.953573 40 H 7.484156 4.929924 5.654556 5.380819 5.122318 41 H 7.477781 4.660993 5.600914 4.970562 4.473767 42 H 7.017045 5.561244 6.452232 5.694471 5.771963 16 17 18 19 20 16 H 0.000000 17 H 1.770018 0.000000 18 H 1.775736 1.771999 0.000000 19 C 9.087836 8.430751 8.146105 0.000000 20 H 9.367992 8.690962 8.252027 1.091985 0.000000 21 H 9.234444 8.398412 8.322336 1.095305 1.772788 22 C 10.094055 9.595822 9.289740 1.520848 2.163923 23 H 10.147202 9.813151 9.327663 2.161974 2.489224 24 H 11.089619 10.506452 10.230311 2.150441 2.509666 25 H 10.014262 9.556516 9.389567 2.181531 3.084909 26 C 7.129589 6.561464 6.530145 2.454589 3.304537 27 H 6.430635 6.100453 5.978183 3.299082 4.057515 28 H 7.997337 7.453510 7.528252 2.558478 3.598052 29 C 6.693123 5.787227 6.044854 3.219045 3.895634 30 H 7.608249 6.551569 6.860956 3.027577 3.648250 31 H 5.943192 4.970358 5.113071 3.653865 4.079851 32 H 6.467226 5.553714 6.089643 4.163596 4.932703 33 C 3.024298 4.157830 3.700030 7.941639 8.375177 34 H 2.356468 3.733550 3.513666 8.800760 9.234636 35 H 3.588854 4.900615 4.099609 8.328893 8.680656 36 C 4.237555 5.104448 4.972610 7.655229 8.256687 37 H 4.228354 4.795190 5.028611 7.480349 8.162817 38 H 4.798953 5.864445 5.764143 8.620600 9.246852 39 H 5.005191 5.738465 5.433644 6.920072 7.526974 40 H 4.986719 6.207780 4.737253 8.824488 8.867626 41 H 4.501324 5.465845 3.766094 8.777174 8.679445 42 H 5.916913 6.781292 5.137857 8.220540 8.061629 21 22 23 24 25 21 H 0.000000 22 C 2.180631 0.000000 23 H 3.083658 1.093269 0.000000 24 H 2.504362 1.095102 1.773228 0.000000 25 H 2.556557 1.094211 1.776583 1.768917 0.000000 26 C 2.562520 3.213127 3.674381 4.149071 3.008493 27 H 3.599740 3.876646 4.090223 4.908626 3.605963 28 H 2.547180 2.858426 3.465020 3.723694 2.321897 29 C 2.868105 4.313115 4.940354 5.066576 4.186034 30 H 2.340613 4.191863 4.987020 4.739810 4.150920 31 H 3.444954 4.920508 5.413219 5.698607 4.964836 32 H 3.748812 5.076764 5.727456 5.829894 4.746416 33 C 8.324229 8.563152 8.427135 9.643920 8.345172 34 H 9.100038 9.496414 9.421018 10.565472 9.261422 35 H 8.828878 8.883426 8.616211 9.970529 8.731655 36 C 8.011902 8.070247 7.972318 9.151388 7.676767 37 H 7.693439 7.948526 7.998321 8.999050 7.480339 38 H 8.995081 8.928835 8.788398 10.008025 8.476300 39 H 7.373878 7.210226 7.035415 8.297825 6.823796 40 H 9.517516 9.403001 8.912808 10.429518 9.532633 41 H 9.383402 9.599193 9.204611 10.572737 9.857669 42 H 8.989198 8.846415 8.283677 9.792649 9.169863 26 27 28 29 30 26 C 0.000000 27 H 1.092466 0.000000 28 H 1.095446 1.766927 0.000000 29 C 1.521870 2.175141 2.180387 0.000000 30 H 2.181085 3.092465 2.541908 1.094386 0.000000 31 H 2.161366 2.516904 3.082836 1.093200 1.774926 32 H 2.152617 2.511098 2.516356 1.095473 1.767138 33 C 5.898330 4.903977 6.586263 6.109107 7.190231 34 H 6.682583 5.741767 7.377321 6.697247 7.756611 35 H 6.476521 5.455334 7.177485 6.840216 7.913878 36 C 5.471103 4.427420 5.937504 5.858401 6.948390 37 H 5.139458 4.185699 5.544386 5.338539 6.403352 38 H 6.447799 5.396789 6.822128 6.882902 7.965547 39 H 4.874874 3.790256 5.287873 5.521349 6.597453 40 H 7.586424 6.686465 8.412097 8.071248 9.038447 41 H 7.676810 6.929624 8.638379 7.896285 8.772885 42 H 7.444213 6.706033 8.327243 7.968297 8.812693 31 32 33 34 35 31 H 0.000000 32 H 1.779389 0.000000 33 C 5.679433 5.927091 0.000000 34 H 6.216727 6.408070 1.095296 0.000000 35 H 6.378911 6.777973 1.093698 1.765523 0.000000 36 C 5.702103 5.537213 1.521259 2.182576 2.172790 37 H 5.266711 4.846203 2.177865 2.544007 3.089394 38 H 6.775163 6.502878 2.151764 2.516265 2.508708 39 H 5.455508 5.335192 2.163448 3.086117 2.514835 40 H 7.437942 8.337289 3.617159 4.140006 2.675777 41 H 7.078540 8.243813 4.222223 4.548959 3.598525 42 H 7.275350 8.452233 4.851975 5.486073 4.093110 36 37 38 39 40 36 C 0.000000 37 H 1.094694 0.000000 38 H 1.095100 1.768649 0.000000 39 H 1.093303 1.776572 1.776674 0.000000 40 H 4.704756 5.631417 5.042178 4.633442 0.000000 41 H 5.557841 6.280579 6.096497 5.600285 1.758251 42 H 5.875925 6.707311 6.404473 5.595920 1.751487 41 42 41 H 0.000000 42 H 1.755365 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.744387 -1.305886 0.007552 2 12 0 -1.832593 -1.140353 0.209286 3 17 0 -0.142059 -0.984681 -1.634506 4 17 0 0.088802 -0.717592 1.794961 5 6 0 -3.296628 -2.616524 0.489791 6 1 0 -3.820071 -2.533524 1.453824 7 1 0 -4.075900 -2.614807 -0.286535 8 1 0 -2.865523 -3.626941 0.474731 9 6 0 3.076192 -2.924312 -0.072727 10 8 0 2.734217 0.523722 -0.113801 11 8 0 -2.723040 0.728108 0.037498 12 6 0 2.746488 1.572711 0.887317 13 1 0 2.871186 2.533890 0.376480 14 1 0 1.754834 1.549900 1.343094 15 6 0 3.828020 1.346026 1.933066 16 1 0 4.828017 1.326117 1.489288 17 1 0 3.802381 2.156950 2.668589 18 1 0 3.663361 0.402663 2.460909 19 6 0 -4.158452 0.837028 0.227172 20 1 0 -4.426625 0.005906 0.882726 21 1 0 -4.366437 1.773163 0.756404 22 6 0 -4.913957 0.750134 -1.089886 23 1 0 -4.721495 -0.208142 -1.579685 24 1 0 -5.989664 0.828388 -0.900208 25 1 0 -4.635971 1.555426 -1.776564 26 6 0 -2.042411 1.960550 -0.306751 27 1 0 -1.150639 1.650911 -0.856613 28 1 0 -2.678032 2.528396 -0.994892 29 6 0 -1.683244 2.771333 0.930067 30 1 0 -2.572836 3.090419 1.481872 31 1 0 -1.051984 2.183178 1.601387 32 1 0 -1.137085 3.673018 0.632182 33 6 0 3.648014 0.710033 -1.226300 34 1 0 4.570370 1.163194 -0.847380 35 1 0 3.894243 -0.298032 -1.571771 36 6 0 3.020258 1.537966 -2.337460 37 1 0 2.774687 2.549544 -1.998697 38 1 0 3.724477 1.627101 -3.171352 39 1 0 2.106581 1.061688 -2.703063 40 1 0 3.752789 -2.894230 -0.939688 41 1 0 3.721048 -2.984701 0.815947 42 1 0 2.557047 -3.890276 -0.136071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4487952 0.2000661 0.1817330 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.3899945492 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8473 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.47D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000012 0.000035 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003908491 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8473 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000063023 -0.000031496 0.000035528 2 12 -0.000065609 0.000020399 0.000074295 3 17 0.000092512 0.000041565 0.000000066 4 17 0.000019028 0.000025630 -0.000063710 5 6 -0.000026725 -0.000077541 -0.000020253 6 1 0.000000508 0.000016824 0.000008828 7 1 0.000024903 0.000015417 0.000015002 8 1 -0.000018460 0.000011604 0.000002971 9 6 -0.000023296 0.000019065 -0.000010288 10 8 0.000097767 0.000025895 0.000019218 11 8 -0.000044071 -0.000006231 -0.000087791 12 6 0.000019958 -0.000009758 -0.000021565 13 1 0.000002970 0.000004970 0.000004382 14 1 -0.000009745 -0.000001933 -0.000000451 15 6 0.000001334 0.000006639 0.000000953 16 1 -0.000000265 -0.000004713 0.000001076 17 1 0.000001571 0.000007059 0.000003040 18 1 0.000002140 -0.000002930 -0.000001031 19 6 0.000032498 -0.000028748 0.000015086 20 1 -0.000005444 0.000000437 0.000003872 21 1 0.000003155 0.000001445 -0.000008280 22 6 -0.000010001 0.000016702 -0.000000789 23 1 0.000001199 -0.000006124 0.000000805 24 1 0.000006737 0.000000370 -0.000002111 25 1 0.000008473 0.000000758 0.000001936 26 6 0.000023622 -0.000033483 0.000031313 27 1 -0.000012044 0.000004342 -0.000003038 28 1 -0.000003881 0.000009041 0.000000902 29 6 0.000002591 0.000017986 -0.000012596 30 1 0.000001408 0.000000907 0.000006576 31 1 0.000004071 -0.000002700 0.000003649 32 1 0.000003507 0.000000241 0.000000353 33 6 -0.000073285 -0.000019006 0.000001111 34 1 -0.000002865 -0.000005757 -0.000002933 35 1 0.000007182 -0.000011799 0.000000133 36 6 -0.000018504 0.000023883 0.000035922 37 1 0.000005768 -0.000008843 -0.000008014 38 1 0.000004911 -0.000001111 -0.000005606 39 1 -0.000001084 -0.000005360 -0.000022350 40 1 0.000001954 0.000016437 -0.000013082 41 1 0.000020013 -0.000007949 0.000011110 42 1 -0.000011478 -0.000022133 0.000005760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097767 RMS 0.000025256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083010 RMS 0.000014208 Search for a local minimum. Step number 37 out of a maximum of 50 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 31 32 33 34 35 36 37 DE= -1.01D-06 DEPred=-6.15D-07 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 2.5227D+00 7.4409D-02 Trust test= 1.64D+00 RLast= 2.48D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00150 0.00244 0.00245 0.00271 Eigenvalues --- 0.00292 0.00348 0.00429 0.00789 0.00875 Eigenvalues --- 0.01164 0.01396 0.01419 0.01671 0.01786 Eigenvalues --- 0.02152 0.03605 0.04371 0.04431 0.04554 Eigenvalues --- 0.04767 0.04988 0.05165 0.05324 0.05360 Eigenvalues --- 0.05361 0.05381 0.05393 0.05406 0.05442 Eigenvalues --- 0.05482 0.05519 0.05535 0.05597 0.05611 Eigenvalues --- 0.05645 0.05668 0.05748 0.05980 0.08849 Eigenvalues --- 0.09343 0.09685 0.09763 0.09848 0.10886 Eigenvalues --- 0.11086 0.11124 0.11284 0.11869 0.12297 Eigenvalues --- 0.12857 0.12983 0.13029 0.13225 0.13727 Eigenvalues --- 0.13990 0.14115 0.14730 0.15092 0.15491 Eigenvalues --- 0.15734 0.15916 0.15947 0.15992 0.16003 Eigenvalues --- 0.16004 0.16019 0.16037 0.16049 0.16095 Eigenvalues --- 0.16114 0.16141 0.16278 0.16528 0.16605 Eigenvalues --- 0.16856 0.17250 0.19380 0.22748 0.23043 Eigenvalues --- 0.23672 0.24087 0.24858 0.27015 0.28529 Eigenvalues --- 0.28550 0.28846 0.29616 0.30712 0.35926 Eigenvalues --- 0.36938 0.37122 0.37184 0.37208 0.37223 Eigenvalues --- 0.37228 0.37230 0.37231 0.37231 0.37232 Eigenvalues --- 0.37233 0.37235 0.37239 0.37245 0.37249 Eigenvalues --- 0.37270 0.37287 0.37299 0.37313 0.37350 Eigenvalues --- 0.37367 0.37388 0.37521 0.37706 0.38371 Eigenvalues --- 0.39068 0.41542 0.42858 0.53888 0.55535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.37434061D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79772 -0.74492 -0.19174 0.08440 0.05454 Iteration 1 RMS(Cart)= 0.00264372 RMS(Int)= 0.00001082 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76504 0.00002 0.00007 0.00005 0.00013 4.76516 R2 4.73635 -0.00003 -0.00057 -0.00001 -0.00059 4.73576 R3 3.96368 -0.00001 0.00002 -0.00003 -0.00001 3.96366 R4 3.93769 0.00002 0.00029 0.00007 0.00036 3.93805 R5 4.73628 0.00008 -0.00099 0.00023 -0.00076 4.73553 R6 4.77501 -0.00003 0.00063 0.00011 0.00074 4.77575 R7 3.96445 0.00000 -0.00001 0.00003 0.00001 3.96446 R8 3.92479 -0.00006 0.00060 -0.00020 0.00040 3.92519 R9 2.07891 0.00000 -0.00006 -0.00002 -0.00008 2.07883 R10 2.07866 0.00001 0.00007 0.00003 0.00010 2.07875 R11 2.07614 -0.00001 0.00000 -0.00002 -0.00002 2.07612 R12 2.07896 0.00001 -0.00002 0.00000 -0.00002 2.07895 R13 2.07804 0.00001 -0.00002 0.00002 0.00000 2.07803 R14 2.07579 0.00000 0.00002 0.00000 0.00002 2.07581 R15 2.74028 -0.00002 0.00000 -0.00003 -0.00003 2.74025 R16 2.74329 -0.00008 0.00006 -0.00010 -0.00003 2.74325 R17 2.74385 -0.00004 -0.00030 0.00000 -0.00030 2.74354 R18 2.73892 0.00003 0.00035 -0.00001 0.00033 2.73925 R19 2.07041 0.00001 0.00001 0.00001 0.00002 2.07043 R20 2.06286 0.00001 -0.00002 0.00001 0.00000 2.06286 R21 2.87505 0.00000 -0.00002 0.00000 -0.00002 2.87502 R22 2.06779 0.00000 0.00000 0.00000 0.00000 2.06778 R23 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 R24 2.06635 0.00000 0.00001 0.00000 0.00001 2.06636 R25 2.06355 0.00000 0.00003 0.00000 0.00003 2.06358 R26 2.06983 -0.00001 0.00007 -0.00001 0.00006 2.06988 R27 2.87399 0.00001 0.00006 0.00003 0.00010 2.87408 R28 2.06598 0.00000 0.00001 0.00000 0.00002 2.06600 R29 2.06944 -0.00001 0.00000 -0.00001 -0.00001 2.06943 R30 2.06776 0.00001 0.00001 0.00001 0.00002 2.06778 R31 2.06446 -0.00001 -0.00007 0.00001 -0.00006 2.06440 R32 2.07009 0.00001 -0.00005 0.00000 -0.00005 2.07004 R33 2.87592 -0.00001 -0.00005 -0.00001 -0.00005 2.87587 R34 2.06809 0.00000 0.00000 0.00001 0.00000 2.06809 R35 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R36 2.07014 0.00000 0.00000 0.00001 0.00001 2.07015 R37 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R38 2.06679 0.00000 0.00001 0.00001 0.00003 2.06682 R39 2.87476 0.00001 -0.00002 0.00003 0.00001 2.87477 R40 2.06867 -0.00001 0.00001 -0.00001 0.00000 2.06867 R41 2.06944 0.00000 0.00001 0.00000 0.00001 2.06945 R42 2.06604 0.00001 0.00000 0.00001 0.00001 2.06605 A1 1.51109 0.00001 -0.00037 0.00009 -0.00028 1.51082 A2 2.15124 -0.00001 -0.00039 -0.00030 -0.00068 2.15055 A3 1.77788 0.00000 0.00045 -0.00001 0.00044 1.77832 A4 2.24955 -0.00001 0.00032 0.00019 0.00050 2.25006 A5 1.72057 0.00002 -0.00039 0.00004 -0.00035 1.72023 A6 1.95374 0.00000 0.00033 0.00001 0.00034 1.95408 A7 1.50912 0.00000 -0.00040 0.00003 -0.00036 1.50876 A8 2.23037 0.00002 0.00053 0.00003 0.00056 2.23093 A9 1.74412 -0.00001 -0.00076 -0.00010 -0.00086 1.74326 A10 2.17059 -0.00002 0.00067 -0.00003 0.00064 2.17123 A11 1.80020 0.00002 0.00001 0.00024 0.00025 1.80045 A12 1.92291 0.00000 -0.00030 -0.00011 -0.00041 1.92250 A13 1.58844 -0.00002 0.00031 0.00003 0.00034 1.58877 A14 1.58628 0.00002 0.00010 0.00007 0.00017 1.58645 A15 1.97809 0.00000 0.00096 0.00010 0.00107 1.97916 A16 1.98114 -0.00005 -0.00113 -0.00036 -0.00148 1.97966 A17 1.95138 0.00004 0.00018 0.00017 0.00035 1.95173 A18 1.85591 0.00002 -0.00006 0.00003 -0.00004 1.85587 A19 1.84222 0.00000 0.00012 0.00006 0.00019 1.84241 A20 1.84393 0.00001 -0.00007 0.00001 -0.00006 1.84387 A21 1.98184 -0.00001 0.00000 -0.00008 -0.00009 1.98175 A22 1.96470 0.00001 0.00032 0.00018 0.00050 1.96520 A23 1.96130 0.00001 -0.00042 -0.00005 -0.00047 1.96083 A24 1.85220 0.00000 0.00012 0.00001 0.00013 1.85233 A25 1.84342 0.00000 -0.00002 -0.00003 -0.00004 1.84338 A26 1.84986 -0.00001 0.00001 -0.00003 -0.00003 1.84984 A27 2.21303 -0.00001 0.00016 0.00009 0.00025 2.21328 A28 2.04467 0.00004 -0.00039 -0.00012 -0.00050 2.04417 A29 2.01629 -0.00003 0.00008 -0.00002 0.00006 2.01635 A30 2.07205 0.00003 0.00017 0.00002 0.00020 2.07225 A31 2.19358 -0.00003 0.00003 0.00003 0.00006 2.19364 A32 2.01693 0.00000 -0.00019 -0.00002 -0.00021 2.01673 A33 1.88988 0.00000 -0.00006 0.00003 -0.00003 1.88985 A34 1.83946 0.00000 -0.00004 -0.00002 -0.00005 1.83941 A35 1.95279 0.00001 0.00005 0.00006 0.00012 1.95291 A36 1.89273 0.00000 -0.00003 0.00000 -0.00003 1.89269 A37 1.95012 0.00000 0.00003 -0.00001 0.00002 1.95013 A38 1.93443 0.00000 0.00004 -0.00007 -0.00003 1.93441 A39 1.95369 0.00001 0.00008 0.00002 0.00010 1.95378 A40 1.91207 -0.00001 -0.00003 -0.00005 -0.00008 1.91199 A41 1.93189 0.00000 -0.00004 0.00004 0.00000 1.93189 A42 1.88311 0.00000 -0.00002 -0.00001 -0.00003 1.88309 A43 1.89410 -0.00001 0.00003 0.00000 0.00002 1.89412 A44 1.88715 0.00000 -0.00003 0.00001 -0.00002 1.88713 A45 1.83808 0.00001 -0.00004 0.00011 0.00007 1.83815 A46 1.89120 0.00001 0.00020 -0.00007 0.00013 1.89134 A47 1.95377 -0.00002 0.00019 -0.00007 0.00012 1.95389 A48 1.88999 0.00000 -0.00012 0.00001 -0.00011 1.88988 A49 1.93308 0.00001 -0.00017 0.00003 -0.00014 1.93293 A50 1.95297 0.00000 -0.00006 -0.00001 -0.00007 1.95290 A51 1.92902 -0.00001 0.00005 -0.00007 -0.00002 1.92900 A52 1.91122 0.00001 0.00002 0.00003 0.00004 1.91126 A53 1.95542 0.00000 0.00006 0.00002 0.00008 1.95550 A54 1.88931 0.00000 0.00003 0.00000 0.00003 1.88934 A55 1.89569 0.00000 -0.00012 0.00001 -0.00011 1.89557 A56 1.88143 0.00000 -0.00005 0.00002 -0.00002 1.88140 A57 1.83576 -0.00001 -0.00017 0.00005 -0.00012 1.83564 A58 1.89389 -0.00001 -0.00008 -0.00007 -0.00015 1.89375 A59 1.95068 0.00003 -0.00020 0.00010 -0.00010 1.95059 A60 1.88009 0.00000 0.00022 -0.00004 0.00017 1.88027 A61 1.94701 0.00000 0.00014 0.00003 0.00017 1.94718 A62 1.95120 -0.00001 0.00009 -0.00007 0.00002 1.95122 A63 1.95332 0.00001 -0.00003 0.00005 0.00002 1.95334 A64 1.92700 0.00000 0.00005 0.00000 0.00005 1.92705 A65 1.91259 0.00000 -0.00001 -0.00004 -0.00005 1.91254 A66 1.89296 0.00000 0.00002 0.00001 0.00004 1.89300 A67 1.87799 0.00000 0.00001 -0.00001 0.00000 1.87799 A68 1.89857 0.00000 -0.00004 -0.00002 -0.00006 1.89851 A69 1.89448 0.00000 0.00009 0.00001 0.00010 1.89458 A70 1.83951 0.00001 -0.00002 0.00007 0.00005 1.83956 A71 1.94965 -0.00003 0.00008 -0.00005 0.00003 1.94967 A72 1.87657 -0.00001 0.00001 -0.00005 -0.00004 1.87653 A73 1.95521 0.00001 -0.00010 0.00000 -0.00009 1.95512 A74 1.94315 0.00001 -0.00005 0.00001 -0.00004 1.94311 A75 1.94922 0.00000 -0.00004 0.00004 0.00000 1.94922 A76 1.91254 0.00000 0.00000 0.00000 0.00000 1.91255 A77 1.93053 -0.00002 0.00016 -0.00010 0.00006 1.93059 A78 1.88041 0.00000 -0.00004 0.00003 -0.00002 1.88039 A79 1.89501 0.00001 -0.00009 0.00006 -0.00003 1.89498 A80 1.89466 0.00000 0.00000 -0.00003 -0.00002 1.89463 D1 -0.29640 0.00001 -0.00065 0.00037 -0.00028 -0.29667 D2 2.06806 0.00000 -0.00078 0.00053 -0.00024 2.06782 D3 -2.00785 -0.00001 -0.00016 0.00031 0.00015 -2.00770 D4 0.29391 0.00000 0.00054 -0.00036 0.00018 0.29409 D5 -1.99451 0.00001 0.00127 -0.00015 0.00112 -1.99339 D6 2.06534 0.00000 0.00095 -0.00036 0.00059 2.06593 D7 1.20293 -0.00001 -0.00561 -0.00415 -0.00976 1.19316 D8 -2.97519 -0.00002 -0.00521 -0.00407 -0.00928 -2.98447 D9 -0.88808 -0.00001 -0.00528 -0.00402 -0.00930 -0.89738 D10 -3.05687 -0.00002 -0.00635 -0.00414 -0.01050 -3.06737 D11 -0.95180 -0.00002 -0.00595 -0.00406 -0.01001 -0.96182 D12 1.13530 -0.00002 -0.00602 -0.00401 -0.01003 1.12527 D13 -0.92558 0.00000 -0.00627 -0.00388 -0.01016 -0.93574 D14 1.17948 -0.00001 -0.00588 -0.00380 -0.00967 1.16981 D15 -3.01659 0.00000 -0.00594 -0.00375 -0.00969 -3.02628 D16 1.88288 0.00001 0.00021 0.00009 0.00030 1.88318 D17 -1.41130 0.00001 -0.00097 -0.00033 -0.00131 -1.41261 D18 0.34204 0.00000 0.00060 -0.00001 0.00059 0.34263 D19 -2.95213 0.00000 -0.00058 -0.00044 -0.00102 -2.95315 D20 -2.06974 0.00000 0.00028 -0.00029 -0.00001 -2.06975 D21 0.91927 0.00000 -0.00090 -0.00072 -0.00162 0.91765 D22 0.29396 -0.00001 0.00057 -0.00038 0.00019 0.29415 D23 -2.00804 0.00000 -0.00031 -0.00038 -0.00069 -2.00873 D24 2.08707 0.00001 0.00053 -0.00013 0.00041 2.08748 D25 -0.29578 0.00001 -0.00061 0.00038 -0.00024 -0.29602 D26 2.05256 0.00002 0.00014 0.00043 0.00057 2.05313 D27 -2.03033 0.00002 0.00025 0.00048 0.00073 -2.02959 D28 2.99826 0.00002 0.00030 0.00016 0.00046 2.99872 D29 -1.16523 0.00000 0.00009 0.00000 0.00009 -1.16514 D30 0.91869 0.00000 -0.00066 -0.00012 -0.00078 0.91791 D31 0.97658 0.00002 -0.00043 0.00011 -0.00033 0.97625 D32 3.09627 0.00000 -0.00064 -0.00005 -0.00069 3.09558 D33 -1.10299 0.00000 -0.00139 -0.00017 -0.00156 -1.10456 D34 -1.17031 0.00001 -0.00073 -0.00010 -0.00083 -1.17114 D35 0.94938 0.00000 -0.00094 -0.00026 -0.00120 0.94818 D36 3.03330 -0.00001 -0.00169 -0.00038 -0.00207 3.03124 D37 2.46839 0.00000 0.00095 0.00025 0.00120 2.46959 D38 -0.63340 0.00000 0.00019 -0.00078 -0.00058 -0.63398 D39 -2.26737 0.00000 0.00037 0.00030 0.00067 -2.26670 D40 0.91402 0.00000 -0.00039 -0.00072 -0.00111 0.91291 D41 0.08352 -0.00002 0.00102 0.00036 0.00138 0.08490 D42 -3.01827 -0.00001 0.00027 -0.00066 -0.00040 -3.01867 D43 -2.63170 0.00000 -0.00084 -0.00012 -0.00097 -2.63267 D44 -0.60911 0.00001 -0.00093 -0.00011 -0.00104 -0.61016 D45 1.49475 0.00000 -0.00087 -0.00017 -0.00105 1.49370 D46 0.66033 0.00000 0.00035 0.00031 0.00066 0.66099 D47 2.68292 0.00000 0.00027 0.00032 0.00059 2.68350 D48 -1.49641 0.00000 0.00033 0.00026 0.00058 -1.49583 D49 -2.35870 0.00000 0.00077 0.00034 0.00111 -2.35759 D50 -0.35256 0.00000 0.00081 0.00033 0.00113 -0.35142 D51 1.76015 0.00000 0.00078 0.00036 0.00114 1.76128 D52 0.64761 0.00000 -0.00026 -0.00003 -0.00029 0.64732 D53 2.65375 -0.00001 -0.00022 -0.00004 -0.00027 2.65348 D54 -1.51673 0.00000 -0.00025 -0.00001 -0.00027 -1.51699 D55 0.46509 0.00000 -0.00207 -0.00071 -0.00277 0.46231 D56 2.48445 0.00001 -0.00213 -0.00067 -0.00281 2.48164 D57 -1.63679 0.00000 -0.00194 -0.00077 -0.00272 -1.63951 D58 -2.71234 0.00000 -0.00138 0.00021 -0.00117 -2.71351 D59 -0.69298 0.00000 -0.00145 0.00025 -0.00120 -0.69418 D60 1.46897 0.00000 -0.00126 0.00015 -0.00111 1.46786 D61 0.41908 0.00000 0.00050 0.00115 0.00166 0.42074 D62 2.42714 0.00000 0.00063 0.00110 0.00173 2.42887 D63 -1.69651 0.00000 0.00056 0.00103 0.00158 -1.69493 D64 -2.68382 0.00001 -0.00024 0.00016 -0.00008 -2.68390 D65 -0.67576 0.00000 -0.00011 0.00011 -0.00001 -0.67577 D66 1.48377 0.00000 -0.00019 0.00003 -0.00016 1.48361 D67 1.05479 0.00000 0.00023 0.00012 0.00035 1.05514 D68 -3.14025 0.00000 0.00024 0.00008 0.00032 -3.13993 D69 -1.06076 0.00000 0.00016 0.00009 0.00025 -1.06051 D70 -1.06763 0.00000 0.00025 0.00004 0.00029 -1.06734 D71 1.02051 0.00000 0.00026 0.00000 0.00026 1.02078 D72 3.10000 0.00000 0.00019 0.00001 0.00019 3.10019 D73 3.10242 0.00000 0.00024 0.00009 0.00034 3.10276 D74 -1.09263 0.00000 0.00025 0.00006 0.00032 -1.09231 D75 0.98686 0.00000 0.00018 0.00006 0.00024 0.98710 D76 1.05384 0.00000 -0.00042 0.00030 -0.00012 1.05372 D77 3.13370 0.00000 -0.00034 0.00027 -0.00007 3.13362 D78 -1.06292 0.00001 -0.00035 0.00032 -0.00002 -1.06294 D79 -0.99178 0.00000 -0.00038 0.00018 -0.00020 -0.99198 D80 1.08807 0.00000 -0.00030 0.00015 -0.00014 1.08792 D81 -3.10855 0.00000 -0.00031 0.00021 -0.00010 -3.10865 D82 -3.10244 0.00000 -0.00006 0.00015 0.00009 -3.10235 D83 -1.02259 0.00000 0.00002 0.00012 0.00014 -1.02245 D84 1.06398 0.00000 0.00001 0.00018 0.00019 1.06417 D85 -1.09849 0.00000 -0.00038 0.00043 0.00006 -1.09843 D86 1.01197 0.00000 -0.00034 0.00048 0.00015 1.01212 D87 3.10285 0.00000 -0.00036 0.00044 0.00008 3.10293 D88 3.13489 0.00000 -0.00012 0.00028 0.00016 3.13505 D89 -1.03784 0.00000 -0.00008 0.00033 0.00025 -1.03759 D90 1.05304 0.00000 -0.00011 0.00029 0.00018 1.05322 D91 1.02839 0.00000 -0.00056 0.00036 -0.00019 1.02820 D92 3.13885 0.00000 -0.00051 0.00041 -0.00010 3.13875 D93 -1.05345 0.00000 -0.00054 0.00037 -0.00017 -1.05362 D94 1.09376 0.00000 -0.00038 -0.00004 -0.00042 1.09334 D95 -3.10719 0.00000 -0.00046 0.00002 -0.00044 -3.10763 D96 -1.01897 -0.00001 -0.00036 -0.00007 -0.00043 -1.01940 D97 -1.03603 0.00000 -0.00048 -0.00002 -0.00051 -1.03653 D98 1.04621 0.00001 -0.00056 0.00004 -0.00053 1.04568 D99 3.13443 0.00000 -0.00046 -0.00006 -0.00051 3.13391 D100 -3.13809 0.00000 -0.00039 0.00003 -0.00037 -3.13845 D101 -1.05585 0.00000 -0.00047 0.00009 -0.00038 -1.05623 D102 1.03236 0.00000 -0.00037 -0.00001 -0.00037 1.03199 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.018857 0.001800 NO RMS Displacement 0.002644 0.001200 NO Predicted change in Energy=-5.713730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.241566 -2.409088 0.220821 2 12 0 -2.959025 -0.130130 -0.315098 3 17 0 -0.458969 0.033598 -0.366174 4 17 0 -2.634538 -2.290411 0.955620 5 6 0 -4.297283 0.116270 -1.911828 6 1 0 -5.334598 -0.146751 -1.656982 7 1 0 -4.326020 1.143691 -2.303803 8 1 0 -4.033609 -0.520112 -2.767686 9 6 0 0.684060 -3.813901 -1.031831 10 8 0 0.663472 -2.321178 2.095903 11 8 0 -3.375613 1.243547 1.186202 12 6 0 0.044488 -2.614336 3.374042 13 1 0 0.542118 -2.012954 4.142869 14 1 0 -0.987666 -2.271209 3.281572 15 6 0 0.093774 -4.099387 3.700908 16 1 0 1.121179 -4.471351 3.759280 17 1 0 -0.384055 -4.277330 4.670065 18 1 0 -0.443261 -4.679304 2.945284 19 6 0 -4.538524 2.101059 1.044461 20 1 0 -5.231200 1.545099 0.409186 21 1 0 -4.999388 2.223363 2.030566 22 6 0 -4.184751 3.439114 0.413917 23 1 0 -3.763592 3.293013 -0.584349 24 1 0 -5.089275 4.049026 0.318655 25 1 0 -3.465134 4.000185 1.017799 26 6 0 -2.574777 1.467378 2.373531 27 1 0 -1.569254 1.133469 2.107371 28 1 0 -2.528944 2.545159 2.563863 29 6 0 -3.118408 0.704382 3.572825 30 1 0 -4.123235 1.038980 3.848604 31 1 0 -3.157117 -0.366730 3.357643 32 1 0 -2.466110 0.866926 4.437788 33 6 0 2.100857 -2.120635 2.128234 34 1 0 2.533398 -2.815664 2.855914 35 1 0 2.457767 -2.416781 1.137720 36 6 0 2.460504 -0.675034 2.436671 37 1 0 2.108594 -0.373474 3.428426 38 1 0 3.548930 -0.555687 2.418316 39 1 0 2.024216 -0.002745 1.693030 40 1 0 1.770139 -3.667943 -1.128869 41 1 0 0.544643 -4.847476 -0.683247 42 1 0 0.288978 -3.784247 -2.056363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586843 0.000000 3 Cl 2.521615 2.505933 0.000000 4 Cl 2.506058 2.527219 3.446921 0.000000 5 C 5.232061 2.097902 4.138664 4.096230 0.000000 6 H 5.880755 2.728419 5.046827 4.325655 1.100067 7 H 5.973167 2.728780 4.465512 5.027724 1.100029 8 H 5.184495 2.705920 4.341878 4.353662 1.098635 9 C 2.097480 5.230291 4.068521 4.157412 6.405812 10 O 2.083927 4.871971 3.587014 3.489707 6.827309 11 O 4.908762 2.077122 3.518616 3.618179 3.423160 12 C 3.172816 5.366762 4.610233 3.623654 7.365298 13 H 4.019147 5.972981 5.051933 4.508512 8.038207 14 H 3.153390 4.626718 4.347150 2.850019 6.604925 15 C 3.883371 6.418948 5.824796 4.272316 8.279853 16 H 4.316330 7.217675 6.309581 5.169373 9.086665 17 H 4.827671 6.977219 6.629738 4.775941 8.828273 18 H 3.552078 6.136297 5.759987 3.803585 7.838530 19 C 6.283602 3.053101 4.786132 4.787282 3.568925 20 H 6.369263 2.914405 5.065570 4.663945 2.881121 21 H 6.882706 3.899250 5.581652 5.207897 4.524960 22 C 7.056023 3.843614 5.107596 5.960207 4.057468 23 H 6.750327 3.526717 4.646711 5.900924 3.484067 24 H 8.075709 4.733387 6.167040 6.827878 4.590084 25 H 7.218403 4.369469 5.165871 6.345499 4.935583 26 C 5.010491 3.150938 3.746780 4.016843 4.812154 27 H 4.227473 3.065371 2.925897 3.766207 4.962942 28 H 5.938561 3.953550 4.379253 5.097091 5.390579 29 C 5.404244 3.979669 4.799822 4.006580 5.640660 30 H 6.333824 4.478685 5.674680 4.655150 5.836460 31 H 4.744609 3.685682 4.615960 3.121434 5.413003 32 H 5.784779 4.881292 5.272675 4.703471 6.650887 33 C 3.034531 5.961073 4.173189 4.881374 7.890631 34 H 3.848304 6.887244 5.239695 5.531236 8.830958 35 H 2.850818 6.056492 4.095535 5.097127 7.832420 36 C 3.901040 6.102495 4.108701 5.546387 8.074856 37 H 4.467181 6.305074 4.599682 5.682140 8.354246 38 H 4.757304 7.071502 4.915679 6.586655 8.986921 39 H 3.618239 5.374151 3.226120 5.242249 7.278085 40 H 2.730080 5.961823 4.387714 5.063977 7.193532 41 H 2.716837 5.887664 4.993262 4.396778 7.042190 42 H 2.712583 5.189807 4.241710 4.455393 6.022351 6 7 8 9 10 6 H 0.000000 7 H 1.760923 0.000000 8 H 1.750895 1.751837 0.000000 9 C 7.075524 7.162159 6.009878 0.000000 10 O 7.401967 7.500517 6.997207 3.465741 0.000000 11 O 3.722129 3.618478 4.379119 6.854078 5.463426 12 C 7.767544 8.090861 7.664038 4.610827 1.450077 13 H 8.465033 8.673106 8.421498 5.480975 2.073596 14 H 6.913643 7.348644 6.995544 4.876475 2.033363 15 C 8.590549 9.114878 8.466948 4.777945 2.462240 16 H 9.471807 9.897558 9.207900 4.855725 2.756731 17 H 9.033331 9.672714 9.097036 5.819558 3.398552 18 H 8.102472 8.748485 7.926380 4.223413 2.739902 19 C 3.603356 3.488923 4.653809 8.159236 6.908146 20 H 2.672470 2.888042 3.973894 8.110839 7.248466 21 H 4.396342 4.517286 5.610936 8.839028 7.261206 22 C 4.297581 3.560187 5.081428 8.854476 7.714617 23 H 3.930722 2.809347 4.402248 8.395837 7.635561 24 H 4.644122 3.987583 5.613996 9.847884 8.765398 25 H 5.276972 4.464720 5.923356 9.081670 7.626751 26 C 5.144615 5.004906 5.701791 7.078730 4.991642 27 H 5.476050 5.201761 5.707324 6.277617 4.113366 28 H 5.738781 5.374735 6.331297 7.980605 5.838813 29 C 5.743414 6.015487 6.522198 7.488425 5.063392 30 H 5.760628 6.156639 6.798094 8.395188 6.105341 31 H 5.471406 5.974921 6.189622 6.775331 4.473115 32 H 6.811900 6.998922 7.503317 7.858145 5.044077 33 C 8.573801 8.461887 8.010205 3.854929 1.451668 34 H 9.454876 9.452554 8.945391 4.419399 2.078162 35 H 8.583958 8.398857 7.809450 3.131283 2.036357 36 C 8.820470 8.475657 8.323631 5.003873 2.460740 37 H 9.017421 8.750114 8.725821 5.810312 2.767228 38 H 9.782247 9.338155 9.186446 5.543190 3.398055 39 H 8.086745 7.590420 7.540749 4.872966 2.718283 40 H 7.947010 7.854644 6.802797 1.100131 3.665739 41 H 7.590154 7.889464 6.635613 1.099648 3.757656 42 H 6.709358 6.756034 5.463087 1.098469 4.418384 11 12 13 14 15 11 O 0.000000 12 C 5.600624 0.000000 13 H 5.890271 1.095624 0.000000 14 H 4.737760 1.091617 1.774477 0.000000 15 C 6.848893 1.521396 2.179345 2.165084 0.000000 16 H 7.713749 2.180866 2.554637 3.084811 1.094224 17 H 7.181002 2.151481 2.502624 2.513320 1.095103 18 H 6.839094 2.164677 3.084575 2.491663 1.093471 19 C 1.451820 6.976095 7.234513 6.060528 8.182936 20 H 2.034181 7.343307 7.741533 6.389240 8.429176 21 H 2.075966 7.116807 7.288107 6.153057 8.289000 22 C 2.464071 7.955694 8.122403 7.145110 9.270334 23 H 2.736000 8.066419 8.308973 7.322000 9.374982 24 H 3.399999 8.949374 9.115087 8.096138 10.232315 25 H 2.763228 7.849918 7.872863 7.112869 9.244889 26 C 1.449548 4.951965 4.995829 4.161790 6.314426 27 H 2.030665 4.272548 4.301294 3.648127 5.717325 28 H 2.075812 5.822313 5.718485 5.107646 7.233361 29 C 2.460248 4.588825 4.594379 3.671381 5.780201 30 H 2.772935 5.562539 5.582689 4.594635 6.648895 31 H 2.712174 3.911812 4.124436 2.887793 4.961739 32 H 3.397329 4.421973 4.174940 3.656573 5.635625 33 C 6.495911 2.454472 2.549513 3.300278 3.227560 34 H 7.360811 2.550229 2.503157 3.588246 2.883354 35 H 6.886848 3.296071 3.586602 4.060579 3.871635 36 C 6.269361 3.236772 2.895056 3.892494 4.350391 37 H 6.141567 3.047122 2.377429 3.634527 4.244547 38 H 7.259797 4.175232 3.760137 4.926351 5.112823 39 H 5.564914 3.683141 3.498466 4.091555 4.953852 40 H 7.480711 4.936008 5.660234 5.385939 5.130603 41 H 7.480896 4.658183 5.596957 4.970404 4.470317 42 H 7.015851 5.560374 6.452289 5.693210 5.769192 16 17 18 19 20 16 H 0.000000 17 H 1.770001 0.000000 18 H 1.775756 1.771993 0.000000 19 C 9.088403 8.431398 8.146019 0.000000 20 H 9.368753 8.691984 8.252232 1.092000 0.000000 21 H 9.234122 8.398051 8.321167 1.095334 1.772753 22 C 10.095535 9.597062 9.290601 1.520898 2.163879 23 H 10.149555 9.815306 9.329563 2.162012 2.489214 24 H 11.090738 10.507238 10.230756 2.150510 2.509579 25 H 10.015833 9.557685 9.390444 2.181641 3.084939 26 C 7.130842 6.563155 6.530847 2.454442 3.304735 27 H 6.432826 6.103183 5.979823 3.298875 4.057476 28 H 7.998990 7.455400 7.529171 2.558168 3.597908 29 C 6.693063 5.787752 6.044361 3.218706 3.896063 30 H 7.607602 6.551291 6.859808 3.027160 3.648745 31 H 5.942478 4.970424 5.112078 3.653640 4.080479 32 H 6.467320 5.554482 6.089347 4.163250 4.933079 33 C 3.024226 4.157767 3.699580 7.942207 8.375666 34 H 2.356212 3.733517 3.513068 8.801569 9.235351 35 H 3.588914 4.900516 4.099056 8.328726 8.680292 36 C 4.237348 5.104518 4.972396 7.657111 8.258450 37 H 4.228126 4.795316 5.028475 7.482699 8.165127 38 H 4.798394 5.864245 5.763636 8.622802 9.248816 39 H 5.005328 5.738865 5.433855 6.922152 7.528953 40 H 4.996061 6.216071 4.745599 8.820656 8.863417 41 H 4.495544 5.463103 3.764369 8.780986 8.684399 42 H 5.914928 6.777974 5.133592 8.219289 8.059356 21 22 23 24 25 21 H 0.000000 22 C 2.180651 0.000000 23 H 3.083687 1.093278 0.000000 24 H 2.504349 1.095094 1.773248 0.000000 25 H 2.556703 1.094222 1.776527 1.768904 0.000000 26 C 2.562787 3.212452 3.673593 4.148508 3.007633 27 H 3.599943 3.876159 4.089512 4.908210 3.605494 28 H 2.547755 2.857118 3.463363 3.722616 2.320316 29 C 2.867743 4.312140 4.939572 5.065627 4.184578 30 H 2.340015 4.190644 4.986089 4.738581 4.149131 31 H 3.444370 4.919960 5.413025 5.698034 4.963839 32 H 3.748618 5.075570 5.726362 5.828722 4.744648 33 C 8.324262 8.564962 8.429559 9.645584 8.347321 34 H 9.100322 9.498375 9.423557 10.567251 9.263738 35 H 8.828209 8.884731 8.618154 9.971729 8.733418 36 C 8.013465 8.073237 7.975671 9.154337 7.680108 37 H 7.695517 7.951684 8.001753 9.002138 7.483746 38 H 8.997067 8.932294 8.792126 10.011521 8.480243 39 H 7.375669 7.213445 7.038977 8.301054 6.827323 40 H 9.513990 9.399530 8.909185 10.425857 9.529766 41 H 9.386045 9.604089 9.210768 10.577929 9.861693 42 H 8.986722 8.848360 8.287204 9.794206 9.172851 26 27 28 29 30 26 C 0.000000 27 H 1.092435 0.000000 28 H 1.095417 1.766991 0.000000 29 C 1.521842 2.175213 2.180351 0.000000 30 H 2.181074 3.092513 2.541829 1.094388 0.000000 31 H 2.161377 2.516960 3.082822 1.093199 1.774950 32 H 2.152558 2.511223 2.516348 1.095478 1.767145 33 C 5.898777 4.905033 6.587447 6.108052 7.189031 34 H 6.683607 5.743494 7.379093 6.696835 7.755932 35 H 6.476143 5.455401 7.177884 6.838504 7.912065 36 C 5.472474 4.429229 5.939731 5.858148 6.948166 37 H 5.141547 4.188392 5.547309 5.338930 6.403691 38 H 6.449387 5.398680 6.824733 6.882883 7.965601 39 H 4.875969 3.791528 5.289747 5.520891 6.597184 40 H 7.583972 6.684186 8.409579 8.069762 9.036715 41 H 7.678025 6.930210 8.639544 7.896533 8.773661 42 H 7.443428 6.706238 8.327578 7.965289 8.809073 31 32 33 34 35 31 H 0.000000 32 H 1.779357 0.000000 33 C 5.677493 5.925939 0.000000 34 H 6.215382 6.407720 1.095296 0.000000 35 H 6.376339 6.776264 1.093712 1.765508 0.000000 36 C 5.700957 5.536573 1.521264 2.182515 2.172778 37 H 5.266191 4.846165 2.177874 2.544115 3.089395 38 H 6.774150 6.502523 2.151773 2.516007 2.508832 39 H 5.454322 5.334140 2.163501 3.086110 2.514738 40 H 7.436710 8.336577 3.621085 4.145774 2.678743 41 H 7.078765 8.242817 4.214486 4.539722 3.589463 42 H 7.270932 8.449728 4.854004 5.486897 4.095824 36 37 38 39 40 36 C 0.000000 37 H 1.094696 0.000000 38 H 1.095104 1.768642 0.000000 39 H 1.093307 1.776558 1.776665 0.000000 40 H 4.706079 5.633562 5.043090 4.632639 0.000000 41 H 5.551008 6.274432 6.088095 5.595289 1.758329 42 H 5.879633 6.710237 6.408872 5.600782 1.751459 41 42 41 H 0.000000 42 H 1.755354 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.744336 -1.305734 0.006826 2 12 0 -1.832981 -1.141001 0.209586 3 17 0 -0.143091 -0.984328 -1.634167 4 17 0 0.089423 -0.717869 1.794564 5 6 0 -3.297787 -2.616405 0.490159 6 1 0 -3.821614 -2.534210 1.454004 7 1 0 -4.076715 -2.612639 -0.286577 8 1 0 -2.867778 -3.627255 0.473657 9 6 0 3.075541 -2.924532 -0.075681 10 8 0 2.734184 0.524150 -0.113494 11 8 0 -2.723384 0.727621 0.036755 12 6 0 2.747274 1.572427 0.888339 13 1 0 2.872710 2.533856 0.378132 14 1 0 1.755567 1.550078 1.344019 15 6 0 3.828510 1.344280 1.934056 16 1 0 4.828608 1.324215 1.490517 17 1 0 3.803124 2.154635 2.670216 18 1 0 3.663216 0.400591 2.461131 19 6 0 -4.158431 0.837226 0.227565 20 1 0 -4.426834 0.005173 0.881869 21 1 0 -4.365535 1.772572 0.758594 22 6 0 -4.915073 0.753083 -1.089076 23 1 0 -4.723580 -0.204469 -1.580687 24 1 0 -5.990577 0.831714 -0.898448 25 1 0 -4.637126 1.559316 -1.774682 26 6 0 -2.042504 1.960176 -0.307336 27 1 0 -1.151301 1.650429 -0.857997 28 1 0 -2.678564 2.528533 -0.994604 29 6 0 -1.682315 2.770067 0.929735 30 1 0 -2.571451 3.089056 1.482337 31 1 0 -1.050699 2.181393 1.600263 32 1 0 -1.136127 3.671791 0.632004 33 6 0 3.648694 0.710022 -1.225457 34 1 0 4.571379 1.162054 -0.845992 35 1 0 3.894060 -0.298130 -1.571332 36 6 0 3.022375 1.539143 -2.336550 37 1 0 2.777323 2.550693 -1.997324 38 1 0 3.727276 1.628292 -3.169868 39 1 0 2.108595 1.063838 -2.703173 40 1 0 3.744741 -2.899178 -0.948501 41 1 0 3.727796 -2.980678 0.807856 42 1 0 2.555497 -3.890590 -0.129717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4488661 0.2000247 0.1816957 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.3687638969 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8475 LenP2D= 22925. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.47D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 -0.000026 0.000086 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003909289 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8475 LenP2D= 22925. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000063176 -0.000018597 0.000054731 2 12 -0.000086666 0.000009158 0.000120662 3 17 0.000136888 0.000045281 -0.000016397 4 17 -0.000017066 0.000024342 -0.000068942 5 6 0.000010370 -0.000025063 -0.000039873 6 1 0.000000831 0.000002408 0.000028521 7 1 0.000007623 -0.000001990 0.000000634 8 1 -0.000022218 0.000004673 0.000006318 9 6 -0.000022495 0.000024494 -0.000005931 10 8 0.000105086 0.000015684 -0.000020825 11 8 0.000024401 -0.000027648 -0.000022440 12 6 0.000018255 0.000011131 -0.000018450 13 1 0.000003714 0.000001389 0.000002563 14 1 -0.000008566 -0.000003264 -0.000002296 15 6 -0.000004076 0.000000327 0.000001473 16 1 0.000000961 -0.000002916 -0.000001417 17 1 0.000002451 0.000004657 0.000003226 18 1 0.000003224 -0.000001531 0.000001667 19 6 -0.000040171 0.000018532 0.000000022 20 1 0.000004368 -0.000003934 0.000008199 21 1 0.000012924 0.000003290 -0.000016983 22 6 0.000008023 0.000004291 -0.000002320 23 1 -0.000002347 -0.000004199 0.000000558 24 1 0.000002594 -0.000002028 -0.000002176 25 1 0.000000596 -0.000002682 0.000002473 26 6 -0.000040275 -0.000057875 -0.000043867 27 1 -0.000000547 0.000001124 0.000003012 28 1 0.000008207 0.000015912 0.000005322 29 6 0.000017030 0.000014036 0.000003776 30 1 0.000004886 -0.000000716 0.000006304 31 1 -0.000000124 -0.000000762 0.000001414 32 1 -0.000000073 0.000001571 0.000002363 33 6 -0.000052220 -0.000012841 0.000006091 34 1 -0.000011162 -0.000009134 -0.000002120 35 1 0.000004679 -0.000014372 0.000004203 36 6 -0.000023156 0.000027215 0.000037087 37 1 0.000005077 -0.000011398 -0.000008290 38 1 0.000002000 -0.000001763 -0.000008657 39 1 -0.000003577 -0.000006770 -0.000023527 40 1 0.000002219 0.000014367 -0.000011526 41 1 0.000019182 -0.000009211 0.000010279 42 1 -0.000007677 -0.000025188 0.000005140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136888 RMS 0.000027421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106308 RMS 0.000016480 Search for a local minimum. Step number 38 out of a maximum of 50 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 31 32 33 34 35 36 37 38 DE= -7.98D-07 DEPred=-5.71D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.08D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00101 0.00244 0.00245 0.00271 Eigenvalues --- 0.00291 0.00348 0.00421 0.00733 0.00835 Eigenvalues --- 0.01169 0.01405 0.01430 0.01673 0.01804 Eigenvalues --- 0.02142 0.03665 0.04418 0.04431 0.04741 Eigenvalues --- 0.04840 0.04871 0.05166 0.05318 0.05334 Eigenvalues --- 0.05372 0.05381 0.05391 0.05400 0.05446 Eigenvalues --- 0.05477 0.05516 0.05534 0.05611 0.05634 Eigenvalues --- 0.05657 0.05678 0.05744 0.05973 0.08363 Eigenvalues --- 0.09241 0.09689 0.09763 0.09838 0.10563 Eigenvalues --- 0.11083 0.11108 0.11273 0.11951 0.12152 Eigenvalues --- 0.12947 0.13020 0.13140 0.13228 0.13711 Eigenvalues --- 0.13951 0.14527 0.14942 0.15452 0.15521 Eigenvalues --- 0.15734 0.15891 0.15965 0.15994 0.16003 Eigenvalues --- 0.16008 0.16013 0.16037 0.16039 0.16097 Eigenvalues --- 0.16111 0.16135 0.16280 0.16484 0.16631 Eigenvalues --- 0.17039 0.17381 0.19385 0.22739 0.23029 Eigenvalues --- 0.23532 0.24091 0.24885 0.26853 0.28539 Eigenvalues --- 0.28551 0.28862 0.29602 0.30690 0.36119 Eigenvalues --- 0.36987 0.37154 0.37204 0.37208 0.37221 Eigenvalues --- 0.37228 0.37230 0.37231 0.37231 0.37232 Eigenvalues --- 0.37233 0.37235 0.37239 0.37245 0.37256 Eigenvalues --- 0.37265 0.37286 0.37309 0.37313 0.37339 Eigenvalues --- 0.37359 0.37380 0.37517 0.37694 0.38603 Eigenvalues --- 0.40353 0.41578 0.42795 0.53883 0.55249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.65052651D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30759 -1.38508 -0.18034 0.24003 0.01781 Iteration 1 RMS(Cart)= 0.00356230 RMS(Int)= 0.00002295 Iteration 2 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76516 0.00002 0.00027 -0.00001 0.00027 4.76543 R2 4.73576 -0.00001 -0.00082 0.00000 -0.00083 4.73494 R3 3.96366 -0.00001 -0.00004 0.00000 -0.00004 3.96362 R4 3.93805 0.00000 0.00056 -0.00011 0.00044 3.93849 R5 4.73553 0.00011 0.00005 0.00027 0.00031 4.73584 R6 4.77575 -0.00005 0.00027 0.00000 0.00027 4.77602 R7 3.96446 0.00000 0.00006 0.00001 0.00007 3.96453 R8 3.92519 -0.00007 -0.00004 -0.00015 -0.00019 3.92500 R9 2.07883 0.00000 -0.00009 0.00000 -0.00009 2.07874 R10 2.07875 0.00000 0.00012 0.00000 0.00011 2.07887 R11 2.07612 -0.00001 -0.00006 -0.00001 -0.00007 2.07605 R12 2.07895 0.00001 0.00000 0.00000 0.00000 2.07894 R13 2.07803 0.00001 0.00001 0.00001 0.00002 2.07806 R14 2.07581 0.00000 0.00000 0.00000 0.00001 2.07581 R15 2.74025 -0.00002 -0.00006 -0.00002 -0.00007 2.74017 R16 2.74325 -0.00008 -0.00019 0.00001 -0.00018 2.74308 R17 2.74354 0.00002 -0.00035 0.00008 -0.00028 2.74327 R18 2.73925 -0.00003 0.00040 -0.00011 0.00029 2.73954 R19 2.07043 0.00000 0.00003 -0.00001 0.00002 2.07045 R20 2.06286 0.00001 0.00002 0.00000 0.00001 2.06287 R21 2.87502 0.00000 -0.00002 0.00002 0.00000 2.87502 R22 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R23 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 R24 2.06636 0.00000 0.00001 -0.00001 0.00001 2.06637 R25 2.06358 0.00000 0.00003 -0.00001 0.00002 2.06360 R26 2.06988 -0.00002 0.00005 -0.00002 0.00003 2.06991 R27 2.87408 0.00000 0.00013 -0.00003 0.00010 2.87418 R28 2.06600 0.00000 0.00001 0.00000 0.00001 2.06601 R29 2.06943 0.00000 -0.00003 0.00000 -0.00003 2.06940 R30 2.06778 0.00000 0.00003 -0.00002 0.00001 2.06779 R31 2.06440 0.00000 -0.00008 0.00001 -0.00007 2.06433 R32 2.07004 0.00002 -0.00005 0.00002 -0.00003 2.07001 R33 2.87587 0.00000 -0.00009 0.00002 -0.00007 2.87579 R34 2.06809 0.00000 0.00001 -0.00001 -0.00001 2.06809 R35 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R36 2.07015 0.00000 0.00001 0.00000 0.00001 2.07016 R37 2.06981 0.00000 0.00001 0.00000 0.00001 2.06982 R38 2.06682 0.00000 0.00003 0.00000 0.00003 2.06684 R39 2.87477 0.00000 0.00003 0.00000 0.00003 2.87481 R40 2.06867 -0.00001 -0.00002 0.00000 -0.00003 2.06865 R41 2.06945 0.00000 0.00002 -0.00001 0.00001 2.06946 R42 2.06605 0.00001 0.00002 0.00000 0.00003 2.06608 A1 1.51082 0.00002 -0.00017 0.00010 -0.00007 1.51075 A2 2.15055 -0.00001 -0.00064 -0.00032 -0.00096 2.14960 A3 1.77832 0.00000 0.00035 0.00001 0.00035 1.77867 A4 2.25006 -0.00002 0.00036 0.00031 0.00067 2.25072 A5 1.72023 0.00003 -0.00001 0.00004 0.00002 1.72025 A6 1.95408 -0.00001 0.00017 -0.00010 0.00007 1.95415 A7 1.50876 0.00002 -0.00034 0.00004 -0.00029 1.50846 A8 2.23093 0.00000 0.00069 -0.00012 0.00057 2.23150 A9 1.74326 0.00001 -0.00100 0.00001 -0.00099 1.74227 A10 2.17123 -0.00003 0.00036 -0.00003 0.00033 2.17156 A11 1.80045 0.00002 0.00049 0.00022 0.00070 1.80116 A12 1.92250 -0.00001 -0.00035 -0.00005 -0.00039 1.92211 A13 1.58877 -0.00004 0.00016 -0.00005 0.00011 1.58888 A14 1.58645 0.00000 0.00035 0.00000 0.00035 1.58680 A15 1.97916 -0.00004 0.00097 -0.00002 0.00095 1.98011 A16 1.97966 -0.00001 -0.00173 -0.00010 -0.00183 1.97783 A17 1.95173 0.00003 0.00062 0.00011 0.00073 1.95246 A18 1.85587 0.00002 -0.00004 0.00002 -0.00002 1.85585 A19 1.84241 0.00000 0.00027 -0.00002 0.00025 1.84266 A20 1.84387 -0.00001 -0.00004 0.00001 -0.00004 1.84384 A21 1.98175 -0.00001 -0.00021 -0.00013 -0.00033 1.98142 A22 1.96520 0.00001 0.00044 0.00025 0.00069 1.96589 A23 1.96083 0.00002 -0.00026 -0.00008 -0.00034 1.96049 A24 1.85233 0.00000 0.00008 0.00003 0.00011 1.85244 A25 1.84338 0.00000 -0.00004 -0.00003 -0.00007 1.84331 A26 1.84984 -0.00001 -0.00003 -0.00004 -0.00007 1.84976 A27 2.21328 -0.00002 0.00003 0.00003 0.00006 2.21334 A28 2.04417 0.00005 -0.00018 -0.00011 -0.00029 2.04388 A29 2.01635 -0.00003 0.00000 0.00003 0.00003 2.01639 A30 2.07225 0.00000 0.00035 -0.00005 0.00031 2.07256 A31 2.19364 -0.00004 -0.00006 -0.00003 -0.00010 2.19354 A32 2.01673 0.00003 -0.00027 0.00010 -0.00017 2.01656 A33 1.88985 0.00000 -0.00004 0.00001 -0.00003 1.88982 A34 1.83941 0.00000 -0.00003 -0.00002 -0.00005 1.83936 A35 1.95291 0.00001 0.00015 0.00004 0.00018 1.95309 A36 1.89269 0.00000 -0.00004 0.00002 -0.00002 1.89267 A37 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A38 1.93441 0.00000 -0.00004 -0.00004 -0.00008 1.93432 A39 1.95378 0.00000 0.00013 0.00000 0.00014 1.95392 A40 1.91199 -0.00001 -0.00012 0.00000 -0.00012 1.91187 A41 1.93189 0.00000 0.00001 0.00000 0.00001 1.93191 A42 1.88309 0.00000 -0.00003 0.00000 -0.00003 1.88306 A43 1.89412 0.00000 0.00000 0.00000 0.00000 1.89413 A44 1.88713 0.00000 0.00000 -0.00001 -0.00001 1.88713 A45 1.83815 0.00000 0.00013 -0.00015 -0.00002 1.83813 A46 1.89134 0.00001 0.00013 0.00007 0.00020 1.89154 A47 1.95389 -0.00002 0.00007 -0.00001 0.00007 1.95396 A48 1.88988 0.00000 -0.00014 0.00005 -0.00009 1.88979 A49 1.93293 0.00001 -0.00013 0.00000 -0.00013 1.93281 A50 1.95290 0.00000 -0.00006 0.00003 -0.00003 1.95288 A51 1.92900 -0.00001 -0.00008 0.00005 -0.00003 1.92897 A52 1.91126 0.00000 0.00011 -0.00007 0.00004 1.91130 A53 1.95550 -0.00001 0.00005 0.00001 0.00006 1.95556 A54 1.88934 0.00000 0.00005 -0.00001 0.00004 1.88938 A55 1.89557 0.00000 -0.00013 0.00002 -0.00011 1.89547 A56 1.88140 0.00000 0.00000 -0.00001 -0.00001 1.88139 A57 1.83564 -0.00001 -0.00012 -0.00006 -0.00019 1.83545 A58 1.89375 -0.00001 -0.00018 0.00008 -0.00010 1.89365 A59 1.95059 0.00004 -0.00011 0.00009 -0.00001 1.95058 A60 1.88027 0.00000 0.00019 -0.00004 0.00015 1.88042 A61 1.94718 -0.00001 0.00020 -0.00008 0.00012 1.94730 A62 1.95122 -0.00001 0.00001 0.00001 0.00001 1.95123 A63 1.95334 0.00001 0.00003 0.00001 0.00005 1.95339 A64 1.92705 0.00000 0.00009 0.00002 0.00011 1.92716 A65 1.91254 0.00000 -0.00008 0.00000 -0.00008 1.91246 A66 1.89300 0.00000 0.00003 -0.00003 0.00000 1.89300 A67 1.87799 -0.00001 0.00001 -0.00003 -0.00002 1.87797 A68 1.89851 0.00000 -0.00009 0.00002 -0.00007 1.89845 A69 1.89458 0.00000 0.00009 -0.00001 0.00008 1.89467 A70 1.83956 0.00002 0.00011 -0.00001 0.00010 1.83967 A71 1.94967 -0.00005 -0.00004 -0.00003 -0.00007 1.94960 A72 1.87653 -0.00001 -0.00008 0.00000 -0.00008 1.87645 A73 1.95512 0.00003 -0.00006 0.00005 -0.00001 1.95511 A74 1.94311 0.00001 -0.00002 0.00000 -0.00002 1.94309 A75 1.94922 -0.00001 -0.00004 -0.00001 -0.00005 1.94917 A76 1.91255 0.00000 0.00002 0.00002 0.00004 1.91259 A77 1.93059 -0.00002 -0.00002 -0.00002 -0.00004 1.93055 A78 1.88039 0.00001 0.00002 0.00001 0.00003 1.88042 A79 1.89498 0.00002 0.00005 0.00001 0.00005 1.89504 A80 1.89463 0.00001 -0.00003 0.00000 -0.00003 1.89460 D1 -0.29667 0.00002 -0.00001 0.00015 0.00014 -0.29653 D2 2.06782 0.00000 -0.00005 0.00046 0.00041 2.06823 D3 -2.00770 -0.00002 0.00005 0.00009 0.00014 -2.00756 D4 0.29409 -0.00001 -0.00001 -0.00013 -0.00013 0.29395 D5 -1.99339 -0.00001 0.00086 0.00003 0.00089 -1.99250 D6 2.06593 -0.00001 0.00032 -0.00011 0.00021 2.06614 D7 1.19316 -0.00002 -0.00951 -0.00527 -0.01478 1.17838 D8 -2.98447 -0.00003 -0.00922 -0.00515 -0.01436 -2.99883 D9 -0.89738 -0.00002 -0.00912 -0.00508 -0.01420 -0.91158 D10 -3.06737 -0.00002 -0.01017 -0.00515 -0.01532 -3.08269 D11 -0.96182 -0.00002 -0.00988 -0.00502 -0.01490 -0.97671 D12 1.12527 -0.00002 -0.00979 -0.00495 -0.01474 1.11053 D13 -0.93574 0.00000 -0.00963 -0.00490 -0.01453 -0.95027 D14 1.16981 0.00000 -0.00934 -0.00477 -0.01411 1.15570 D15 -3.02628 0.00000 -0.00925 -0.00471 -0.01395 -3.04024 D16 1.88318 0.00001 0.00040 -0.00003 0.00037 1.88355 D17 -1.41261 0.00002 -0.00082 -0.00038 -0.00120 -1.41381 D18 0.34263 -0.00001 0.00052 -0.00013 0.00039 0.34302 D19 -2.95315 -0.00001 -0.00069 -0.00049 -0.00118 -2.95433 D20 -2.06975 -0.00001 -0.00004 -0.00049 -0.00053 -2.07029 D21 0.91765 0.00000 -0.00125 -0.00085 -0.00211 0.91554 D22 0.29415 -0.00001 -0.00006 -0.00015 -0.00020 0.29395 D23 -2.00873 0.00001 -0.00065 -0.00008 -0.00073 -2.00946 D24 2.08748 0.00001 0.00040 0.00008 0.00048 2.08796 D25 -0.29602 0.00001 -0.00001 0.00015 0.00013 -0.29589 D26 2.05313 0.00001 0.00082 0.00001 0.00083 2.05396 D27 -2.02959 0.00000 0.00110 0.00014 0.00124 -2.02836 D28 2.99872 0.00001 0.00147 0.00013 0.00159 3.00031 D29 -1.16514 0.00000 0.00082 0.00007 0.00088 -1.16426 D30 0.91791 0.00001 0.00000 0.00008 0.00008 0.91799 D31 0.97625 0.00001 0.00083 0.00022 0.00105 0.97730 D32 3.09558 0.00000 0.00018 0.00016 0.00034 3.09592 D33 -1.10456 0.00001 -0.00064 0.00018 -0.00046 -1.10502 D34 -1.17114 0.00001 0.00015 -0.00003 0.00012 -1.17102 D35 0.94818 0.00000 -0.00050 -0.00009 -0.00059 0.94759 D36 3.03124 0.00001 -0.00132 -0.00007 -0.00139 3.02984 D37 2.46959 -0.00002 0.00027 0.00038 0.00065 2.47025 D38 -0.63398 -0.00001 -0.00062 -0.00025 -0.00087 -0.63485 D39 -2.26670 0.00001 -0.00023 0.00046 0.00024 -2.26647 D40 0.91291 0.00001 -0.00112 -0.00017 -0.00129 0.91162 D41 0.08490 -0.00002 0.00036 0.00056 0.00091 0.08581 D42 -3.01867 -0.00001 -0.00054 -0.00007 -0.00061 -3.01928 D43 -2.63267 0.00000 -0.00050 -0.00030 -0.00080 -2.63347 D44 -0.61016 0.00001 -0.00059 -0.00028 -0.00087 -0.61103 D45 1.49370 0.00001 -0.00058 -0.00033 -0.00090 1.49280 D46 0.66099 0.00000 0.00071 0.00007 0.00077 0.66177 D47 2.68350 0.00000 0.00063 0.00008 0.00071 2.68421 D48 -1.49583 0.00000 0.00064 0.00004 0.00067 -1.49515 D49 -2.35759 0.00000 0.00054 0.00024 0.00078 -2.35681 D50 -0.35142 -0.00001 0.00055 0.00023 0.00078 -0.35064 D51 1.76128 -0.00001 0.00058 0.00020 0.00078 1.76207 D52 0.64732 0.00000 -0.00053 -0.00008 -0.00060 0.64671 D53 2.65348 -0.00001 -0.00052 -0.00009 -0.00060 2.65288 D54 -1.51699 0.00000 -0.00049 -0.00011 -0.00060 -1.51760 D55 0.46231 0.00001 -0.00183 -0.00083 -0.00266 0.45965 D56 2.48164 0.00001 -0.00186 -0.00082 -0.00269 2.47895 D57 -1.63951 0.00001 -0.00180 -0.00074 -0.00254 -1.64204 D58 -2.71351 0.00000 -0.00102 -0.00027 -0.00129 -2.71480 D59 -0.69418 0.00000 -0.00106 -0.00026 -0.00131 -0.69549 D60 1.46786 0.00000 -0.00099 -0.00017 -0.00116 1.46669 D61 0.42074 0.00000 0.00132 -0.00013 0.00119 0.42193 D62 2.42887 -0.00001 0.00140 -0.00017 0.00123 2.43010 D63 -1.69493 0.00000 0.00121 -0.00004 0.00116 -1.69377 D64 -2.68390 0.00000 0.00044 -0.00074 -0.00030 -2.68420 D65 -0.67577 0.00000 0.00052 -0.00078 -0.00026 -0.67603 D66 1.48361 0.00000 0.00033 -0.00065 -0.00033 1.48329 D67 1.05514 0.00000 0.00036 -0.00015 0.00021 1.05535 D68 -3.13993 0.00000 0.00033 -0.00015 0.00018 -3.13975 D69 -1.06051 0.00000 0.00026 -0.00016 0.00010 -1.06041 D70 -1.06734 0.00000 0.00031 -0.00019 0.00012 -1.06722 D71 1.02078 0.00000 0.00027 -0.00019 0.00009 1.02086 D72 3.10019 0.00000 0.00020 -0.00019 0.00001 3.10020 D73 3.10276 0.00000 0.00039 -0.00018 0.00021 3.10297 D74 -1.09231 0.00000 0.00036 -0.00018 0.00018 -1.09214 D75 0.98710 0.00000 0.00029 -0.00019 0.00010 0.98720 D76 1.05372 0.00000 -0.00020 -0.00038 -0.00058 1.05314 D77 3.13362 0.00000 -0.00012 -0.00040 -0.00052 3.13310 D78 -1.06294 0.00000 -0.00001 -0.00045 -0.00047 -1.06341 D79 -0.99198 0.00000 -0.00032 -0.00019 -0.00052 -0.99250 D80 1.08792 0.00000 -0.00025 -0.00021 -0.00046 1.08746 D81 -3.10865 0.00000 -0.00014 -0.00026 -0.00040 -3.10905 D82 -3.10235 0.00000 -0.00002 -0.00027 -0.00029 -3.10264 D83 -1.02245 0.00000 0.00006 -0.00030 -0.00023 -1.02268 D84 1.06417 0.00000 0.00017 -0.00034 -0.00018 1.06399 D85 -1.09843 0.00000 0.00010 -0.00043 -0.00033 -1.09876 D86 1.01212 0.00000 0.00023 -0.00045 -0.00022 1.01190 D87 3.10293 0.00000 0.00012 -0.00040 -0.00028 3.10265 D88 3.13505 -0.00001 0.00019 -0.00036 -0.00017 3.13488 D89 -1.03759 -0.00001 0.00032 -0.00037 -0.00006 -1.03764 D90 1.05322 -0.00001 0.00021 -0.00033 -0.00012 1.05310 D91 1.02820 0.00001 -0.00021 -0.00025 -0.00046 1.02774 D92 3.13875 0.00001 -0.00008 -0.00027 -0.00035 3.13840 D93 -1.05362 0.00001 -0.00019 -0.00022 -0.00041 -1.05403 D94 1.09334 0.00000 -0.00060 0.00024 -0.00036 1.09298 D95 -3.10763 0.00000 -0.00059 0.00026 -0.00032 -3.10795 D96 -1.01940 -0.00001 -0.00063 0.00026 -0.00037 -1.01977 D97 -1.03653 0.00001 -0.00065 0.00024 -0.00041 -1.03695 D98 1.04568 0.00001 -0.00064 0.00026 -0.00037 1.04531 D99 3.13391 0.00000 -0.00067 0.00026 -0.00042 3.13349 D100 -3.13845 0.00000 -0.00050 0.00021 -0.00029 -3.13874 D101 -1.05623 0.00000 -0.00048 0.00023 -0.00025 -1.05649 D102 1.03199 -0.00001 -0.00052 0.00023 -0.00029 1.03170 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.028602 0.001800 NO RMS Displacement 0.003562 0.001200 NO Predicted change in Energy=-5.614230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.241633 -2.409167 0.221350 2 12 0 -2.960214 -0.131145 -0.315592 3 17 0 -0.460040 0.033375 -0.366480 4 17 0 -2.634399 -2.291206 0.955442 5 6 0 -4.299405 0.115294 -1.911581 6 1 0 -5.337007 -0.146486 -1.656827 7 1 0 -4.326741 1.143259 -2.302396 8 1 0 -4.036583 -0.520409 -2.768160 9 6 0 0.685677 -3.812394 -1.031797 10 8 0 0.663073 -2.320985 2.096839 11 8 0 -3.375415 1.243911 1.184690 12 6 0 0.044112 -2.614727 3.374811 13 1 0 0.541820 -2.013737 4.143911 14 1 0 -0.988000 -2.271408 3.282503 15 6 0 0.093057 -4.099911 3.701116 16 1 0 1.120328 -4.472227 3.759571 17 1 0 -0.384984 -4.278001 4.670142 18 1 0 -0.444039 -4.679441 2.945232 19 6 0 -4.538367 2.101243 1.043689 20 1 0 -5.230685 1.545930 0.407446 21 1 0 -4.999769 2.222257 2.029719 22 6 0 -4.184818 3.440212 0.414838 23 1 0 -3.762838 3.295383 -0.583276 24 1 0 -5.089549 4.049796 0.319597 25 1 0 -3.465860 4.001013 1.019765 26 6 0 -2.574167 1.467708 2.371937 27 1 0 -1.568832 1.133713 2.105328 28 1 0 -2.528325 2.545484 2.562203 29 6 0 -3.117537 0.704762 3.571333 30 1 0 -4.122134 1.039624 3.847613 31 1 0 -3.156630 -0.366345 3.356180 32 1 0 -2.464794 0.867070 4.436011 33 6 0 2.100519 -2.121544 2.129035 34 1 0 2.532714 -2.817029 2.856492 35 1 0 2.457196 -2.417717 1.138428 36 6 0 2.461190 -0.676240 2.437759 37 1 0 2.109257 -0.374604 3.429469 38 1 0 3.549709 -0.557660 2.419649 39 1 0 2.025563 -0.003548 1.694076 40 1 0 1.769274 -3.656156 -1.139930 41 1 0 0.559778 -4.845460 -0.676585 42 1 0 0.280703 -3.792088 -2.052692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.587252 0.000000 3 Cl 2.521756 2.506099 0.000000 4 Cl 2.505621 2.527360 3.446592 0.000000 5 C 5.233336 2.097938 4.139417 4.096743 0.000000 6 H 5.883035 2.729155 5.047985 4.327570 1.100021 7 H 5.973033 2.727433 4.464414 5.027234 1.100090 8 H 5.187120 2.706509 4.343548 4.355118 1.098600 9 C 2.097458 5.230399 4.067585 4.157648 6.407167 10 O 2.084162 4.872723 3.587803 3.489555 6.828548 11 O 4.908522 2.077021 3.517235 3.619214 3.422635 12 C 3.173046 5.367796 4.611277 3.623870 7.366484 13 H 4.019534 5.974577 5.053515 4.509068 8.039851 14 H 3.153839 4.627812 4.348085 2.850655 6.606077 15 C 3.883221 6.419307 5.825401 4.271903 8.280340 16 H 4.316268 7.218225 6.310492 5.168943 9.087399 17 H 4.827509 6.977519 6.630321 4.775586 8.828522 18 H 3.551711 6.136050 5.760063 3.802711 7.838492 19 C 6.283467 3.053156 4.785124 4.788162 3.568573 20 H 6.369307 2.913830 5.064173 4.665257 2.879564 21 H 6.881871 3.898560 5.580513 5.207725 4.523676 22 C 7.057009 3.845487 5.107932 5.961980 4.059610 23 H 6.751903 3.529440 4.647168 5.903474 3.487874 24 H 8.076517 4.734743 6.167227 6.829375 4.591599 25 H 7.219661 4.371908 5.167086 6.347242 4.938258 26 C 5.009581 3.150901 3.745100 4.017403 4.811860 27 H 4.226444 3.065397 2.924038 3.766662 4.962737 28 H 5.937770 3.953805 4.377863 5.097696 5.390481 29 C 5.402755 3.978904 4.797856 4.006512 5.639736 30 H 6.332632 4.478061 5.672923 4.655367 5.835591 31 H 4.743151 3.684536 4.614062 3.121115 5.411766 32 H 5.782694 4.880533 5.270485 4.702961 6.650029 33 C 3.034414 5.962291 4.174654 4.881143 7.892341 34 H 3.848029 6.888276 5.241080 5.530781 8.832376 35 H 2.850401 6.057303 4.096689 5.096453 7.833923 36 C 3.901379 6.104891 4.111070 5.547108 8.077680 37 H 4.467455 6.307479 4.601843 5.682996 8.356898 38 H 4.757612 7.074076 4.918325 6.587281 8.990050 39 H 3.618854 5.377084 3.228851 5.243493 7.281491 40 H 2.729801 5.955947 4.379578 5.064189 7.186664 41 H 2.717365 5.894526 4.993919 4.403464 7.053081 42 H 2.712300 5.188793 4.245725 4.449645 6.022037 6 7 8 9 10 6 H 0.000000 7 H 1.760920 0.000000 8 H 1.750995 1.751833 0.000000 9 C 7.078295 7.162210 6.012642 0.000000 10 O 7.404013 7.500167 6.999790 3.466003 0.000000 11 O 3.722267 3.615927 4.378926 6.853576 5.463504 12 C 7.769558 8.090581 7.666442 4.611313 1.450038 13 H 8.467337 8.673200 8.424282 5.481224 2.073549 14 H 6.915644 7.348350 6.997884 4.877399 2.033297 15 C 8.592014 9.114143 8.468665 4.778528 2.462356 16 H 9.473467 9.897055 9.209879 4.856080 2.757101 17 H 9.034516 9.671804 9.098462 5.820242 3.398562 18 H 8.103565 8.747389 7.927596 4.224310 2.740033 19 C 3.603179 3.486948 4.653498 8.159006 6.907981 20 H 2.671479 2.884875 3.972419 8.110882 7.248687 21 H 4.394917 4.514912 5.609777 8.838223 7.260395 22 C 4.299271 3.560827 5.083303 8.855211 7.715087 23 H 3.934080 2.811583 4.405556 8.397080 7.636445 24 H 4.645026 3.988067 5.615136 9.848529 8.765734 25 H 5.278928 4.465941 5.925990 9.082592 7.627308 26 C 5.144886 5.002617 5.701918 7.077533 4.990952 27 H 5.476482 5.199441 5.707609 6.276013 4.112957 28 H 5.738956 5.372603 6.331455 7.979302 5.838159 29 C 5.743198 6.012915 6.521876 7.487185 5.061846 30 H 5.760350 6.154284 6.797755 8.394390 6.103860 31 H 5.471071 5.972231 6.189151 6.774431 4.471765 32 H 6.811724 6.996375 7.503046 7.856194 5.041723 33 C 8.576153 8.462044 8.013125 3.853779 1.451573 34 H 9.456973 9.452519 8.948007 4.418267 2.078145 35 H 8.586124 8.398906 7.812194 3.129422 2.036366 36 C 8.823726 8.476772 8.327480 5.002572 2.460617 37 H 9.020492 8.751014 8.729445 5.809292 2.766902 38 H 9.785726 9.339663 9.190570 5.541520 3.397968 39 H 8.090515 7.592018 7.545086 4.871651 2.718292 40 H 7.942556 7.845197 6.796471 1.100129 3.671926 41 H 7.603506 7.898486 6.648856 1.099660 3.751736 42 H 6.708635 6.756370 5.463948 1.098473 4.419159 11 12 13 14 15 11 O 0.000000 12 C 5.601685 0.000000 13 H 5.891858 1.095636 0.000000 14 H 4.738990 1.091624 1.774477 0.000000 15 C 6.849753 1.521394 2.179352 2.165027 0.000000 16 H 7.714658 2.180960 2.554714 3.084841 1.094222 17 H 7.182100 2.151391 2.502554 2.513083 1.095103 18 H 6.839486 2.164687 3.084595 2.491640 1.093475 19 C 1.451674 6.976648 7.235519 6.061144 8.183294 20 H 2.034049 7.344373 7.743012 6.390493 8.430066 21 H 2.075997 7.116630 7.288530 6.152786 8.288561 22 C 2.464051 7.956606 8.123587 7.146030 9.271099 23 H 2.735752 8.067758 8.310423 7.323464 9.376262 24 H 3.399946 8.950121 9.116146 8.096859 10.232877 25 H 2.763511 7.850742 7.873944 7.113581 9.245566 26 C 1.449703 4.952517 4.996972 4.162457 6.314996 27 H 2.030630 4.273638 4.303152 3.649377 5.718324 28 H 2.075860 5.822847 5.719623 5.108217 7.233950 29 C 2.460334 4.588426 4.594451 3.670959 5.780107 30 H 2.773171 5.561963 5.582408 4.594027 6.648618 31 H 2.712223 3.911562 4.124677 2.887499 4.961749 32 H 3.397400 4.420822 4.174219 3.655345 5.635031 33 C 6.496455 2.454384 2.549684 3.300287 3.227271 34 H 7.361530 2.550043 2.503274 3.588121 2.882898 35 H 6.886872 3.295936 3.586751 4.060521 3.871214 36 C 6.270814 3.236984 2.895484 3.892950 4.350361 37 H 6.143309 3.047288 2.377822 3.634895 4.244616 38 H 7.261413 4.175293 3.760403 4.926687 5.112547 39 H 5.566524 3.683650 3.499149 4.092414 4.954087 40 H 7.475449 4.944052 5.667730 5.392402 5.142212 41 H 7.485354 4.653589 5.590721 4.969481 4.465192 42 H 7.014922 5.558772 6.452023 5.690904 5.765091 16 17 18 19 20 16 H 0.000000 17 H 1.769979 0.000000 18 H 1.775761 1.771992 0.000000 19 C 9.088859 8.431874 8.145985 0.000000 20 H 9.369650 8.693076 8.252732 1.092009 0.000000 21 H 9.233856 8.397704 8.320233 1.095350 1.772713 22 C 10.096460 9.597769 9.291129 1.520950 2.163838 23 H 10.150930 9.816539 9.330734 2.162043 2.489315 24 H 11.091477 10.507729 10.231045 2.150574 2.509378 25 H 10.016758 9.558196 9.390905 2.181735 3.084959 26 C 7.131455 6.564103 6.530969 2.454321 3.304911 27 H 6.433869 6.104623 5.980247 3.298686 4.057326 28 H 7.999664 7.456357 7.529310 2.558027 3.597894 29 C 6.692993 5.788105 6.043942 3.218369 3.896555 30 H 7.607343 6.551335 6.859328 3.026925 3.649655 31 H 5.942505 4.970872 5.111734 3.653190 4.080874 32 H 6.466743 5.554474 6.088486 4.163020 4.933593 33 C 3.024093 4.157554 3.699161 7.942589 8.376204 34 H 2.355859 3.733193 3.512479 8.802036 9.235995 35 H 3.588679 4.900168 4.098426 8.328737 8.680343 36 C 4.237289 5.104597 4.972273 7.658436 8.259852 37 H 4.228175 4.795520 5.028461 7.484161 8.166751 38 H 4.798033 5.864082 5.763274 8.624384 9.250372 39 H 5.005479 5.739221 5.433995 6.923751 7.530568 40 H 5.009213 6.227717 4.757564 8.814884 8.857511 41 H 4.486981 5.459128 3.762017 8.786757 8.692207 42 H 5.911850 6.773164 5.127562 8.218416 8.057426 21 22 23 24 25 21 H 0.000000 22 C 2.180688 0.000000 23 H 3.083722 1.093285 0.000000 24 H 2.504491 1.095080 1.773268 0.000000 25 H 2.556728 1.094228 1.776471 1.768892 0.000000 26 C 2.563201 3.211729 3.672413 4.148062 3.006845 27 H 3.600274 3.875703 4.088406 4.907934 3.605352 28 H 2.548736 2.855816 3.461272 3.721841 2.318761 29 C 2.867431 4.311060 4.938471 5.064767 4.182953 30 H 2.339572 4.189355 4.985009 4.737501 4.146955 31 H 3.443475 4.919201 5.412489 5.697307 4.962687 32 H 3.748716 5.074384 5.724933 5.827859 4.742833 33 C 8.324216 8.566041 8.430817 9.646583 8.348698 34 H 9.100343 9.499472 9.424836 10.568254 9.265103 35 H 8.827802 8.885677 8.619315 9.972590 8.734801 36 C 8.014592 8.075073 7.977403 9.156182 7.682273 37 H 7.696833 7.953377 8.003275 9.003855 7.485628 38 H 8.998531 8.934493 8.794137 10.013772 8.482887 39 H 7.377138 7.215592 7.040942 8.303229 6.829856 40 H 9.509067 9.392921 8.901574 10.418990 9.523820 41 H 9.390701 9.610138 9.217756 10.584557 9.866278 42 H 8.984532 8.850748 8.291058 9.796045 9.176554 26 27 28 29 30 26 C 0.000000 27 H 1.092397 0.000000 28 H 1.095401 1.767048 0.000000 29 C 1.521804 2.175237 2.180315 0.000000 30 H 2.181072 3.092533 2.541677 1.094385 0.000000 31 H 2.161422 2.517122 3.082842 1.093201 1.774952 32 H 2.152471 2.511161 2.516400 1.095484 1.767134 33 C 5.898680 4.905242 6.587487 6.107073 7.188039 34 H 6.683861 5.744152 7.379516 6.696218 7.755198 35 H 6.475545 5.454947 7.177459 6.837144 7.910782 36 C 5.473177 4.430296 5.940560 5.857845 6.947808 37 H 5.142660 4.190073 5.548534 5.338963 6.403524 38 H 6.450291 5.399908 6.825857 6.882750 7.965398 39 H 4.876639 3.792383 5.290473 5.520623 6.596978 40 H 7.579755 6.679634 8.404492 8.068118 9.035189 41 H 7.679270 6.929685 8.640150 7.897621 8.776268 42 H 7.442653 6.706223 8.327828 7.962371 8.805908 31 32 33 34 35 31 H 0.000000 32 H 1.779321 0.000000 33 C 5.676638 5.924191 0.000000 34 H 6.214835 6.406446 1.095301 0.000000 35 H 6.375075 6.774206 1.093727 1.765473 0.000000 36 C 5.700827 5.535353 1.521281 2.182528 2.172790 37 H 5.266403 4.845289 2.177844 2.544220 3.089375 38 H 6.774117 6.501524 2.151822 2.515920 2.508968 39 H 5.454295 5.332869 2.163496 3.086112 2.514610 40 H 7.436558 8.335348 3.626416 4.154319 2.682888 41 H 7.080773 8.241340 4.202987 4.526548 3.576088 42 H 7.266834 8.446821 4.856881 5.488386 4.099911 36 37 38 39 40 36 C 0.000000 37 H 1.094682 0.000000 38 H 1.095109 1.768657 0.000000 39 H 1.093321 1.776591 1.776659 0.000000 40 H 4.707283 5.635919 5.043930 4.630208 0.000000 41 H 5.540478 6.264911 6.075490 5.586830 1.758412 42 H 5.884487 6.713933 6.414808 5.606768 1.751415 41 42 41 H 0.000000 42 H 1.755319 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.744181 -1.305549 0.006061 2 12 0 -1.833499 -1.141457 0.210163 3 17 0 -0.144055 -0.983683 -1.634130 4 17 0 0.089958 -0.719201 1.794323 5 6 0 -3.299176 -2.616029 0.490823 6 1 0 -3.823985 -2.533905 1.454086 7 1 0 -4.077243 -2.610294 -0.286851 8 1 0 -2.870617 -3.627447 0.473659 9 6 0 3.075079 -2.924398 -0.079763 10 8 0 2.734112 0.524631 -0.113118 11 8 0 -2.723596 0.727096 0.036241 12 6 0 2.747857 1.571982 0.889618 13 1 0 2.873863 2.533783 0.380226 14 1 0 1.756103 1.549832 1.345224 15 6 0 3.828810 1.342415 1.935313 16 1 0 4.829036 1.322307 1.492066 17 1 0 3.803563 2.152178 2.672128 18 1 0 3.662971 0.398365 2.461578 19 6 0 -4.158364 0.837548 0.227548 20 1 0 -4.427300 0.004547 0.880439 21 1 0 -4.364784 1.772080 0.760308 22 6 0 -4.915496 0.756203 -1.089047 23 1 0 -4.724457 -0.200470 -1.582559 24 1 0 -5.990901 0.834867 -0.897959 25 1 0 -4.637473 1.563591 -1.773273 26 6 0 -2.042144 1.959621 -0.307481 27 1 0 -1.151212 1.649515 -0.858304 28 1 0 -2.678109 2.528443 -0.994427 29 6 0 -1.681534 2.768868 0.929841 30 1 0 -2.570473 3.088331 1.482479 31 1 0 -1.050297 2.179682 1.600281 32 1 0 -1.134734 3.670308 0.632351 33 6 0 3.649354 0.710390 -1.224374 34 1 0 4.572164 1.161605 -0.844226 35 1 0 3.894301 -0.297736 -1.570670 36 6 0 3.024171 1.540493 -2.335397 37 1 0 2.779293 2.551894 -1.995646 38 1 0 3.729677 1.629898 -3.168182 39 1 0 2.110469 1.065747 -2.702978 40 1 0 3.733359 -2.905474 -0.961009 41 1 0 3.738196 -2.974046 0.796059 42 1 0 2.554567 -3.890872 -0.120237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4489121 0.1999891 0.1816711 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.3601348062 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8475 LenP2D= 22926. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.47D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000259 -0.000017 0.000087 Ang= -0.03 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003910396 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8475 LenP2D= 22926. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000042632 0.000002875 0.000057982 2 12 -0.000073261 -0.000020272 0.000117263 3 17 0.000135632 0.000035144 -0.000022990 4 17 -0.000048557 0.000021189 -0.000052808 5 6 0.000055135 0.000054064 -0.000042774 6 1 -0.000003245 -0.000013803 0.000044232 7 1 -0.000017873 -0.000023197 -0.000019969 8 1 -0.000019264 -0.000010803 0.000008710 9 6 -0.000012387 0.000017313 0.000003377 10 8 0.000062438 -0.000010255 -0.000064543 11 8 0.000078936 -0.000034863 0.000074011 12 6 0.000006658 0.000029469 -0.000006338 13 1 0.000002580 -0.000001792 0.000001309 14 1 -0.000004291 -0.000002809 -0.000001239 15 6 -0.000008317 -0.000003679 0.000001357 16 1 0.000003329 0.000002701 -0.000003564 17 1 0.000002385 0.000000101 0.000002733 18 1 0.000002678 -0.000000246 0.000003188 19 6 -0.000106823 0.000062652 -0.000038599 20 1 0.000006852 -0.000006050 0.000011081 21 1 0.000025333 0.000003432 -0.000017570 22 6 0.000024618 -0.000012085 0.000001703 23 1 -0.000008646 -0.000001451 -0.000001108 24 1 -0.000003392 -0.000001395 -0.000001591 25 1 -0.000004931 -0.000002770 0.000002463 26 6 -0.000083562 -0.000074796 -0.000109990 27 1 0.000017743 0.000002204 0.000010369 28 1 0.000017013 0.000014744 0.000006527 29 6 0.000020360 0.000008089 0.000024500 30 1 0.000003870 -0.000000696 0.000006164 31 1 0.000002303 0.000000794 -0.000003754 32 1 -0.000004086 0.000002166 0.000003357 33 6 0.000002942 -0.000002387 0.000005769 34 1 -0.000015400 -0.000004579 -0.000000032 35 1 0.000000163 -0.000013675 0.000005715 36 6 -0.000018824 0.000016496 0.000019956 37 1 0.000002292 -0.000004785 -0.000002835 38 1 -0.000001756 -0.000002603 -0.000008135 39 1 -0.000004680 -0.000005780 -0.000013994 40 1 -0.000000724 0.000012511 -0.000010721 41 1 0.000016406 -0.000007325 0.000007869 42 1 -0.000007013 -0.000023849 0.000002921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135632 RMS 0.000032594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099511 RMS 0.000018970 Search for a local minimum. Step number 39 out of a maximum of 50 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 31 32 33 34 35 36 37 38 39 DE= -1.11D-06 DEPred=-5.61D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 2.5227D+00 1.3350D-01 Trust test= 1.97D+00 RLast= 4.45D-02 DXMaxT set to 1.50D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00023 0.00074 0.00244 0.00247 0.00272 Eigenvalues --- 0.00291 0.00345 0.00418 0.00693 0.00824 Eigenvalues --- 0.01159 0.01402 0.01439 0.01664 0.01793 Eigenvalues --- 0.02058 0.03775 0.04398 0.04431 0.04628 Eigenvalues --- 0.04778 0.05034 0.05193 0.05297 0.05335 Eigenvalues --- 0.05372 0.05381 0.05391 0.05418 0.05446 Eigenvalues --- 0.05513 0.05530 0.05532 0.05612 0.05641 Eigenvalues --- 0.05662 0.05736 0.05905 0.06003 0.07821 Eigenvalues --- 0.09214 0.09690 0.09765 0.09828 0.10224 Eigenvalues --- 0.11078 0.11103 0.11266 0.11880 0.12111 Eigenvalues --- 0.12927 0.13023 0.13166 0.13229 0.13382 Eigenvalues --- 0.13911 0.14394 0.14958 0.15455 0.15714 Eigenvalues --- 0.15769 0.15879 0.15959 0.15981 0.15998 Eigenvalues --- 0.16004 0.16024 0.16038 0.16076 0.16096 Eigenvalues --- 0.16114 0.16211 0.16274 0.16446 0.16614 Eigenvalues --- 0.17084 0.18034 0.19390 0.22855 0.23023 Eigenvalues --- 0.23413 0.24093 0.24978 0.26956 0.28550 Eigenvalues --- 0.28591 0.28854 0.29619 0.30684 0.36079 Eigenvalues --- 0.37017 0.37145 0.37199 0.37215 0.37225 Eigenvalues --- 0.37227 0.37229 0.37231 0.37232 0.37233 Eigenvalues --- 0.37234 0.37236 0.37239 0.37244 0.37246 Eigenvalues --- 0.37280 0.37294 0.37306 0.37319 0.37354 Eigenvalues --- 0.37370 0.37397 0.37516 0.37686 0.38694 Eigenvalues --- 0.40896 0.41865 0.44463 0.51466 0.55843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.11018974D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.91435 -4.51316 0.59613 1.55059 -0.54792 Iteration 1 RMS(Cart)= 0.00691933 RMS(Int)= 0.00009226 Iteration 2 RMS(Cart)= 0.00009593 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76543 0.00001 0.00050 -0.00014 0.00035 4.76578 R2 4.73494 0.00002 -0.00089 -0.00005 -0.00094 4.73400 R3 3.96362 0.00000 -0.00008 0.00002 -0.00006 3.96356 R4 3.93849 -0.00004 0.00026 -0.00015 0.00011 3.93860 R5 4.73584 0.00010 0.00174 0.00006 0.00181 4.73765 R6 4.77602 -0.00006 -0.00013 -0.00023 -0.00036 4.77565 R7 3.96453 0.00000 0.00009 0.00001 0.00010 3.96463 R8 3.92500 -0.00005 -0.00103 0.00002 -0.00102 3.92398 R9 2.07874 0.00001 -0.00007 0.00003 -0.00004 2.07870 R10 2.07887 -0.00001 0.00012 -0.00002 0.00010 2.07897 R11 2.07605 0.00000 -0.00012 0.00002 -0.00011 2.07595 R12 2.07894 0.00000 0.00001 -0.00001 0.00000 2.07894 R13 2.07806 0.00001 0.00006 0.00000 0.00006 2.07812 R14 2.07581 0.00000 0.00001 0.00001 0.00002 2.07583 R15 2.74017 -0.00001 -0.00014 0.00001 -0.00013 2.74005 R16 2.74308 -0.00004 -0.00032 0.00009 -0.00023 2.74284 R17 2.74327 0.00008 -0.00008 0.00009 0.00001 2.74328 R18 2.73954 -0.00008 0.00005 -0.00002 0.00004 2.73958 R19 2.07045 0.00000 0.00002 0.00000 0.00002 2.07047 R20 2.06287 0.00000 0.00003 0.00000 0.00003 2.06290 R21 2.87502 0.00000 0.00003 0.00000 0.00002 2.87504 R22 2.06778 0.00000 -0.00001 0.00001 0.00000 2.06778 R23 2.06944 0.00000 0.00001 -0.00001 0.00000 2.06945 R24 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R25 2.06360 -0.00001 0.00000 -0.00001 -0.00001 2.06358 R26 2.06991 -0.00003 -0.00004 0.00000 -0.00004 2.06987 R27 2.87418 -0.00001 0.00005 -0.00001 0.00003 2.87421 R28 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R29 2.06940 0.00000 -0.00003 0.00001 -0.00001 2.06939 R30 2.06779 0.00000 0.00000 0.00000 0.00000 2.06779 R31 2.06433 0.00001 -0.00004 0.00000 -0.00003 2.06430 R32 2.07001 0.00002 0.00003 -0.00001 0.00002 2.07003 R33 2.87579 0.00001 -0.00003 0.00002 -0.00001 2.87578 R34 2.06809 0.00000 -0.00002 0.00002 0.00000 2.06808 R35 2.06585 0.00000 0.00001 0.00001 0.00002 2.06587 R36 2.07016 0.00000 0.00001 -0.00002 0.00000 2.07016 R37 2.06982 0.00000 0.00002 -0.00002 0.00000 2.06982 R38 2.06684 0.00000 0.00003 -0.00001 0.00003 2.06687 R39 2.87481 0.00000 0.00010 -0.00006 0.00004 2.87485 R40 2.06865 0.00000 -0.00004 0.00000 -0.00004 2.06861 R41 2.06946 0.00000 -0.00001 0.00001 0.00000 2.06946 R42 2.06608 0.00001 0.00005 -0.00002 0.00003 2.06611 A1 1.51075 0.00003 0.00033 0.00002 0.00035 1.51110 A2 2.14960 0.00000 -0.00162 -0.00008 -0.00170 2.14790 A3 1.77867 -0.00001 0.00016 -0.00013 0.00002 1.77869 A4 2.25072 -0.00003 0.00107 0.00026 0.00132 2.25205 A5 1.72025 0.00003 0.00057 -0.00007 0.00050 1.72075 A6 1.95415 -0.00001 -0.00026 -0.00005 -0.00030 1.95384 A7 1.50846 0.00003 -0.00006 0.00002 -0.00005 1.50842 A8 2.23150 -0.00002 0.00056 -0.00010 0.00046 2.23195 A9 1.74227 0.00003 -0.00098 0.00004 -0.00094 1.74133 A10 2.17156 -0.00002 -0.00023 0.00012 -0.00010 2.17146 A11 1.80116 0.00001 0.00151 -0.00013 0.00138 1.80253 A12 1.92211 -0.00001 -0.00059 0.00002 -0.00057 1.92154 A13 1.58888 -0.00004 -0.00018 -0.00007 -0.00025 1.58863 A14 1.58680 -0.00001 0.00052 -0.00002 0.00049 1.58729 A15 1.98011 -0.00007 0.00046 -0.00010 0.00036 1.98048 A16 1.97783 0.00006 -0.00202 0.00026 -0.00176 1.97607 A17 1.95246 0.00001 0.00128 -0.00007 0.00122 1.95368 A18 1.85585 0.00001 0.00005 -0.00004 0.00001 1.85586 A19 1.84266 0.00002 0.00027 -0.00007 0.00020 1.84286 A20 1.84384 -0.00002 0.00002 0.00000 0.00003 1.84386 A21 1.98142 -0.00001 -0.00067 -0.00017 -0.00083 1.98059 A22 1.96589 0.00001 0.00112 0.00023 0.00135 1.96723 A23 1.96049 0.00002 -0.00027 -0.00008 -0.00035 1.96014 A24 1.85244 0.00000 0.00011 0.00006 0.00017 1.85261 A25 1.84331 0.00000 -0.00014 -0.00002 -0.00016 1.84315 A26 1.84976 -0.00001 -0.00017 -0.00003 -0.00020 1.84957 A27 2.21334 -0.00002 -0.00006 0.00002 -0.00003 2.21330 A28 2.04388 0.00005 -0.00016 -0.00004 -0.00020 2.04368 A29 2.01639 -0.00003 0.00003 -0.00002 0.00001 2.01639 A30 2.07256 -0.00003 0.00030 0.00000 0.00029 2.07285 A31 2.19354 -0.00004 -0.00023 -0.00004 -0.00026 2.19328 A32 2.01656 0.00006 0.00001 0.00004 0.00004 2.01660 A33 1.88982 0.00000 0.00006 -0.00009 -0.00003 1.88979 A34 1.83936 0.00000 -0.00008 0.00007 0.00000 1.83936 A35 1.95309 -0.00001 0.00027 -0.00003 0.00024 1.95333 A36 1.89267 0.00000 0.00000 -0.00001 0.00000 1.89267 A37 1.95013 0.00000 -0.00002 -0.00003 -0.00005 1.95008 A38 1.93432 0.00000 -0.00024 0.00008 -0.00016 1.93417 A39 1.95392 -0.00001 0.00012 0.00001 0.00014 1.95406 A40 1.91187 0.00000 -0.00014 0.00000 -0.00014 1.91172 A41 1.93191 0.00000 0.00006 -0.00002 0.00004 1.93195 A42 1.88306 0.00000 -0.00004 0.00000 -0.00004 1.88302 A43 1.89413 0.00000 -0.00002 0.00002 0.00000 1.89413 A44 1.88713 0.00000 0.00001 -0.00001 0.00000 1.88712 A45 1.83813 0.00000 -0.00015 0.00015 0.00000 1.83813 A46 1.89154 0.00000 0.00017 -0.00011 0.00006 1.89159 A47 1.95396 -0.00001 -0.00007 0.00002 -0.00005 1.95391 A48 1.88979 0.00000 0.00003 0.00000 0.00002 1.88981 A49 1.93281 0.00001 0.00002 -0.00004 -0.00002 1.93279 A50 1.95288 0.00000 0.00001 -0.00002 -0.00001 1.95287 A51 1.92897 0.00000 -0.00002 -0.00001 -0.00003 1.92894 A52 1.91130 0.00000 -0.00003 0.00005 0.00002 1.91132 A53 1.95556 0.00000 0.00004 -0.00001 0.00004 1.95560 A54 1.88938 0.00000 0.00001 0.00000 0.00001 1.88939 A55 1.89547 0.00001 -0.00001 -0.00002 -0.00003 1.89543 A56 1.88139 0.00000 0.00002 -0.00001 0.00000 1.88139 A57 1.83545 0.00000 -0.00018 0.00006 -0.00013 1.83532 A58 1.89365 -0.00001 -0.00001 -0.00006 -0.00007 1.89358 A59 1.95058 0.00004 0.00026 0.00000 0.00026 1.95083 A60 1.88042 0.00000 -0.00002 0.00000 -0.00002 1.88041 A61 1.94730 -0.00002 0.00002 -0.00001 0.00001 1.94730 A62 1.95123 -0.00001 -0.00008 0.00001 -0.00007 1.95116 A63 1.95339 0.00001 0.00014 0.00000 0.00014 1.95353 A64 1.92716 -0.00001 0.00012 -0.00002 0.00010 1.92726 A65 1.91246 0.00001 -0.00009 -0.00003 -0.00011 1.91235 A66 1.89300 0.00000 -0.00006 0.00006 0.00001 1.89301 A67 1.87797 -0.00001 -0.00011 0.00003 -0.00007 1.87790 A68 1.89845 0.00000 -0.00002 -0.00005 -0.00007 1.89837 A69 1.89467 0.00000 0.00003 -0.00001 0.00002 1.89468 A70 1.83967 0.00001 0.00018 -0.00005 0.00013 1.83980 A71 1.94960 -0.00005 -0.00020 -0.00003 -0.00023 1.94938 A72 1.87645 -0.00001 -0.00012 0.00006 -0.00006 1.87639 A73 1.95511 0.00002 0.00010 0.00001 0.00011 1.95522 A74 1.94309 0.00002 0.00002 0.00001 0.00003 1.94313 A75 1.94917 0.00000 -0.00002 -0.00002 -0.00004 1.94913 A76 1.91259 0.00000 0.00007 0.00000 0.00007 1.91266 A77 1.93055 -0.00002 -0.00023 0.00002 -0.00021 1.93034 A78 1.88042 0.00000 0.00009 -0.00002 0.00007 1.88050 A79 1.89504 0.00001 0.00016 -0.00002 0.00013 1.89517 A80 1.89460 0.00001 -0.00006 0.00004 -0.00002 1.89458 D1 -0.29653 0.00002 0.00103 -0.00009 0.00094 -0.29559 D2 2.06823 0.00001 0.00180 0.00023 0.00202 2.07025 D3 -2.00756 -0.00002 0.00038 -0.00002 0.00036 -2.00720 D4 0.29395 -0.00001 -0.00089 0.00010 -0.00079 0.29316 D5 -1.99250 -0.00002 0.00042 0.00003 0.00045 -1.99205 D6 2.06614 -0.00002 -0.00071 -0.00003 -0.00073 2.06540 D7 1.17838 -0.00002 -0.02582 -0.00485 -0.03067 1.14771 D8 -2.99883 -0.00003 -0.02533 -0.00472 -0.03005 -3.02888 D9 -0.91158 -0.00003 -0.02495 -0.00465 -0.02960 -0.94119 D10 -3.08269 -0.00001 -0.02603 -0.00462 -0.03065 -3.11334 D11 -0.97671 -0.00001 -0.02554 -0.00450 -0.03004 -1.00675 D12 1.11053 -0.00001 -0.02516 -0.00443 -0.02959 1.08094 D13 -0.95027 0.00001 -0.02436 -0.00454 -0.02890 -0.97917 D14 1.15570 0.00000 -0.02387 -0.00441 -0.02828 1.12742 D15 -3.04024 0.00001 -0.02349 -0.00434 -0.02783 -3.06807 D16 1.88355 0.00001 0.00008 -0.00008 0.00000 1.88355 D17 -1.41381 0.00002 -0.00141 -0.00041 -0.00182 -1.41563 D18 0.34302 -0.00002 -0.00040 -0.00007 -0.00047 0.34255 D19 -2.95433 -0.00002 -0.00190 -0.00040 -0.00229 -2.95662 D20 -2.07029 -0.00001 -0.00203 -0.00031 -0.00234 -2.07263 D21 0.91554 0.00000 -0.00353 -0.00064 -0.00416 0.91138 D22 0.29395 -0.00001 -0.00106 0.00010 -0.00096 0.29299 D23 -2.00946 0.00001 -0.00102 -0.00003 -0.00105 -2.01051 D24 2.08796 0.00001 0.00049 -0.00004 0.00045 2.08842 D25 -0.29589 0.00001 0.00097 -0.00009 0.00088 -0.29501 D26 2.05396 0.00000 0.00154 -0.00014 0.00140 2.05536 D27 -2.02836 -0.00002 0.00204 -0.00014 0.00190 -2.02646 D28 3.00031 -0.00001 0.00127 0.00192 0.00319 3.00350 D29 -1.16426 -0.00001 0.00013 0.00199 0.00212 -1.16214 D30 0.91799 0.00002 -0.00033 0.00212 0.00179 0.91978 D31 0.97730 0.00000 0.00101 0.00186 0.00287 0.98017 D32 3.09592 0.00000 -0.00013 0.00193 0.00180 3.09772 D33 -1.10502 0.00002 -0.00059 0.00206 0.00147 -1.10355 D34 -1.17102 0.00001 -0.00043 0.00192 0.00149 -1.16953 D35 0.94759 0.00000 -0.00157 0.00199 0.00042 0.94802 D36 3.02984 0.00003 -0.00203 0.00213 0.00010 3.02994 D37 2.47025 -0.00002 0.00181 -0.00141 0.00040 2.47064 D38 -0.63485 -0.00002 -0.00081 -0.00146 -0.00228 -0.63713 D39 -2.26647 0.00001 0.00177 -0.00141 0.00036 -2.26611 D40 0.91162 0.00002 -0.00085 -0.00146 -0.00231 0.90931 D41 0.08581 -0.00001 0.00220 -0.00133 0.00087 0.08668 D42 -3.01928 -0.00001 -0.00042 -0.00138 -0.00181 -3.02109 D43 -2.63347 0.00000 -0.00041 -0.00037 -0.00078 -2.63425 D44 -0.61103 0.00001 -0.00042 -0.00038 -0.00080 -0.61183 D45 1.49280 0.00001 -0.00061 -0.00025 -0.00086 1.49194 D46 0.66177 -0.00001 0.00108 -0.00005 0.00103 0.66279 D47 2.68421 0.00000 0.00107 -0.00006 0.00101 2.68522 D48 -1.49515 -0.00001 0.00088 0.00007 0.00095 -1.49420 D49 -2.35681 -0.00001 0.00063 -0.00020 0.00043 -2.35637 D50 -0.35064 -0.00001 0.00059 -0.00016 0.00044 -0.35020 D51 1.76207 -0.00001 0.00062 -0.00018 0.00043 1.76250 D52 0.64671 0.00000 -0.00070 -0.00048 -0.00118 0.64553 D53 2.65288 0.00000 -0.00074 -0.00044 -0.00118 2.65170 D54 -1.51760 0.00000 -0.00071 -0.00047 -0.00118 -1.51877 D55 0.45965 0.00001 -0.00315 -0.00016 -0.00330 0.45635 D56 2.47895 0.00001 -0.00311 -0.00014 -0.00325 2.47570 D57 -1.64204 0.00001 -0.00303 -0.00022 -0.00325 -1.64530 D58 -2.71480 0.00001 -0.00079 -0.00011 -0.00090 -2.71570 D59 -0.69549 0.00001 -0.00076 -0.00009 -0.00085 -0.69634 D60 1.46669 0.00000 -0.00068 -0.00017 -0.00085 1.46584 D61 0.42193 0.00000 0.00144 0.00041 0.00185 0.42378 D62 2.43010 -0.00001 0.00132 0.00042 0.00174 2.43184 D63 -1.69377 0.00000 0.00139 0.00039 0.00178 -1.69199 D64 -2.68420 0.00000 -0.00111 0.00036 -0.00075 -2.68495 D65 -0.67603 0.00000 -0.00122 0.00036 -0.00086 -0.67689 D66 1.48329 0.00000 -0.00116 0.00034 -0.00082 1.48246 D67 1.05535 0.00000 0.00003 -0.00010 -0.00007 1.05528 D68 -3.13975 0.00000 -0.00004 -0.00009 -0.00013 -3.13988 D69 -1.06041 0.00000 -0.00007 -0.00012 -0.00019 -1.06061 D70 -1.06722 0.00000 -0.00022 0.00005 -0.00017 -1.06739 D71 1.02086 0.00000 -0.00029 0.00006 -0.00023 1.02064 D72 3.10020 0.00000 -0.00033 0.00003 -0.00029 3.09990 D73 3.10297 0.00000 -0.00005 0.00002 -0.00002 3.10294 D74 -1.09214 0.00000 -0.00012 0.00004 -0.00008 -1.09222 D75 0.98720 0.00000 -0.00015 0.00000 -0.00015 0.98705 D76 1.05314 0.00000 -0.00051 0.00021 -0.00030 1.05285 D77 3.13310 0.00000 -0.00053 0.00024 -0.00030 3.13281 D78 -1.06341 0.00000 -0.00051 0.00025 -0.00026 -1.06367 D79 -0.99250 0.00001 -0.00028 0.00003 -0.00025 -0.99275 D80 1.08746 0.00000 -0.00031 0.00006 -0.00025 1.08721 D81 -3.10905 0.00000 -0.00028 0.00007 -0.00021 -3.10926 D82 -3.10264 0.00000 -0.00034 0.00007 -0.00027 -3.10291 D83 -1.02268 -0.00001 -0.00036 0.00010 -0.00027 -1.02295 D84 1.06399 -0.00001 -0.00034 0.00011 -0.00023 1.06376 D85 -1.09876 0.00000 -0.00084 0.00068 -0.00017 -1.09893 D86 1.01190 0.00000 -0.00074 0.00074 0.00001 1.01191 D87 3.10265 0.00000 -0.00075 0.00065 -0.00009 3.10255 D88 3.13488 -0.00001 -0.00079 0.00061 -0.00018 3.13470 D89 -1.03764 -0.00001 -0.00069 0.00068 -0.00001 -1.03765 D90 1.05310 -0.00001 -0.00070 0.00059 -0.00011 1.05300 D91 1.02774 0.00001 -0.00073 0.00061 -0.00012 1.02762 D92 3.13840 0.00001 -0.00062 0.00068 0.00005 3.13846 D93 -1.05403 0.00001 -0.00063 0.00059 -0.00004 -1.05408 D94 1.09298 0.00000 0.00007 -0.00022 -0.00015 1.09283 D95 -3.10795 0.00000 0.00022 -0.00025 -0.00004 -3.10799 D96 -1.01977 0.00000 0.00005 -0.00019 -0.00014 -1.01991 D97 -1.03695 0.00001 0.00011 -0.00019 -0.00008 -1.03703 D98 1.04531 0.00001 0.00025 -0.00023 0.00003 1.04534 D99 3.13349 0.00001 0.00008 -0.00016 -0.00008 3.13341 D100 -3.13874 -0.00001 0.00019 -0.00029 -0.00011 -3.13885 D101 -1.05649 0.00000 0.00033 -0.00032 0.00001 -1.05648 D102 1.03170 -0.00001 0.00016 -0.00026 -0.00010 1.03160 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.057978 0.001800 NO RMS Displacement 0.006919 0.001200 NO Predicted change in Energy=-5.540596D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.241910 -2.409486 0.221793 2 12 0 -2.961440 -0.132187 -0.315900 3 17 0 -0.460357 0.032977 -0.367153 4 17 0 -2.634832 -2.292655 0.953857 5 6 0 -4.301741 0.114767 -1.910945 6 1 0 -5.339732 -0.144351 -1.655151 7 1 0 -4.326755 1.143046 -2.301239 8 1 0 -4.041367 -0.521178 -2.768021 9 6 0 0.689098 -3.810029 -1.031565 10 8 0 0.662262 -2.320504 2.097565 11 8 0 -3.374845 1.244105 1.183000 12 6 0 0.042932 -2.613784 3.375388 13 1 0 0.540909 -2.013049 4.144527 14 1 0 -0.988959 -2.269802 3.282891 15 6 0 0.090629 -4.098944 3.702043 16 1 0 1.117537 -4.472222 3.760734 17 1 0 -0.387647 -4.276260 4.671096 18 1 0 -0.446949 -4.678237 2.946320 19 6 0 -4.537764 2.101604 1.042682 20 1 0 -5.229573 1.547374 0.404955 21 1 0 -4.999892 2.220908 2.028556 22 6 0 -4.183792 3.441682 0.416393 23 1 0 -3.760819 3.298540 -0.581545 24 1 0 -5.088500 4.051304 0.321274 25 1 0 -3.465477 4.001593 1.022904 26 6 0 -2.573768 1.466597 2.370632 27 1 0 -1.568636 1.132098 2.103956 28 1 0 -2.527224 2.544246 2.561505 29 6 0 -3.117731 0.703436 3.569613 30 1 0 -4.122068 1.038831 3.846186 31 1 0 -3.157535 -0.367571 3.354046 32 1 0 -2.464834 0.864904 4.434329 33 6 0 2.099890 -2.123289 2.129767 34 1 0 2.530939 -2.818869 2.857814 35 1 0 2.456358 -2.420757 1.139458 36 6 0 2.462443 -0.678208 2.437432 37 1 0 2.110613 -0.375335 3.428777 38 1 0 3.551117 -0.561024 2.419459 39 1 0 2.027857 -0.005691 1.692955 40 1 0 1.767138 -3.633407 -1.161636 41 1 0 0.590459 -4.841394 -0.662947 42 1 0 0.265172 -3.809379 -2.044949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.587624 0.000000 3 Cl 2.521944 2.507054 0.000000 4 Cl 2.505123 2.527167 3.447024 0.000000 5 C 5.234754 2.097990 4.140798 4.096505 0.000000 6 H 5.885706 2.729472 5.049622 4.328812 1.099999 7 H 5.972615 2.726147 4.463404 5.026161 1.100142 8 H 5.190430 2.707481 4.346824 4.355323 1.098544 9 C 2.097427 5.231168 4.065880 4.158465 6.409821 10 O 2.084219 4.872859 3.588033 3.489939 6.829350 11 O 4.907945 2.076483 3.516254 3.620607 3.421554 12 C 3.173016 5.367511 4.611427 3.624549 7.366579 13 H 4.019678 5.974905 5.054108 4.510420 8.040373 14 H 3.154031 4.627242 4.347991 2.851985 6.605802 15 C 3.882910 6.418266 5.825350 4.271223 8.279729 16 H 4.315910 7.217541 6.310785 5.168109 9.087188 17 H 4.827254 6.976236 6.630140 4.775186 8.827486 18 H 3.551383 6.134436 5.759759 3.801019 7.837431 19 C 6.283163 3.052927 4.784568 4.789420 3.567512 20 H 6.369228 2.912900 5.063098 4.666883 2.876913 21 H 6.880649 3.897283 5.579770 5.207757 4.521384 22 C 7.057794 3.847458 5.108539 5.964123 4.061868 23 H 6.753490 3.532628 4.647893 5.906502 3.492321 24 H 8.077198 4.736240 6.167705 6.831285 4.593268 25 H 7.220464 4.374310 5.168454 6.349197 4.941075 26 C 5.007902 3.150215 3.743960 4.017830 4.810950 27 H 4.224400 3.064967 2.922795 3.766754 4.962283 28 H 5.936024 3.953644 4.376694 5.098208 5.390184 29 C 5.400789 3.977423 4.796798 4.006486 5.637812 30 H 6.331093 4.476751 5.672045 4.655774 5.833587 31 H 4.741445 3.682711 4.613299 3.120910 5.409435 32 H 5.780007 4.879086 5.269180 4.702421 6.648266 33 C 3.034189 5.963458 4.175998 4.881500 7.894119 34 H 3.847712 6.888900 5.242260 5.530564 8.833617 35 H 2.850068 6.058725 4.098526 5.096182 7.836181 36 C 3.901270 6.107166 4.112693 5.548842 8.080308 37 H 4.467312 6.309314 4.602791 5.685120 8.358894 38 H 4.757479 7.076686 4.920363 6.588817 8.993134 39 H 3.618618 5.380017 3.230596 5.245678 7.284670 40 H 2.729127 5.944178 4.362947 5.064609 7.172277 41 H 2.718415 5.908727 4.995118 4.417310 7.074931 42 H 2.712002 5.188677 4.255008 4.438841 6.022754 6 7 8 9 10 6 H 0.000000 7 H 1.760949 0.000000 8 H 1.751065 1.751848 0.000000 9 C 7.083279 7.162667 6.017401 0.000000 10 O 7.405569 7.499063 7.002544 3.465669 0.000000 11 O 3.720711 3.613346 4.378474 6.853042 5.462700 12 C 7.770295 8.089007 7.668244 4.611915 1.449970 13 H 8.468190 8.671966 8.426520 5.481152 2.073477 14 H 6.915998 7.346490 6.999172 4.878801 2.033248 15 C 8.592273 9.112142 8.469682 4.780029 2.462511 16 H 9.474102 9.895406 9.211388 4.856767 2.757407 17 H 9.034225 9.669483 9.098943 5.822121 3.398580 18 H 8.103640 8.745119 7.928093 4.227051 2.740372 19 C 3.600801 3.484992 4.652617 8.159043 6.907103 20 H 2.667978 2.881328 3.969700 8.111474 7.248387 21 H 4.390858 4.512430 5.607580 8.837485 7.258730 22 C 4.299665 3.562259 5.085767 8.856011 7.714490 23 H 3.936888 2.814922 4.410173 8.398573 7.636421 24 H 4.644663 3.989461 5.616745 9.849434 8.765067 25 H 5.279551 4.468000 5.929437 9.083104 7.626404 26 C 5.143213 5.000403 5.701828 7.075593 4.988846 27 H 5.475525 5.197412 5.708229 6.273234 4.110645 28 H 5.737503 5.371029 6.331927 7.976947 5.835568 29 C 5.740573 6.010149 6.520612 7.485596 5.059593 30 H 5.757373 6.151715 6.796166 8.393522 6.101853 31 H 5.468443 5.969195 6.187443 6.773528 4.470295 32 H 6.809215 6.993711 7.502035 7.853552 5.038453 33 C 8.578448 8.461945 8.016864 3.850902 1.451449 34 H 9.458718 9.452013 8.951234 4.416111 2.078052 35 H 8.588997 8.399387 7.816470 3.125160 2.036370 36 C 8.826561 8.477333 8.331923 4.998699 2.460345 37 H 9.022600 8.750901 8.733179 5.806244 2.766500 38 H 9.788936 9.340755 9.195507 5.536854 3.397774 39 H 8.093850 7.593041 7.549934 4.867060 2.717889 40 H 7.932507 7.826157 6.782711 1.100129 3.683322 41 H 7.629800 7.916850 6.674534 1.099692 3.739047 42 H 6.708153 6.758549 5.466385 1.098482 4.419825 11 12 13 14 15 11 O 0.000000 12 C 5.600988 0.000000 13 H 5.891759 1.095645 0.000000 14 H 4.738094 1.091640 1.774496 0.000000 15 C 6.848595 1.521406 2.179335 2.164939 0.000000 16 H 7.713793 2.181068 2.554863 3.084852 1.094222 17 H 7.180849 2.151298 2.502322 2.512880 1.095104 18 H 6.837836 2.164728 3.084605 2.491509 1.093475 19 C 1.451679 6.975612 7.234965 6.059846 8.181749 20 H 2.034046 7.344250 7.743350 6.390317 8.429486 21 H 2.076027 7.114652 7.287263 6.150399 8.285801 22 C 2.464026 7.955471 8.122553 7.144565 9.269693 23 H 2.735562 8.067306 8.309850 7.322807 9.375796 24 H 3.399934 8.948888 9.115036 8.095294 10.231301 25 H 2.763618 7.848970 7.872203 7.111334 9.243505 26 C 1.449723 4.950370 4.995583 4.159869 6.312441 27 H 2.030541 4.271454 4.301867 3.646756 5.715841 28 H 2.075838 5.820085 5.717372 5.105068 7.230903 29 C 2.460559 4.586007 4.592980 3.667972 5.777021 30 H 2.773634 5.559718 5.580890 4.591375 6.645624 31 H 2.712594 3.910105 4.124433 2.885528 4.959317 32 H 3.397508 4.417184 4.171461 3.651081 5.630845 33 C 6.496801 2.454228 2.549869 3.300325 3.226824 34 H 7.361456 2.549534 2.503037 3.587736 2.882087 35 H 6.887382 3.295644 3.586866 4.060456 3.870378 36 C 6.272385 3.237322 2.896251 3.893604 4.350423 37 H 6.144619 3.047755 2.378734 3.635606 4.245029 38 H 7.263351 4.175523 3.761063 4.927244 5.112424 39 H 5.568772 3.684109 3.500101 4.093320 4.954191 40 H 7.465080 4.959547 5.681951 5.404564 5.165537 41 H 7.494294 4.644371 5.577974 4.967623 4.455805 42 H 7.014775 5.555078 6.450771 5.685861 5.756929 16 17 18 19 20 16 H 0.000000 17 H 1.769954 0.000000 18 H 1.775762 1.771992 0.000000 19 C 9.087652 8.430065 8.144007 0.000000 20 H 9.369236 8.692463 8.251682 1.092001 0.000000 21 H 9.231542 8.394583 8.316837 1.095328 1.772704 22 C 10.095473 9.595824 9.289651 1.520968 2.163837 23 H 10.150787 9.815606 9.330409 2.162039 2.489378 24 H 11.090323 10.505584 10.229357 2.150598 2.509297 25 H 10.015252 9.555375 9.388850 2.181777 3.084978 26 C 7.129353 6.561377 6.527922 2.454377 3.305104 27 H 6.431861 6.102071 5.977270 3.298782 4.057280 28 H 7.997078 7.453018 7.525948 2.558325 3.598215 29 C 6.690400 5.784808 6.040197 3.218189 3.897071 30 H 7.604766 6.548020 6.855736 3.026867 3.650651 31 H 5.940522 4.968376 5.108362 3.652979 4.081359 32 H 6.463128 5.549985 6.083785 4.162900 4.934106 33 C 3.023666 4.157099 3.698771 7.942916 8.376739 34 H 2.355110 3.732308 3.511823 8.801835 9.236132 35 H 3.587762 4.899359 4.097579 8.329396 8.680961 36 C 4.237268 5.104728 4.972300 7.659998 8.261434 37 H 4.228578 4.796026 5.028802 7.485291 8.168148 38 H 4.797791 5.864018 5.763121 8.626418 9.252248 39 H 5.005426 5.739489 5.433993 6.926104 7.532678 40 H 5.035406 6.251169 4.782171 8.803474 8.845827 41 H 4.470241 5.452346 3.758942 8.798469 8.708016 42 H 5.905239 6.763831 5.116131 8.218355 8.055374 21 22 23 24 25 21 H 0.000000 22 C 2.180683 0.000000 23 H 3.083702 1.093287 0.000000 24 H 2.504598 1.095073 1.773266 0.000000 25 H 2.556678 1.094227 1.776449 1.768886 0.000000 26 C 2.563607 3.211260 3.671574 4.147825 3.006281 27 H 3.600654 3.875705 4.087916 4.908071 3.605646 28 H 2.550033 2.855016 3.459694 3.721558 2.317644 29 C 2.867073 4.310136 4.937635 5.063976 4.181446 30 H 2.339159 4.188196 4.984134 4.736454 4.144876 31 H 3.442590 4.918680 5.412319 5.696734 4.961718 32 H 3.748735 5.073304 5.723737 5.827006 4.741090 33 C 8.324013 8.566750 8.431806 9.647237 8.349409 34 H 9.099474 9.499613 9.425396 10.568309 9.265129 35 H 8.827865 8.887215 8.621223 9.974060 8.736607 36 C 8.016140 8.076542 7.978580 9.157682 7.683858 37 H 7.698076 7.953842 8.003359 9.004384 7.485887 38 H 9.000650 8.936596 8.795833 10.015934 8.485307 39 H 7.379676 7.217934 7.042731 8.305616 6.832570 40 H 9.499632 9.378732 8.885195 10.404498 9.510295 41 H 9.400655 9.621215 9.230318 10.597138 9.873760 42 H 8.982132 8.856035 8.298955 9.800568 9.183722 26 27 28 29 30 26 C 0.000000 27 H 1.092380 0.000000 28 H 1.095412 1.767033 0.000000 29 C 1.521797 2.175223 2.180267 0.000000 30 H 2.181165 3.092584 2.541694 1.094383 0.000000 31 H 2.161495 2.517207 3.082871 1.093210 1.774962 32 H 2.152382 2.511016 2.516258 1.095483 1.767085 33 C 5.898167 4.904721 6.586537 6.106316 7.187340 34 H 6.682858 5.743253 7.378063 6.694831 7.753788 35 H 6.475297 5.454687 7.177016 6.836425 7.910171 36 C 5.474310 4.431480 5.941076 5.859106 6.949000 37 H 5.143521 4.190987 5.548482 5.340334 6.404717 38 H 6.451964 5.401673 6.827087 6.884421 7.966985 39 H 4.878711 3.794502 5.292005 5.522842 6.599167 40 H 7.571685 6.670946 8.394446 8.065660 9.032765 41 H 7.681515 6.928207 8.640875 7.900024 8.781642 42 H 7.442637 6.707791 8.329793 7.958193 8.801050 31 32 33 34 35 31 H 0.000000 32 H 1.779281 0.000000 33 C 5.676436 5.922584 0.000000 34 H 6.214004 6.404165 1.095302 0.000000 35 H 6.374619 6.772730 1.093741 1.765447 0.000000 36 C 5.702704 5.535960 1.521303 2.182623 2.172844 37 H 5.268684 4.846033 2.177816 2.544313 3.089381 38 H 6.776201 6.502664 2.151895 2.516105 2.509085 39 H 5.456965 5.334541 2.163380 3.086091 2.514462 40 H 7.437034 8.334219 3.636553 4.171671 2.690832 41 H 7.085110 8.238864 4.179202 4.500202 3.548200 42 H 7.260173 8.442920 4.861826 5.491074 4.107312 36 37 38 39 40 36 C 0.000000 37 H 1.094661 0.000000 38 H 1.095110 1.768688 0.000000 39 H 1.093339 1.776672 1.776661 0.000000 40 H 4.708496 5.639583 5.044438 4.623526 0.000000 41 H 5.518042 6.244898 6.048826 5.567801 1.758550 42 H 5.892705 6.720118 6.424966 5.616674 1.751317 41 42 41 H 0.000000 42 H 1.755220 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.744087 -1.305209 0.006659 2 12 0 -1.833948 -1.141529 0.211387 3 17 0 -0.144189 -0.984321 -1.633964 4 17 0 0.090035 -0.720665 1.794971 5 6 0 -3.300829 -2.614828 0.492838 6 1 0 -3.827508 -2.530586 1.454873 7 1 0 -4.077255 -2.608335 -0.286541 8 1 0 -2.874147 -3.627008 0.477533 9 6 0 3.075595 -2.923297 -0.083240 10 8 0 2.733469 0.525317 -0.112764 11 8 0 -2.723536 0.726410 0.034690 12 6 0 2.746709 1.572803 0.889740 13 1 0 2.873277 2.534477 0.380227 14 1 0 1.754602 1.550948 1.344630 15 6 0 3.826705 1.343459 1.936490 16 1 0 4.827378 1.322983 1.494273 17 1 0 3.800862 2.153614 2.672855 18 1 0 3.660205 0.399713 2.463090 19 6 0 -4.158242 0.837816 0.225951 20 1 0 -4.428016 0.003984 0.877420 21 1 0 -4.363984 1.771646 0.760157 22 6 0 -4.915178 0.759232 -1.090946 23 1 0 -4.724613 -0.196707 -1.586064 24 1 0 -5.990568 0.838222 -0.899950 25 1 0 -4.636524 1.567601 -1.773752 26 6 0 -2.041045 1.958657 -0.308048 27 1 0 -1.149952 1.648079 -0.858313 28 1 0 -2.676150 2.528052 -0.995331 29 6 0 -1.680768 2.767509 0.929621 30 1 0 -2.569796 3.087668 1.481710 31 1 0 -1.050343 2.177919 1.600483 32 1 0 -1.133129 3.668563 0.632513 33 6 0 3.650419 0.709996 -1.222630 34 1 0 4.572631 1.161559 -0.841447 35 1 0 3.895991 -0.298418 -1.567688 36 6 0 3.026736 1.539097 -2.335273 37 1 0 2.781181 2.550695 -1.996668 38 1 0 3.733375 1.627913 -3.167161 39 1 0 2.113684 1.063710 -2.703694 40 1 0 3.711907 -2.917977 -0.980660 41 1 0 3.760056 -2.958262 0.776768 42 1 0 2.555727 -3.890898 -0.095345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4489240 0.1999724 0.1816809 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.3891650658 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8475 LenP2D= 22931. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.47D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000063 0.000053 Ang= 0.01 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003912813 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8475 LenP2D= 22931. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000003667 0.000034084 0.000025422 2 12 -0.000001296 -0.000055274 0.000037117 3 17 0.000053762 0.000009040 -0.000008830 4 17 -0.000060606 0.000019073 -0.000016411 5 6 0.000083723 0.000131404 -0.000023382 6 1 -0.000009298 -0.000024109 0.000045330 7 1 -0.000045819 -0.000041726 -0.000041901 8 1 -0.000004212 -0.000031236 0.000011028 9 6 0.000001617 -0.000004901 0.000012925 10 8 -0.000017624 -0.000052862 -0.000089067 11 8 0.000057225 -0.000044432 0.000146706 12 6 -0.000008537 0.000038010 0.000016232 13 1 -0.000000108 -0.000001246 0.000001710 14 1 0.000004683 -0.000000801 -0.000001146 15 6 -0.000010421 -0.000003951 0.000000885 16 1 0.000004743 0.000009576 -0.000004533 17 1 0.000001306 -0.000006375 0.000001429 18 1 0.000000060 0.000000699 0.000003468 19 6 -0.000101782 0.000086985 -0.000050882 20 1 0.000010989 -0.000012593 0.000013248 21 1 0.000021536 0.000005450 -0.000004107 22 6 0.000027153 -0.000026583 -0.000002792 23 1 -0.000008024 0.000003147 -0.000003110 24 1 -0.000006865 -0.000001407 0.000000632 25 1 -0.000006539 -0.000000947 0.000001712 26 6 -0.000079344 -0.000035045 -0.000111047 27 1 0.000024669 0.000001421 0.000009305 28 1 0.000017676 0.000004947 0.000005070 29 6 0.000013786 -0.000004991 0.000027088 30 1 0.000002780 0.000001076 -0.000000593 31 1 0.000000712 0.000003272 -0.000005603 32 1 -0.000002275 0.000002379 0.000004085 33 6 0.000068271 0.000008490 0.000005667 34 1 -0.000010096 0.000006827 0.000002437 35 1 -0.000004620 -0.000008258 0.000005382 36 6 -0.000006329 -0.000006683 -0.000016099 37 1 -0.000003056 0.000006241 0.000004591 38 1 -0.000003328 -0.000002091 -0.000005059 39 1 -0.000002950 0.000002176 0.000007040 40 1 -0.000006554 0.000010419 -0.000007972 41 1 0.000009905 -0.000001587 0.000004185 42 1 -0.000008581 -0.000017620 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146706 RMS 0.000033253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123931 RMS 0.000018603 Search for a local minimum. Step number 40 out of a maximum of 50 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 31 32 33 34 35 36 37 38 39 40 DE= -2.42D-06 DEPred=-5.54D-08 R= 4.36D+01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 2.5227D+00 2.6869D-01 Trust test= 4.36D+01 RLast= 8.96D-02 DXMaxT set to 1.50D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00061 0.00244 0.00246 0.00273 Eigenvalues --- 0.00292 0.00342 0.00411 0.00673 0.00830 Eigenvalues --- 0.01139 0.01385 0.01423 0.01640 0.01749 Eigenvalues --- 0.02039 0.03861 0.04171 0.04430 0.04477 Eigenvalues --- 0.04782 0.05042 0.05191 0.05298 0.05340 Eigenvalues --- 0.05372 0.05381 0.05391 0.05427 0.05443 Eigenvalues --- 0.05512 0.05531 0.05560 0.05613 0.05644 Eigenvalues --- 0.05662 0.05726 0.05899 0.06083 0.07901 Eigenvalues --- 0.09234 0.09691 0.09758 0.09794 0.09951 Eigenvalues --- 0.11071 0.11102 0.11253 0.11703 0.12117 Eigenvalues --- 0.12698 0.13016 0.13029 0.13233 0.13305 Eigenvalues --- 0.13878 0.14281 0.14921 0.15340 0.15575 Eigenvalues --- 0.15741 0.15917 0.15941 0.15980 0.15998 Eigenvalues --- 0.16005 0.16023 0.16038 0.16080 0.16094 Eigenvalues --- 0.16114 0.16199 0.16287 0.16527 0.16600 Eigenvalues --- 0.17065 0.18731 0.19395 0.22960 0.23126 Eigenvalues --- 0.23366 0.24088 0.25000 0.27175 0.28553 Eigenvalues --- 0.28612 0.28837 0.29634 0.30689 0.35935 Eigenvalues --- 0.37012 0.37116 0.37190 0.37212 0.37225 Eigenvalues --- 0.37228 0.37230 0.37231 0.37232 0.37233 Eigenvalues --- 0.37235 0.37235 0.37239 0.37245 0.37252 Eigenvalues --- 0.37277 0.37303 0.37306 0.37321 0.37357 Eigenvalues --- 0.37374 0.37461 0.37516 0.37703 0.38723 Eigenvalues --- 0.39918 0.41681 0.43919 0.51353 0.55870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.06325526D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.83880 -3.45239 1.12598 1.26170 -0.77409 Iteration 1 RMS(Cart)= 0.00860856 RMS(Int)= 0.00014266 Iteration 2 RMS(Cart)= 0.00014823 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76578 0.00000 0.00009 0.00009 0.00018 4.76596 R2 4.73400 0.00004 -0.00044 -0.00009 -0.00053 4.73347 R3 3.96356 0.00000 -0.00001 0.00000 -0.00001 3.96355 R4 3.93860 -0.00005 -0.00050 0.00000 -0.00050 3.93810 R5 4.73765 0.00003 0.00202 -0.00007 0.00195 4.73960 R6 4.77565 -0.00005 -0.00069 -0.00016 -0.00085 4.77481 R7 3.96463 0.00000 0.00006 0.00000 0.00006 3.96469 R8 3.92398 0.00001 -0.00110 0.00032 -0.00078 3.92320 R9 2.07870 0.00002 0.00004 0.00003 0.00007 2.07877 R10 2.07897 -0.00002 0.00000 -0.00001 -0.00001 2.07896 R11 2.07595 0.00001 -0.00006 0.00001 -0.00005 2.07589 R12 2.07894 0.00000 -0.00001 -0.00001 -0.00002 2.07892 R13 2.07812 0.00000 0.00006 0.00000 0.00006 2.07818 R14 2.07583 0.00000 0.00003 0.00001 0.00004 2.07587 R15 2.74005 0.00001 -0.00010 0.00004 -0.00006 2.73999 R16 2.74284 0.00004 -0.00003 0.00006 0.00003 2.74287 R17 2.74328 0.00009 0.00039 -0.00008 0.00031 2.74358 R18 2.73958 -0.00008 -0.00033 0.00004 -0.00029 2.73929 R19 2.07047 0.00000 -0.00001 0.00002 0.00001 2.07048 R20 2.06290 0.00000 0.00002 -0.00001 0.00001 2.06291 R21 2.87504 0.00000 0.00005 -0.00002 0.00003 2.87507 R22 2.06778 0.00000 0.00000 -0.00001 -0.00001 2.06777 R23 2.06945 0.00000 0.00000 0.00001 0.00001 2.06945 R24 2.06637 0.00000 -0.00001 0.00001 0.00000 2.06636 R25 2.06358 -0.00001 -0.00005 0.00000 -0.00005 2.06353 R26 2.06987 -0.00001 -0.00009 0.00002 -0.00007 2.06980 R27 2.87421 -0.00002 -0.00009 0.00002 -0.00007 2.87415 R28 2.06601 0.00000 -0.00001 0.00001 0.00000 2.06601 R29 2.06939 0.00000 0.00002 -0.00001 0.00001 2.06940 R30 2.06779 0.00000 -0.00003 0.00002 -0.00001 2.06778 R31 2.06430 0.00002 0.00004 0.00000 0.00004 2.06434 R32 2.07003 0.00001 0.00006 -0.00002 0.00004 2.07007 R33 2.87578 0.00002 0.00009 -0.00003 0.00006 2.87584 R34 2.06808 0.00000 0.00000 0.00000 -0.00001 2.06808 R35 2.06587 0.00000 0.00002 -0.00001 0.00001 2.06588 R36 2.07016 0.00000 -0.00002 0.00002 -0.00001 2.07016 R37 2.06982 -0.00001 -0.00001 -0.00001 -0.00002 2.06980 R38 2.06687 -0.00001 0.00000 0.00000 0.00001 2.06688 R39 2.87485 0.00000 -0.00002 0.00004 0.00003 2.87487 R40 2.06861 0.00001 -0.00002 0.00002 0.00000 2.06861 R41 2.06946 0.00000 -0.00001 0.00000 0.00000 2.06945 R42 2.06611 0.00000 0.00001 -0.00001 0.00000 2.06611 A1 1.51110 0.00002 0.00056 -0.00009 0.00047 1.51157 A2 2.14790 0.00001 -0.00165 0.00002 -0.00164 2.14626 A3 1.77869 -0.00001 -0.00030 -0.00001 -0.00031 1.77838 A4 2.25205 -0.00002 0.00157 0.00002 0.00159 2.25364 A5 1.72075 0.00002 0.00051 0.00011 0.00062 1.72137 A6 1.95384 -0.00001 -0.00052 -0.00003 -0.00056 1.95329 A7 1.50842 0.00003 0.00023 -0.00005 0.00018 1.50860 A8 2.23195 -0.00003 -0.00011 0.00027 0.00015 2.23211 A9 1.74133 0.00003 -0.00026 -0.00011 -0.00037 1.74096 A10 2.17146 -0.00001 -0.00029 -0.00018 -0.00047 2.17099 A11 1.80253 -0.00001 0.00119 0.00012 0.00130 1.80384 A12 1.92154 0.00000 -0.00043 -0.00004 -0.00047 1.92107 A13 1.58863 -0.00002 -0.00045 -0.00006 -0.00051 1.58812 A14 1.58729 -0.00002 0.00024 0.00000 0.00024 1.58753 A15 1.98048 -0.00008 -0.00040 -0.00023 -0.00063 1.97984 A16 1.97607 0.00012 -0.00049 0.00039 -0.00011 1.97596 A17 1.95368 -0.00003 0.00088 -0.00013 0.00075 1.95443 A18 1.85586 -0.00001 0.00002 -0.00001 0.00002 1.85587 A19 1.84286 0.00003 -0.00005 -0.00005 -0.00009 1.84276 A20 1.84386 -0.00003 0.00007 0.00002 0.00009 1.84395 A21 1.98059 -0.00001 -0.00094 -0.00016 -0.00110 1.97948 A22 1.96723 0.00000 0.00147 0.00018 0.00165 1.96888 A23 1.96014 0.00001 -0.00033 -0.00002 -0.00036 1.95978 A24 1.85261 0.00000 0.00019 0.00005 0.00024 1.85285 A25 1.84315 0.00000 -0.00018 0.00000 -0.00018 1.84297 A26 1.84957 -0.00001 -0.00024 -0.00004 -0.00028 1.84929 A27 2.21330 -0.00002 0.00001 -0.00002 -0.00002 2.21329 A28 2.04368 0.00003 -0.00022 0.00007 -0.00015 2.04353 A29 2.01639 -0.00001 0.00002 0.00003 0.00005 2.01645 A30 2.07285 -0.00004 0.00001 0.00007 0.00008 2.07293 A31 2.19328 -0.00002 -0.00027 0.00001 -0.00026 2.19302 A32 2.01660 0.00005 0.00034 -0.00010 0.00024 2.01684 A33 1.88979 0.00001 -0.00006 0.00013 0.00007 1.88987 A34 1.83936 0.00000 0.00006 -0.00008 -0.00003 1.83933 A35 1.95333 -0.00002 0.00015 0.00000 0.00015 1.95348 A36 1.89267 0.00000 0.00003 -0.00004 0.00000 1.89266 A37 1.95008 0.00000 -0.00007 0.00006 -0.00001 1.95007 A38 1.93417 0.00000 -0.00010 -0.00008 -0.00018 1.93399 A39 1.95406 -0.00002 0.00006 -0.00010 -0.00004 1.95402 A40 1.91172 0.00001 -0.00006 0.00007 0.00001 1.91173 A41 1.93195 0.00000 0.00002 0.00003 0.00005 1.93199 A42 1.88302 0.00000 -0.00002 0.00001 -0.00001 1.88301 A43 1.89413 0.00001 0.00002 0.00000 0.00002 1.89415 A44 1.88712 -0.00001 -0.00002 0.00000 -0.00002 1.88710 A45 1.83813 -0.00001 -0.00008 -0.00015 -0.00022 1.83790 A46 1.89159 0.00000 -0.00008 0.00007 -0.00002 1.89158 A47 1.95391 0.00000 -0.00010 -0.00006 -0.00016 1.95375 A48 1.88981 0.00000 0.00016 0.00001 0.00016 1.88998 A49 1.93279 0.00001 0.00006 0.00008 0.00014 1.93293 A50 1.95287 0.00000 0.00003 0.00005 0.00009 1.95296 A51 1.92894 0.00001 0.00005 0.00002 0.00007 1.92902 A52 1.91132 -0.00001 -0.00007 -0.00001 -0.00008 1.91124 A53 1.95560 0.00000 0.00001 0.00000 0.00001 1.95561 A54 1.88939 0.00000 -0.00004 0.00001 -0.00003 1.88936 A55 1.89543 0.00000 0.00006 -0.00001 0.00004 1.89548 A56 1.88139 0.00000 -0.00002 -0.00001 -0.00002 1.88137 A57 1.83532 0.00001 -0.00004 0.00003 -0.00001 1.83532 A58 1.89358 0.00000 0.00007 0.00001 0.00008 1.89366 A59 1.95083 0.00001 0.00042 -0.00006 0.00035 1.95119 A60 1.88041 0.00000 -0.00019 -0.00001 -0.00020 1.88021 A61 1.94730 -0.00001 -0.00019 0.00007 -0.00013 1.94718 A62 1.95116 0.00000 -0.00008 -0.00003 -0.00011 1.95105 A63 1.95353 0.00000 0.00014 -0.00004 0.00010 1.95363 A64 1.92726 -0.00001 0.00004 0.00000 0.00003 1.92729 A65 1.91235 0.00001 -0.00008 0.00002 -0.00006 1.91229 A66 1.89301 0.00000 0.00001 -0.00001 0.00001 1.89301 A67 1.87790 0.00000 -0.00009 0.00002 -0.00007 1.87783 A68 1.89837 0.00000 -0.00003 0.00002 -0.00001 1.89836 A69 1.89468 0.00001 -0.00006 -0.00003 -0.00009 1.89459 A70 1.83980 0.00000 0.00001 0.00003 0.00005 1.83985 A71 1.94938 -0.00003 -0.00024 0.00001 -0.00023 1.94915 A72 1.87639 0.00000 0.00004 0.00004 0.00008 1.87647 A73 1.95522 0.00001 0.00019 -0.00009 0.00010 1.95531 A74 1.94313 0.00001 0.00006 0.00004 0.00010 1.94323 A75 1.94913 0.00000 -0.00003 0.00002 -0.00001 1.94912 A76 1.91266 0.00000 0.00007 -0.00001 0.00006 1.91272 A77 1.93034 0.00001 -0.00020 0.00011 -0.00008 1.93026 A78 1.88050 0.00000 0.00005 -0.00001 0.00004 1.88054 A79 1.89517 -0.00001 0.00008 -0.00009 -0.00001 1.89516 A80 1.89458 0.00000 0.00003 -0.00003 0.00000 1.89457 D1 -0.29559 0.00001 0.00102 -0.00032 0.00070 -0.29489 D2 2.07025 0.00000 0.00263 -0.00037 0.00226 2.07252 D3 -2.00720 -0.00002 0.00038 -0.00041 -0.00003 -2.00723 D4 0.29316 0.00000 -0.00084 0.00032 -0.00052 0.29265 D5 -1.99205 -0.00002 -0.00002 0.00038 0.00036 -1.99169 D6 2.06540 -0.00002 -0.00108 0.00030 -0.00078 2.06462 D7 1.14771 -0.00002 -0.03349 -0.00516 -0.03864 1.10907 D8 -3.02888 -0.00002 -0.03282 -0.00508 -0.03791 -3.06679 D9 -0.94119 -0.00002 -0.03233 -0.00502 -0.03735 -0.97854 D10 -3.11334 0.00000 -0.03279 -0.00528 -0.03807 3.13177 D11 -1.00675 0.00000 -0.03213 -0.00521 -0.03733 -1.04408 D12 1.08094 0.00000 -0.03163 -0.00515 -0.03678 1.04417 D13 -0.97917 0.00000 -0.03105 -0.00513 -0.03618 -1.01535 D14 1.12742 0.00000 -0.03039 -0.00505 -0.03544 1.09198 D15 -3.06807 0.00000 -0.02989 -0.00499 -0.03488 -3.10295 D16 1.88355 0.00000 -0.00046 -0.00084 -0.00129 1.88225 D17 -1.41563 0.00001 -0.00200 -0.00016 -0.00216 -1.41778 D18 0.34255 -0.00002 -0.00110 -0.00076 -0.00186 0.34069 D19 -2.95662 -0.00001 -0.00264 -0.00009 -0.00272 -2.95935 D20 -2.07263 -0.00001 -0.00313 -0.00085 -0.00398 -2.07661 D21 0.91138 0.00000 -0.00467 -0.00017 -0.00484 0.90654 D22 0.29299 0.00000 -0.00099 0.00032 -0.00067 0.29231 D23 -2.01051 0.00001 -0.00073 0.00045 -0.00029 -2.01080 D24 2.08842 0.00000 0.00026 0.00043 0.00069 2.08910 D25 -0.29501 0.00000 0.00096 -0.00033 0.00063 -0.29438 D26 2.05536 -0.00002 0.00084 -0.00012 0.00072 2.05608 D27 -2.02646 -0.00003 0.00120 -0.00021 0.00100 -2.02546 D28 3.00350 -0.00002 0.00340 0.00015 0.00354 3.00705 D29 -1.16214 -0.00001 0.00274 0.00026 0.00300 -1.15914 D30 0.91978 0.00002 0.00310 0.00046 0.00357 0.92335 D31 0.98017 -0.00002 0.00349 0.00013 0.00362 0.98379 D32 3.09772 -0.00001 0.00283 0.00025 0.00307 3.10079 D33 -1.10355 0.00003 0.00319 0.00045 0.00364 -1.09990 D34 -1.16953 0.00000 0.00242 0.00016 0.00258 -1.16695 D35 0.94802 0.00001 0.00176 0.00028 0.00203 0.95005 D36 3.02994 0.00004 0.00212 0.00048 0.00260 3.03254 D37 2.47064 -0.00002 -0.00013 0.00005 -0.00008 2.47056 D38 -0.63713 -0.00001 -0.00299 0.00064 -0.00236 -0.63949 D39 -2.26611 0.00001 0.00024 0.00000 0.00024 -2.26586 D40 0.90931 0.00002 -0.00262 0.00058 -0.00204 0.90727 D41 0.08668 -0.00001 0.00046 -0.00017 0.00029 0.08697 D42 -3.02109 0.00000 -0.00240 0.00041 -0.00199 -3.02307 D43 -2.63425 0.00000 -0.00093 0.00059 -0.00034 -2.63459 D44 -0.61183 0.00001 -0.00089 0.00057 -0.00032 -0.61215 D45 1.49194 0.00001 -0.00089 0.00042 -0.00047 1.49147 D46 0.66279 -0.00001 0.00061 -0.00008 0.00053 0.66332 D47 2.68522 -0.00001 0.00065 -0.00011 0.00055 2.68576 D48 -1.49420 -0.00001 0.00064 -0.00025 0.00039 -1.49381 D49 -2.35637 -0.00001 0.00012 -0.00051 -0.00039 -2.35677 D50 -0.35020 -0.00001 0.00015 -0.00047 -0.00032 -0.35052 D51 1.76250 -0.00001 0.00010 -0.00039 -0.00029 1.76221 D52 0.64553 0.00000 -0.00124 0.00008 -0.00116 0.64437 D53 2.65170 0.00000 -0.00121 0.00013 -0.00109 2.65062 D54 -1.51877 0.00000 -0.00127 0.00021 -0.00106 -1.51983 D55 0.45635 0.00002 -0.00299 0.00109 -0.00190 0.45445 D56 2.47570 0.00001 -0.00289 0.00106 -0.00183 2.47388 D57 -1.64530 0.00002 -0.00297 0.00113 -0.00184 -1.64714 D58 -2.71570 0.00001 -0.00043 0.00057 0.00014 -2.71556 D59 -0.69634 0.00001 -0.00032 0.00054 0.00022 -0.69613 D60 1.46584 0.00001 -0.00040 0.00060 0.00020 1.46604 D61 0.42378 -0.00001 0.00139 0.00003 0.00142 0.42520 D62 2.43184 -0.00001 0.00119 0.00003 0.00122 2.43306 D63 -1.69199 0.00000 0.00142 -0.00004 0.00138 -1.69061 D64 -2.68495 0.00000 -0.00139 0.00059 -0.00079 -2.68574 D65 -0.67689 0.00000 -0.00159 0.00060 -0.00099 -0.67788 D66 1.48246 0.00001 -0.00136 0.00053 -0.00083 1.48163 D67 1.05528 0.00000 -0.00050 0.00019 -0.00031 1.05497 D68 -3.13988 0.00000 -0.00053 0.00018 -0.00034 -3.14022 D69 -1.06061 0.00000 -0.00057 0.00024 -0.00034 -1.06095 D70 -1.06739 0.00000 -0.00048 -0.00002 -0.00050 -1.06789 D71 1.02064 0.00000 -0.00051 -0.00003 -0.00054 1.02010 D72 3.09990 0.00000 -0.00055 0.00002 -0.00053 3.09937 D73 3.10294 0.00000 -0.00040 0.00003 -0.00037 3.10258 D74 -1.09222 0.00000 -0.00043 0.00003 -0.00040 -1.09262 D75 0.98705 0.00000 -0.00048 0.00008 -0.00040 0.98666 D76 1.05285 0.00000 -0.00012 -0.00020 -0.00032 1.05253 D77 3.13281 0.00000 -0.00018 -0.00017 -0.00035 3.13246 D78 -1.06367 -0.00001 -0.00024 -0.00019 -0.00043 -1.06410 D79 -0.99275 0.00001 -0.00001 -0.00002 -0.00003 -0.99278 D80 1.08721 0.00001 -0.00006 0.00000 -0.00006 1.08715 D81 -3.10926 0.00000 -0.00012 -0.00002 -0.00014 -3.10940 D82 -3.10291 0.00000 -0.00027 -0.00012 -0.00039 -3.10330 D83 -1.02295 0.00000 -0.00033 -0.00010 -0.00043 -1.02338 D84 1.06376 -0.00001 -0.00039 -0.00011 -0.00051 1.06326 D85 -1.09893 0.00000 -0.00003 -0.00006 -0.00010 -1.09903 D86 1.01191 0.00000 0.00010 -0.00010 0.00000 1.01191 D87 3.10255 0.00000 0.00004 -0.00008 -0.00004 3.10252 D88 3.13470 -0.00001 -0.00013 -0.00011 -0.00023 3.13446 D89 -1.03765 -0.00001 0.00001 -0.00014 -0.00014 -1.03779 D90 1.05300 -0.00001 -0.00006 -0.00012 -0.00017 1.05282 D91 1.02762 0.00001 0.00030 -0.00011 0.00019 1.02781 D92 3.13846 0.00001 0.00044 -0.00015 0.00028 3.13874 D93 -1.05408 0.00001 0.00037 -0.00013 0.00025 -1.05383 D94 1.09283 0.00000 0.00028 0.00039 0.00067 1.09350 D95 -3.10799 0.00000 0.00038 0.00038 0.00076 -3.10723 D96 -1.01991 0.00000 0.00033 0.00041 0.00075 -1.01917 D97 -1.03703 0.00001 0.00041 0.00048 0.00089 -1.03614 D98 1.04534 0.00001 0.00050 0.00048 0.00098 1.04632 D99 3.13341 0.00001 0.00046 0.00051 0.00096 3.13438 D100 -3.13885 0.00000 0.00018 0.00047 0.00065 -3.13820 D101 -1.05648 0.00000 0.00028 0.00046 0.00074 -1.05574 D102 1.03160 0.00000 0.00023 0.00049 0.00072 1.03232 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.071421 0.001800 NO RMS Displacement 0.008608 0.001200 NO Predicted change in Energy=-5.032845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.241985 -2.409519 0.222120 2 12 0 -2.961656 -0.132512 -0.315424 3 17 0 -0.459571 0.033181 -0.366573 4 17 0 -2.635203 -2.293612 0.952402 5 6 0 -4.302233 0.114816 -1.910224 6 1 0 -5.340560 -0.141412 -1.652731 7 1 0 -4.325224 1.142582 -2.301978 8 1 0 -4.044574 -0.523073 -2.766640 9 6 0 0.692909 -3.806975 -1.031782 10 8 0 0.661857 -2.320422 2.097751 11 8 0 -3.374625 1.244399 1.182453 12 6 0 0.041896 -2.611944 3.375636 13 1 0 0.540722 -2.011621 4.144554 14 1 0 -0.989416 -2.266316 3.282775 15 6 0 0.086825 -4.096994 3.703261 16 1 0 1.113044 -4.472148 3.762000 17 1 0 -0.391577 -4.272767 4.672536 18 1 0 -0.452009 -4.675797 2.948060 19 6 0 -4.537566 2.102102 1.041890 20 1 0 -5.228586 1.548324 0.402963 21 1 0 -5.000549 2.220448 2.027438 22 6 0 -4.182834 3.442686 0.417201 23 1 0 -3.758614 3.300478 -0.580339 24 1 0 -5.087483 4.052310 0.321481 25 1 0 -3.465367 4.002133 1.025130 26 6 0 -2.574639 1.465322 2.370929 27 1 0 -1.569474 1.130301 2.104959 28 1 0 -2.527280 2.542802 2.562686 29 6 0 -3.119981 0.701804 3.569095 30 1 0 -4.124248 1.037706 3.845293 31 1 0 -3.160365 -0.369060 3.352902 32 1 0 -2.467532 0.862334 4.434323 33 6 0 2.099913 -2.126227 2.129839 34 1 0 2.529291 -2.821660 2.858994 35 1 0 2.455908 -2.425859 1.140008 36 6 0 2.465176 -0.681397 2.435540 37 1 0 2.114354 -0.376686 3.426678 38 1 0 3.554034 -0.566076 2.416826 39 1 0 2.031324 -0.009101 1.690438 40 1 0 1.762908 -3.605783 -1.189529 41 1 0 0.628253 -4.835208 -0.647137 42 1 0 0.245944 -3.831157 -2.034949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.587524 0.000000 3 Cl 2.522040 2.508087 0.000000 4 Cl 2.504843 2.526718 3.447757 0.000000 5 C 5.234957 2.098024 4.141929 4.095624 0.000000 6 H 5.886837 2.729039 5.050618 4.328699 1.100036 7 H 5.971711 2.726092 4.463165 5.025394 1.100138 8 H 5.191440 2.708082 4.349941 4.353436 1.098516 9 C 2.097422 5.231701 4.064174 4.159758 6.411205 10 O 2.083954 4.872393 3.587470 3.490437 6.829088 11 O 4.907830 2.076069 3.516258 3.621766 3.420683 12 C 3.172732 5.365895 4.610019 3.624949 7.365256 13 H 4.019508 5.974036 5.052926 4.511746 8.039669 14 H 3.153850 4.624920 4.345821 2.853069 6.603922 15 C 3.882529 6.415620 5.824125 4.269526 8.277342 16 H 4.315239 7.215331 6.310009 5.166161 9.085130 17 H 4.827036 6.973289 6.628607 4.773920 8.824786 18 H 3.551179 6.131076 5.758586 3.797867 7.834355 19 C 6.283213 3.052751 4.784793 4.790541 3.566464 20 H 6.368942 2.912088 5.062741 4.667760 2.874702 21 H 6.880386 3.896473 5.579956 5.208387 4.519570 22 C 7.058092 3.848383 5.108984 5.965460 4.062743 23 H 6.753865 3.534224 4.648077 5.908061 3.494647 24 H 8.077373 4.736826 6.168013 6.832456 4.593581 25 H 7.221101 4.375625 5.169548 6.350658 4.942457 26 C 5.007299 3.149499 3.744123 4.018142 4.810065 27 H 4.223462 3.064493 2.923016 3.766609 4.961943 28 H 5.935176 3.953416 4.376549 5.098584 5.390037 29 C 5.400504 3.976259 4.797324 4.006821 5.636064 30 H 6.331090 4.475778 5.672630 4.656581 5.831756 31 H 4.741541 3.681311 4.614171 3.121233 5.407263 32 H 5.779337 4.877906 5.269535 4.702327 6.646667 33 C 3.033831 5.964369 4.176849 4.882182 7.895053 34 H 3.847458 6.889045 5.242870 5.530454 8.833915 35 H 2.849809 6.060340 4.100814 5.096283 7.837819 36 C 3.900558 6.108976 4.112980 5.550928 8.081921 37 H 4.466983 6.311009 4.602373 5.688141 8.360424 38 H 4.756551 7.078657 4.920919 6.590567 8.994882 39 H 3.617444 5.382245 3.230733 5.247872 7.286567 40 H 2.728258 5.928674 4.342663 5.064883 7.151796 41 H 2.719722 5.925609 4.996327 4.434905 7.099847 42 H 2.711731 5.188973 4.267825 4.425982 6.022638 6 7 8 9 10 6 H 0.000000 7 H 1.760985 0.000000 8 H 1.751011 1.751880 0.000000 9 C 7.086937 7.161925 6.019758 0.000000 10 O 7.405621 7.498066 7.003089 3.464791 0.000000 11 O 3.718016 3.613207 4.378142 6.853032 5.462500 12 C 7.769095 8.087243 7.667475 4.612726 1.449940 13 H 8.467330 8.670882 8.426465 5.480959 2.073508 14 H 6.914253 7.344227 6.997736 4.880496 2.033202 15 C 8.590098 9.109458 8.467643 4.782476 2.462626 16 H 9.472253 9.893017 9.209742 4.857912 2.757393 17 H 9.031585 9.666614 9.096479 5.825145 3.398660 18 H 8.100978 8.741752 7.925240 4.231409 2.740713 19 C 3.597101 3.485286 4.651826 8.159361 6.907066 20 H 2.663385 2.880519 3.967235 8.111832 7.248229 21 H 4.386072 4.512393 5.605709 8.837653 7.258601 22 C 4.297756 3.564363 5.087554 8.856071 7.714188 23 H 3.936900 2.818085 4.413754 8.398556 7.635919 24 H 4.642075 3.991251 5.617675 9.849498 8.764803 25 H 5.277902 4.470574 5.932157 9.083188 7.626218 26 C 5.140209 5.000477 5.701670 7.074773 4.988125 27 H 5.473443 5.197634 5.708961 6.271699 4.109304 28 H 5.734918 5.371980 6.332731 7.975555 5.834185 29 C 5.736676 6.009692 6.518952 7.485672 5.059744 30 H 5.753086 6.151449 6.794117 8.394152 6.102272 31 H 5.464561 5.968218 6.185009 6.774395 4.471308 32 H 6.805440 6.993375 7.500685 7.852969 5.038113 33 C 8.579508 8.462181 8.018748 3.847131 1.451464 34 H 9.459067 9.451731 8.952483 4.413760 2.077989 35 H 8.590867 8.400285 7.819128 3.119666 2.036420 36 C 8.828083 8.478237 8.334542 4.993244 2.460176 37 H 9.023940 8.751791 8.735618 5.802176 2.766569 38 H 9.790579 9.341805 9.198315 5.530132 3.397679 39 H 8.095613 7.594173 7.552896 4.860625 2.717269 40 H 7.916797 7.800633 6.761451 1.100118 3.697388 41 H 7.659613 7.937847 6.702396 1.099725 3.722860 42 H 6.705918 6.760544 5.466931 1.098502 4.419786 11 12 13 14 15 11 O 0.000000 12 C 5.599468 0.000000 13 H 5.891150 1.095651 0.000000 14 H 4.735577 1.091644 1.774501 0.000000 15 C 6.845917 1.521424 2.179345 2.164829 0.000000 16 H 7.711818 2.181053 2.555013 3.084751 1.094219 17 H 7.177630 2.151321 2.502145 2.512905 1.095107 18 H 6.834308 2.164775 3.084630 2.491272 1.093473 19 C 1.451842 6.974243 7.234518 6.057558 8.179039 20 H 2.033998 7.343201 7.743231 6.388690 8.427050 21 H 2.076126 7.113080 7.286856 6.147854 8.282502 22 C 2.463997 7.953567 8.121244 7.141578 9.266874 23 H 2.735387 8.065379 8.308267 7.319925 9.373325 24 H 3.399929 8.947104 9.113936 8.092493 10.228443 25 H 2.763708 7.846769 7.870502 7.107795 9.240472 26 C 1.449572 4.947705 4.994031 4.155660 6.308554 27 H 2.030420 4.267965 4.299366 3.641528 5.711611 28 H 2.075785 5.816610 5.714693 5.100115 7.226434 29 C 2.460755 4.584301 4.592883 3.664836 5.773220 30 H 2.774053 5.558532 5.581209 4.589135 6.642172 31 H 2.712933 3.909670 4.125865 2.884011 4.956257 32 H 3.397565 4.414595 4.170512 3.646826 5.626200 33 C 6.498402 2.454255 2.550155 3.300431 3.226779 34 H 7.362054 2.549124 2.502646 3.587380 2.881823 35 H 6.889681 3.295468 3.587036 4.060439 3.869821 36 C 6.275523 3.237758 2.897197 3.894095 4.350859 37 H 6.147630 3.048617 2.380058 3.636592 4.245947 38 H 7.266898 4.176123 3.762273 4.927841 5.113104 39 H 5.572575 3.684088 3.500667 4.093339 4.954130 40 H 7.452839 4.978988 5.699783 5.419498 5.195183 41 H 7.505468 4.633510 5.562428 4.965911 4.445680 42 H 7.015801 5.550003 6.448555 5.679175 5.746567 16 17 18 19 20 16 H 0.000000 17 H 1.769947 0.000000 18 H 1.775770 1.771978 0.000000 19 C 9.085656 8.426729 8.140342 0.000000 20 H 9.367256 8.689707 8.248205 1.091974 0.000000 21 H 9.229061 8.390531 8.312338 1.095291 1.772758 22 C 10.093493 9.592170 9.286230 1.520933 2.163887 23 H 10.149023 9.812425 9.327604 2.162059 2.489526 24 H 11.088286 10.501910 10.225770 2.150514 2.509281 25 H 10.013278 9.551216 9.385332 2.181745 3.084998 26 C 7.126543 6.556585 6.523187 2.454571 3.305029 27 H 6.428772 6.096969 5.972463 3.299104 4.057171 28 H 7.993737 7.447461 7.520866 2.558962 3.598672 29 C 6.687712 5.779976 6.035093 3.218252 3.897077 30 H 7.602279 6.543568 6.850874 3.027018 3.651018 31 H 5.938410 4.964529 5.103633 3.652957 4.081181 32 H 6.459817 5.543969 6.078010 4.163011 4.934153 33 C 3.023443 4.156979 3.698932 7.944717 8.378026 34 H 2.354843 3.731771 3.511965 8.802600 9.236531 35 H 3.586841 4.898775 4.097225 8.331910 8.682673 36 C 4.237635 5.105206 4.972712 7.663453 8.264200 37 H 4.229405 4.797010 5.029676 7.488635 8.171126 38 H 4.798471 5.864779 5.763713 8.630389 9.255309 39 H 5.005336 5.739530 5.433838 6.930231 7.535878 40 H 5.068585 6.280962 4.813566 8.789491 8.830732 41 H 4.450542 5.445670 3.757368 8.812762 8.726670 42 H 5.896384 6.752170 5.102051 8.219030 8.053117 21 22 23 24 25 21 H 0.000000 22 C 2.180685 0.000000 23 H 3.083726 1.093284 0.000000 24 H 2.504708 1.095077 1.773252 0.000000 25 H 2.556522 1.094220 1.776469 1.768870 0.000000 26 C 2.563834 3.211435 3.671455 4.148148 3.006657 27 H 3.600932 3.876249 4.088133 4.908698 3.606642 28 H 2.550972 2.855478 3.459604 3.722399 2.318131 29 C 2.866971 4.310050 4.937485 5.063986 4.181294 30 H 2.339098 4.187980 4.983978 4.736339 4.144306 31 H 3.442192 4.918658 5.412374 5.696649 4.961742 32 H 3.748832 5.073238 5.723484 5.827139 4.740950 33 C 8.325901 8.568479 8.433062 9.648997 8.351618 34 H 9.100155 9.500369 9.425886 10.569091 9.266236 35 H 8.830314 8.890172 8.623851 9.976943 8.740353 36 C 8.020243 8.079467 7.980377 9.160780 7.687396 37 H 7.702261 7.956075 8.004341 9.006926 7.488310 38 H 9.005400 8.940235 8.798185 10.019769 8.489837 39 H 7.384558 7.221615 7.045078 8.309423 6.837122 40 H 9.488846 9.360253 8.863112 10.385441 9.493153 41 H 9.413769 9.633427 9.243293 10.611119 9.881943 42 H 8.980567 8.862048 8.307382 9.805470 9.192298 26 27 28 29 30 26 C 0.000000 27 H 1.092399 0.000000 28 H 1.095435 1.766937 0.000000 29 C 1.521827 2.175173 2.180235 0.000000 30 H 2.181259 3.092605 2.541790 1.094380 0.000000 31 H 2.161551 2.517217 3.082885 1.093216 1.774967 32 H 2.152361 2.510827 2.516062 1.095480 1.767036 33 C 5.899896 4.906117 6.587724 6.108724 7.189814 34 H 6.683301 5.743382 7.377951 6.695768 7.754809 35 H 6.477874 5.457206 7.179399 6.839099 7.912856 36 C 5.478349 4.435079 5.944430 5.864483 6.954367 37 H 5.147257 4.193869 5.551096 5.346184 6.410608 38 H 6.456726 5.406041 6.831455 6.890407 7.972994 39 H 4.883838 3.799448 5.296593 5.529075 6.605320 40 H 7.563549 6.662500 8.383909 8.064888 9.031612 41 H 7.685305 6.927578 8.642649 7.904706 8.789727 42 H 7.444469 6.711977 8.334048 7.955029 8.796683 31 32 33 34 35 31 H 0.000000 32 H 1.779275 0.000000 33 C 5.679264 5.924837 0.000000 34 H 6.215414 6.404819 1.095290 0.000000 35 H 6.377291 6.775321 1.093744 1.765490 0.000000 36 C 5.708399 5.541646 1.521316 2.182693 2.172932 37 H 5.275241 4.852237 2.177818 2.544078 3.089438 38 H 6.782198 6.509217 2.151952 2.516599 2.508971 39 H 5.463240 5.341161 2.163330 3.086095 2.514749 40 H 7.439668 8.335970 3.649775 4.194369 2.701706 41 H 7.092279 8.238149 4.149212 4.467804 3.512716 42 H 7.253825 8.440573 4.867180 5.493945 4.115721 36 37 38 39 40 36 C 0.000000 37 H 1.094659 0.000000 38 H 1.095108 1.768713 0.000000 39 H 1.093338 1.776666 1.776656 0.000000 40 H 4.710238 5.644462 5.045171 4.615450 0.000000 41 H 5.489201 6.219556 6.014445 5.542939 1.758725 42 H 5.901800 6.727086 6.436032 5.627983 1.751202 41 42 41 H 0.000000 42 H 1.755078 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.744191 -1.304666 0.009016 2 12 0 -1.833792 -1.141006 0.212947 3 17 0 -0.143180 -0.985851 -1.633200 4 17 0 0.089651 -0.719810 1.796383 5 6 0 -3.301002 -2.613702 0.496080 6 1 0 -3.829719 -2.525574 1.456690 7 1 0 -4.075737 -2.609786 -0.284991 8 1 0 -2.874771 -3.626104 0.485634 9 6 0 3.076537 -2.921927 -0.083186 10 8 0 2.733092 0.525676 -0.112579 11 8 0 -2.723811 0.725900 0.032428 12 6 0 2.744381 1.575202 0.887766 13 1 0 2.871829 2.535877 0.376580 14 1 0 1.751422 1.554173 1.340841 15 6 0 3.822262 1.348191 1.937227 16 1 0 4.823794 1.326526 1.497023 17 1 0 3.795098 2.160116 2.671597 18 1 0 3.654593 0.405749 2.465785 19 6 0 -4.158778 0.837283 0.222978 20 1 0 -4.428618 0.003418 0.874332 21 1 0 -4.364797 1.771135 0.756964 22 6 0 -4.914820 0.758524 -1.094381 23 1 0 -4.723671 -0.197303 -1.589486 24 1 0 -5.990350 0.837123 -0.903988 25 1 0 -4.636077 1.567078 -1.776921 26 6 0 -2.040926 1.957893 -0.309802 27 1 0 -1.149151 1.647108 -0.858879 28 1 0 -2.675023 2.527088 -0.998217 29 6 0 -1.681971 2.767524 0.927780 30 1 0 -2.571529 3.088201 1.478704 31 1 0 -1.052306 2.178354 1.599735 32 1 0 -1.133939 3.668329 0.630646 33 6 0 3.652576 0.707734 -1.220798 34 1 0 4.573578 1.160898 -0.838623 35 1 0 3.899509 -0.301494 -1.562499 36 6 0 3.030813 1.533474 -2.337027 37 1 0 2.784557 2.546044 -2.001856 38 1 0 3.738857 1.619854 -3.167973 39 1 0 2.118443 1.056874 -2.705567 40 1 0 3.685292 -2.935175 -0.999428 41 1 0 3.786673 -2.937644 0.756371 42 1 0 2.558566 -3.890336 -0.058756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4489366 0.1999480 0.1816976 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.4005736980 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8471 LenP2D= 22929. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000593 0.000164 -0.000053 Ang= 0.07 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003915378 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8471 LenP2D= 22929. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000055282 0.000050928 -0.000018597 2 12 0.000077043 -0.000041331 -0.000053765 3 17 -0.000053146 -0.000012121 0.000009359 4 17 -0.000053238 0.000012899 0.000014313 5 6 0.000061289 0.000129489 0.000000689 6 1 -0.000008451 -0.000017556 0.000028892 7 1 -0.000049129 -0.000041119 -0.000042945 8 1 0.000013710 -0.000037203 0.000012263 9 6 0.000002411 -0.000018323 0.000007485 10 8 -0.000039572 -0.000078201 -0.000056619 11 8 -0.000025798 -0.000050184 0.000154997 12 6 -0.000028064 0.000035831 0.000023894 13 1 0.000004441 -0.000000812 -0.000004550 14 1 0.000004709 0.000004533 0.000002358 15 6 0.000003512 0.000000630 -0.000003529 16 1 0.000006072 0.000005176 -0.000001921 17 1 0.000000867 -0.000004039 -0.000000248 18 1 -0.000001929 0.000002778 0.000002360 19 6 -0.000013593 0.000045266 -0.000055857 20 1 -0.000006767 -0.000003543 0.000010384 21 1 0.000012715 0.000007042 0.000009865 22 6 0.000006509 -0.000016087 -0.000002842 23 1 -0.000006408 -0.000001223 -0.000001229 24 1 -0.000004712 0.000001546 0.000000576 25 1 -0.000000788 -0.000001702 0.000001307 26 6 -0.000012544 0.000020498 -0.000045915 27 1 0.000015345 0.000000461 0.000002780 28 1 0.000004928 -0.000000565 -0.000000283 29 6 0.000001972 -0.000009225 0.000010924 30 1 -0.000001098 0.000002029 -0.000005588 31 1 0.000000162 0.000001611 -0.000002582 32 1 0.000001277 0.000000470 0.000001740 33 6 0.000057220 0.000017528 0.000009555 34 1 0.000003776 0.000010754 0.000000842 35 1 -0.000006942 -0.000003009 0.000002846 36 6 0.000000198 -0.000021491 -0.000023879 37 1 -0.000003607 0.000008900 0.000005893 38 1 -0.000001304 -0.000002914 -0.000000812 39 1 -0.000001667 0.000004799 0.000008173 40 1 -0.000009575 0.000005114 -0.000003477 41 1 0.000002764 0.000003409 0.000004942 42 1 -0.000007873 -0.000011041 -0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154997 RMS 0.000029341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126871 RMS 0.000016014 Search for a local minimum. Step number 41 out of a maximum of 50 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 31 32 33 34 35 36 37 38 39 40 41 DE= -2.56D-06 DEPred=-5.03D-07 R= 5.10D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.5227D+00 3.3571D-01 Trust test= 5.10D+00 RLast= 1.12D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00012 0.00056 0.00244 0.00247 0.00273 Eigenvalues --- 0.00291 0.00333 0.00406 0.00652 0.00823 Eigenvalues --- 0.01104 0.01360 0.01413 0.01626 0.01728 Eigenvalues --- 0.02082 0.03632 0.04069 0.04441 0.04470 Eigenvalues --- 0.04803 0.05026 0.05184 0.05300 0.05345 Eigenvalues --- 0.05375 0.05382 0.05391 0.05436 0.05446 Eigenvalues --- 0.05511 0.05528 0.05586 0.05613 0.05623 Eigenvalues --- 0.05649 0.05685 0.05753 0.05996 0.08486 Eigenvalues --- 0.09392 0.09589 0.09714 0.09798 0.09888 Eigenvalues --- 0.11056 0.11101 0.11226 0.11453 0.12168 Eigenvalues --- 0.12485 0.12986 0.13029 0.13229 0.13369 Eigenvalues --- 0.13831 0.14196 0.14869 0.15194 0.15524 Eigenvalues --- 0.15745 0.15931 0.15942 0.15981 0.15998 Eigenvalues --- 0.16008 0.16022 0.16038 0.16072 0.16090 Eigenvalues --- 0.16116 0.16170 0.16290 0.16565 0.16638 Eigenvalues --- 0.17048 0.18122 0.19450 0.22828 0.23079 Eigenvalues --- 0.23333 0.24115 0.24936 0.27112 0.28562 Eigenvalues --- 0.28565 0.28820 0.29630 0.30713 0.35842 Eigenvalues --- 0.36987 0.37094 0.37185 0.37210 0.37225 Eigenvalues --- 0.37229 0.37230 0.37231 0.37232 0.37233 Eigenvalues --- 0.37235 0.37235 0.37239 0.37246 0.37254 Eigenvalues --- 0.37276 0.37302 0.37314 0.37320 0.37357 Eigenvalues --- 0.37369 0.37433 0.37518 0.37720 0.38631 Eigenvalues --- 0.38903 0.41585 0.43094 0.51892 0.55506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.67772020D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14684 -1.78780 0.40685 0.47260 -0.23849 Iteration 1 RMS(Cart)= 0.00614051 RMS(Int)= 0.00006759 Iteration 2 RMS(Cart)= 0.00007020 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76596 -0.00001 -0.00005 0.00015 0.00010 4.76607 R2 4.73347 0.00004 0.00005 -0.00009 -0.00004 4.73343 R3 3.96355 0.00000 0.00003 -0.00001 0.00002 3.96357 R4 3.93810 -0.00003 -0.00066 0.00006 -0.00060 3.93750 R5 4.73960 -0.00005 0.00083 -0.00008 0.00075 4.74035 R6 4.77481 -0.00002 -0.00063 -0.00029 -0.00091 4.77389 R7 3.96469 -0.00001 0.00000 -0.00003 -0.00003 3.96466 R8 3.92320 0.00006 -0.00011 0.00018 0.00007 3.92327 R9 2.07877 0.00002 0.00011 0.00000 0.00011 2.07888 R10 2.07896 -0.00002 -0.00008 -0.00002 -0.00010 2.07886 R11 2.07589 0.00002 0.00002 0.00001 0.00002 2.07592 R12 2.07892 -0.00001 -0.00003 -0.00002 -0.00005 2.07887 R13 2.07818 0.00000 0.00003 0.00000 0.00003 2.07821 R14 2.07587 0.00000 0.00004 0.00000 0.00004 2.07591 R15 2.73999 0.00001 0.00003 -0.00001 0.00002 2.74001 R16 2.74287 0.00005 0.00021 -0.00007 0.00015 2.74302 R17 2.74358 0.00003 0.00034 -0.00006 0.00027 2.74386 R18 2.73929 -0.00003 -0.00034 0.00011 -0.00023 2.73906 R19 2.07048 0.00000 0.00000 -0.00001 -0.00001 2.07047 R20 2.06291 0.00000 -0.00002 0.00001 0.00000 2.06291 R21 2.87507 0.00000 0.00002 -0.00001 0.00001 2.87509 R22 2.06777 0.00000 -0.00001 0.00001 0.00001 2.06778 R23 2.06945 0.00000 0.00001 -0.00001 0.00000 2.06945 R24 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06636 R25 2.06353 0.00000 -0.00005 0.00002 -0.00003 2.06350 R26 2.06980 0.00000 -0.00005 0.00001 -0.00004 2.06976 R27 2.87415 -0.00002 -0.00010 -0.00001 -0.00010 2.87404 R28 2.06601 0.00000 -0.00001 -0.00001 -0.00001 2.06600 R29 2.06940 0.00000 0.00002 0.00000 0.00002 2.06942 R30 2.06778 0.00000 -0.00001 0.00000 -0.00001 2.06777 R31 2.06434 0.00001 0.00006 -0.00001 0.00005 2.06439 R32 2.07007 0.00000 0.00003 0.00000 0.00003 2.07010 R33 2.87584 0.00001 0.00008 -0.00002 0.00006 2.87590 R34 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R35 2.06588 0.00000 0.00000 0.00000 0.00001 2.06589 R36 2.07016 0.00000 0.00000 0.00000 -0.00001 2.07015 R37 2.06980 0.00000 -0.00003 0.00000 -0.00003 2.06977 R38 2.06688 -0.00001 -0.00001 0.00000 -0.00001 2.06687 R39 2.87487 -0.00001 0.00000 -0.00003 -0.00004 2.87483 R40 2.06861 0.00001 0.00003 -0.00001 0.00002 2.06863 R41 2.06945 0.00000 -0.00001 0.00001 0.00000 2.06945 R42 2.06611 0.00000 -0.00003 0.00001 -0.00002 2.06609 A1 1.51157 0.00000 0.00026 -0.00011 0.00015 1.51172 A2 2.14626 0.00002 -0.00073 0.00018 -0.00055 2.14571 A3 1.77838 -0.00001 -0.00035 -0.00005 -0.00040 1.77798 A4 2.25364 -0.00001 0.00093 -0.00025 0.00068 2.25432 A5 1.72137 0.00000 0.00030 0.00012 0.00041 1.72178 A6 1.95329 0.00000 -0.00038 0.00010 -0.00028 1.95301 A7 1.50860 0.00002 0.00022 -0.00003 0.00020 1.50880 A8 2.23211 -0.00002 -0.00012 0.00035 0.00023 2.23234 A9 1.74096 0.00001 0.00021 -0.00007 0.00014 1.74110 A10 2.17099 -0.00001 -0.00040 -0.00012 -0.00052 2.17046 A11 1.80384 -0.00003 0.00050 -0.00025 0.00026 1.80409 A12 1.92107 0.00002 -0.00018 0.00003 -0.00014 1.92092 A13 1.58812 0.00000 -0.00037 -0.00006 -0.00043 1.58768 A14 1.58753 -0.00002 -0.00008 0.00003 -0.00005 1.58748 A15 1.97984 -0.00006 -0.00093 -0.00020 -0.00113 1.97872 A16 1.97596 0.00013 0.00108 0.00031 0.00139 1.97735 A17 1.95443 -0.00006 -0.00001 -0.00010 -0.00012 1.95431 A18 1.85587 -0.00003 0.00001 -0.00001 0.00000 1.85588 A19 1.84276 0.00003 -0.00025 -0.00001 -0.00026 1.84250 A20 1.84395 -0.00002 0.00008 0.00001 0.00009 1.84404 A21 1.97948 -0.00001 -0.00067 -0.00009 -0.00076 1.97872 A22 1.96888 0.00000 0.00098 0.00001 0.00099 1.96988 A23 1.95978 0.00001 -0.00022 0.00005 -0.00016 1.95962 A24 1.85285 0.00000 0.00017 0.00001 0.00018 1.85303 A25 1.84297 0.00000 -0.00010 0.00003 -0.00007 1.84290 A26 1.84929 0.00000 -0.00018 -0.00001 -0.00019 1.84910 A27 2.21329 0.00001 0.00005 -0.00004 0.00001 2.21329 A28 2.04353 0.00001 -0.00009 0.00018 0.00009 2.04362 A29 2.01645 -0.00001 0.00006 -0.00004 0.00002 2.01646 A30 2.07293 -0.00002 -0.00012 0.00011 -0.00001 2.07292 A31 2.19302 0.00001 -0.00009 -0.00010 -0.00020 2.19282 A32 2.01684 0.00001 0.00023 -0.00004 0.00019 2.01703 A33 1.88987 0.00000 0.00010 -0.00012 -0.00002 1.88985 A34 1.83933 0.00001 -0.00003 0.00010 0.00007 1.83940 A35 1.95348 -0.00002 0.00001 -0.00005 -0.00004 1.95344 A36 1.89266 0.00000 0.00000 0.00000 0.00000 1.89266 A37 1.95007 0.00001 0.00002 -0.00004 -0.00002 1.95005 A38 1.93399 0.00001 -0.00009 0.00011 0.00001 1.93400 A39 1.95402 -0.00001 -0.00014 0.00009 -0.00006 1.95396 A40 1.91173 0.00001 0.00011 -0.00005 0.00006 1.91179 A41 1.93199 0.00000 0.00002 -0.00003 -0.00001 1.93198 A42 1.88301 0.00000 0.00001 -0.00001 0.00000 1.88301 A43 1.89415 0.00001 0.00003 0.00000 0.00003 1.89418 A44 1.88710 0.00000 -0.00003 0.00000 -0.00003 1.88708 A45 1.83790 0.00000 -0.00023 0.00027 0.00004 1.83795 A46 1.89158 -0.00001 -0.00007 -0.00010 -0.00017 1.89140 A47 1.95375 0.00000 -0.00014 0.00005 -0.00009 1.95366 A48 1.88998 0.00000 0.00017 -0.00007 0.00009 1.89007 A49 1.93293 0.00000 0.00017 -0.00006 0.00010 1.93304 A50 1.95296 0.00000 0.00009 -0.00007 0.00002 1.95297 A51 1.92902 0.00000 0.00010 -0.00010 0.00000 1.92902 A52 1.91124 0.00000 -0.00010 0.00009 -0.00001 1.91123 A53 1.95561 0.00000 -0.00001 -0.00004 -0.00005 1.95556 A54 1.88936 0.00000 -0.00003 0.00000 -0.00003 1.88933 A55 1.89548 0.00000 0.00007 0.00001 0.00008 1.89556 A56 1.88137 0.00000 -0.00003 0.00004 0.00001 1.88138 A57 1.83532 0.00001 0.00009 0.00004 0.00013 1.83545 A58 1.89366 0.00001 0.00013 -0.00005 0.00007 1.89374 A59 1.95119 -0.00002 0.00022 -0.00013 0.00009 1.95128 A60 1.88021 -0.00001 -0.00021 0.00006 -0.00015 1.88006 A61 1.94718 0.00000 -0.00014 0.00003 -0.00011 1.94707 A62 1.95105 0.00001 -0.00008 0.00005 -0.00003 1.95102 A63 1.95363 -0.00001 0.00002 -0.00004 -0.00003 1.95360 A64 1.92729 0.00000 -0.00004 0.00003 -0.00001 1.92728 A65 1.91229 0.00001 0.00001 0.00002 0.00003 1.91232 A66 1.89301 0.00000 0.00001 -0.00002 -0.00001 1.89300 A67 1.87783 0.00000 -0.00002 0.00004 0.00001 1.87784 A68 1.89836 0.00000 0.00003 -0.00003 0.00000 1.89836 A69 1.89459 0.00001 -0.00011 0.00005 -0.00006 1.89453 A70 1.83985 0.00000 -0.00004 -0.00004 -0.00008 1.83977 A71 1.94915 -0.00001 -0.00010 0.00004 -0.00006 1.94909 A72 1.87647 0.00000 0.00014 -0.00002 0.00012 1.87659 A73 1.95531 -0.00001 0.00002 0.00000 0.00002 1.95533 A74 1.94323 0.00001 0.00009 -0.00003 0.00006 1.94329 A75 1.94912 0.00000 0.00003 -0.00002 0.00001 1.94913 A76 1.91272 0.00000 0.00002 -0.00001 0.00001 1.91273 A77 1.93026 0.00001 0.00006 -0.00003 0.00003 1.93029 A78 1.88054 0.00000 -0.00001 -0.00001 -0.00002 1.88052 A79 1.89516 -0.00001 -0.00011 0.00003 -0.00008 1.89509 A80 1.89457 0.00000 0.00001 0.00004 0.00005 1.89462 D1 -0.29489 0.00000 0.00010 -0.00027 -0.00017 -0.29506 D2 2.07252 -0.00001 0.00115 -0.00060 0.00054 2.07306 D3 -2.00723 -0.00001 -0.00026 -0.00037 -0.00063 -2.00787 D4 0.29265 0.00000 -0.00001 0.00029 0.00027 0.29292 D5 -1.99169 -0.00002 0.00018 0.00031 0.00049 -1.99120 D6 2.06462 -0.00001 -0.00034 0.00022 -0.00012 2.06450 D7 1.10907 -0.00001 -0.02353 -0.00311 -0.02664 1.08243 D8 -3.06679 -0.00001 -0.02306 -0.00316 -0.02622 -3.09300 D9 -0.97854 -0.00001 -0.02275 -0.00312 -0.02588 -1.00441 D10 3.13177 0.00000 -0.02293 -0.00337 -0.02630 3.10548 D11 -1.04408 0.00000 -0.02246 -0.00341 -0.02588 -1.06996 D12 1.04417 0.00000 -0.02215 -0.00338 -0.02553 1.01863 D13 -1.01535 -0.00001 -0.02199 -0.00330 -0.02529 -1.04064 D14 1.09198 -0.00001 -0.02152 -0.00335 -0.02487 1.06711 D15 -3.10295 -0.00001 -0.02121 -0.00332 -0.02453 -3.12748 D16 1.88225 -0.00002 -0.00150 -0.00078 -0.00227 1.87998 D17 -1.41778 -0.00001 -0.00134 -0.00002 -0.00136 -1.41914 D18 0.34069 -0.00002 -0.00178 -0.00068 -0.00246 0.33823 D19 -2.95935 -0.00001 -0.00162 0.00008 -0.00154 -2.96089 D20 -2.07661 0.00000 -0.00294 -0.00052 -0.00346 -2.08007 D21 0.90654 0.00001 -0.00278 0.00024 -0.00254 0.90400 D22 0.29231 0.00001 -0.00006 0.00028 0.00022 0.29254 D23 -2.01080 0.00001 0.00035 0.00027 0.00062 -2.01018 D24 2.08910 -0.00002 0.00048 0.00003 0.00051 2.08961 D25 -0.29438 0.00000 0.00007 -0.00030 -0.00023 -0.29461 D26 2.05608 -0.00002 -0.00013 0.00007 -0.00005 2.05603 D27 -2.02546 -0.00002 -0.00018 -0.00023 -0.00042 -2.02588 D28 3.00705 -0.00003 0.00175 0.00165 0.00341 3.01045 D29 -1.15914 -0.00001 0.00189 0.00172 0.00361 -1.15553 D30 0.92335 0.00002 0.00274 0.00188 0.00463 0.92798 D31 0.98379 -0.00002 0.00199 0.00145 0.00344 0.98723 D32 3.10079 0.00000 0.00213 0.00152 0.00365 3.10443 D33 -1.09990 0.00002 0.00297 0.00168 0.00466 -1.09525 D34 -1.16695 0.00000 0.00177 0.00190 0.00367 -1.16328 D35 0.95005 0.00002 0.00191 0.00197 0.00388 0.95392 D36 3.03254 0.00004 0.00276 0.00213 0.00489 3.03743 D37 2.47056 -0.00001 -0.00022 -0.00109 -0.00131 2.46925 D38 -0.63949 0.00000 -0.00118 0.00050 -0.00069 -0.64017 D39 -2.26586 0.00000 0.00015 -0.00118 -0.00103 -2.26689 D40 0.90727 0.00002 -0.00082 0.00041 -0.00041 0.90687 D41 0.08697 -0.00001 -0.00011 -0.00150 -0.00161 0.08537 D42 -3.02307 0.00001 -0.00107 0.00009 -0.00098 -3.02405 D43 -2.63459 0.00000 0.00007 0.00081 0.00089 -2.63370 D44 -0.61215 0.00001 0.00010 0.00081 0.00091 -0.61123 D45 1.49147 0.00001 -0.00003 0.00098 0.00095 1.49242 D46 0.66332 -0.00001 -0.00008 0.00005 -0.00002 0.66330 D47 2.68576 -0.00001 -0.00005 0.00005 0.00001 2.68577 D48 -1.49381 0.00000 -0.00018 0.00022 0.00004 -1.49376 D49 -2.35677 -0.00001 -0.00064 -0.00073 -0.00138 -2.35814 D50 -0.35052 -0.00001 -0.00056 -0.00075 -0.00131 -0.35183 D51 1.76221 -0.00001 -0.00053 -0.00079 -0.00132 1.76089 D52 0.64437 0.00000 -0.00050 -0.00007 -0.00057 0.64380 D53 2.65062 0.00000 -0.00041 -0.00009 -0.00050 2.65012 D54 -1.51983 0.00001 -0.00038 -0.00013 -0.00051 -1.52034 D55 0.45445 0.00002 -0.00010 0.00168 0.00159 0.45603 D56 2.47388 0.00002 -0.00005 0.00169 0.00164 2.47551 D57 -1.64714 0.00002 -0.00008 0.00156 0.00148 -1.64566 D58 -2.71556 0.00001 0.00077 0.00025 0.00102 -2.71454 D59 -0.69613 0.00001 0.00081 0.00026 0.00107 -0.69506 D60 1.46604 0.00001 0.00079 0.00013 0.00091 1.46695 D61 0.42520 -0.00001 0.00056 -0.00090 -0.00035 0.42485 D62 2.43306 -0.00001 0.00041 -0.00083 -0.00042 2.43264 D63 -1.69061 -0.00001 0.00055 -0.00089 -0.00035 -1.69096 D64 -2.68574 0.00001 -0.00038 0.00064 0.00026 -2.68548 D65 -0.67788 0.00001 -0.00052 0.00071 0.00019 -0.67770 D66 1.48163 0.00001 -0.00038 0.00065 0.00026 1.48190 D67 1.05497 0.00000 -0.00028 -0.00012 -0.00040 1.05457 D68 -3.14022 0.00000 -0.00028 -0.00012 -0.00039 -3.14062 D69 -1.06095 0.00000 -0.00023 -0.00016 -0.00039 -1.06134 D70 -1.06789 0.00000 -0.00043 0.00010 -0.00033 -1.06822 D71 1.02010 0.00000 -0.00043 0.00011 -0.00032 1.01978 D72 3.09937 0.00000 -0.00038 0.00006 -0.00032 3.09905 D73 3.10258 0.00000 -0.00037 0.00005 -0.00033 3.10225 D74 -1.09262 0.00000 -0.00037 0.00005 -0.00032 -1.09294 D75 0.98666 0.00000 -0.00032 0.00001 -0.00032 0.98634 D76 1.05253 0.00001 -0.00007 0.00062 0.00055 1.05308 D77 3.13246 0.00000 -0.00011 0.00061 0.00051 3.13296 D78 -1.06410 0.00000 -0.00022 0.00070 0.00048 -1.06361 D79 -0.99278 0.00000 0.00020 0.00028 0.00048 -0.99229 D80 1.08715 0.00000 0.00016 0.00028 0.00044 1.08759 D81 -3.10940 0.00000 0.00005 0.00037 0.00042 -3.10899 D82 -3.10330 0.00000 -0.00019 0.00047 0.00028 -3.10302 D83 -1.02338 0.00000 -0.00024 0.00047 0.00023 -1.02314 D84 1.06326 0.00000 -0.00035 0.00056 0.00021 1.06347 D85 -1.09903 0.00000 0.00009 0.00027 0.00035 -1.09867 D86 1.01191 0.00000 0.00008 0.00024 0.00032 1.01223 D87 3.10252 0.00000 0.00010 0.00023 0.00034 3.10285 D88 3.13446 0.00000 -0.00007 0.00028 0.00021 3.13467 D89 -1.03779 0.00000 -0.00008 0.00025 0.00017 -1.03762 D90 1.05282 0.00000 -0.00006 0.00025 0.00019 1.05301 D91 1.02781 0.00000 0.00035 0.00014 0.00050 1.02831 D92 3.13874 0.00000 0.00035 0.00011 0.00046 3.13921 D93 -1.05383 0.00000 0.00037 0.00011 0.00048 -1.05335 D94 1.09350 0.00000 0.00085 -0.00038 0.00047 1.09397 D95 -3.10723 0.00000 0.00087 -0.00041 0.00046 -3.10677 D96 -1.01917 0.00000 0.00093 -0.00039 0.00054 -1.01863 D97 -1.03614 0.00000 0.00105 -0.00047 0.00058 -1.03556 D98 1.04632 0.00000 0.00107 -0.00050 0.00057 1.04688 D99 3.13438 0.00000 0.00113 -0.00048 0.00065 3.13503 D100 -3.13820 0.00000 0.00080 -0.00043 0.00037 -3.13783 D101 -1.05574 0.00000 0.00081 -0.00046 0.00036 -1.05538 D102 1.03232 0.00000 0.00088 -0.00044 0.00044 1.03276 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.047526 0.001800 NO RMS Displacement 0.006140 0.001200 NO Predicted change in Energy=-3.861196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.241664 -2.408956 0.222084 2 12 0 -2.960970 -0.132049 -0.314748 3 17 0 -0.458509 0.034354 -0.364575 4 17 0 -2.635126 -2.293558 0.951572 5 6 0 -4.301156 0.115260 -1.909858 6 1 0 -5.339733 -0.138404 -1.650587 7 1 0 -4.322751 1.141806 -2.304730 8 1 0 -4.045663 -0.525814 -2.764558 9 6 0 0.694776 -3.804443 -1.032873 10 8 0 0.662142 -2.320894 2.097427 11 8 0 -3.375357 1.244153 1.183442 12 6 0 0.041486 -2.610404 3.375443 13 1 0 0.540999 -2.010093 4.143914 14 1 0 -0.989340 -2.263459 3.282112 15 6 0 0.084367 -4.095229 3.704390 16 1 0 1.110089 -4.471725 3.763286 17 1 0 -0.394117 -4.269526 4.673891 18 1 0 -0.455401 -4.673931 2.949787 19 6 0 -4.537709 2.102702 1.041691 20 1 0 -5.228805 1.549073 0.402745 21 1 0 -5.000973 2.221934 2.026976 22 6 0 -4.181516 3.442605 0.416506 23 1 0 -3.757288 3.299539 -0.580900 24 1 0 -5.085547 4.053098 0.320345 25 1 0 -3.463626 4.001561 1.024377 26 6 0 -2.576491 1.464124 2.372697 27 1 0 -1.571167 1.128730 2.107686 28 1 0 -2.528657 2.541503 2.564998 29 6 0 -3.123306 0.700393 3.570096 30 1 0 -4.127800 1.036453 3.845267 31 1 0 -3.163709 -0.370404 3.353554 32 1 0 -2.471775 0.860526 4.436083 33 6 0 2.100537 -2.128651 2.129639 34 1 0 2.528668 -2.823627 2.859939 35 1 0 2.456297 -2.430183 1.140308 36 6 0 2.467641 -0.683900 2.433407 37 1 0 2.117358 -0.377455 3.424212 38 1 0 3.556638 -0.569953 2.414386 39 1 0 2.034466 -0.012009 1.687564 40 1 0 1.758513 -3.587112 -1.210172 41 1 0 0.653403 -4.829884 -0.637671 42 1 0 0.231979 -3.845750 -2.028296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.587077 0.000000 3 Cl 2.522093 2.508483 0.000000 4 Cl 2.504821 2.526235 3.448055 0.000000 5 C 5.234149 2.098007 4.142509 4.094611 0.000000 6 H 5.886646 2.728189 5.050744 4.327911 1.100095 7 H 5.970592 2.727119 4.463521 5.025267 1.100085 8 H 5.190055 2.707985 4.352170 4.350191 1.098529 9 C 2.097431 5.231315 4.063625 4.160413 6.410343 10 O 2.083634 4.872019 3.586713 3.490803 6.828434 11 O 4.908100 2.076107 3.516813 3.621754 3.420527 12 C 3.172448 5.364187 4.607871 3.624886 7.363572 13 H 4.019006 5.972479 5.050273 4.512114 8.038143 14 H 3.153404 4.622514 4.342816 2.853232 6.601741 15 C 3.882817 6.413606 5.822770 4.268450 8.275313 16 H 4.315363 7.213645 6.309080 5.164957 9.083312 17 H 4.827375 6.970938 6.626739 4.773073 8.822531 18 H 3.551923 6.128928 5.757860 3.796082 7.832134 19 C 6.283535 3.052891 4.784927 4.791143 3.566164 20 H 6.369475 2.912738 5.063485 4.668426 2.874801 21 H 6.881410 3.896989 5.580234 5.209933 4.519567 22 C 7.056983 3.847417 5.107548 5.964997 4.061713 23 H 6.752134 3.532812 4.646523 5.906815 3.493072 24 H 8.076571 4.736309 6.166757 6.832500 4.592999 25 H 7.219379 4.374088 5.167073 6.349822 4.941106 26 C 5.007725 3.149279 3.744697 4.017862 4.809801 27 H 4.223541 3.064197 2.923652 3.765723 4.961917 28 H 5.935203 3.953190 4.376495 5.098264 5.390060 29 C 5.401953 3.976346 4.798582 4.007335 5.635566 30 H 6.332484 4.475782 5.673683 4.657309 5.830962 31 H 4.743432 3.681625 4.615888 3.122090 5.406770 32 H 5.781064 4.878004 5.270875 4.702845 6.646279 33 C 3.033685 5.964923 4.177130 4.882780 7.895211 34 H 3.847723 6.889076 5.242974 5.530606 8.833715 35 H 2.850013 6.061797 4.103012 5.096751 7.838747 36 C 3.899500 6.109559 4.111806 5.552033 8.082031 37 H 4.466050 6.311059 4.599955 5.689596 8.360167 38 H 4.755545 7.079487 4.920286 6.591553 8.995194 39 H 3.615764 5.383126 3.229295 5.249023 7.286820 40 H 2.727658 5.917159 4.329577 5.064630 7.135595 41 H 2.720518 5.936129 4.997174 4.446691 7.114813 42 H 2.711628 5.188713 4.277844 4.416922 6.021042 6 7 8 9 10 6 H 0.000000 7 H 1.760992 0.000000 8 H 1.750895 1.751907 0.000000 9 C 7.087785 7.159509 6.018297 0.000000 10 O 7.404956 7.497895 7.001760 3.464211 0.000000 11 O 3.715099 3.615989 4.378219 6.853199 5.463178 12 C 7.767192 8.086409 7.664850 4.613650 1.449949 13 H 8.465369 8.670383 8.424224 5.481101 2.073495 14 H 6.911822 7.343041 6.994479 4.881595 2.033265 15 C 8.587962 9.108169 8.464347 4.785271 2.462603 16 H 9.470369 9.891830 9.206777 4.860133 2.757139 17 H 9.029081 9.665290 9.092838 5.828305 3.398678 18 H 8.098835 8.740088 7.921528 4.235622 2.740840 19 C 3.593628 3.488275 4.651746 8.159477 6.908055 20 H 2.660086 2.883959 3.966962 8.112332 7.249265 21 H 4.382970 4.515566 5.605492 8.838634 7.260380 22 C 4.293946 3.566335 5.087826 8.854300 7.713912 23 H 3.932914 2.819069 4.414165 8.395934 7.635056 24 H 4.638736 3.993556 5.618222 9.848059 8.764800 25 H 5.273948 4.472052 5.932278 9.080654 7.625407 26 C 5.137161 5.003163 5.701729 7.075089 4.989076 27 H 5.471045 5.200077 5.709590 6.271666 4.109462 28 H 5.731946 5.375144 6.333555 7.975351 5.834614 29 C 5.733381 6.012245 6.517835 7.487230 5.062267 30 H 5.749216 6.153988 6.792439 8.395699 6.104938 31 H 5.461716 5.970455 6.183308 6.776523 4.474304 32 H 6.802250 6.995984 7.499887 7.854836 5.041049 33 C 8.579557 8.462751 8.018606 3.845247 1.451543 34 H 9.458700 9.452006 8.951913 4.413518 2.078001 35 H 8.591823 8.401362 7.819852 3.116771 2.036422 36 C 8.827891 8.478949 8.334685 4.989582 2.460175 37 H 9.023244 8.752367 8.735315 5.799447 2.766761 38 H 9.790589 9.342641 9.198826 5.525918 3.397700 39 H 8.095556 7.594992 7.553367 4.855729 2.717023 40 H 7.903964 7.780906 6.743599 1.100093 3.707499 41 H 7.678129 7.949986 6.717879 1.099740 3.711586 42 H 6.703063 6.760007 5.464639 1.098523 4.419481 11 12 13 14 15 11 O 0.000000 12 C 5.597972 0.000000 13 H 5.890021 1.095644 0.000000 14 H 4.732951 1.091643 1.774495 0.000000 15 C 6.843527 1.521430 2.179331 2.164843 0.000000 16 H 7.710128 2.181020 2.555068 3.084731 1.094222 17 H 7.174376 2.151372 2.502070 2.513095 1.095107 18 H 6.831532 2.164768 3.084605 2.491166 1.093468 19 C 1.451986 6.973435 7.234096 6.055887 8.177279 20 H 2.034143 7.342626 7.743038 6.387426 8.425485 21 H 2.076111 7.113104 7.287313 6.147139 8.281361 22 C 2.463996 7.951602 8.119583 7.138687 9.264280 23 H 2.735579 8.062926 8.306103 7.316512 9.370412 24 H 3.399979 8.945521 9.112627 8.090109 10.226192 25 H 2.763402 7.844196 7.868196 7.104219 9.237355 26 C 1.449449 4.945815 4.992608 4.152223 6.305551 27 H 2.030431 4.264855 4.296473 3.636584 5.707890 28 H 2.075745 5.814173 5.712512 5.096215 7.223041 29 C 2.460756 4.584232 4.593815 3.663491 5.771065 30 H 2.773919 5.559070 5.582859 4.588736 6.640509 31 H 2.713112 3.910416 4.127724 2.883859 4.954533 32 H 3.397544 4.414612 4.171645 3.645346 5.623943 33 C 6.500500 2.454344 2.550200 3.300561 3.226795 34 H 7.363083 2.548977 2.502251 3.587255 2.881783 35 H 6.892807 3.295394 3.586990 4.060484 3.869489 36 C 6.278569 3.238067 2.897685 3.894358 4.351156 37 H 6.149844 3.049211 2.380838 3.637138 4.246574 38 H 7.270402 4.176525 3.762891 4.928166 5.113545 39 H 5.576581 3.684096 3.500920 4.093288 4.954105 40 H 7.444939 4.992995 5.712755 5.429858 5.216691 41 H 7.512741 4.626620 5.552244 4.964860 4.440384 42 H 7.016783 5.546418 6.446806 5.674125 5.740010 16 17 18 19 20 16 H 0.000000 17 H 1.769950 0.000000 18 H 1.775789 1.771957 0.000000 19 C 9.084481 8.424222 8.138109 0.000000 20 H 9.366153 8.687519 8.246125 1.091957 0.000000 21 H 9.228484 8.388584 8.310641 1.095270 1.772788 22 C 10.091513 9.588884 9.283297 1.520879 2.163901 23 H 10.146717 9.808899 9.324400 2.162009 2.489388 24 H 11.086584 10.498997 10.223172 2.150468 2.509473 25 H 10.010847 9.547341 9.381939 2.181656 3.084961 26 C 7.124529 6.552328 6.519799 2.454737 3.304951 27 H 6.426137 6.091964 5.968663 3.299294 4.057318 28 H 7.991354 7.442702 7.517243 2.559160 3.598758 29 C 6.686536 5.776412 6.032069 3.218670 3.896857 30 H 7.601462 6.540674 6.848130 3.027367 3.650473 31 H 5.937513 4.961560 5.100814 3.653606 4.081212 32 H 6.458738 5.539914 6.074953 4.163290 4.933876 33 C 3.023208 4.156905 3.699177 7.946968 8.380159 34 H 2.354704 3.731450 3.512317 8.803888 9.237787 35 H 3.586110 4.898393 4.097146 8.335040 8.685578 36 C 4.237823 5.105502 4.973045 7.666613 8.267106 37 H 4.229966 4.797648 5.030296 7.491162 8.173548 38 H 4.798850 5.865209 5.764178 8.633993 9.258562 39 H 5.005214 5.739566 5.433799 6.934165 7.539419 40 H 5.092963 6.302515 4.836099 8.779937 8.820686 41 H 4.439060 5.442792 3.758141 8.822055 8.739218 42 H 5.891124 6.744693 5.093102 8.219418 8.051971 21 22 23 24 25 21 H 0.000000 22 C 2.180633 0.000000 23 H 3.083668 1.093278 0.000000 24 H 2.504577 1.095089 1.773235 0.000000 25 H 2.556504 1.094215 1.776510 1.768882 0.000000 26 C 2.563574 3.212036 3.672434 4.148529 3.007251 27 H 3.600719 3.876600 4.089014 4.908908 3.606676 28 H 2.550282 2.856562 3.461334 3.723046 2.319364 29 C 2.867392 4.310993 4.938447 5.064770 4.182607 30 H 2.339654 4.189136 4.984958 4.737352 4.146132 31 H 3.443191 4.919474 5.413017 5.697472 4.962770 32 H 3.748876 5.074185 5.724636 5.827832 4.742321 33 C 8.328840 8.569592 8.433647 9.650252 8.352306 34 H 9.102034 9.500664 9.425805 10.569539 9.266071 35 H 8.833983 8.892361 8.625597 9.979212 8.742211 36 C 8.024292 8.081289 7.981453 9.162687 7.688878 37 H 7.705825 7.957071 8.004541 9.008087 7.488816 38 H 9.009851 8.942660 8.799899 10.022223 8.492053 39 H 7.389391 7.224152 7.046751 8.311977 6.839413 40 H 9.482341 9.345959 8.845678 10.370942 9.479024 41 H 9.423400 9.639596 9.249052 10.618885 9.884673 42 H 8.980301 8.864317 8.310498 9.807344 9.195466 26 27 28 29 30 26 C 0.000000 27 H 1.092427 0.000000 28 H 1.095451 1.766876 0.000000 29 C 1.521859 2.175144 2.180255 0.000000 30 H 2.181267 3.092585 2.541953 1.094379 0.000000 31 H 2.161573 2.517098 3.082906 1.093220 1.774965 32 H 2.152408 2.510869 2.515925 1.095477 1.767041 33 C 5.902686 4.908403 6.590092 6.112851 7.193987 34 H 6.684674 5.744185 7.378899 6.698347 7.757556 35 H 6.481772 5.460966 7.183117 6.843708 7.917367 36 C 5.482788 4.438885 5.948407 5.870862 6.960806 37 H 5.150662 4.196076 5.553740 5.352345 6.417042 38 H 6.461770 5.410543 6.836275 6.897180 7.979884 39 H 4.889714 3.805046 5.302113 5.536610 6.612752 40 H 7.559378 6.658387 8.378046 8.066338 9.032359 41 H 7.688243 6.927538 8.644070 7.909033 8.796053 42 H 7.446544 6.715887 8.337654 7.954077 8.794449 31 32 33 34 35 31 H 0.000000 32 H 1.779278 0.000000 33 C 5.683457 5.929663 0.000000 34 H 6.218128 6.407936 1.095274 0.000000 35 H 6.381662 6.780619 1.093738 1.765550 0.000000 36 C 5.714635 5.549216 1.521297 2.182679 2.172956 37 H 5.281544 4.859694 2.177817 2.543883 3.089464 38 H 6.788587 6.517307 2.151941 2.516801 2.508880 39 H 5.470374 5.349942 2.163324 3.086082 2.514955 40 H 7.443324 8.340085 3.660386 4.212107 2.711114 41 H 7.098393 8.239568 4.129027 4.446904 3.488581 42 H 7.250727 8.440824 4.871177 5.496758 4.122071 36 37 38 39 40 36 C 0.000000 37 H 1.094670 0.000000 38 H 1.095107 1.768708 0.000000 39 H 1.093326 1.776617 1.776677 0.000000 40 H 4.712448 5.648732 5.047169 4.610248 0.000000 41 H 5.469201 6.202111 5.990896 5.525032 1.758837 42 H 5.907814 6.731535 6.443727 5.635081 1.751150 41 42 41 H 0.000000 42 H 1.754980 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.744222 -1.304385 0.011402 2 12 0 -1.833367 -1.140331 0.214038 3 17 0 -0.142171 -0.986713 -1.632240 4 17 0 0.089061 -0.717523 1.797505 5 6 0 -3.300173 -2.613041 0.499066 6 1 0 -3.830675 -2.520707 1.458363 7 1 0 -4.073526 -2.613937 -0.283310 8 1 0 -2.872879 -3.625052 0.494681 9 6 0 3.076477 -2.921768 -0.080174 10 8 0 2.733435 0.525264 -0.112593 11 8 0 -2.724153 0.726049 0.031427 12 6 0 2.742458 1.577404 0.885040 13 1 0 2.870297 2.536793 0.371557 14 1 0 1.748759 1.557083 1.336521 15 6 0 3.818724 1.353675 1.936870 16 1 0 4.820941 1.331024 1.498270 17 1 0 3.790226 2.167657 2.668909 18 1 0 3.650449 0.412702 2.467837 19 6 0 -4.159573 0.836757 0.220048 20 1 0 -4.429612 0.004055 0.872778 21 1 0 -4.366747 1.771594 0.751814 22 6 0 -4.913822 0.754860 -1.098085 23 1 0 -4.721768 -0.202010 -1.590804 24 1 0 -5.989637 0.833552 -0.909274 25 1 0 -4.634407 1.562021 -1.781988 26 6 0 -2.041405 1.957862 -0.311201 27 1 0 -1.148857 1.647008 -0.859038 28 1 0 -2.674879 2.526199 -1.000924 29 6 0 -1.684032 2.768916 0.925944 30 1 0 -2.574287 3.089523 1.475781 31 1 0 -1.054588 2.180772 1.599008 32 1 0 -1.136314 3.669793 0.628459 33 6 0 3.654761 0.704913 -1.219779 34 1 0 4.574612 1.160088 -0.837266 35 1 0 3.903150 -0.305118 -1.558015 36 6 0 3.034154 1.526799 -2.339464 37 1 0 2.786806 2.540272 -2.007814 38 1 0 3.743361 1.611028 -3.169639 39 1 0 2.122573 1.048577 -2.707821 40 1 0 3.666257 -2.949347 -1.008401 41 1 0 3.803603 -2.923700 0.744878 42 1 0 2.560094 -3.890037 -0.029611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4489381 0.1999354 0.1817130 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.3906954065 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8471 LenP2D= 22932. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000761 0.000159 -0.000070 Ang= 0.09 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003917202 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8471 LenP2D= 22932. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000080047 0.000047734 -0.000041858 2 12 0.000098518 0.000015686 -0.000079921 3 17 -0.000104069 -0.000021049 0.000009152 4 17 -0.000041107 -0.000004525 0.000028727 5 6 0.000018998 0.000066120 0.000007853 6 1 -0.000004817 -0.000005149 0.000008636 7 1 -0.000029148 -0.000023622 -0.000025919 8 1 0.000020114 -0.000027081 0.000010595 9 6 -0.000005500 -0.000013959 -0.000003302 10 8 -0.000028943 -0.000073487 -0.000011005 11 8 -0.000081479 -0.000055745 0.000091627 12 6 -0.000006753 0.000032387 0.000025742 13 1 0.000004079 0.000001145 0.000000193 14 1 0.000003791 0.000000741 -0.000001701 15 6 0.000002567 0.000003586 -0.000005933 16 1 0.000003076 0.000003714 -0.000000786 17 1 -0.000000175 -0.000001599 0.000001333 18 1 -0.000002126 0.000000689 0.000000801 19 6 0.000053250 0.000006071 -0.000017501 20 1 -0.000005902 -0.000008306 0.000009332 21 1 0.000000695 0.000006822 0.000016792 22 6 -0.000003739 -0.000001199 -0.000010282 23 1 0.000000057 -0.000000722 -0.000001196 24 1 -0.000000409 -0.000000293 0.000000581 25 1 0.000003814 -0.000000595 0.000000546 26 6 0.000026061 0.000047131 0.000006835 27 1 0.000000526 0.000003649 -0.000004771 28 1 -0.000004408 -0.000002153 -0.000000395 29 6 -0.000003988 -0.000005439 -0.000005021 30 1 -0.000002611 0.000002297 -0.000004826 31 1 -0.000000706 0.000000955 -0.000002443 32 1 0.000003613 0.000000309 0.000000752 33 6 0.000010180 0.000009632 -0.000001631 34 1 0.000009410 0.000005660 -0.000000958 35 1 0.000000186 -0.000002031 -0.000000582 36 6 0.000000140 -0.000015207 -0.000008705 37 1 -0.000001578 0.000006112 0.000002808 38 1 0.000000180 -0.000002579 -0.000002056 39 1 -0.000001061 0.000006777 0.000002360 40 1 -0.000004345 -0.000000683 -0.000003678 41 1 -0.000002354 0.000003514 0.000009351 42 1 -0.000004088 -0.000005305 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104069 RMS 0.000025733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082989 RMS 0.000013568 Search for a local minimum. Step number 42 out of a maximum of 50 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 32 33 34 35 36 37 38 39 40 41 42 DE= -1.82D-06 DEPred=-3.86D-07 R= 4.73D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 2.5227D+00 2.3550D-01 Trust test= 4.73D+00 RLast= 7.85D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00011 0.00055 0.00244 0.00246 0.00272 Eigenvalues --- 0.00291 0.00309 0.00402 0.00562 0.00793 Eigenvalues --- 0.01067 0.01370 0.01411 0.01627 0.01710 Eigenvalues --- 0.02095 0.03150 0.04202 0.04436 0.04478 Eigenvalues --- 0.04795 0.04964 0.05155 0.05296 0.05344 Eigenvalues --- 0.05356 0.05375 0.05383 0.05398 0.05445 Eigenvalues --- 0.05469 0.05515 0.05530 0.05611 0.05641 Eigenvalues --- 0.05665 0.05691 0.05766 0.05977 0.08705 Eigenvalues --- 0.09293 0.09666 0.09728 0.09834 0.10159 Eigenvalues --- 0.10832 0.11082 0.11132 0.11266 0.12214 Eigenvalues --- 0.12421 0.12966 0.13030 0.13227 0.13377 Eigenvalues --- 0.13765 0.14004 0.14594 0.15014 0.15426 Eigenvalues --- 0.15744 0.15813 0.15952 0.15969 0.15991 Eigenvalues --- 0.15998 0.16010 0.16029 0.16039 0.16086 Eigenvalues --- 0.16116 0.16128 0.16289 0.16311 0.16584 Eigenvalues --- 0.16701 0.17101 0.19454 0.22698 0.23036 Eigenvalues --- 0.23382 0.24088 0.24855 0.26952 0.28530 Eigenvalues --- 0.28568 0.28824 0.29622 0.30700 0.35891 Eigenvalues --- 0.36972 0.37101 0.37181 0.37202 0.37219 Eigenvalues --- 0.37226 0.37229 0.37230 0.37231 0.37233 Eigenvalues --- 0.37233 0.37235 0.37237 0.37240 0.37246 Eigenvalues --- 0.37272 0.37280 0.37305 0.37316 0.37358 Eigenvalues --- 0.37364 0.37384 0.37520 0.37690 0.38698 Eigenvalues --- 0.38929 0.41591 0.43063 0.51752 0.55827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.46022925D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.46406 -1.49032 -1.18199 2.11034 -0.90210 Iteration 1 RMS(Cart)= 0.00480892 RMS(Int)= 0.00002806 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76607 0.00000 -0.00004 0.00011 0.00007 4.76613 R2 4.73343 0.00004 0.00034 0.00021 0.00055 4.73398 R3 3.96357 0.00000 0.00006 -0.00003 0.00002 3.96360 R4 3.93750 0.00000 -0.00060 0.00020 -0.00040 3.93709 R5 4.74035 -0.00008 -0.00086 -0.00004 -0.00090 4.73945 R6 4.77389 0.00000 -0.00063 0.00002 -0.00061 4.77328 R7 3.96466 0.00000 -0.00011 0.00001 -0.00009 3.96457 R8 3.92327 0.00005 0.00118 -0.00015 0.00103 3.92431 R9 2.07888 0.00001 0.00013 -0.00001 0.00012 2.07900 R10 2.07886 -0.00001 -0.00016 0.00000 -0.00016 2.07870 R11 2.07592 0.00001 0.00011 0.00000 0.00010 2.07602 R12 2.07887 0.00000 -0.00007 0.00002 -0.00005 2.07882 R13 2.07821 0.00000 -0.00001 0.00002 0.00001 2.07822 R14 2.07591 0.00000 0.00005 -0.00002 0.00003 2.07594 R15 2.74001 0.00001 0.00012 -0.00001 0.00010 2.74011 R16 2.74302 0.00002 0.00034 -0.00014 0.00020 2.74322 R17 2.74386 -0.00004 0.00013 -0.00010 0.00003 2.74388 R18 2.73906 0.00000 -0.00012 0.00002 -0.00010 2.73896 R19 2.07047 0.00000 -0.00002 0.00001 -0.00001 2.07045 R20 2.06291 0.00000 -0.00003 0.00000 -0.00002 2.06288 R21 2.87509 -0.00001 -0.00002 -0.00001 -0.00003 2.87506 R22 2.06778 0.00000 0.00001 0.00000 0.00000 2.06778 R23 2.06945 0.00000 0.00000 0.00001 0.00001 2.06946 R24 2.06636 0.00000 -0.00001 0.00000 0.00000 2.06635 R25 2.06350 0.00000 -0.00001 0.00001 0.00000 2.06350 R26 2.06976 0.00001 0.00002 0.00001 0.00003 2.06979 R27 2.87404 0.00000 -0.00010 0.00006 -0.00004 2.87400 R28 2.06600 0.00000 -0.00001 0.00000 -0.00001 2.06599 R29 2.06942 0.00000 0.00003 -0.00001 0.00002 2.06943 R30 2.06777 0.00000 0.00000 0.00000 0.00000 2.06777 R31 2.06439 0.00000 0.00005 -0.00001 0.00004 2.06442 R32 2.07010 0.00000 -0.00001 0.00001 0.00000 2.07010 R33 2.87590 -0.00001 0.00004 -0.00003 0.00001 2.87591 R34 2.06808 0.00000 0.00000 0.00002 0.00002 2.06809 R35 2.06589 0.00000 -0.00001 0.00000 0.00000 2.06588 R36 2.07015 0.00000 0.00000 0.00000 0.00001 2.07016 R37 2.06977 0.00000 -0.00004 0.00002 -0.00001 2.06975 R38 2.06687 0.00000 -0.00002 0.00002 -0.00001 2.06686 R39 2.87483 -0.00001 -0.00007 0.00005 -0.00002 2.87482 R40 2.06863 0.00001 0.00005 -0.00001 0.00004 2.06867 R41 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R42 2.06609 0.00000 -0.00005 0.00002 -0.00003 2.06606 A1 1.51172 -0.00001 -0.00028 -0.00003 -0.00031 1.51141 A2 2.14571 0.00002 0.00042 0.00004 0.00046 2.14617 A3 1.77798 0.00000 -0.00028 0.00027 -0.00001 1.77797 A4 2.25432 -0.00001 -0.00004 -0.00010 -0.00014 2.25418 A5 1.72178 0.00000 0.00000 0.00007 0.00007 1.72185 A6 1.95301 0.00000 0.00004 -0.00016 -0.00011 1.95290 A7 1.50880 0.00001 0.00007 0.00004 0.00012 1.50891 A8 2.23234 -0.00002 0.00029 -0.00008 0.00021 2.23255 A9 1.74110 0.00000 0.00046 0.00008 0.00054 1.74164 A10 2.17046 -0.00001 -0.00033 -0.00047 -0.00080 2.16966 A11 1.80409 -0.00003 -0.00069 0.00019 -0.00050 1.80359 A12 1.92092 0.00004 0.00014 0.00030 0.00044 1.92136 A13 1.58768 0.00001 -0.00022 0.00004 -0.00019 1.58750 A14 1.58748 -0.00001 -0.00035 0.00000 -0.00035 1.58713 A15 1.97872 -0.00001 -0.00122 -0.00001 -0.00123 1.97748 A16 1.97735 0.00007 0.00251 0.00005 0.00257 1.97992 A17 1.95431 -0.00006 -0.00100 -0.00016 -0.00116 1.95315 A18 1.85588 -0.00002 -0.00002 0.00003 0.00001 1.85589 A19 1.84250 0.00002 -0.00040 0.00007 -0.00033 1.84218 A20 1.84404 0.00000 0.00006 0.00002 0.00009 1.84413 A21 1.97872 0.00000 -0.00038 -0.00002 -0.00040 1.97832 A22 1.96988 -0.00001 0.00040 -0.00009 0.00031 1.97019 A23 1.95962 0.00000 -0.00011 0.00014 0.00003 1.95965 A24 1.85303 0.00000 0.00016 -0.00002 0.00013 1.85317 A25 1.84290 0.00000 0.00003 -0.00002 0.00001 1.84290 A26 1.84910 0.00000 -0.00010 0.00001 -0.00008 1.84901 A27 2.21329 0.00002 0.00011 0.00008 0.00019 2.21348 A28 2.04362 -0.00002 0.00012 -0.00003 0.00009 2.04372 A29 2.01646 -0.00001 0.00004 0.00003 0.00007 2.01653 A30 2.07292 -0.00001 -0.00010 -0.00002 -0.00012 2.07280 A31 2.19282 0.00003 -0.00005 0.00008 0.00003 2.19285 A32 2.01703 -0.00003 0.00007 -0.00008 0.00000 2.01703 A33 1.88985 0.00000 -0.00003 0.00009 0.00007 1.88991 A34 1.83940 0.00000 0.00007 -0.00004 0.00003 1.83944 A35 1.95344 -0.00001 -0.00019 -0.00001 -0.00020 1.95324 A36 1.89266 0.00000 -0.00002 0.00003 0.00002 1.89268 A37 1.95005 0.00000 0.00003 0.00002 0.00005 1.95011 A38 1.93400 0.00000 0.00014 -0.00010 0.00004 1.93404 A39 1.95396 -0.00001 -0.00013 -0.00002 -0.00015 1.95381 A40 1.91179 0.00000 0.00016 -0.00001 0.00015 1.91194 A41 1.93198 0.00000 -0.00006 0.00002 -0.00003 1.93195 A42 1.88301 0.00000 0.00002 0.00001 0.00002 1.88303 A43 1.89418 0.00000 0.00005 0.00000 0.00005 1.89422 A44 1.88708 0.00000 -0.00004 0.00001 -0.00003 1.88704 A45 1.83795 0.00000 0.00006 0.00000 0.00006 1.83801 A46 1.89140 0.00000 -0.00014 0.00000 -0.00014 1.89127 A47 1.95366 0.00000 0.00000 -0.00006 -0.00006 1.95360 A48 1.89007 0.00000 0.00002 -0.00002 0.00000 1.89008 A49 1.93304 0.00000 0.00005 0.00004 0.00009 1.93312 A50 1.95297 0.00000 0.00001 0.00004 0.00005 1.95302 A51 1.92902 0.00000 0.00001 -0.00003 -0.00001 1.92901 A52 1.91123 0.00000 0.00000 0.00004 0.00004 1.91128 A53 1.95556 0.00000 -0.00007 -0.00005 -0.00012 1.95544 A54 1.88933 0.00000 -0.00002 0.00001 -0.00001 1.88932 A55 1.89556 0.00000 0.00006 -0.00001 0.00006 1.89561 A56 1.88138 0.00000 0.00001 0.00003 0.00004 1.88142 A57 1.83545 0.00001 0.00017 0.00006 0.00023 1.83567 A58 1.89374 0.00001 0.00010 -0.00005 0.00005 1.89379 A59 1.95128 -0.00004 -0.00020 -0.00005 -0.00025 1.95103 A60 1.88006 0.00000 -0.00006 -0.00001 -0.00006 1.87999 A61 1.94707 0.00001 -0.00006 0.00009 0.00003 1.94710 A62 1.95102 0.00001 0.00006 -0.00004 0.00002 1.95104 A63 1.95360 -0.00001 -0.00017 0.00003 -0.00014 1.95347 A64 1.92728 0.00000 -0.00004 -0.00005 -0.00009 1.92719 A65 1.91232 0.00000 0.00011 0.00001 0.00012 1.91244 A66 1.89300 0.00000 -0.00001 -0.00001 -0.00002 1.89298 A67 1.87784 0.00000 0.00009 0.00000 0.00009 1.87793 A68 1.89836 0.00000 0.00003 0.00001 0.00004 1.89840 A69 1.89453 0.00001 -0.00003 0.00000 -0.00003 1.89450 A70 1.83977 0.00000 -0.00019 0.00007 -0.00011 1.83965 A71 1.94909 0.00000 0.00013 -0.00002 0.00011 1.94919 A72 1.87659 0.00000 0.00017 -0.00005 0.00012 1.87671 A73 1.95533 -0.00001 -0.00011 0.00000 -0.00011 1.95523 A74 1.94329 0.00000 0.00003 0.00000 0.00003 1.94332 A75 1.94913 0.00000 0.00002 0.00003 0.00005 1.94918 A76 1.91273 -0.00001 -0.00004 -0.00001 -0.00005 1.91268 A77 1.93029 0.00001 0.00025 -0.00003 0.00022 1.93051 A78 1.88052 0.00000 -0.00009 0.00002 -0.00006 1.88046 A79 1.89509 -0.00001 -0.00022 0.00002 -0.00020 1.89489 A80 1.89462 0.00000 0.00007 -0.00003 0.00004 1.89466 D1 -0.29506 -0.00001 -0.00128 0.00009 -0.00118 -0.29624 D2 2.07306 -0.00001 -0.00134 -0.00004 -0.00137 2.07169 D3 -2.00787 0.00000 -0.00123 0.00004 -0.00119 -2.00906 D4 0.29292 0.00000 0.00125 -0.00009 0.00115 0.29408 D5 -1.99120 -0.00001 0.00096 -0.00007 0.00090 -1.99030 D6 2.06450 0.00000 0.00092 0.00018 0.00110 2.06560 D7 1.08243 0.00001 -0.01426 -0.00255 -0.01682 1.06561 D8 -3.09300 0.00001 -0.01404 -0.00266 -0.01670 -3.10971 D9 -1.00441 0.00000 -0.01395 -0.00261 -0.01656 -1.02098 D10 3.10548 0.00000 -0.01428 -0.00266 -0.01694 3.08854 D11 -1.06996 0.00000 -0.01405 -0.00277 -0.01682 -1.08678 D12 1.01863 0.00000 -0.01397 -0.00272 -0.01668 1.00195 D13 -1.04064 -0.00001 -0.01426 -0.00283 -0.01710 -1.05774 D14 1.06711 -0.00002 -0.01404 -0.00295 -0.01698 1.05013 D15 -3.12748 -0.00002 -0.01395 -0.00290 -0.01684 3.13886 D16 1.87998 -0.00003 -0.00296 -0.00108 -0.00404 1.87594 D17 -1.41914 -0.00002 -0.00082 -0.00042 -0.00123 -1.42038 D18 0.33823 -0.00001 -0.00263 -0.00110 -0.00373 0.33450 D19 -2.96089 0.00000 -0.00049 -0.00044 -0.00093 -2.96182 D20 -2.08007 0.00000 -0.00261 -0.00093 -0.00353 -2.08360 D21 0.90400 0.00001 -0.00047 -0.00026 -0.00073 0.90327 D22 0.29254 0.00001 0.00132 -0.00008 0.00124 0.29377 D23 -2.01018 0.00002 0.00154 0.00059 0.00212 -2.00805 D24 2.08961 -0.00002 0.00062 0.00012 0.00074 2.09035 D25 -0.29461 -0.00001 -0.00130 0.00009 -0.00122 -0.29583 D26 2.05603 -0.00002 -0.00104 -0.00026 -0.00130 2.05473 D27 -2.02588 -0.00001 -0.00181 0.00000 -0.00181 -2.02769 D28 3.01045 -0.00002 0.00248 -0.00075 0.00174 3.01219 D29 -1.15553 0.00000 0.00345 -0.00068 0.00277 -1.15275 D30 0.92798 0.00000 0.00458 -0.00072 0.00386 0.93184 D31 0.98723 -0.00001 0.00242 -0.00017 0.00226 0.98949 D32 3.10443 0.00000 0.00339 -0.00009 0.00329 3.10773 D33 -1.09525 0.00001 0.00452 -0.00014 0.00438 -1.09087 D34 -1.16328 0.00000 0.00361 -0.00036 0.00325 -1.16003 D35 0.95392 0.00002 0.00458 -0.00029 0.00429 0.95821 D36 3.03743 0.00003 0.00571 -0.00033 0.00538 3.04281 D37 2.46925 -0.00001 -0.00180 0.00015 -0.00165 2.46760 D38 -0.64017 0.00001 0.00102 0.00102 0.00204 -0.63813 D39 -2.26689 0.00000 -0.00173 0.00024 -0.00149 -2.26838 D40 0.90687 0.00002 0.00109 0.00111 0.00220 0.90907 D41 0.08537 -0.00001 -0.00258 0.00000 -0.00258 0.08279 D42 -3.02405 0.00001 0.00024 0.00087 0.00111 -3.02294 D43 -2.63370 0.00000 0.00153 0.00027 0.00179 -2.63191 D44 -0.61123 0.00000 0.00153 0.00033 0.00186 -0.60937 D45 1.49242 0.00000 0.00163 0.00018 0.00181 1.49423 D46 0.66330 -0.00001 -0.00059 -0.00038 -0.00097 0.66233 D47 2.68577 -0.00001 -0.00059 -0.00032 -0.00091 2.68486 D48 -1.49376 -0.00001 -0.00049 -0.00047 -0.00096 -1.49472 D49 -2.35814 -0.00001 -0.00182 -0.00016 -0.00199 -2.36013 D50 -0.35183 0.00000 -0.00173 -0.00019 -0.00192 -0.35375 D51 1.76089 0.00000 -0.00174 -0.00015 -0.00190 1.75900 D52 0.64380 0.00000 0.00008 0.00043 0.00051 0.64432 D53 2.65012 0.00001 0.00017 0.00041 0.00058 2.65070 D54 -1.52034 0.00001 0.00016 0.00044 0.00060 -1.51974 D55 0.45603 0.00002 0.00396 0.00146 0.00542 0.46145 D56 2.47551 0.00002 0.00395 0.00144 0.00539 2.48091 D57 -1.64566 0.00002 0.00386 0.00145 0.00531 -1.64035 D58 -2.71454 0.00000 0.00141 0.00068 0.00209 -2.71244 D59 -0.69506 0.00000 0.00140 0.00066 0.00207 -0.69299 D60 1.46695 0.00000 0.00131 0.00067 0.00198 1.46894 D61 0.42485 -0.00001 -0.00171 0.00022 -0.00149 0.42336 D62 2.43264 0.00000 -0.00165 0.00022 -0.00143 2.43121 D63 -1.69096 -0.00001 -0.00164 0.00010 -0.00154 -1.69250 D64 -2.68548 0.00001 0.00104 0.00106 0.00210 -2.68339 D65 -0.67770 0.00001 0.00110 0.00106 0.00216 -0.67554 D66 1.48190 0.00001 0.00111 0.00094 0.00205 1.48394 D67 1.05457 0.00000 -0.00030 0.00002 -0.00028 1.05429 D68 -3.14062 0.00000 -0.00026 0.00001 -0.00025 -3.14086 D69 -1.06134 0.00000 -0.00024 0.00003 -0.00021 -1.06155 D70 -1.06822 0.00000 -0.00016 -0.00011 -0.00026 -1.06849 D71 1.01978 0.00000 -0.00011 -0.00012 -0.00023 1.01955 D72 3.09905 0.00000 -0.00009 -0.00011 -0.00020 3.09885 D73 3.10225 0.00000 -0.00025 -0.00009 -0.00035 3.10191 D74 -1.09294 0.00000 -0.00020 -0.00011 -0.00031 -1.09325 D75 0.98634 0.00000 -0.00019 -0.00009 -0.00028 0.98606 D76 1.05308 0.00000 0.00065 -0.00011 0.00054 1.05363 D77 3.13296 0.00000 0.00064 -0.00009 0.00056 3.13352 D78 -1.06361 0.00000 0.00061 -0.00005 0.00056 -1.06305 D79 -0.99229 0.00000 0.00055 -0.00010 0.00045 -0.99184 D80 1.08759 0.00000 0.00054 -0.00007 0.00046 1.08805 D81 -3.10899 0.00000 0.00050 -0.00004 0.00047 -3.10852 D82 -3.10302 0.00000 0.00048 -0.00012 0.00035 -3.10267 D83 -1.02314 0.00000 0.00047 -0.00010 0.00036 -1.02278 D84 1.06347 0.00000 0.00043 -0.00006 0.00037 1.06384 D85 -1.09867 0.00000 0.00043 0.00014 0.00057 -1.09810 D86 1.01223 0.00000 0.00026 0.00013 0.00039 1.01262 D87 3.10285 0.00000 0.00035 0.00011 0.00046 3.10332 D88 3.13467 0.00001 0.00038 0.00004 0.00042 3.13509 D89 -1.03762 0.00000 0.00022 0.00002 0.00024 -1.03738 D90 1.05301 0.00000 0.00030 0.00001 0.00031 1.05332 D91 1.02831 0.00000 0.00045 0.00002 0.00047 1.02877 D92 3.13921 -0.00001 0.00029 0.00000 0.00029 3.13949 D93 -1.05335 0.00000 0.00037 -0.00001 0.00036 -1.05299 D94 1.09397 0.00000 0.00052 0.00021 0.00073 1.09470 D95 -3.10677 0.00000 0.00040 0.00025 0.00065 -3.10612 D96 -1.01863 0.00000 0.00061 0.00018 0.00080 -1.01783 D97 -1.03556 0.00000 0.00055 0.00022 0.00077 -1.03479 D98 1.04688 0.00000 0.00043 0.00026 0.00069 1.04757 D99 3.13503 0.00000 0.00064 0.00019 0.00084 3.13586 D100 -3.13783 0.00000 0.00039 0.00029 0.00067 -3.13716 D101 -1.05538 0.00000 0.00027 0.00033 0.00059 -1.05479 D102 1.03276 0.00000 0.00048 0.00026 0.00074 1.03350 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.029543 0.001800 NO RMS Displacement 0.004809 0.001200 NO Predicted change in Energy=-4.668315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.240626 -2.407201 0.221765 2 12 0 -2.959541 -0.130466 -0.313501 3 17 0 -0.457585 0.037164 -0.360596 4 17 0 -2.634291 -2.292353 0.951680 5 6 0 -4.298398 0.115653 -1.909845 6 1 0 -5.337017 -0.137176 -1.649665 7 1 0 -4.320107 1.140562 -2.308701 8 1 0 -4.043052 -0.528866 -2.762063 9 6 0 0.695196 -3.801246 -1.035274 10 8 0 0.663358 -2.322404 2.096936 11 8 0 -3.377310 1.244023 1.186079 12 6 0 0.041843 -2.609609 3.375115 13 1 0 0.542369 -2.009706 4.143235 14 1 0 -0.988274 -2.260733 3.281302 15 6 0 0.081819 -4.094281 3.705046 16 1 0 1.106858 -4.472619 3.764059 17 1 0 -0.396918 -4.267151 4.674682 18 1 0 -0.459117 -4.672392 2.950827 19 6 0 -4.539061 2.103113 1.042536 20 1 0 -5.231051 1.548233 0.405646 21 1 0 -5.001529 2.225498 2.027824 22 6 0 -4.182050 3.440901 0.413355 23 1 0 -3.758992 3.294646 -0.584082 24 1 0 -5.085492 4.052160 0.316436 25 1 0 -3.462920 4.000625 1.019054 26 6 0 -2.579076 1.464991 2.375510 27 1 0 -1.573203 1.130740 2.111059 28 1 0 -2.532519 2.542427 2.567798 29 6 0 -3.125722 0.700685 3.572626 30 1 0 -4.130928 1.035431 3.846831 31 1 0 -3.164527 -0.370174 3.356103 32 1 0 -2.475125 0.861766 4.439143 33 6 0 2.102071 -2.131765 2.129378 34 1 0 2.529185 -2.826691 2.860310 35 1 0 2.457615 -2.434401 1.140311 36 6 0 2.470901 -0.687280 2.432272 37 1 0 2.121430 -0.379913 3.423103 38 1 0 3.560020 -0.574610 2.412757 39 1 0 2.038161 -0.015088 1.686467 40 1 0 1.754592 -3.574260 -1.225805 41 1 0 0.668517 -4.824699 -0.633688 42 1 0 0.221701 -3.853129 -2.025172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586437 0.000000 3 Cl 2.522129 2.508007 0.000000 4 Cl 2.505114 2.525911 3.447719 0.000000 5 C 5.232024 2.097958 4.142243 4.093418 0.000000 6 H 5.884596 2.727229 5.049847 4.326259 1.100157 7 H 5.969259 2.729007 4.464490 5.025631 1.099998 8 H 5.185539 2.707060 4.352356 4.345846 1.098582 9 C 2.097444 5.229979 4.064171 4.160557 6.406478 10 O 2.083421 4.872391 3.586577 3.490989 6.827696 11 O 4.909188 2.076654 3.517600 3.621184 3.421457 12 C 3.172440 5.362867 4.605473 3.624277 7.361763 13 H 4.018582 5.971382 5.047185 4.511882 8.036787 14 H 3.152966 4.620231 4.338823 2.852632 6.599404 15 C 3.883742 6.411740 5.821447 4.266758 8.272656 16 H 4.316191 7.212238 6.308597 5.163258 9.080871 17 H 4.828282 6.968584 6.624563 4.771416 8.819666 18 H 3.553393 6.126748 5.757208 3.793752 7.828894 19 C 6.284357 3.053293 4.784911 4.791297 3.567137 20 H 6.370527 2.914612 5.065218 4.668128 2.878129 21 H 6.884036 3.898985 5.580393 5.212761 4.522286 22 C 7.054915 3.844153 5.104514 5.962848 4.058087 23 H 6.748285 3.527567 4.643320 5.902379 3.486345 24 H 8.074963 4.734010 6.164097 6.831161 4.590417 25 H 7.216584 4.369784 5.161831 6.347657 4.936546 26 C 5.010074 3.149765 3.745089 4.018454 4.810514 27 H 4.226372 3.064485 2.923969 3.766648 4.962334 28 H 5.937631 3.953301 4.376893 5.098754 5.390440 29 C 5.404721 3.977488 4.798901 4.008633 5.636924 30 H 6.334609 4.476587 5.673838 4.657894 5.832097 31 H 4.745814 3.683134 4.615984 3.123648 5.408503 32 H 5.784929 4.879222 5.271426 4.704912 6.647606 33 C 3.033658 5.965967 4.178045 4.883225 7.895075 34 H 3.848342 6.889761 5.243729 5.530811 8.833326 35 H 2.850433 6.063601 4.106062 5.097379 7.839001 36 C 3.898313 6.110565 4.111078 5.552603 8.082208 37 H 4.465173 6.311949 4.598006 5.690540 8.360629 38 H 4.754340 7.080567 4.920052 6.592032 8.995337 39 H 3.613922 5.384256 3.228304 5.249539 7.287149 40 H 2.727340 5.908897 4.322580 5.064289 7.121943 41 H 2.720779 5.941476 4.998039 4.453617 7.120807 42 H 2.711675 5.187324 4.285629 4.410710 6.016296 6 7 8 9 10 6 H 0.000000 7 H 1.760980 0.000000 8 H 1.750770 1.751938 0.000000 9 C 7.084524 7.155163 6.011761 0.000000 10 O 7.403833 7.499113 6.998353 3.463918 0.000000 11 O 3.713436 3.621195 4.378832 6.853791 5.465900 12 C 7.764888 8.086789 7.660340 4.615020 1.450004 13 H 8.463524 8.671524 8.420339 5.481781 2.073586 14 H 6.909088 7.342891 6.989513 4.882631 2.033327 15 C 8.584602 9.107452 8.458737 4.788814 2.462470 16 H 9.467207 9.891317 9.201360 4.863518 2.756704 17 H 9.025444 9.664492 9.087037 5.832099 3.398677 18 H 8.094851 8.738439 7.915207 4.240323 2.740716 19 C 3.592156 3.493599 4.652775 8.159424 6.911014 20 H 2.660101 2.892005 3.969894 8.112557 7.251644 21 H 4.383915 4.521821 5.607871 8.840639 7.264925 22 C 4.288665 3.566540 5.085436 8.850692 7.715446 23 H 3.924670 2.815890 4.409482 8.390176 7.635200 24 H 4.634583 3.994316 5.616906 9.844768 8.766671 25 H 5.268369 4.470870 5.928718 9.076310 7.626840 26 C 5.135681 5.007821 5.702048 7.077257 4.993530 27 H 5.469640 5.203831 5.709796 6.274515 4.114196 28 H 5.729964 5.379678 6.334191 7.977623 5.839685 29 C 5.732727 6.017478 6.517789 7.489963 5.066938 30 H 5.748142 6.159336 6.792071 8.397612 6.109204 31 H 5.461843 5.975591 6.182956 6.778932 4.477656 32 H 6.801611 7.001077 7.499975 7.858999 5.047271 33 C 8.579020 8.464575 8.016110 3.844670 1.451650 34 H 9.457827 9.453601 8.949043 4.414618 2.078065 35 H 8.591711 8.403187 7.817817 3.115695 2.036427 36 C 8.827707 8.481487 8.332934 4.987363 2.460343 37 H 9.023322 8.755503 8.733803 5.797999 2.767303 38 H 9.790399 9.345073 9.197150 5.523343 3.397819 39 H 8.095551 7.597662 7.552122 4.852466 2.717034 40 H 7.892030 7.765577 6.726604 1.100066 3.714639 41 H 7.685800 7.954645 6.721833 1.099745 3.703757 42 H 6.696914 6.756135 5.457275 1.098539 4.419271 11 12 13 14 15 11 O 0.000000 12 C 5.597586 0.000000 13 H 5.890281 1.095636 0.000000 14 H 4.730831 1.091631 1.774489 0.000000 15 C 6.841656 1.521415 2.179351 2.164846 0.000000 16 H 7.709328 2.180903 2.555066 3.084651 1.094225 17 H 7.171201 2.151471 2.502151 2.513349 1.095110 18 H 6.828920 2.164729 3.084592 2.491048 1.093466 19 C 1.452000 6.973906 7.235368 6.055023 8.176135 20 H 2.034201 7.342262 7.743441 6.385826 8.423217 21 H 2.076034 7.115410 7.290180 6.148470 8.282096 22 C 2.463936 7.951225 8.120422 7.136803 9.262547 23 H 2.735728 8.061130 8.305744 7.313023 9.367213 24 H 3.399970 8.945628 9.113914 8.088896 10.224885 25 H 2.762985 7.844080 7.869366 7.102552 9.236192 26 C 1.449397 4.946796 4.994175 4.151159 6.305040 27 H 2.030572 4.265727 4.297416 3.635065 5.707954 28 H 2.075734 5.815719 5.714792 5.095500 7.223157 29 C 2.460512 4.585906 4.596380 3.663816 5.770404 30 H 2.773275 5.560653 5.585734 4.589204 6.639374 31 H 2.712916 3.911041 4.129010 2.883727 4.952726 32 H 3.397423 4.417887 4.175905 3.647097 5.624879 33 C 6.504565 2.454533 2.550134 3.300575 3.227323 34 H 7.366169 2.549317 2.502158 3.587487 2.882701 35 H 6.897771 3.295604 3.586933 4.060562 3.870075 36 C 6.283669 3.237997 2.897488 3.893905 4.351474 37 H 6.154477 3.049349 2.380808 3.637011 4.246886 38 H 7.275900 4.176712 3.763013 4.927917 5.114292 39 H 5.582390 3.683526 3.500229 4.092155 4.953964 40 H 7.441066 5.003252 5.722229 5.437158 5.232770 41 H 7.517290 4.622753 5.546088 4.964477 4.438731 42 H 7.017547 5.544528 6.445950 5.670841 5.736996 16 17 18 19 20 16 H 0.000000 17 H 1.769970 0.000000 18 H 1.775819 1.771937 0.000000 19 C 9.084236 8.422001 8.136030 0.000000 20 H 9.364757 8.684020 8.242904 1.091958 0.000000 21 H 9.229934 8.388254 8.310615 1.095284 1.772802 22 C 10.090766 9.586459 9.280329 1.520856 2.163945 23 H 10.144615 9.805045 9.319788 2.161977 2.489273 24 H 11.086170 10.497046 10.220624 2.150486 2.509740 25 H 10.010684 9.545686 9.379542 2.181555 3.084929 26 C 7.125264 6.550226 6.518641 2.454701 3.304582 27 H 6.427501 6.090406 5.968479 3.299025 4.057411 28 H 7.992933 7.441109 7.516603 2.558443 3.597971 29 C 6.686887 5.774106 6.030536 3.219578 3.896217 30 H 7.601307 6.538008 6.845748 3.028298 3.648971 31 H 5.936431 4.958301 5.098291 3.655008 4.081177 32 H 6.460805 5.538972 6.075053 4.163858 4.933099 33 C 3.023611 4.157329 3.699898 7.951103 8.383812 34 H 2.355601 3.732151 3.513510 8.807234 9.240486 35 H 3.586493 4.898889 4.098036 8.339788 8.690034 36 C 4.238285 5.105709 4.973431 7.671846 8.271928 37 H 4.230348 4.797827 5.030670 7.496310 8.178128 38 H 4.799843 5.865878 5.764963 8.639608 9.263795 39 H 5.005327 5.739258 5.433736 6.939832 7.544927 40 H 5.111296 6.318610 4.852902 8.774281 8.814805 41 H 4.433540 5.442867 3.760785 8.827410 8.746392 42 H 5.889182 6.741079 5.088740 8.219033 8.050844 21 22 23 24 25 21 H 0.000000 22 C 2.180656 0.000000 23 H 3.083671 1.093275 0.000000 24 H 2.504514 1.095097 1.773235 0.000000 25 H 2.556562 1.094216 1.776545 1.768917 0.000000 26 C 2.562720 3.213067 3.674102 4.149139 3.008421 27 H 3.599839 3.876226 4.089492 4.908313 3.605516 28 H 2.547161 2.858292 3.464739 3.723653 2.321766 29 C 2.868818 4.313421 4.940433 5.067134 4.186172 30 H 2.341579 4.192572 4.987523 4.740837 4.151498 31 H 3.446218 4.921322 5.413811 5.699712 4.965352 32 H 3.749260 5.076663 5.727130 5.830038 4.746071 33 C 8.334098 8.572602 8.435689 9.653432 8.355127 34 H 9.106553 9.503208 9.427394 10.572284 9.268645 35 H 8.839750 8.895661 8.627961 9.982620 8.745113 36 C 8.030259 8.085769 7.985342 9.167231 7.693105 37 H 7.711778 7.961851 8.008700 9.013012 7.493566 38 H 9.016036 8.947714 8.804551 10.027285 8.496875 39 H 7.395539 7.228810 7.051008 8.316606 6.843485 40 H 9.479899 9.335045 8.831381 10.359901 9.467878 41 H 9.430713 9.640770 9.248192 10.621204 9.883657 42 H 8.981014 8.862410 8.307426 9.805254 9.193758 26 27 28 29 30 26 C 0.000000 27 H 1.092446 0.000000 28 H 1.095450 1.766850 0.000000 29 C 1.521864 2.175187 2.180271 0.000000 30 H 2.181181 3.092563 2.542022 1.094387 0.000000 31 H 2.161514 2.516980 3.082872 1.093218 1.774957 32 H 2.152503 2.511133 2.515919 1.095480 1.767110 33 C 5.908500 4.914459 6.596947 6.118460 7.199379 34 H 6.689387 5.749106 7.384703 6.702817 7.761850 35 H 6.488392 5.468097 7.190826 6.849714 7.922998 36 C 5.489787 4.445576 5.956810 5.877843 6.967988 37 H 5.157120 4.201648 5.561552 5.359353 6.424541 38 H 6.469147 5.417492 6.845363 6.904406 7.987459 39 H 4.897377 3.812500 5.311191 5.543972 6.620305 40 H 7.559379 6.659273 8.377626 8.069546 9.034393 41 H 7.691705 6.930094 8.647005 7.913229 8.800617 42 H 7.449346 6.720791 8.341717 7.954735 8.793396 31 32 33 34 35 31 H 0.000000 32 H 1.779304 0.000000 33 C 5.687276 5.936915 0.000000 34 H 6.220823 6.414090 1.095267 0.000000 35 H 6.385863 6.788147 1.093735 1.765619 0.000000 36 C 5.719446 5.557899 1.521288 2.182588 2.172964 37 H 5.286391 4.868514 2.177862 2.543565 3.089512 38 H 6.793470 6.526285 2.151895 2.516901 2.508633 39 H 5.475558 5.358718 2.163464 3.086118 2.515413 40 H 7.446999 8.346285 3.668622 4.225540 2.718828 41 H 7.103059 8.243299 4.116006 4.434201 3.472962 42 H 7.249527 8.443368 4.874338 5.499635 4.127030 36 37 38 39 40 36 C 0.000000 37 H 1.094692 0.000000 38 H 1.095106 1.768685 0.000000 39 H 1.093312 1.776496 1.776687 0.000000 40 H 4.714794 5.652501 5.049416 4.607542 0.000000 41 H 5.455908 6.190689 5.975356 5.512840 1.758909 42 H 5.911878 6.734679 6.448897 5.639711 1.751146 41 42 41 H 0.000000 42 H 1.754942 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.744030 -1.304342 0.013237 2 12 0 -1.832935 -1.139133 0.214625 3 17 0 -0.141753 -0.986258 -1.631082 4 17 0 0.088459 -0.713714 1.798130 5 6 0 -3.298061 -2.613009 0.501892 6 1 0 -3.829291 -2.517540 1.460551 7 1 0 -4.070992 -2.620074 -0.280747 8 1 0 -2.867887 -3.623866 0.502980 9 6 0 3.074804 -2.923120 -0.075505 10 8 0 2.735162 0.523910 -0.112435 11 8 0 -2.725060 0.727167 0.031509 12 6 0 2.741541 1.579158 0.882010 13 1 0 2.870292 2.537029 0.365944 14 1 0 1.746838 1.559906 1.331291 15 6 0 3.815502 1.358754 1.936872 16 1 0 4.818612 1.334757 1.500383 17 1 0 3.785506 2.174949 2.666387 18 1 0 3.646081 0.419416 2.470361 19 6 0 -4.160859 0.836558 0.218106 20 1 0 -4.430347 0.006653 0.874616 21 1 0 -4.369892 1.773685 0.745121 22 6 0 -4.913505 0.747195 -1.100431 23 1 0 -4.719854 -0.211944 -1.588081 24 1 0 -5.989635 0.825686 -0.913288 25 1 0 -4.634083 1.551231 -1.788005 26 6 0 -2.043516 1.958848 -0.313757 27 1 0 -1.150960 1.647935 -0.861587 28 1 0 -2.677835 2.525489 -1.004097 29 6 0 -1.686275 2.772215 0.921914 30 1 0 -2.576631 3.092438 1.471828 31 1 0 -1.055739 2.185750 1.595419 32 1 0 -1.139824 3.673329 0.622813 33 6 0 3.658156 0.700980 -1.218788 34 1 0 4.577152 1.157723 -0.836112 35 1 0 3.907483 -0.309899 -1.553775 36 6 0 3.039003 1.519479 -2.341742 37 1 0 2.791332 2.534024 -2.013553 38 1 0 3.749296 1.601124 -3.171245 39 1 0 2.127766 1.040439 -2.709845 40 1 0 3.652640 -2.961737 -1.010791 41 1 0 3.812319 -2.915637 0.740248 42 1 0 2.558956 -3.890588 -0.006996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4489828 0.1998973 0.1816907 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.3217691979 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8470 LenP2D= 22926. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000891 0.000162 -0.000053 Ang= 0.10 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -579.003918951 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8470 LenP2D= 22926. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000063079 0.000024923 -0.000028387 2 12 0.000052284 0.000093555 -0.000031894 3 17 -0.000074016 -0.000013180 -0.000008321 4 17 -0.000023555 -0.000026577 0.000024844 5 6 -0.000028365 -0.000037478 0.000003140 6 1 0.000002484 0.000010591 -0.000010063 7 1 0.000007858 0.000003252 0.000003261 8 1 0.000009689 -0.000001892 0.000005279 9 6 -0.000008398 0.000006939 -0.000012620 10 8 0.000017589 -0.000036337 0.000029626 11 8 -0.000060128 -0.000064800 0.000011239 12 6 0.000006385 0.000025289 0.000006875 13 1 0.000007367 -0.000000186 -0.000003132 14 1 -0.000002606 -0.000001672 -0.000000704 15 6 0.000008430 0.000001627 -0.000005646 16 1 0.000002034 -0.000004010 0.000001447 17 1 0.000000926 0.000005266 0.000001752 18 1 -0.000000430 0.000001606 0.000000923 19 6 0.000062639 -0.000025643 -0.000002216 20 1 -0.000011932 0.000000690 0.000005241 21 1 -0.000000202 0.000004703 0.000009362 22 6 -0.000008401 0.000012083 -0.000003971 23 1 -0.000000854 -0.000005687 0.000002887 24 1 0.000002552 -0.000000858 -0.000000853 25 1 0.000006012 -0.000001658 0.000000649 26 6 0.000034409 0.000041092 0.000024447 27 1 -0.000009342 0.000000964 -0.000004102 28 1 -0.000008099 0.000005057 -0.000000317 29 6 0.000001023 0.000001873 -0.000010960 30 1 -0.000000849 0.000001169 -0.000003206 31 1 -0.000002929 -0.000001262 0.000000101 32 1 0.000002237 -0.000000165 -0.000001390 33 6 -0.000052578 0.000000883 -0.000004348 34 1 0.000006899 -0.000005766 -0.000005407 35 1 0.000002669 -0.000002633 -0.000002275 36 6 -0.000006401 0.000002652 0.000024647 37 1 0.000004198 -0.000003984 -0.000004946 38 1 0.000001881 -0.000001907 -0.000003912 39 1 -0.000001079 -0.000001396 -0.000016883 40 1 0.000003515 -0.000007052 -0.000007928 41 1 -0.000006151 0.000000706 0.000012026 42 1 0.000000155 -0.000000774 0.000005733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093555 RMS 0.000020535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054128 RMS 0.000011033 Search for a local minimum. Step number 43 out of a maximum of 50 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 32 33 34 35 36 37 38 39 40 41 42 43 DE= -1.75D-06 DEPred=-4.67D-08 R= 3.75D+01 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 2.5227D+00 1.6221D-01 Trust test= 3.75D+01 RLast= 5.41D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00011 0.00057 0.00243 0.00245 0.00271 Eigenvalues --- 0.00274 0.00292 0.00393 0.00465 0.00771 Eigenvalues --- 0.01036 0.01372 0.01413 0.01628 0.01664 Eigenvalues --- 0.02021 0.02875 0.04255 0.04415 0.04483 Eigenvalues --- 0.04611 0.04858 0.05146 0.05259 0.05325 Eigenvalues --- 0.05354 0.05378 0.05380 0.05402 0.05440 Eigenvalues --- 0.05478 0.05515 0.05526 0.05612 0.05645 Eigenvalues --- 0.05666 0.05697 0.05843 0.05974 0.07945 Eigenvalues --- 0.09142 0.09686 0.09696 0.09796 0.10015 Eigenvalues --- 0.10980 0.11076 0.11174 0.11237 0.12054 Eigenvalues --- 0.12382 0.12996 0.13031 0.13096 0.13238 Eigenvalues --- 0.13862 0.14101 0.14469 0.15026 0.15272 Eigenvalues --- 0.15595 0.15752 0.15942 0.15981 0.15996 Eigenvalues --- 0.16006 0.16013 0.16027 0.16041 0.16092 Eigenvalues --- 0.16102 0.16128 0.16230 0.16291 0.16560 Eigenvalues --- 0.16853 0.17085 0.19452 0.22841 0.23025 Eigenvalues --- 0.23401 0.24093 0.24819 0.27012 0.28528 Eigenvalues --- 0.28566 0.28826 0.29624 0.30665 0.35860 Eigenvalues --- 0.36967 0.37107 0.37181 0.37201 0.37215 Eigenvalues --- 0.37225 0.37230 0.37230 0.37232 0.37233 Eigenvalues --- 0.37234 0.37235 0.37236 0.37242 0.37248 Eigenvalues --- 0.37272 0.37284 0.37304 0.37320 0.37359 Eigenvalues --- 0.37371 0.37393 0.37520 0.37687 0.38608 Eigenvalues --- 0.38868 0.41579 0.43031 0.51663 0.56321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-7.94818296D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.93534 -1.20737 -0.31143 1.23910 -0.65565 Iteration 1 RMS(Cart)= 0.00280255 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76613 0.00000 0.00016 -0.00005 0.00012 4.76625 R2 4.73398 0.00003 0.00022 0.00026 0.00049 4.73447 R3 3.96360 0.00000 -0.00001 -0.00003 -0.00004 3.96355 R4 3.93709 0.00002 0.00015 -0.00001 0.00014 3.93724 R5 4.73945 -0.00005 -0.00100 -0.00011 -0.00111 4.73833 R6 4.77328 0.00003 -0.00007 0.00016 0.00009 4.77337 R7 3.96457 0.00000 -0.00005 0.00002 -0.00003 3.96453 R8 3.92431 -0.00001 0.00074 -0.00030 0.00044 3.92475 R9 2.07900 -0.00001 0.00001 -0.00002 0.00000 2.07899 R10 2.07870 0.00000 -0.00006 0.00000 -0.00006 2.07864 R11 2.07602 0.00000 0.00005 0.00000 0.00005 2.07606 R12 2.07882 0.00000 -0.00002 0.00002 0.00000 2.07882 R13 2.07822 0.00000 0.00000 0.00001 0.00002 2.07823 R14 2.07594 -0.00001 0.00000 -0.00002 -0.00002 2.07592 R15 2.74011 -0.00001 0.00004 -0.00001 0.00003 2.74014 R16 2.74322 -0.00005 -0.00002 -0.00007 -0.00009 2.74313 R17 2.74388 -0.00005 -0.00022 0.00003 -0.00019 2.74369 R18 2.73896 0.00002 0.00016 -0.00006 0.00011 2.73907 R19 2.07045 0.00000 0.00000 -0.00001 -0.00001 2.07044 R20 2.06288 0.00000 0.00000 0.00000 -0.00001 2.06288 R21 2.87506 0.00000 -0.00003 0.00001 -0.00002 2.87504 R22 2.06778 0.00000 0.00000 0.00000 0.00001 2.06779 R23 2.06946 0.00000 0.00000 0.00000 0.00001 2.06946 R24 2.06635 0.00000 0.00000 -0.00001 0.00000 2.06635 R25 2.06350 0.00000 0.00003 0.00000 0.00003 2.06353 R26 2.06979 0.00001 0.00005 -0.00001 0.00004 2.06982 R27 2.87400 0.00000 0.00005 -0.00001 0.00004 2.87404 R28 2.06599 0.00000 0.00000 -0.00001 -0.00001 2.06598 R29 2.06943 0.00000 0.00000 0.00000 -0.00001 2.06943 R30 2.06777 0.00000 0.00001 0.00000 0.00001 2.06778 R31 2.06442 -0.00001 -0.00002 0.00000 -0.00002 2.06440 R32 2.07010 0.00000 -0.00002 0.00001 -0.00001 2.07009 R33 2.87591 -0.00001 -0.00005 -0.00001 -0.00006 2.87585 R34 2.06809 0.00000 0.00002 -0.00001 0.00001 2.06810 R35 2.06588 0.00000 0.00000 0.00000 0.00000 2.06589 R36 2.07016 0.00000 0.00001 -0.00001 0.00000 2.07016 R37 2.06975 0.00000 0.00001 0.00001 0.00002 2.06977 R38 2.06686 0.00000 0.00001 0.00000 0.00001 2.06687 R39 2.87482 0.00000 0.00000 0.00001 0.00001 2.87483 R40 2.06867 -0.00001 0.00001 -0.00002 -0.00001 2.06866 R41 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R42 2.06606 0.00001 0.00000 0.00001 0.00002 2.06608 A1 1.51141 -0.00001 -0.00037 0.00004 -0.00033 1.51109 A2 2.14617 0.00000 0.00042 -0.00003 0.00039 2.14656 A3 1.77797 0.00002 0.00030 0.00023 0.00052 1.77850 A4 2.25418 0.00000 -0.00037 0.00004 -0.00034 2.25384 A5 1.72185 0.00000 -0.00008 -0.00013 -0.00021 1.72164 A6 1.95290 0.00000 0.00010 -0.00010 0.00000 1.95290 A7 1.50891 0.00001 -0.00008 0.00008 -0.00001 1.50891 A8 2.23255 -0.00001 0.00035 -0.00033 0.00001 2.23257 A9 1.74164 -0.00001 0.00006 0.00022 0.00029 1.74192 A10 2.16966 -0.00001 -0.00040 -0.00016 -0.00056 2.16910 A11 1.80359 -0.00002 -0.00039 -0.00011 -0.00050 1.80309 A12 1.92136 0.00003 0.00035 0.00032 0.00066 1.92202 A13 1.58750 0.00001 0.00008 0.00005 0.00012 1.58762 A14 1.58713 -0.00001 -0.00013 -0.00008 -0.00021 1.58692 A15 1.97748 0.00003 -0.00024 0.00016 -0.00008 1.97740 A16 1.97992 -0.00002 0.00093 -0.00008 0.00085 1.98077 A17 1.95315 -0.00002 -0.00069 -0.00011 -0.00080 1.95236 A18 1.85589 0.00000 0.00000 0.00002 0.00002 1.85591 A19 1.84218 0.00000 -0.00005 0.00003 -0.00002 1.84216 A20 1.84413 0.00001 0.00003 -0.00002 0.00001 1.84413 A21 1.97832 0.00002 -0.00007 0.00012 0.00005 1.97837 A22 1.97019 -0.00002 -0.00006 -0.00010 -0.00015 1.97004 A23 1.95965 0.00000 0.00005 -0.00002 0.00003 1.95968 A24 1.85317 0.00000 0.00005 0.00003 0.00007 1.85324 A25 1.84290 -0.00001 0.00003 -0.00003 0.00000 1.84291 A26 1.84901 0.00001 0.00001 -0.00001 0.00000 1.84901 A27 2.21348 0.00004 0.00016 0.00018 0.00034 2.21383 A28 2.04372 -0.00002 0.00001 -0.00013 -0.00012 2.04360 A29 2.01653 -0.00002 0.00003 -0.00005 -0.00002 2.01652 A30 2.07280 0.00001 0.00003 -0.00009 -0.00006 2.07273 A31 2.19285 0.00003 0.00006 0.00004 0.00009 2.19294 A32 2.01703 -0.00004 -0.00017 0.00004 -0.00013 2.01690 A33 1.88991 0.00000 0.00001 -0.00004 -0.00004 1.88988 A34 1.83944 0.00000 0.00002 0.00005 0.00007 1.83951 A35 1.95324 0.00000 -0.00011 0.00002 -0.00009 1.95315 A36 1.89268 0.00000 0.00001 0.00004 0.00005 1.89273 A37 1.95011 0.00000 0.00003 -0.00003 0.00000 1.95011 A38 1.93404 0.00000 0.00003 -0.00002 0.00001 1.93404 A39 1.95381 0.00001 -0.00001 0.00002 0.00001 1.95382 A40 1.91194 -0.00001 0.00002 -0.00002 0.00000 1.91194 A41 1.93195 0.00000 -0.00003 -0.00001 -0.00004 1.93191 A42 1.88303 0.00000 0.00000 0.00000 0.00000 1.88303 A43 1.89422 0.00000 0.00002 0.00002 0.00004 1.89427 A44 1.88704 0.00000 -0.00001 0.00000 -0.00002 1.88703 A45 1.83801 0.00001 0.00017 0.00002 0.00020 1.83821 A46 1.89127 0.00000 -0.00003 0.00000 -0.00004 1.89123 A47 1.95360 -0.00001 0.00002 -0.00002 0.00001 1.95360 A48 1.89008 0.00000 -0.00010 0.00001 -0.00009 1.88998 A49 1.93312 0.00000 -0.00004 -0.00001 -0.00004 1.93308 A50 1.95302 0.00000 -0.00002 0.00000 -0.00002 1.95300 A51 1.92901 -0.00001 -0.00007 -0.00006 -0.00013 1.92888 A52 1.91128 0.00001 0.00010 -0.00001 0.00009 1.91137 A53 1.95544 0.00000 -0.00007 0.00003 -0.00005 1.95539 A54 1.88932 0.00000 0.00002 0.00000 0.00002 1.88934 A55 1.89561 0.00000 -0.00002 0.00003 0.00001 1.89562 A56 1.88142 0.00000 0.00005 0.00002 0.00007 1.88149 A57 1.83567 0.00000 0.00010 0.00001 0.00011 1.83579 A58 1.89379 0.00001 -0.00007 0.00005 -0.00001 1.89377 A59 1.95103 -0.00003 -0.00029 0.00001 -0.00029 1.95074 A60 1.87999 0.00000 0.00009 0.00000 0.00008 1.88008 A61 1.94710 0.00001 0.00014 -0.00008 0.00006 1.94716 A62 1.95104 0.00001 0.00004 0.00001 0.00005 1.95109 A63 1.95347 -0.00001 -0.00009 -0.00002 -0.00011 1.95336 A64 1.92719 0.00000 -0.00003 0.00001 -0.00002 1.92717 A65 1.91244 0.00000 0.00007 0.00001 0.00007 1.91251 A66 1.89298 0.00000 -0.00002 -0.00002 -0.00004 1.89294 A67 1.87793 0.00000 0.00007 0.00001 0.00008 1.87802 A68 1.89840 0.00000 0.00000 0.00002 0.00001 1.89842 A69 1.89450 0.00000 0.00005 0.00000 0.00005 1.89455 A70 1.83965 0.00000 -0.00002 -0.00001 -0.00004 1.83962 A71 1.94919 -0.00001 0.00010 0.00001 0.00011 1.94930 A72 1.87671 0.00000 -0.00001 -0.00004 -0.00004 1.87667 A73 1.95523 0.00000 -0.00009 0.00005 -0.00004 1.95519 A74 1.94332 0.00000 -0.00003 -0.00001 -0.00004 1.94328 A75 1.94918 0.00000 0.00002 0.00003 0.00005 1.94923 A76 1.91268 0.00000 -0.00004 0.00001 -0.00003 1.91265 A77 1.93051 -0.00001 0.00011 -0.00009 0.00003 1.93053 A78 1.88046 0.00000 -0.00003 0.00002 -0.00001 1.88045 A79 1.89489 0.00001 -0.00008 0.00005 -0.00002 1.89486 A80 1.89466 0.00000 0.00001 -0.00002 -0.00001 1.89465 D1 -0.29624 0.00000 -0.00085 0.00015 -0.00071 -0.29695 D2 2.07169 -0.00001 -0.00142 0.00021 -0.00121 2.07048 D3 -2.00906 0.00001 -0.00069 0.00027 -0.00042 -2.00947 D4 0.29408 -0.00001 0.00079 -0.00016 0.00063 0.29470 D5 -1.99030 0.00000 0.00079 -0.00019 0.00060 -1.98970 D6 2.06560 0.00001 0.00104 0.00008 0.00112 2.06672 D7 1.06561 0.00001 -0.00605 -0.00107 -0.00711 1.05850 D8 -3.10971 0.00001 -0.00608 -0.00102 -0.00709 -3.11680 D9 -1.02098 0.00001 -0.00607 -0.00111 -0.00718 -1.02815 D10 3.08854 0.00000 -0.00657 -0.00099 -0.00756 3.08098 D11 -1.08678 0.00000 -0.00660 -0.00094 -0.00754 -1.09432 D12 1.00195 0.00000 -0.00660 -0.00103 -0.00763 0.99433 D13 -1.05774 -0.00001 -0.00695 -0.00128 -0.00823 -1.06597 D14 1.05013 -0.00001 -0.00698 -0.00123 -0.00821 1.04192 D15 3.13886 -0.00002 -0.00698 -0.00132 -0.00830 3.13057 D16 1.87594 -0.00001 -0.00240 -0.00059 -0.00299 1.87295 D17 -1.42038 -0.00001 -0.00072 -0.00057 -0.00128 -1.42166 D18 0.33450 -0.00001 -0.00205 -0.00064 -0.00269 0.33181 D19 -2.96182 -0.00001 -0.00036 -0.00062 -0.00098 -2.96280 D20 -2.08360 0.00000 -0.00158 -0.00052 -0.00210 -2.08570 D21 0.90327 0.00000 0.00011 -0.00050 -0.00039 0.90288 D22 0.29377 0.00000 0.00086 -0.00014 0.00072 0.29450 D23 -2.00805 0.00001 0.00129 0.00021 0.00150 -2.00655 D24 2.09035 -0.00002 0.00045 -0.00025 0.00020 2.09056 D25 -0.29583 0.00000 -0.00086 0.00016 -0.00070 -0.29653 D26 2.05473 -0.00001 -0.00070 -0.00031 -0.00101 2.05372 D27 -2.02769 0.00001 -0.00092 -0.00009 -0.00101 -2.02869 D28 3.01219 -0.00001 0.00072 0.00040 0.00112 3.01331 D29 -1.15275 0.00000 0.00125 0.00050 0.00175 -1.15100 D30 0.93184 -0.00001 0.00145 0.00033 0.00178 0.93362 D31 0.98949 0.00001 0.00095 0.00084 0.00178 0.99127 D32 3.10773 0.00001 0.00148 0.00093 0.00241 3.11014 D33 -1.09087 0.00000 0.00167 0.00077 0.00244 -1.08843 D34 -1.16003 0.00001 0.00152 0.00081 0.00233 -1.15770 D35 0.95821 0.00001 0.00205 0.00090 0.00296 0.96117 D36 3.04281 0.00000 0.00224 0.00074 0.00299 3.04579 D37 2.46760 0.00000 -0.00088 -0.00031 -0.00119 2.46641 D38 -0.63813 0.00001 0.00198 0.00031 0.00229 -0.63584 D39 -2.26838 0.00000 -0.00102 -0.00019 -0.00121 -2.26959 D40 0.90907 0.00001 0.00184 0.00043 0.00227 0.91134 D41 0.08279 -0.00001 -0.00158 -0.00026 -0.00184 0.08095 D42 -3.02294 0.00001 0.00128 0.00036 0.00164 -3.02130 D43 -2.63191 0.00000 0.00112 -0.00009 0.00103 -2.63087 D44 -0.60937 0.00000 0.00115 -0.00004 0.00111 -0.60826 D45 1.49423 0.00000 0.00115 -0.00003 0.00112 1.49535 D46 0.66233 0.00000 -0.00054 -0.00011 -0.00064 0.66168 D47 2.68486 0.00000 -0.00051 -0.00006 -0.00057 2.68429 D48 -1.49472 0.00000 -0.00051 -0.00005 -0.00056 -1.49528 D49 -2.36013 0.00000 -0.00097 0.00021 -0.00076 -2.36089 D50 -0.35375 0.00000 -0.00096 0.00016 -0.00081 -0.35456 D51 1.75900 0.00000 -0.00096 0.00014 -0.00082 1.75818 D52 0.64432 0.00001 0.00053 0.00025 0.00079 0.64510 D53 2.65070 0.00000 0.00054 0.00020 0.00074 2.65144 D54 -1.51974 0.00001 0.00055 0.00018 0.00073 -1.51901 D55 0.46145 0.00001 0.00358 0.00054 0.00412 0.46557 D56 2.48091 0.00001 0.00353 0.00056 0.00409 2.48499 D57 -1.64035 0.00001 0.00350 0.00054 0.00404 -1.63631 D58 -2.71244 0.00000 0.00100 -0.00002 0.00098 -2.71146 D59 -0.69299 0.00000 0.00096 0.00000 0.00096 -0.69204 D60 1.46894 0.00000 0.00093 -0.00002 0.00091 1.46985 D61 0.42336 -0.00001 -0.00092 -0.00083 -0.00174 0.42161 D62 2.43121 0.00000 -0.00080 -0.00080 -0.00160 2.42961 D63 -1.69250 -0.00001 -0.00099 -0.00074 -0.00173 -1.69423 D64 -2.68339 0.00001 0.00186 -0.00022 0.00164 -2.68175 D65 -0.67554 0.00001 0.00198 -0.00019 0.00179 -0.67375 D66 1.48394 0.00001 0.00179 -0.00013 0.00165 1.48560 D67 1.05429 0.00000 -0.00002 -0.00015 -0.00016 1.05413 D68 -3.14086 0.00000 0.00000 -0.00015 -0.00016 -3.14102 D69 -1.06155 0.00000 -0.00002 -0.00018 -0.00020 -1.06175 D70 -1.06849 0.00000 0.00003 -0.00008 -0.00005 -1.06854 D71 1.01955 0.00000 0.00004 -0.00009 -0.00005 1.01950 D72 3.09885 0.00000 0.00002 -0.00011 -0.00009 3.09877 D73 3.10191 0.00000 -0.00004 -0.00009 -0.00012 3.10178 D74 -1.09325 0.00000 -0.00002 -0.00009 -0.00012 -1.09336 D75 0.98606 0.00000 -0.00004 -0.00012 -0.00016 0.98590 D76 1.05363 0.00000 0.00035 -0.00001 0.00034 1.05397 D77 3.13352 0.00000 0.00039 -0.00005 0.00034 3.13386 D78 -1.06305 0.00001 0.00047 -0.00002 0.00046 -1.06260 D79 -0.99184 0.00000 0.00014 -0.00002 0.00012 -0.99172 D80 1.08805 0.00000 0.00018 -0.00007 0.00012 1.08817 D81 -3.10852 0.00000 0.00027 -0.00003 0.00023 -3.10828 D82 -3.10267 0.00000 0.00031 -0.00003 0.00029 -3.10238 D83 -1.02278 0.00000 0.00035 -0.00007 0.00028 -1.02250 D84 1.06384 0.00000 0.00044 -0.00004 0.00040 1.06424 D85 -1.09810 0.00000 0.00038 -0.00016 0.00022 -1.09788 D86 1.01262 0.00000 0.00028 -0.00020 0.00009 1.01270 D87 3.10332 0.00000 0.00030 -0.00016 0.00014 3.10346 D88 3.13509 0.00001 0.00036 -0.00013 0.00023 3.13532 D89 -1.03738 0.00000 0.00025 -0.00016 0.00009 -1.03729 D90 1.05332 0.00001 0.00027 -0.00013 0.00014 1.05347 D91 1.02877 0.00000 0.00012 -0.00008 0.00004 1.02881 D92 3.13949 -0.00001 0.00001 -0.00011 -0.00010 3.13940 D93 -1.05299 -0.00001 0.00003 -0.00008 -0.00004 -1.05304 D94 1.09470 0.00000 0.00006 -0.00006 0.00001 1.09470 D95 -3.10612 0.00000 0.00001 -0.00001 0.00000 -3.10612 D96 -1.01783 0.00000 0.00007 -0.00009 -0.00002 -1.01785 D97 -1.03479 0.00000 -0.00001 -0.00010 -0.00011 -1.03490 D98 1.04757 0.00000 -0.00006 -0.00005 -0.00011 1.04746 D99 3.13586 0.00000 -0.00001 -0.00012 -0.00013 3.13573 D100 -3.13716 0.00000 0.00008 -0.00008 0.00000 -3.13716 D101 -1.05479 0.00000 0.00003 -0.00003 0.00000 -1.05480 D102 1.03350 0.00000 0.00008 -0.00010 -0.00002 1.03348 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.015408 0.001800 NO RMS Displacement 0.002803 0.001200 NO Predicted change in Energy=-1.961089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.239671 -2.405471 0.221332 2 12 0 -2.959124 -0.129373 -0.312857 3 17 0 -0.457812 0.039462 -0.358463 4 17 0 -2.633510 -2.291617 0.951715 5 6 0 -4.297131 0.115422 -1.910093 6 1 0 -5.335933 -0.136774 -1.650041 7 1 0 -4.318480 1.139454 -2.311133 8 1 0 -4.041304 -0.530955 -2.760790 9 6 0 0.695569 -3.798551 -1.037171 10 8 0 0.664143 -2.323302 2.096784 11 8 0 -3.378978 1.243618 1.187838 12 6 0 0.042081 -2.609211 3.375007 13 1 0 0.543447 -2.009809 4.142961 14 1 0 -0.987545 -2.258935 3.281045 15 6 0 0.079997 -4.093840 3.705318 16 1 0 1.104509 -4.473610 3.764367 17 1 0 -0.398928 -4.265788 4.675029 18 1 0 -0.461835 -4.671348 2.951285 19 6 0 -4.540292 2.102985 1.043442 20 1 0 -5.233295 1.547263 0.408364 21 1 0 -5.001834 2.227729 2.028890 22 6 0 -4.183066 3.439261 0.411129 23 1 0 -3.761251 3.290544 -0.586466 24 1 0 -5.086140 4.051014 0.313941 25 1 0 -3.462780 3.999636 1.014857 26 6 0 -2.580391 1.466014 2.376835 27 1 0 -1.574290 1.132601 2.112238 28 1 0 -2.534902 2.543588 2.568576 29 6 0 -3.126074 0.701700 3.574344 30 1 0 -4.131608 1.035583 3.848420 31 1 0 -3.163884 -0.369284 3.358255 32 1 0 -2.475550 0.863761 4.440735 33 6 0 2.102975 -2.133966 2.129453 34 1 0 2.529422 -2.829414 2.860291 35 1 0 2.458346 -2.436772 1.140368 36 6 0 2.473222 -0.689891 2.432609 37 1 0 2.123972 -0.382276 3.423436 38 1 0 3.562461 -0.578346 2.413230 39 1 0 2.041267 -0.017125 1.686852 40 1 0 1.752924 -3.567431 -1.233959 41 1 0 0.675450 -4.821047 -0.632752 42 1 0 0.217025 -3.855096 -2.024371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586280 0.000000 3 Cl 2.522190 2.507418 0.000000 4 Cl 2.505372 2.525959 3.447341 0.000000 5 C 5.230761 2.097940 4.141702 4.092850 0.000000 6 H 5.883954 2.727148 5.049287 4.326150 1.100155 7 H 5.967961 2.729630 4.464041 5.025689 1.099969 8 H 5.182594 2.706429 4.351778 4.343329 1.098606 9 C 2.097421 5.229176 4.064637 4.160443 6.403767 10 O 2.083495 4.873167 3.587433 3.490946 6.827641 11 O 4.909708 2.076888 3.517705 3.620685 3.422427 12 C 3.172784 5.362571 4.604797 3.623810 7.361024 13 H 4.018581 5.971461 5.046271 4.511820 8.036620 14 H 3.153194 4.619339 4.336965 2.852376 6.598397 15 C 3.884706 6.410849 5.821318 4.265379 8.271033 16 H 4.317072 7.211745 6.309231 5.161869 9.079451 17 H 4.829240 6.967319 6.623797 4.770091 8.817869 18 H 3.554743 6.125407 5.757272 3.791777 7.826600 19 C 6.284695 3.053369 4.784361 4.791322 3.568320 20 H 6.371450 2.916011 5.066234 4.668095 2.881287 21 H 6.885637 3.900304 5.579973 5.214763 4.524825 22 C 7.053176 3.841529 5.101807 5.961235 4.055736 23 H 6.745269 3.523365 4.640498 5.899010 3.481459 24 H 8.073602 4.732093 6.161664 6.830163 4.588873 25 H 7.214119 4.366372 5.157404 6.345986 4.933416 26 C 5.011343 3.150102 3.744629 4.019152 4.811346 27 H 4.227847 3.064544 2.923327 3.767497 4.962627 28 H 5.938925 3.953143 4.376358 5.099331 5.390726 29 C 5.406341 3.978553 4.798453 4.010081 5.638631 30 H 6.335913 4.477507 5.673350 4.658911 5.833916 31 H 4.747354 3.684637 4.615614 3.125396 5.410609 32 H 5.787089 4.880246 5.270962 4.706870 6.649150 33 C 3.033583 5.967254 4.179850 4.883258 7.895507 34 H 3.848598 6.890808 5.245417 5.530620 8.833485 35 H 2.850421 6.065058 4.108796 5.097417 7.839354 36 C 3.897787 6.112458 4.112541 5.553132 8.083642 37 H 4.464705 6.313613 4.598504 5.691101 8.362105 38 H 4.753841 7.082669 4.922049 6.592525 8.996979 39 H 3.613118 5.386589 3.229847 5.250455 7.289092 40 H 2.727354 5.905258 4.320130 5.064156 7.115036 41 H 2.720645 5.943422 4.998406 4.456205 7.122281 42 H 2.711672 5.186349 4.289317 4.407619 6.012959 6 7 8 9 10 6 H 0.000000 7 H 1.760969 0.000000 8 H 1.750773 1.751938 0.000000 9 C 7.082601 7.151753 6.007164 0.000000 10 O 7.404088 7.499796 6.996411 3.463961 0.000000 11 O 3.713315 3.624405 4.379435 6.853909 5.467717 12 C 7.764476 8.086975 7.657754 4.616156 1.450020 13 H 8.463701 8.672457 8.418357 5.482381 2.073568 14 H 6.908521 7.342795 6.986783 4.883675 2.033393 15 C 8.583155 9.106682 8.455166 4.791381 2.462400 16 H 9.465900 9.890753 9.197913 4.865974 2.756552 17 H 9.023818 9.663642 9.083352 5.834849 3.398634 18 H 8.092676 8.736829 7.910958 4.243718 2.740679 19 C 3.592272 3.497251 4.653903 8.159125 6.912864 20 H 2.661493 2.898078 3.972829 8.112874 7.253400 21 H 4.386004 4.526269 5.610168 8.841786 7.267722 22 C 4.285505 3.566253 5.083679 8.847858 7.716476 23 H 3.918842 2.812857 4.405675 8.385800 7.635391 24 H 4.632190 3.994683 5.616057 9.842222 8.767907 25 H 5.265004 4.469347 5.925913 9.072728 7.627687 26 C 5.135920 5.010453 5.702398 7.078347 4.996433 27 H 5.469554 5.205462 5.709640 6.275930 4.117534 28 H 5.729472 5.381849 6.334367 7.978727 5.843209 29 C 5.734171 6.020988 6.518513 7.491547 5.069473 30 H 5.749600 6.163262 6.792927 8.398779 6.111428 31 H 5.463963 5.979243 6.183746 6.780488 4.479205 32 H 6.802971 7.004293 7.500586 7.861336 5.050658 33 C 8.579668 8.465764 8.014755 3.844365 1.451603 34 H 9.458183 9.454592 8.947285 4.415026 2.078066 35 H 8.592273 8.404024 7.816433 3.115044 2.036363 36 C 8.829319 8.483914 8.332809 4.986300 2.460401 37 H 9.025000 8.758204 8.733693 5.797265 2.767433 38 H 9.792170 9.347710 9.197281 5.522142 3.397831 39 H 8.097669 7.600522 7.552696 4.850813 2.717162 40 H 7.886345 7.757385 6.717476 1.100064 3.718488 41 H 7.688564 7.955116 6.721697 1.099754 3.699895 42 H 6.693384 6.752672 5.452119 1.098529 4.419302 11 12 13 14 15 11 O 0.000000 12 C 5.597467 0.000000 13 H 5.890921 1.095629 0.000000 14 H 4.729518 1.091628 1.774513 0.000000 15 C 6.840371 1.521404 2.179336 2.164840 0.000000 16 H 7.708881 2.180903 2.555081 3.084651 1.094229 17 H 7.169013 2.151463 2.502121 2.513388 1.095113 18 H 6.826880 2.164690 3.084554 2.490954 1.093464 19 C 1.451900 6.974176 7.236469 6.054356 8.175164 20 H 2.034274 7.342127 7.744076 6.384813 8.421581 21 H 2.075934 7.116817 7.292198 6.149192 8.282370 22 C 2.463876 7.951129 8.121506 7.135630 9.261372 23 H 2.735725 8.060130 8.306120 7.310800 9.365027 24 H 3.399937 8.945802 9.115219 8.088118 10.223946 25 H 2.762713 7.844183 7.870725 7.101557 9.235486 26 C 1.449454 4.947844 4.995888 4.150903 6.305117 27 H 2.030700 4.267130 4.299230 3.634955 5.708788 28 H 2.075771 5.817431 5.717372 5.095700 7.223942 29 C 2.460294 4.586836 4.597932 3.663972 5.770030 30 H 2.772801 5.561323 5.587244 4.589215 6.638454 31 H 2.712642 3.910980 4.129332 2.883261 4.951316 32 H 3.397324 4.419929 4.178566 3.648325 5.625786 33 C 6.507420 2.454494 2.549854 3.300468 3.227522 34 H 7.368574 2.549566 2.502217 3.587692 2.883146 35 H 6.900861 3.295707 3.586740 4.060578 3.870581 36 C 6.287778 3.237645 2.896811 3.893410 4.351343 37 H 6.158238 3.048910 2.380050 3.636435 4.246528 38 H 7.280434 4.176422 3.762380 4.927478 5.114269 39 H 5.587266 3.683140 3.499532 4.091560 4.953827 40 H 7.439605 5.008766 5.727153 5.441286 5.241398 41 H 7.518849 4.621202 5.543276 4.964652 4.438721 42 H 7.017579 5.544016 6.445744 5.669758 5.736298 16 17 18 19 20 16 H 0.000000 17 H 1.769977 0.000000 18 H 1.775848 1.771928 0.000000 19 C 9.083987 8.420249 8.134204 0.000000 20 H 9.363836 8.681422 8.240413 1.091973 0.000000 21 H 9.230777 8.387762 8.310214 1.095303 1.772770 22 C 10.090401 9.584797 9.278036 1.520876 2.163943 23 H 10.143345 9.802382 9.316306 2.161898 2.489102 24 H 11.085973 10.495629 10.218580 2.150567 2.509849 25 H 10.010786 9.544699 9.377707 2.181544 3.084913 26 C 7.126209 6.549353 6.518089 2.454564 3.304449 27 H 6.429237 6.090318 5.968868 3.298657 4.057518 28 H 7.994767 7.440909 7.516607 2.557685 3.597292 29 C 6.687135 5.772760 6.029595 3.220105 3.895997 30 H 7.600999 6.536108 6.844059 3.028906 3.648221 31 H 5.935452 4.955967 5.096513 3.655814 4.081357 32 H 6.462339 5.538910 6.075438 4.164185 4.932783 33 C 3.023873 4.157419 3.700265 7.953878 8.386564 34 H 2.356079 3.732516 3.514061 8.809674 9.242674 35 H 3.587054 4.899300 4.098806 8.342645 8.693084 36 C 4.238334 5.105362 4.973488 7.675892 8.276039 37 H 4.230195 4.797205 5.030454 7.500221 8.181880 38 H 4.800018 5.865625 5.765165 8.644100 9.268389 39 H 5.005382 5.738892 5.433793 6.944477 7.549907 40 H 5.121021 6.327266 4.862104 8.771816 8.812751 41 H 4.431642 5.443816 3.763130 8.829259 8.749432 42 H 5.888945 6.740180 5.087659 8.218411 8.050446 21 22 23 24 25 21 H 0.000000 22 C 2.180675 0.000000 23 H 3.083620 1.093271 0.000000 24 H 2.504501 1.095093 1.773240 0.000000 25 H 2.556679 1.094220 1.776550 1.768960 0.000000 26 C 2.562160 3.213452 3.674846 4.149282 3.008794 27 H 3.599209 3.875586 4.089317 4.907555 3.604238 28 H 2.544952 2.858890 3.466434 3.723510 2.322731 29 C 2.869785 4.314789 4.941447 5.068530 4.188165 30 H 2.342903 4.194674 4.989011 4.743048 4.154759 31 H 3.448151 4.922327 5.414057 5.701049 4.966721 32 H 3.749602 5.078045 5.728442 5.831311 4.748155 33 C 8.337434 8.574836 8.437456 9.655746 8.357094 34 H 9.109651 9.505377 9.429029 10.574544 9.270816 35 H 8.843151 8.897636 8.629454 9.984669 8.746590 36 C 8.034423 8.089651 7.989200 9.171090 7.696610 37 H 7.715828 7.965983 8.012788 9.017136 7.497614 38 H 9.020473 8.952250 8.809270 10.031765 8.501023 39 H 7.400110 7.233007 7.055342 8.320731 6.846932 40 H 9.479284 9.329311 8.823672 10.354202 9.461567 41 H 9.434041 9.639894 9.245775 10.620999 9.881498 42 H 8.981435 8.860029 8.303880 9.802951 9.191011 26 27 28 29 30 26 C 0.000000 27 H 1.092435 0.000000 28 H 1.095445 1.766891 0.000000 29 C 1.521832 2.175193 2.180276 0.000000 30 H 2.181079 3.092509 2.541958 1.094392 0.000000 31 H 2.161473 2.516948 3.082862 1.093220 1.774937 32 H 2.152529 2.511263 2.516013 1.095481 1.767169 33 C 5.912272 4.918641 6.601685 6.121410 7.202146 34 H 6.692878 5.753051 7.389291 6.705465 7.764272 35 H 6.492261 5.472395 7.195575 6.852736 7.925799 36 C 5.494546 4.450446 5.962816 5.881513 6.971768 37 H 5.161645 4.206095 5.567457 5.362906 6.428314 38 H 6.474207 5.422559 6.851894 6.908198 7.991447 39 H 4.902601 3.817731 5.317519 5.548039 6.624571 40 H 7.559829 6.660157 8.377905 8.071547 9.035819 41 H 7.693194 6.931250 8.648278 7.915300 8.802773 42 H 7.450528 6.722906 8.343346 7.955269 8.793124 31 32 33 34 35 31 H 0.000000 32 H 1.779316 0.000000 33 C 5.688924 5.940646 0.000000 34 H 6.222052 6.417717 1.095276 0.000000 35 H 6.387723 6.791854 1.093742 1.765604 0.000000 36 C 5.721588 5.562081 1.521295 2.182574 2.172947 37 H 5.288274 4.872690 2.177901 2.543620 3.089524 38 H 6.795623 6.530546 2.151879 2.516811 2.508584 39 H 5.478248 5.362972 2.163498 3.086135 2.515411 40 H 7.449267 8.349707 3.672859 4.232080 2.722763 41 H 7.105407 8.245369 4.109502 4.427772 3.465175 42 H 7.249420 8.444831 4.875792 5.500830 4.129253 36 37 38 39 40 36 C 0.000000 37 H 1.094687 0.000000 38 H 1.095108 1.768674 0.000000 39 H 1.093322 1.776485 1.776690 0.000000 40 H 4.716225 5.654575 5.050845 4.606404 0.000000 41 H 5.449299 6.184946 5.967692 5.506695 1.758964 42 H 5.913849 6.736136 6.451460 5.641902 1.751139 41 42 41 H 0.000000 42 H 1.754941 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.743618 -1.304502 0.013649 2 12 0 -1.833142 -1.138271 0.215041 3 17 0 -0.142445 -0.985983 -1.630358 4 17 0 0.088230 -0.711509 1.798288 5 6 0 -3.297046 -2.613031 0.503863 6 1 0 -3.829091 -2.516235 1.461934 7 1 0 -4.069402 -2.623424 -0.279265 8 1 0 -2.864991 -3.623104 0.507703 9 6 0 3.073045 -2.924449 -0.073358 10 8 0 2.736453 0.522901 -0.112170 11 8 0 -2.725504 0.728190 0.032070 12 6 0 2.741349 1.579895 0.880451 13 1 0 2.871135 2.536816 0.362899 14 1 0 1.745940 1.561608 1.328198 15 6 0 3.813606 1.361097 1.937363 16 1 0 4.817391 1.336031 1.502480 17 1 0 3.782705 2.178614 2.665362 18 1 0 3.643042 0.422783 2.472282 19 6 0 -4.161394 0.837153 0.217433 20 1 0 -4.430850 0.009426 0.876725 21 1 0 -4.371400 1.775995 0.741038 22 6 0 -4.913217 0.742656 -1.101239 23 1 0 -4.718763 -0.218198 -1.585169 24 1 0 -5.989507 0.821336 -0.915126 25 1 0 -4.633622 1.544265 -1.791578 26 6 0 -2.044641 1.959549 -0.315923 27 1 0 -1.152367 1.648105 -0.863886 28 1 0 -2.679765 2.524789 -1.006663 29 6 0 -1.686920 2.774912 0.918253 30 1 0 -2.577110 3.095396 1.468295 31 1 0 -1.055662 2.189721 1.592193 32 1 0 -1.141115 3.675867 0.617497 33 6 0 3.660714 0.698304 -1.217669 34 1 0 4.579457 1.155224 -0.834571 35 1 0 3.910102 -0.313090 -1.551072 36 6 0 3.043195 1.515541 -2.342450 37 1 0 2.795443 2.530603 -2.015940 38 1 0 3.754551 1.595854 -3.171174 39 1 0 2.132248 1.036327 -2.711073 40 1 0 3.645611 -2.968741 -1.011626 41 1 0 3.815071 -2.912588 0.738255 42 1 0 2.557150 -3.891244 0.003622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4490009 0.1998731 0.1816619 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.2713816670 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8469 LenP2D= 22923. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000511 0.000098 0.000033 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003919726 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8469 LenP2D= 22923. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000027774 0.000014279 -0.000001468 2 12 0.000001596 0.000092284 0.000007201 3 17 -0.000020827 -0.000007613 -0.000017067 4 17 -0.000008755 -0.000030974 0.000018980 5 6 -0.000021829 -0.000055051 -0.000000347 6 1 0.000001207 0.000009873 -0.000010268 7 1 0.000016853 0.000011626 0.000010758 8 1 -0.000003345 0.000006489 0.000000904 9 6 0.000011081 0.000017675 -0.000006640 10 8 0.000002713 -0.000014564 0.000018291 11 8 -0.000004989 -0.000061975 -0.000012378 12 6 0.000015926 0.000019894 0.000004812 13 1 0.000002034 0.000000324 0.000000035 14 1 -0.000000996 -0.000003914 -0.000003483 15 6 0.000003426 -0.000000758 -0.000003892 16 1 0.000000846 -0.000002142 0.000000699 17 1 0.000001570 0.000004249 0.000001649 18 1 0.000000462 0.000000808 0.000000953 19 6 0.000010849 0.000001299 0.000002863 20 1 -0.000002892 -0.000002167 0.000005155 21 1 0.000003961 0.000000605 0.000004090 22 6 0.000000839 0.000002155 -0.000002575 23 1 -0.000001892 -0.000000895 0.000000930 24 1 0.000000618 -0.000000670 -0.000000481 25 1 0.000002583 -0.000001514 0.000001273 26 6 0.000010790 0.000016810 0.000001623 27 1 -0.000003650 0.000003715 -0.000003489 28 1 -0.000003781 0.000004750 -0.000000214 29 6 -0.000000087 0.000001989 -0.000000646 30 1 0.000000267 0.000000274 0.000000744 31 1 -0.000000744 -0.000000085 -0.000002109 32 1 -0.000000291 0.000000586 -0.000000395 33 6 -0.000030840 -0.000009817 -0.000007511 34 1 -0.000000438 -0.000004262 -0.000004605 35 1 0.000003147 -0.000000553 -0.000001291 36 6 -0.000006255 0.000004283 0.000015912 37 1 0.000003985 -0.000002860 -0.000004202 38 1 0.000000466 -0.000000461 -0.000004631 39 1 -0.000000232 -0.000001517 -0.000011296 40 1 -0.000001209 -0.000011749 -0.000006352 41 1 -0.000005592 -0.000000867 0.000006809 42 1 -0.000004350 0.000000439 0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092284 RMS 0.000013945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039687 RMS 0.000007925 Search for a local minimum. Step number 44 out of a maximum of 50 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 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -7.74D-07 DEPred=-1.96D-07 R= 3.95D+00 Trust test= 3.95D+00 RLast= 2.67D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00010 0.00057 0.00239 0.00244 0.00253 Eigenvalues --- 0.00272 0.00292 0.00384 0.00438 0.00763 Eigenvalues --- 0.00990 0.01342 0.01407 0.01560 0.01639 Eigenvalues --- 0.02029 0.02890 0.03957 0.04396 0.04450 Eigenvalues --- 0.04553 0.04822 0.05152 0.05220 0.05324 Eigenvalues --- 0.05343 0.05364 0.05380 0.05406 0.05432 Eigenvalues --- 0.05477 0.05491 0.05519 0.05548 0.05612 Eigenvalues --- 0.05646 0.05666 0.05736 0.05971 0.07534 Eigenvalues --- 0.09164 0.09640 0.09709 0.09797 0.10006 Eigenvalues --- 0.11031 0.11084 0.11163 0.11277 0.12018 Eigenvalues --- 0.12338 0.12965 0.13029 0.13233 0.13239 Eigenvalues --- 0.13695 0.14115 0.14604 0.15097 0.15449 Eigenvalues --- 0.15522 0.15772 0.15924 0.15970 0.15998 Eigenvalues --- 0.16006 0.16017 0.16029 0.16044 0.16062 Eigenvalues --- 0.16100 0.16136 0.16243 0.16290 0.16527 Eigenvalues --- 0.16608 0.17084 0.19254 0.22697 0.23003 Eigenvalues --- 0.23363 0.24039 0.24797 0.26949 0.28527 Eigenvalues --- 0.28545 0.28827 0.29628 0.30576 0.35679 Eigenvalues --- 0.36916 0.37085 0.37183 0.37212 0.37218 Eigenvalues --- 0.37224 0.37229 0.37231 0.37232 0.37233 Eigenvalues --- 0.37234 0.37234 0.37238 0.37242 0.37247 Eigenvalues --- 0.37270 0.37280 0.37304 0.37310 0.37353 Eigenvalues --- 0.37361 0.37383 0.37522 0.37692 0.38109 Eigenvalues --- 0.38866 0.41530 0.42768 0.51629 0.54463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.59195620D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.94431 -1.12537 -0.14120 0.52135 -0.19908 Iteration 1 RMS(Cart)= 0.00171965 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76625 0.00000 0.00010 -0.00005 0.00005 4.76630 R2 4.73447 0.00001 0.00027 0.00012 0.00039 4.73486 R3 3.96355 0.00000 -0.00005 0.00003 -0.00003 3.96352 R4 3.93724 0.00000 0.00030 -0.00011 0.00019 3.93742 R5 4.73833 -0.00001 -0.00074 0.00003 -0.00071 4.73763 R6 4.77337 0.00003 0.00032 0.00019 0.00051 4.77388 R7 3.96453 0.00000 0.00001 -0.00001 -0.00001 3.96453 R8 3.92475 -0.00003 0.00005 -0.00022 -0.00016 3.92459 R9 2.07899 -0.00001 -0.00005 0.00000 -0.00004 2.07895 R10 2.07864 0.00001 0.00001 0.00001 0.00002 2.07866 R11 2.07606 0.00000 0.00001 0.00000 0.00000 2.07607 R12 2.07882 0.00000 0.00002 -0.00002 -0.00001 2.07881 R13 2.07823 0.00000 0.00002 0.00000 0.00002 2.07825 R14 2.07592 0.00000 -0.00003 0.00002 -0.00001 2.07591 R15 2.74014 -0.00001 -0.00001 0.00000 -0.00001 2.74013 R16 2.74313 -0.00003 -0.00016 0.00002 -0.00015 2.74299 R17 2.74369 -0.00001 -0.00021 0.00010 -0.00011 2.74358 R18 2.73907 0.00000 0.00014 -0.00006 0.00007 2.73914 R19 2.07044 0.00000 0.00000 0.00000 -0.00001 2.07043 R20 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R21 2.87504 0.00000 -0.00001 0.00000 -0.00001 2.87503 R22 2.06779 0.00000 0.00000 0.00000 0.00000 2.06780 R23 2.06946 0.00000 0.00001 0.00000 0.00001 2.06947 R24 2.06635 0.00000 0.00000 0.00000 0.00000 2.06634 R25 2.06353 0.00000 0.00003 -0.00001 0.00002 2.06355 R26 2.06982 0.00000 0.00003 -0.00001 0.00002 2.06984 R27 2.87404 0.00000 0.00006 -0.00002 0.00004 2.87408 R28 2.06598 0.00000 0.00000 0.00000 -0.00001 2.06598 R29 2.06943 0.00000 -0.00002 0.00001 -0.00001 2.06942 R30 2.06778 0.00000 0.00001 0.00000 0.00001 2.06778 R31 2.06440 0.00000 -0.00004 0.00001 -0.00002 2.06438 R32 2.07009 0.00000 -0.00001 0.00001 0.00000 2.07009 R33 2.87585 0.00000 -0.00007 0.00003 -0.00003 2.87581 R34 2.06810 0.00000 0.00001 0.00000 0.00001 2.06811 R35 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R36 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 R37 2.06977 0.00000 0.00002 -0.00001 0.00002 2.06979 R38 2.06687 0.00000 0.00002 0.00000 0.00001 2.06689 R39 2.87483 0.00000 0.00003 -0.00001 0.00003 2.87486 R40 2.06866 0.00000 -0.00002 0.00000 -0.00002 2.06864 R41 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R42 2.06608 0.00001 0.00003 0.00000 0.00003 2.06611 A1 1.51109 0.00000 -0.00021 0.00007 -0.00013 1.51095 A2 2.14656 -0.00001 0.00014 -0.00001 0.00013 2.14669 A3 1.77850 0.00002 0.00056 0.00009 0.00066 1.77916 A4 2.25384 0.00000 -0.00020 -0.00004 -0.00024 2.25360 A5 1.72164 0.00000 -0.00022 -0.00006 -0.00027 1.72137 A6 1.95290 0.00000 0.00000 -0.00003 -0.00003 1.95287 A7 1.50891 0.00000 -0.00005 0.00004 -0.00001 1.50890 A8 2.23257 -0.00001 -0.00007 -0.00016 -0.00023 2.23234 A9 1.74192 0.00000 0.00005 0.00013 0.00019 1.74211 A10 2.16910 0.00000 -0.00031 -0.00004 -0.00034 2.16876 A11 1.80309 -0.00001 -0.00021 -0.00007 -0.00028 1.80281 A12 1.92202 0.00002 0.00050 0.00010 0.00061 1.92263 A13 1.58762 0.00000 0.00019 0.00005 0.00024 1.58786 A14 1.58692 -0.00001 -0.00007 -0.00002 -0.00010 1.58682 A15 1.97740 0.00003 0.00039 0.00004 0.00043 1.97783 A16 1.98077 -0.00004 -0.00013 -0.00006 -0.00019 1.98058 A17 1.95236 0.00001 -0.00036 0.00003 -0.00032 1.95203 A18 1.85591 0.00001 0.00002 0.00000 0.00002 1.85593 A19 1.84216 -0.00001 0.00010 -0.00001 0.00010 1.84225 A20 1.84413 0.00001 -0.00002 0.00000 -0.00003 1.84411 A21 1.97837 0.00002 0.00014 0.00017 0.00031 1.97868 A22 1.97004 -0.00001 -0.00019 -0.00008 -0.00027 1.96976 A23 1.95968 -0.00001 0.00001 -0.00006 -0.00005 1.95964 A24 1.85324 0.00000 0.00004 -0.00002 0.00002 1.85326 A25 1.84291 0.00000 -0.00001 0.00002 0.00001 1.84292 A26 1.84901 0.00001 0.00002 -0.00003 -0.00001 1.84900 A27 2.21383 0.00003 0.00028 0.00009 0.00037 2.21420 A28 2.04360 -0.00002 -0.00019 -0.00008 -0.00026 2.04334 A29 2.01652 -0.00001 -0.00002 0.00000 -0.00002 2.01650 A30 2.07273 0.00001 -0.00002 -0.00004 -0.00006 2.07267 A31 2.19294 0.00002 0.00009 0.00005 0.00015 2.19309 A32 2.01690 -0.00003 -0.00014 -0.00002 -0.00016 2.01674 A33 1.88988 0.00000 -0.00002 0.00004 0.00002 1.88989 A34 1.83951 0.00000 0.00003 -0.00003 0.00001 1.83951 A35 1.95315 0.00000 0.00000 -0.00002 -0.00003 1.95312 A36 1.89273 0.00000 0.00004 0.00002 0.00006 1.89279 A37 1.95011 0.00000 -0.00001 0.00001 0.00000 1.95011 A38 1.93404 0.00000 -0.00004 -0.00002 -0.00006 1.93399 A39 1.95382 0.00000 0.00005 0.00000 0.00005 1.95387 A40 1.91194 -0.00001 -0.00005 0.00000 -0.00005 1.91189 A41 1.93191 0.00000 -0.00002 0.00000 -0.00002 1.93189 A42 1.88303 0.00000 -0.00001 0.00000 -0.00001 1.88302 A43 1.89427 0.00000 0.00003 0.00001 0.00003 1.89430 A44 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A45 1.83821 0.00000 0.00012 0.00001 0.00013 1.83833 A46 1.89123 0.00000 0.00004 -0.00009 -0.00004 1.89119 A47 1.95360 -0.00001 0.00001 -0.00002 0.00000 1.95360 A48 1.88998 0.00000 -0.00009 0.00003 -0.00006 1.88992 A49 1.93308 0.00000 -0.00006 0.00005 -0.00001 1.93307 A50 1.95300 0.00000 -0.00002 0.00001 0.00000 1.95300 A51 1.92888 0.00000 -0.00011 0.00004 -0.00007 1.92881 A52 1.91137 0.00000 0.00006 -0.00001 0.00006 1.91143 A53 1.95539 0.00000 0.00000 -0.00004 -0.00004 1.95535 A54 1.88934 0.00000 0.00002 -0.00002 0.00000 1.88934 A55 1.89562 0.00000 -0.00002 0.00002 0.00000 1.89563 A56 1.88149 0.00000 0.00005 0.00000 0.00005 1.88154 A57 1.83579 0.00000 0.00002 0.00005 0.00007 1.83586 A58 1.89377 0.00000 -0.00003 -0.00002 -0.00005 1.89373 A59 1.95074 -0.00001 -0.00018 -0.00001 -0.00019 1.95055 A60 1.88008 0.00000 0.00010 -0.00005 0.00005 1.88013 A61 1.94716 0.00001 0.00006 0.00004 0.00010 1.94726 A62 1.95109 0.00000 0.00003 -0.00001 0.00003 1.95112 A63 1.95336 0.00000 -0.00005 0.00001 -0.00004 1.95332 A64 1.92717 0.00000 0.00001 -0.00004 -0.00004 1.92714 A65 1.91251 0.00000 0.00003 0.00003 0.00005 1.91257 A66 1.89294 0.00000 -0.00003 0.00000 -0.00003 1.89291 A67 1.87802 0.00000 0.00005 -0.00001 0.00004 1.87806 A68 1.89842 0.00000 0.00000 0.00002 0.00002 1.89844 A69 1.89455 0.00000 0.00005 0.00000 0.00005 1.89460 A70 1.83962 0.00000 0.00002 0.00000 0.00002 1.83964 A71 1.94930 -0.00001 0.00006 -0.00002 0.00003 1.94933 A72 1.87667 0.00000 -0.00009 0.00001 -0.00007 1.87659 A73 1.95519 0.00001 -0.00001 0.00002 0.00002 1.95521 A74 1.94328 0.00000 -0.00004 -0.00001 -0.00005 1.94323 A75 1.94923 0.00000 0.00003 0.00002 0.00005 1.94928 A76 1.91265 0.00000 -0.00001 0.00000 -0.00002 1.91263 A77 1.93053 -0.00001 -0.00004 0.00001 -0.00003 1.93050 A78 1.88045 0.00000 0.00001 0.00000 0.00001 1.88046 A79 1.89486 0.00001 0.00004 -0.00001 0.00003 1.89489 A80 1.89465 0.00000 -0.00003 -0.00001 -0.00004 1.89460 D1 -0.29695 0.00000 -0.00026 0.00022 -0.00004 -0.29699 D2 2.07048 0.00000 -0.00062 0.00023 -0.00039 2.07009 D3 -2.00947 0.00001 0.00002 0.00027 0.00029 -2.00918 D4 0.29470 -0.00001 0.00019 -0.00023 -0.00004 0.29466 D5 -1.98970 0.00000 0.00032 -0.00026 0.00006 -1.98964 D6 2.06672 0.00001 0.00074 -0.00012 0.00061 2.06733 D7 1.05850 0.00001 -0.00278 0.00033 -0.00245 1.05605 D8 -3.11680 0.00001 -0.00277 0.00037 -0.00240 -3.11920 D9 -1.02815 0.00000 -0.00287 0.00023 -0.00265 -1.03080 D10 3.08098 0.00000 -0.00318 0.00040 -0.00278 3.07819 D11 -1.09432 0.00000 -0.00317 0.00043 -0.00274 -1.09706 D12 0.99433 0.00000 -0.00327 0.00029 -0.00298 0.99134 D13 -1.06597 -0.00001 -0.00373 0.00023 -0.00350 -1.06947 D14 1.04192 0.00000 -0.00372 0.00027 -0.00345 1.03847 D15 3.13057 -0.00001 -0.00382 0.00013 -0.00370 3.12687 D16 1.87295 0.00000 -0.00162 -0.00040 -0.00202 1.87092 D17 -1.42166 0.00000 -0.00098 -0.00028 -0.00126 -1.42292 D18 0.33181 -0.00001 -0.00144 -0.00048 -0.00192 0.32989 D19 -2.96280 -0.00001 -0.00080 -0.00036 -0.00116 -2.96396 D20 -2.08570 0.00000 -0.00102 -0.00037 -0.00139 -2.08709 D21 0.90288 -0.00001 -0.00038 -0.00024 -0.00063 0.90225 D22 0.29450 0.00000 0.00025 -0.00022 0.00003 0.29453 D23 -2.00655 0.00000 0.00078 -0.00012 0.00066 -2.00589 D24 2.09056 -0.00001 0.00003 -0.00029 -0.00026 2.09029 D25 -0.29653 0.00001 -0.00024 0.00024 0.00000 -0.29654 D26 2.05372 -0.00001 -0.00056 0.00004 -0.00052 2.05319 D27 -2.02869 0.00001 -0.00029 0.00009 -0.00020 -2.02890 D28 3.01331 0.00000 0.00035 0.00045 0.00081 3.01412 D29 -1.15100 0.00000 0.00058 0.00044 0.00102 -1.14998 D30 0.93362 -0.00001 0.00020 0.00042 0.00062 0.93424 D31 0.99127 0.00001 0.00089 0.00061 0.00149 0.99276 D32 3.11014 0.00001 0.00111 0.00059 0.00171 3.11184 D33 -1.08843 0.00000 0.00073 0.00057 0.00130 -1.08712 D34 -1.15770 0.00001 0.00094 0.00063 0.00158 -1.15612 D35 0.96117 0.00001 0.00117 0.00062 0.00179 0.96296 D36 3.04579 0.00000 0.00079 0.00060 0.00139 3.04718 D37 2.46641 0.00000 -0.00042 -0.00019 -0.00061 2.46580 D38 -0.63584 0.00001 0.00155 0.00010 0.00165 -0.63419 D39 -2.26959 0.00000 -0.00049 -0.00013 -0.00062 -2.27021 D40 0.91134 0.00001 0.00147 0.00017 0.00164 0.91298 D41 0.08095 0.00000 -0.00069 -0.00015 -0.00084 0.08011 D42 -3.02130 0.00001 0.00127 0.00014 0.00141 -3.01988 D43 -2.63087 0.00000 0.00030 0.00020 0.00050 -2.63037 D44 -0.60826 0.00000 0.00035 0.00023 0.00058 -0.60768 D45 1.49535 0.00000 0.00033 0.00017 0.00050 1.49585 D46 0.66168 0.00000 -0.00032 0.00009 -0.00023 0.66145 D47 2.68429 0.00000 -0.00026 0.00012 -0.00015 2.68414 D48 -1.49528 0.00000 -0.00029 0.00006 -0.00023 -1.49551 D49 -2.36089 0.00000 0.00001 -0.00003 -0.00002 -2.36091 D50 -0.35456 0.00000 -0.00006 -0.00001 -0.00007 -0.35463 D51 1.75818 0.00000 -0.00006 -0.00004 -0.00010 1.75807 D52 0.64510 0.00000 0.00060 0.00009 0.00069 0.64580 D53 2.65144 0.00000 0.00054 0.00010 0.00064 2.65208 D54 -1.51901 0.00000 0.00053 0.00008 0.00061 -1.51841 D55 0.46557 0.00001 0.00202 0.00062 0.00263 0.46820 D56 2.48499 0.00001 0.00199 0.00061 0.00261 2.48760 D57 -1.63631 0.00000 0.00201 0.00056 0.00257 -1.63374 D58 -2.71146 0.00000 0.00025 0.00036 0.00061 -2.71085 D59 -0.69204 0.00000 0.00023 0.00035 0.00058 -0.69145 D60 1.46985 0.00000 0.00025 0.00030 0.00054 1.47039 D61 0.42161 0.00000 -0.00098 0.00001 -0.00097 0.42064 D62 2.42961 0.00000 -0.00087 -0.00003 -0.00090 2.42871 D63 -1.69423 0.00000 -0.00097 -0.00006 -0.00102 -1.69525 D64 -2.68175 0.00000 0.00092 0.00030 0.00122 -2.68053 D65 -0.67375 0.00001 0.00104 0.00026 0.00129 -0.67246 D66 1.48560 0.00000 0.00094 0.00023 0.00117 1.48676 D67 1.05413 0.00000 -0.00004 -0.00004 -0.00008 1.05405 D68 -3.14102 0.00000 -0.00005 -0.00005 -0.00009 -3.14111 D69 -1.06175 0.00000 -0.00009 -0.00005 -0.00014 -1.06189 D70 -1.06854 0.00000 0.00000 -0.00008 -0.00008 -1.06862 D71 1.01950 0.00000 -0.00001 -0.00009 -0.00010 1.01940 D72 3.09877 0.00000 -0.00005 -0.00009 -0.00014 3.09862 D73 3.10178 0.00000 -0.00002 -0.00010 -0.00012 3.10166 D74 -1.09336 0.00000 -0.00003 -0.00011 -0.00014 -1.09350 D75 0.98590 0.00000 -0.00007 -0.00011 -0.00019 0.98572 D76 1.05397 0.00000 -0.00002 0.00021 0.00019 1.05416 D77 3.13386 0.00000 -0.00001 0.00020 0.00019 3.13405 D78 -1.06260 0.00000 0.00009 0.00017 0.00026 -1.06233 D79 -0.99172 0.00000 -0.00013 0.00017 0.00004 -0.99168 D80 1.08817 0.00000 -0.00013 0.00016 0.00004 1.08821 D81 -3.10828 0.00000 -0.00003 0.00014 0.00011 -3.10817 D82 -3.10238 0.00000 0.00004 0.00009 0.00013 -3.10225 D83 -1.02250 0.00000 0.00004 0.00009 0.00013 -1.02237 D84 1.06424 0.00000 0.00014 0.00006 0.00020 1.06444 D85 -1.09788 0.00000 -0.00003 0.00017 0.00014 -1.09774 D86 1.01270 0.00000 -0.00009 0.00014 0.00005 1.01275 D87 3.10346 0.00000 -0.00007 0.00015 0.00009 3.10354 D88 3.13532 0.00000 0.00002 0.00009 0.00011 3.13543 D89 -1.03729 0.00000 -0.00004 0.00006 0.00002 -1.03727 D90 1.05347 0.00000 -0.00002 0.00008 0.00006 1.05352 D91 1.02881 0.00000 -0.00017 0.00013 -0.00004 1.02878 D92 3.13940 0.00000 -0.00024 0.00011 -0.00013 3.13926 D93 -1.05304 0.00000 -0.00021 0.00012 -0.00009 -1.05313 D94 1.09470 0.00000 -0.00014 0.00022 0.00007 1.09478 D95 -3.10612 0.00000 -0.00011 0.00022 0.00011 -3.10601 D96 -1.01785 0.00000 -0.00019 0.00021 0.00003 -1.01782 D97 -1.03490 0.00000 -0.00025 0.00022 -0.00003 -1.03493 D98 1.04746 0.00000 -0.00022 0.00022 0.00000 1.04746 D99 3.13573 0.00000 -0.00029 0.00021 -0.00008 3.13565 D100 -3.13716 0.00000 -0.00011 0.00020 0.00009 -3.13707 D101 -1.05480 0.00000 -0.00008 0.00020 0.00012 -1.05467 D102 1.03348 0.00000 -0.00015 0.00019 0.00004 1.03352 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006793 0.001800 NO RMS Displacement 0.001720 0.001200 NO Predicted change in Energy=-1.026595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.238938 -2.404183 0.220877 2 12 0 -2.959271 -0.128706 -0.312616 3 17 0 -0.458381 0.040867 -0.358056 4 17 0 -2.633007 -2.291493 0.951400 5 6 0 -4.296844 0.115270 -1.910337 6 1 0 -5.335904 -0.136239 -1.650749 7 1 0 -4.317446 1.139002 -2.312206 8 1 0 -4.040671 -0.531870 -2.760350 9 6 0 0.696357 -3.796635 -1.038254 10 8 0 0.664370 -2.323550 2.096750 11 8 0 -3.379927 1.243112 1.188807 12 6 0 0.041887 -2.608533 3.374969 13 1 0 0.543785 -2.009492 4.142851 14 1 0 -0.987390 -2.257291 3.280804 15 6 0 0.078250 -4.093132 3.705572 16 1 0 1.102349 -4.474003 3.764729 17 1 0 -0.400872 -4.264333 4.675321 18 1 0 -0.464222 -4.670201 2.951665 19 6 0 -4.541115 2.102537 1.044335 20 1 0 -5.234965 1.546208 0.410696 21 1 0 -5.001667 2.228718 2.030073 22 6 0 -4.184134 3.437896 0.409895 23 1 0 -3.763461 3.287674 -0.587954 24 1 0 -5.087074 4.049863 0.312868 25 1 0 -3.462952 3.998752 1.012110 26 6 0 -2.580710 1.466604 2.377223 27 1 0 -1.574478 1.134025 2.112123 28 1 0 -2.536142 2.544282 2.568588 29 6 0 -3.125153 0.702152 3.575186 30 1 0 -4.130871 1.035231 3.849583 31 1 0 -3.162157 -0.368915 3.359356 32 1 0 -2.474392 0.864977 4.441254 33 6 0 2.103278 -2.135418 2.129592 34 1 0 2.529157 -2.831471 2.860198 35 1 0 2.458504 -2.438194 1.140438 36 6 0 2.474741 -0.691734 2.433195 37 1 0 2.125770 -0.384082 3.424096 38 1 0 3.564075 -0.581108 2.413818 39 1 0 2.043379 -0.018398 1.687588 40 1 0 1.752907 -3.564013 -1.237553 41 1 0 0.678748 -4.818727 -0.632668 42 1 0 0.215791 -3.855047 -2.024358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586450 0.000000 3 Cl 2.522219 2.507044 0.000000 4 Cl 2.505579 2.526230 3.447256 0.000000 5 C 5.230327 2.097936 4.141124 4.092726 0.000000 6 H 5.884353 2.727460 5.049025 4.326887 1.100131 7 H 5.966984 2.729483 4.462845 5.025610 1.099977 8 H 5.181355 2.706172 4.351074 4.342220 1.098606 9 C 2.097406 5.229137 4.064788 4.160389 6.402779 10 O 2.083595 4.873722 3.588469 3.490780 6.827755 11 O 4.909731 2.076802 3.517614 3.620453 3.423077 12 C 3.173155 5.362348 4.604895 3.623432 7.360581 13 H 4.018746 5.971596 5.046432 4.511862 8.036628 14 H 3.153555 4.618643 4.336206 2.852253 6.597687 15 C 3.885390 6.410074 5.821597 4.264068 8.269857 16 H 4.317649 7.211318 6.310094 5.160529 9.078496 17 H 4.829953 6.966228 6.623665 4.768869 8.816485 18 H 3.555671 6.124213 5.757469 3.789847 7.824883 19 C 6.284690 3.053193 4.783921 4.791347 3.569171 20 H 6.371962 2.916727 5.066832 4.668029 2.883548 21 H 6.886257 3.900900 5.579543 5.215974 4.526618 22 C 7.051963 3.839656 5.100078 5.960295 4.054137 23 H 6.743419 3.520537 4.638767 5.897002 3.478123 24 H 8.072645 4.730667 6.160113 6.829566 4.587824 25 H 7.212342 4.364000 5.154576 6.345051 4.931278 26 C 5.011658 3.150168 3.744163 4.019826 4.811901 27 H 4.228404 3.064556 2.922748 3.768546 4.962794 28 H 5.939377 3.952877 4.376006 5.099941 5.390820 29 C 5.406564 3.979051 4.797850 4.011031 5.639881 30 H 6.335947 4.477868 5.672757 4.659416 5.835286 31 H 4.747375 3.685409 4.614919 3.126429 5.412173 32 H 5.787593 4.880758 5.270373 4.708242 6.650271 33 C 3.033382 5.968306 4.181711 4.883123 7.896087 34 H 3.848498 6.891628 5.247177 5.530192 8.833775 35 H 2.850078 6.066086 4.110894 5.097131 7.839779 36 C 3.897549 6.114325 4.114728 5.553740 8.085288 37 H 4.464668 6.315527 4.600336 5.691959 8.363940 38 H 4.753472 7.084642 4.924458 6.593019 8.998739 39 H 3.612780 5.388830 3.232178 5.251430 7.291183 40 H 2.727577 5.904360 4.319545 5.064294 7.112612 41 H 2.720425 5.944234 4.998412 4.456895 7.122730 42 H 2.711617 5.186203 4.290596 4.406301 6.011680 6 7 8 9 10 6 H 0.000000 7 H 1.760972 0.000000 8 H 1.750818 1.751928 0.000000 9 C 7.082500 7.149943 6.005309 0.000000 10 O 7.404820 7.499777 6.995638 3.463994 0.000000 11 O 3.713695 3.625861 4.379838 6.853826 5.468252 12 C 7.764709 8.086517 7.656496 4.616975 1.450014 13 H 8.464374 8.672505 8.417529 5.482792 2.073572 14 H 6.908592 7.342059 6.985351 4.884552 2.033392 15 C 8.582554 9.105549 8.453179 4.793105 2.462369 16 H 9.465448 9.889850 9.196071 4.867474 2.756524 17 H 9.023018 9.662355 9.081223 5.836745 3.398588 18 H 8.091496 8.735131 7.908469 4.246118 2.740687 19 C 3.592671 3.499256 4.654693 8.158953 6.913385 20 H 2.662775 2.902042 3.974956 8.113322 7.253961 21 H 4.387846 4.528910 5.611819 8.842340 7.268532 22 C 4.283372 3.565462 5.082330 8.846172 7.716718 23 H 3.914753 2.810113 4.402847 8.383327 7.635388 24 H 4.630460 3.994553 5.615328 9.840789 8.768224 25 H 5.262786 4.467594 5.923828 9.070385 7.627760 26 C 5.136610 5.011418 5.702634 7.078583 4.997447 27 H 5.470018 5.205630 5.709493 6.276383 4.119163 28 H 5.729456 5.382379 6.334343 7.979072 5.844801 29 C 5.735915 6.022772 6.519202 7.491785 5.069627 30 H 5.751357 6.165487 6.793759 8.398810 6.111315 31 H 5.466302 5.981230 6.184588 6.780588 4.478513 32 H 6.804645 7.005794 7.501167 7.861888 5.051260 33 C 8.580741 8.466232 8.014425 3.843738 1.451527 34 H 9.458969 9.454860 8.946584 4.414592 2.078044 35 H 8.593167 8.404200 7.815977 3.114036 2.036320 36 C 8.831384 8.485530 8.333610 4.985380 2.460379 37 H 9.027295 8.760135 8.734655 5.796663 2.767503 38 H 9.794296 9.349462 9.198184 5.520889 3.397783 39 H 8.100135 7.602500 7.554036 4.849717 2.717132 40 H 7.884897 7.753865 6.714041 1.100060 3.720382 41 H 7.690138 7.954705 6.721390 1.099765 3.698086 42 H 6.692565 6.750824 5.450014 1.098524 4.419303 11 12 13 14 15 11 O 0.000000 12 C 5.596720 0.000000 13 H 5.890783 1.095626 0.000000 14 H 4.727949 1.091627 1.774550 0.000000 15 C 6.838757 1.521399 2.179333 2.164793 0.000000 16 H 7.707891 2.180934 2.555149 3.084640 1.094232 17 H 7.166763 2.151424 2.502041 2.513344 1.095116 18 H 6.824681 2.164673 3.084538 2.490817 1.093462 19 C 1.451840 6.973517 7.236421 6.053003 8.173556 20 H 2.034327 7.341249 7.743767 6.383260 8.419537 21 H 2.075858 7.116542 7.292345 6.148416 8.281222 22 C 2.463844 7.950485 8.121712 7.134174 9.259902 23 H 2.735728 8.059198 8.306193 7.308932 9.363193 24 H 3.399923 8.945219 9.115434 8.086795 10.222494 25 H 2.762547 7.843673 7.871116 7.100243 9.234361 26 C 1.449493 4.947752 4.996314 4.150003 6.304383 27 H 2.030778 4.267805 4.300302 3.634765 5.709095 28 H 2.075769 5.817902 5.718489 5.095193 7.223783 29 C 2.460153 4.585941 4.597430 3.662648 5.768321 30 H 2.772519 5.560052 5.586480 4.587558 6.636079 31 H 2.712441 3.909224 4.127877 2.881275 4.948727 32 H 3.397263 4.419716 4.178637 3.647790 5.624949 33 C 6.508846 2.454411 2.549723 3.300359 3.227553 34 H 7.369739 2.549746 2.502509 3.587854 2.883295 35 H 6.902292 3.295783 3.586701 4.060552 3.870962 36 C 6.290411 3.237257 2.896204 3.893040 4.351048 37 H 6.160923 3.048469 2.379336 3.636098 4.246012 38 H 7.283378 4.176131 3.761912 4.927178 5.114090 39 H 5.590388 3.682665 3.498793 4.091032 4.953529 40 H 7.439198 5.011576 5.729508 5.443556 5.245849 41 H 7.519076 4.620791 5.542166 4.965102 4.439304 42 H 7.017467 5.544075 6.445783 5.669675 5.736524 16 17 18 19 20 16 H 0.000000 17 H 1.769975 0.000000 18 H 1.775869 1.771928 0.000000 19 C 9.082957 8.417999 8.131970 0.000000 20 H 9.362373 8.678586 8.237733 1.091984 0.000000 21 H 9.230087 8.385962 8.308599 1.095312 1.772747 22 C 10.089596 9.582863 9.275752 1.520899 2.163962 23 H 10.142267 9.800095 9.313520 2.161865 2.489042 24 H 11.085152 10.493681 10.216337 2.150627 2.509927 25 H 10.010317 9.543271 9.375766 2.181537 3.084915 26 C 7.126073 6.548022 6.516892 2.454422 3.304336 27 H 6.430124 6.090124 5.968798 3.298351 4.057574 28 H 7.995355 7.440090 7.515874 2.557030 3.596706 29 C 6.685827 5.770440 6.027562 3.220440 3.895861 30 H 7.599043 6.533002 6.841237 3.029334 3.647748 31 H 5.933135 4.952852 5.093734 3.656353 4.081522 32 H 6.461847 5.537517 6.074360 4.164368 4.932569 33 C 3.023989 4.157376 3.700403 7.955250 8.388014 34 H 2.356240 3.732671 3.514201 8.810819 9.243685 35 H 3.587559 4.899614 4.099357 8.343988 8.694679 36 C 4.238160 5.104874 4.973381 7.678484 8.278795 37 H 4.229760 4.796439 5.030116 7.502925 8.184559 38 H 4.799967 5.865266 5.765166 8.647053 9.271519 39 H 5.005244 5.738368 5.433712 6.947495 7.553325 40 H 5.125830 6.331768 4.867121 8.771061 8.812572 41 H 4.431182 5.444968 3.765088 8.829677 8.750600 42 H 5.889195 6.740436 5.087996 8.218141 8.050700 21 22 23 24 25 21 H 0.000000 22 C 2.180699 0.000000 23 H 3.083603 1.093268 0.000000 24 H 2.504528 1.095089 1.773236 0.000000 25 H 2.556739 1.094224 1.776553 1.768990 0.000000 26 C 2.561711 3.213617 3.675250 4.149295 3.008929 27 H 3.598708 3.875010 4.089041 4.906909 3.603195 28 H 2.543303 2.859087 3.467376 3.723212 2.323162 29 C 2.870380 4.315646 4.942073 5.069421 4.189396 30 H 2.343782 4.196080 4.990013 4.744543 4.156901 31 H 3.449418 4.922963 5.414190 5.701929 4.967550 32 H 3.749760 5.078876 5.729231 5.832082 4.749403 33 C 8.338814 8.576172 8.438815 9.657088 8.358212 34 H 9.110868 9.506693 9.430309 10.575851 9.272149 35 H 8.844528 8.898695 8.630513 9.985766 8.747250 36 C 8.036679 8.092478 7.992383 9.173853 7.699112 37 H 7.718184 7.969178 8.016319 9.020240 7.500714 38 H 9.022988 8.955604 8.813108 10.035052 8.504058 39 H 7.402668 7.236047 7.058865 8.323699 6.849338 40 H 9.479313 9.326804 8.820312 10.351824 9.458413 41 H 9.435242 9.638796 9.243860 10.620294 9.879621 42 H 8.981785 8.858439 8.301576 9.801561 9.188876 26 27 28 29 30 26 C 0.000000 27 H 1.092423 0.000000 28 H 1.095443 1.766913 0.000000 29 C 1.521815 2.175237 2.180279 0.000000 30 H 2.181039 3.092519 2.541918 1.094398 0.000000 31 H 2.161434 2.516971 3.082844 1.093223 1.774924 32 H 2.152553 2.511390 2.516099 1.095480 1.767197 33 C 5.914019 4.920920 6.604281 6.121930 7.202499 34 H 6.694584 5.755398 7.391956 6.705887 7.764422 35 H 6.493902 5.474475 7.197998 6.853247 7.926161 36 C 5.497194 4.453388 5.966496 5.882675 6.972996 37 H 5.164488 4.209247 5.571412 5.364226 6.429700 38 H 6.477101 5.425627 6.855995 6.909507 7.992882 39 H 4.905407 3.820628 5.321231 5.549408 6.626139 40 H 7.560023 6.660585 8.378181 8.072056 9.036086 41 H 7.693432 6.931535 8.648553 7.915542 8.802945 42 H 7.450792 6.723569 8.343842 7.955178 8.792695 31 32 33 34 35 31 H 0.000000 32 H 1.779330 0.000000 33 C 5.688379 5.941482 0.000000 34 H 6.221286 6.418642 1.095285 0.000000 35 H 6.387281 6.792628 1.093749 1.765569 0.000000 36 C 5.721592 5.563233 1.521309 2.182606 2.172926 37 H 5.288345 4.874038 2.177940 2.543701 3.089528 38 H 6.795680 6.531825 2.151880 2.516832 2.508496 39 H 5.478620 5.364073 2.163499 3.086159 2.515376 40 H 7.449704 8.350740 3.674413 4.234471 2.724000 41 H 7.105606 8.245694 4.106034 4.424174 3.460978 42 H 7.249002 8.445108 4.875965 5.500750 4.129548 36 37 38 39 40 36 C 0.000000 37 H 1.094676 0.000000 38 H 1.095108 1.768673 0.000000 39 H 1.093336 1.776506 1.776674 0.000000 40 H 4.716505 5.655260 5.050798 4.605671 0.000000 41 H 5.445840 6.182013 5.963522 5.503541 1.758980 42 H 5.914320 6.736562 6.451905 5.642561 1.751139 41 42 41 H 0.000000 42 H 1.754938 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.743228 -1.304706 0.013675 2 12 0 -1.833639 -1.137600 0.215474 3 17 0 -0.143332 -0.986570 -1.629878 4 17 0 0.088183 -0.710408 1.798490 5 6 0 -3.296983 -2.612711 0.505318 6 1 0 -3.829935 -2.515292 1.462793 7 1 0 -4.068626 -2.624509 -0.278505 8 1 0 -2.864125 -3.622436 0.510528 9 6 0 3.072018 -2.925205 -0.072405 10 8 0 2.736987 0.522322 -0.111945 11 8 0 -2.725452 0.729013 0.032363 12 6 0 2.740877 1.580424 0.879492 13 1 0 2.871458 2.536746 0.361040 14 1 0 1.744957 1.562765 1.326122 15 6 0 3.811829 1.362585 1.937917 16 1 0 4.816143 1.336761 1.504292 17 1 0 3.780241 2.180986 2.664897 18 1 0 3.640352 0.424961 2.473750 19 6 0 -4.161329 0.838214 0.217218 20 1 0 -4.430900 0.012129 0.878537 21 1 0 -4.371514 1.778335 0.738470 22 6 0 -4.912930 0.740393 -1.101365 23 1 0 -4.718364 -0.221704 -1.582767 24 1 0 -5.989259 0.819557 -0.915708 25 1 0 -4.633114 1.540224 -1.793679 26 6 0 -2.044795 1.959907 -0.317831 27 1 0 -1.153004 1.647772 -0.866163 28 1 0 -2.680549 2.524283 -1.008696 29 6 0 -1.686149 2.776679 0.915124 30 1 0 -2.575952 3.097695 1.465492 31 1 0 -1.054381 2.192231 1.589236 32 1 0 -1.140601 3.677323 0.612976 33 6 0 3.662355 0.696481 -1.216613 34 1 0 4.581006 1.153164 -0.832986 35 1 0 3.911575 -0.315269 -1.549089 36 6 0 3.046357 1.513205 -2.342619 37 1 0 2.798829 2.528651 -2.017174 38 1 0 3.758550 1.592459 -3.170727 39 1 0 2.135523 1.034149 -2.711769 40 1 0 3.642663 -2.972162 -1.011708 41 1 0 3.815688 -2.911389 0.737686 42 1 0 2.556010 -3.891638 0.008212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4489950 0.1998726 0.1816491 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.2575822443 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8469 LenP2D= 22922. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000335 0.000067 0.000063 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003920123 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8469 LenP2D= 22922. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000005015 0.000008420 0.000013441 2 12 -0.000024494 0.000042997 0.000018701 3 17 0.000014383 -0.000004001 -0.000012309 4 17 0.000006396 -0.000017467 0.000010507 5 6 -0.000000577 -0.000026897 0.000000278 6 1 -0.000001814 0.000004310 -0.000003625 7 1 0.000009479 0.000006446 0.000006407 8 1 -0.000010071 0.000004406 -0.000001323 9 6 0.000020147 0.000014215 0.000000305 10 8 -0.000017426 -0.000003875 -0.000003175 11 8 0.000021794 -0.000042739 -0.000012700 12 6 0.000007481 0.000008810 0.000001551 13 1 -0.000000342 0.000000995 -0.000000940 14 1 0.000001778 -0.000003003 -0.000001379 15 6 0.000000970 -0.000001272 0.000000761 16 1 0.000000792 0.000000373 0.000000100 17 1 0.000001967 0.000000611 0.000000820 18 1 0.000000731 0.000001611 0.000001128 19 6 -0.000025365 0.000021176 -0.000000718 20 1 0.000001815 -0.000002602 0.000003951 21 1 0.000005295 -0.000000967 0.000000899 22 6 0.000006123 -0.000007819 0.000000608 23 1 -0.000002627 0.000000854 0.000000389 24 1 -0.000001454 -0.000000322 0.000000664 25 1 -0.000000445 -0.000000864 0.000000706 26 6 -0.000004681 0.000007964 -0.000008706 27 1 0.000001734 0.000001126 0.000000549 28 1 0.000001184 0.000002328 0.000000884 29 6 0.000002700 -0.000001022 0.000003217 30 1 0.000001830 0.000000620 -0.000000312 31 1 -0.000000785 0.000001144 -0.000001128 32 1 -0.000000081 0.000000908 -0.000000185 33 6 0.000007052 -0.000010368 -0.000006317 34 1 -0.000004482 0.000002055 -0.000001709 35 1 -0.000001150 0.000001050 -0.000000396 36 6 -0.000000341 -0.000001025 -0.000000514 37 1 0.000002146 0.000001300 -0.000001478 38 1 -0.000000058 0.000000963 -0.000002621 39 1 0.000000190 -0.000001011 -0.000002877 40 1 -0.000004526 -0.000009307 -0.000003957 41 1 -0.000004019 -0.000001692 0.000001002 42 1 -0.000006236 0.000001569 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042997 RMS 0.000009095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028408 RMS 0.000004813 Search for a local minimum. Step number 45 out of a maximum of 50 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -3.97D-07 DEPred=-1.03D-07 R= 3.87D+00 Trust test= 3.87D+00 RLast= 1.25D-02 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00011 0.00055 0.00236 0.00245 0.00249 Eigenvalues --- 0.00274 0.00292 0.00394 0.00433 0.00748 Eigenvalues --- 0.00891 0.01283 0.01413 0.01469 0.01637 Eigenvalues --- 0.02024 0.03032 0.03401 0.04405 0.04442 Eigenvalues --- 0.04563 0.04770 0.04976 0.05159 0.05267 Eigenvalues --- 0.05340 0.05365 0.05383 0.05389 0.05419 Eigenvalues --- 0.05443 0.05482 0.05528 0.05532 0.05613 Eigenvalues --- 0.05646 0.05666 0.05734 0.05971 0.07306 Eigenvalues --- 0.09155 0.09646 0.09708 0.09800 0.10007 Eigenvalues --- 0.10757 0.11078 0.11116 0.11256 0.12109 Eigenvalues --- 0.12239 0.12523 0.13019 0.13064 0.13245 Eigenvalues --- 0.13378 0.13999 0.14451 0.14903 0.15366 Eigenvalues --- 0.15587 0.15682 0.15851 0.15953 0.15995 Eigenvalues --- 0.15998 0.16012 0.16029 0.16035 0.16066 Eigenvalues --- 0.16103 0.16126 0.16203 0.16292 0.16561 Eigenvalues --- 0.16589 0.17084 0.19145 0.22481 0.22997 Eigenvalues --- 0.23265 0.24027 0.24794 0.26798 0.28523 Eigenvalues --- 0.28546 0.28824 0.29650 0.30571 0.35651 Eigenvalues --- 0.36927 0.37083 0.37157 0.37186 0.37213 Eigenvalues --- 0.37224 0.37229 0.37231 0.37232 0.37233 Eigenvalues --- 0.37234 0.37235 0.37236 0.37242 0.37248 Eigenvalues --- 0.37273 0.37280 0.37304 0.37314 0.37355 Eigenvalues --- 0.37368 0.37381 0.37522 0.37678 0.38318 Eigenvalues --- 0.38886 0.41560 0.42936 0.51301 0.53569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.44533833D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.84676 -1.21616 0.34593 0.08460 -0.06112 Iteration 1 RMS(Cart)= 0.00080397 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76630 0.00000 0.00001 -0.00004 -0.00003 4.76627 R2 4.73486 0.00000 0.00014 -0.00005 0.00009 4.73495 R3 3.96352 0.00000 -0.00001 0.00002 0.00001 3.96353 R4 3.93742 -0.00001 0.00008 -0.00009 -0.00001 3.93741 R5 4.73763 0.00001 -0.00012 0.00010 -0.00002 4.73760 R6 4.77388 0.00002 0.00036 0.00002 0.00038 4.77426 R7 3.96453 0.00000 0.00001 -0.00001 0.00000 3.96452 R8 3.92459 -0.00003 -0.00032 -0.00011 -0.00043 3.92416 R9 2.07895 0.00000 -0.00003 0.00000 -0.00003 2.07892 R10 2.07866 0.00000 0.00003 0.00000 0.00003 2.07869 R11 2.07607 0.00000 -0.00002 0.00000 -0.00002 2.07605 R12 2.07881 0.00000 -0.00001 -0.00001 -0.00002 2.07879 R13 2.07825 0.00000 0.00001 0.00000 0.00002 2.07827 R14 2.07591 0.00000 0.00000 0.00000 0.00001 2.07592 R15 2.74013 0.00000 -0.00002 0.00001 -0.00001 2.74012 R16 2.74299 0.00000 -0.00009 0.00004 -0.00005 2.74294 R17 2.74358 0.00002 -0.00001 0.00005 0.00004 2.74362 R18 2.73914 -0.00001 0.00001 0.00000 0.00001 2.73916 R19 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R20 2.06288 0.00000 0.00000 -0.00001 -0.00001 2.06287 R21 2.87503 0.00000 0.00000 0.00001 0.00001 2.87504 R22 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R23 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R24 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R25 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 R26 2.06984 0.00000 0.00000 -0.00001 -0.00001 2.06983 R27 2.87408 -0.00001 0.00002 -0.00003 -0.00001 2.87407 R28 2.06598 0.00000 0.00000 0.00000 -0.00001 2.06597 R29 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R30 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R31 2.06438 0.00000 -0.00001 0.00000 -0.00001 2.06437 R32 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R33 2.87581 0.00000 0.00000 -0.00001 -0.00001 2.87580 R34 2.06811 0.00000 0.00000 -0.00001 0.00000 2.06811 R35 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R36 2.07016 0.00000 0.00000 0.00000 -0.00001 2.07015 R37 2.06979 0.00000 0.00001 -0.00001 0.00000 2.06978 R38 2.06689 0.00000 0.00001 -0.00001 0.00000 2.06689 R39 2.87486 0.00000 0.00002 0.00000 0.00001 2.87487 R40 2.06864 0.00000 -0.00001 0.00000 -0.00001 2.06863 R41 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R42 2.06611 0.00000 0.00001 0.00000 0.00001 2.06612 A1 1.51095 0.00001 0.00002 0.00003 0.00005 1.51100 A2 2.14669 -0.00001 -0.00008 0.00001 -0.00007 2.14661 A3 1.77916 0.00001 0.00034 0.00004 0.00037 1.77953 A4 2.25360 0.00000 -0.00003 -0.00002 -0.00005 2.25355 A5 1.72137 0.00000 -0.00013 -0.00003 -0.00016 1.72121 A6 1.95287 0.00000 -0.00004 -0.00001 -0.00005 1.95282 A7 1.50890 0.00000 0.00000 -0.00001 -0.00001 1.50889 A8 2.23234 -0.00001 -0.00019 -0.00008 -0.00027 2.23207 A9 1.74211 0.00001 0.00005 0.00007 0.00012 1.74224 A10 2.16876 0.00000 -0.00010 0.00006 -0.00004 2.16872 A11 1.80281 0.00000 -0.00002 -0.00010 -0.00013 1.80269 A12 1.92263 0.00000 0.00025 0.00004 0.00029 1.92292 A13 1.58786 0.00000 0.00013 -0.00004 0.00009 1.58795 A14 1.58682 0.00000 0.00000 -0.00002 -0.00002 1.58680 A15 1.97783 0.00001 0.00035 0.00001 0.00036 1.97819 A16 1.98058 -0.00002 -0.00045 -0.00002 -0.00047 1.98011 A17 1.95203 0.00002 0.00004 0.00005 0.00009 1.95212 A18 1.85593 0.00000 0.00001 -0.00001 0.00000 1.85593 A19 1.84225 -0.00001 0.00008 -0.00003 0.00005 1.84231 A20 1.84411 0.00000 -0.00002 -0.00001 -0.00003 1.84407 A21 1.97868 0.00001 0.00021 0.00010 0.00031 1.97899 A22 1.96976 0.00000 -0.00012 -0.00006 -0.00018 1.96958 A23 1.95964 -0.00001 -0.00006 -0.00005 -0.00011 1.95953 A24 1.85326 0.00000 -0.00001 0.00000 0.00000 1.85325 A25 1.84292 0.00000 0.00000 0.00001 0.00001 1.84293 A26 1.84900 0.00000 -0.00002 -0.00001 -0.00003 1.84897 A27 2.21420 0.00001 0.00018 0.00003 0.00021 2.21441 A28 2.04334 -0.00001 -0.00017 0.00000 -0.00017 2.04316 A29 2.01650 0.00000 -0.00001 -0.00002 -0.00003 2.01647 A30 2.07267 0.00000 -0.00002 0.00000 -0.00002 2.07266 A31 2.19309 0.00001 0.00008 -0.00001 0.00007 2.19316 A32 2.01674 -0.00001 -0.00008 -0.00001 -0.00008 2.01666 A33 1.88989 0.00000 0.00002 -0.00002 0.00000 1.88990 A34 1.83951 0.00000 -0.00002 0.00001 -0.00001 1.83951 A35 1.95312 0.00000 0.00001 0.00001 0.00002 1.95315 A36 1.89279 0.00000 0.00003 0.00000 0.00004 1.89283 A37 1.95011 0.00000 0.00000 0.00000 0.00000 1.95011 A38 1.93399 0.00000 -0.00005 0.00000 -0.00005 1.93393 A39 1.95387 0.00000 0.00004 -0.00001 0.00003 1.95390 A40 1.91189 0.00000 -0.00004 0.00003 -0.00002 1.91187 A41 1.93189 0.00000 0.00000 -0.00002 -0.00002 1.93187 A42 1.88302 0.00000 -0.00001 0.00000 -0.00001 1.88301 A43 1.89430 0.00000 0.00001 0.00000 0.00002 1.89431 A44 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A45 1.83833 0.00000 0.00004 -0.00002 0.00002 1.83835 A46 1.89119 0.00000 -0.00003 -0.00002 -0.00005 1.89113 A47 1.95360 -0.00001 -0.00001 -0.00001 -0.00002 1.95358 A48 1.88992 0.00000 -0.00001 0.00001 0.00000 1.88992 A49 1.93307 0.00000 0.00001 0.00003 0.00004 1.93310 A50 1.95300 0.00000 0.00000 0.00001 0.00001 1.95301 A51 1.92881 0.00000 -0.00001 0.00001 0.00000 1.92880 A52 1.91143 0.00000 0.00002 -0.00002 0.00000 1.91143 A53 1.95535 0.00000 -0.00002 0.00001 -0.00001 1.95534 A54 1.88934 0.00000 -0.00001 0.00000 -0.00001 1.88933 A55 1.89563 0.00000 0.00000 0.00001 0.00002 1.89564 A56 1.88154 0.00000 0.00002 0.00000 0.00001 1.88155 A57 1.83586 0.00000 0.00002 0.00002 0.00004 1.83590 A58 1.89373 0.00000 -0.00003 0.00005 0.00002 1.89374 A59 1.95055 -0.00001 -0.00004 -0.00003 -0.00008 1.95048 A60 1.88013 0.00000 0.00000 0.00000 0.00000 1.88013 A61 1.94726 0.00000 0.00005 -0.00004 0.00001 1.94726 A62 1.95112 0.00000 0.00000 0.00001 0.00001 1.95113 A63 1.95332 0.00000 0.00001 -0.00003 -0.00002 1.95329 A64 1.92714 0.00000 -0.00002 0.00000 -0.00002 1.92712 A65 1.91257 0.00000 0.00002 0.00001 0.00003 1.91260 A66 1.89291 0.00000 -0.00001 -0.00001 -0.00002 1.89289 A67 1.87806 0.00000 0.00000 0.00001 0.00001 1.87807 A68 1.89844 0.00000 0.00001 0.00001 0.00002 1.89846 A69 1.89460 0.00000 0.00002 -0.00002 0.00000 1.89460 A70 1.83964 0.00000 0.00003 -0.00003 0.00000 1.83964 A71 1.94933 0.00000 -0.00002 0.00001 -0.00001 1.94933 A72 1.87659 0.00000 -0.00004 0.00003 -0.00001 1.87658 A73 1.95521 0.00000 0.00003 0.00000 0.00003 1.95524 A74 1.94323 0.00000 -0.00003 0.00001 -0.00002 1.94320 A75 1.94928 0.00000 0.00002 0.00001 0.00004 1.94932 A76 1.91263 0.00000 0.00000 0.00001 0.00001 1.91264 A77 1.93050 0.00000 -0.00004 -0.00001 -0.00005 1.93045 A78 1.88046 0.00000 0.00001 -0.00001 0.00000 1.88046 A79 1.89489 0.00000 0.00003 -0.00001 0.00002 1.89491 A80 1.89460 0.00000 -0.00003 0.00000 -0.00003 1.89458 D1 -0.29699 0.00000 0.00025 -0.00009 0.00016 -0.29683 D2 2.07009 0.00000 0.00018 -0.00009 0.00009 2.07018 D3 -2.00918 0.00000 0.00039 -0.00006 0.00033 -2.00886 D4 0.29466 0.00000 -0.00028 0.00009 -0.00019 0.29447 D5 -1.98964 0.00001 -0.00016 0.00006 -0.00010 -1.98974 D6 2.06733 0.00001 0.00007 0.00013 0.00021 2.06754 D7 1.05605 0.00000 -0.00068 0.00091 0.00023 1.05629 D8 -3.11920 0.00000 -0.00062 0.00095 0.00032 -3.11888 D9 -1.03080 0.00000 -0.00078 0.00086 0.00008 -1.03072 D10 3.07819 0.00000 -0.00077 0.00094 0.00017 3.07836 D11 -1.09706 0.00000 -0.00072 0.00098 0.00026 -1.09680 D12 0.99134 0.00000 -0.00088 0.00090 0.00002 0.99136 D13 -1.06947 0.00000 -0.00107 0.00086 -0.00021 -1.06967 D14 1.03847 0.00000 -0.00101 0.00089 -0.00012 1.03835 D15 3.12687 0.00000 -0.00117 0.00081 -0.00036 3.12650 D16 1.87092 0.00000 -0.00065 -0.00020 -0.00085 1.87008 D17 -1.42292 0.00000 -0.00065 -0.00012 -0.00077 -1.42369 D18 0.32989 -0.00001 -0.00070 -0.00022 -0.00092 0.32897 D19 -2.96396 -0.00001 -0.00069 -0.00015 -0.00084 -2.96480 D20 -2.08709 -0.00001 -0.00053 -0.00016 -0.00069 -2.08778 D21 0.90225 -0.00001 -0.00053 -0.00009 -0.00061 0.90164 D22 0.29453 0.00000 -0.00026 0.00008 -0.00018 0.29435 D23 -2.00589 0.00000 -0.00001 0.00005 0.00005 -2.00584 D24 2.09029 0.00000 -0.00028 -0.00003 -0.00031 2.08999 D25 -0.29654 0.00000 0.00027 -0.00008 0.00019 -0.29635 D26 2.05319 0.00000 -0.00004 -0.00016 -0.00020 2.05299 D27 -2.02890 0.00000 0.00022 -0.00016 0.00006 -2.02884 D28 3.01412 0.00000 0.00044 0.00056 0.00100 3.01512 D29 -1.14998 0.00000 0.00037 0.00054 0.00092 -1.14907 D30 0.93424 0.00000 0.00006 0.00055 0.00061 0.93484 D31 0.99276 0.00001 0.00076 0.00059 0.00136 0.99412 D32 3.11184 0.00000 0.00070 0.00058 0.00128 3.11312 D33 -1.08712 0.00000 0.00038 0.00058 0.00097 -1.08616 D34 -1.15612 0.00001 0.00062 0.00065 0.00127 -1.15485 D35 0.96296 0.00000 0.00056 0.00063 0.00119 0.96415 D36 3.04718 0.00000 0.00024 0.00064 0.00088 3.04806 D37 2.46580 0.00000 -0.00012 -0.00014 -0.00026 2.46554 D38 -0.63419 0.00000 0.00046 0.00025 0.00071 -0.63348 D39 -2.27021 0.00000 -0.00011 -0.00015 -0.00026 -2.27047 D40 0.91298 0.00000 0.00047 0.00024 0.00071 0.91369 D41 0.08011 0.00000 -0.00007 -0.00013 -0.00020 0.07991 D42 -3.01988 0.00001 0.00050 0.00027 0.00077 -3.01911 D43 -2.63037 0.00000 0.00005 0.00017 0.00023 -2.63015 D44 -0.60768 0.00000 0.00010 0.00017 0.00027 -0.60741 D45 1.49585 0.00000 0.00003 0.00018 0.00021 1.49606 D46 0.66145 0.00000 0.00006 0.00010 0.00016 0.66161 D47 2.68414 0.00000 0.00011 0.00009 0.00020 2.68434 D48 -1.49551 0.00000 0.00004 0.00010 0.00014 -1.49537 D49 -2.36091 0.00000 0.00023 -0.00020 0.00003 -2.36088 D50 -0.35463 0.00000 0.00020 -0.00018 0.00002 -0.35460 D51 1.75807 0.00000 0.00018 -0.00018 -0.00001 1.75807 D52 0.64580 0.00000 0.00025 -0.00013 0.00012 0.64592 D53 2.65208 0.00000 0.00023 -0.00011 0.00012 2.65219 D54 -1.51841 0.00000 0.00020 -0.00011 0.00009 -1.51832 D55 0.46820 0.00000 0.00068 0.00035 0.00103 0.46924 D56 2.48760 0.00000 0.00067 0.00035 0.00102 2.48862 D57 -1.63374 0.00000 0.00065 0.00034 0.00099 -1.63275 D58 -2.71085 0.00000 0.00016 0.00000 0.00016 -2.71069 D59 -0.69145 0.00000 0.00016 -0.00001 0.00015 -0.69130 D60 1.47039 0.00000 0.00013 -0.00001 0.00012 1.47051 D61 0.42064 0.00000 -0.00016 -0.00050 -0.00067 0.41998 D62 2.42871 0.00000 -0.00016 -0.00048 -0.00064 2.42808 D63 -1.69525 0.00000 -0.00021 -0.00044 -0.00066 -1.69591 D64 -2.68053 0.00000 0.00040 -0.00012 0.00028 -2.68025 D65 -0.67246 0.00000 0.00040 -0.00009 0.00030 -0.67215 D66 1.48676 0.00000 0.00035 -0.00006 0.00029 1.48705 D67 1.05405 0.00000 -0.00002 -0.00001 -0.00003 1.05402 D68 -3.14111 0.00000 -0.00004 0.00000 -0.00004 -3.14115 D69 -1.06189 0.00000 -0.00006 0.00000 -0.00006 -1.06195 D70 -1.06862 0.00000 -0.00006 0.00001 -0.00006 -1.06868 D71 1.01940 0.00000 -0.00008 0.00002 -0.00006 1.01934 D72 3.09862 0.00000 -0.00010 0.00002 -0.00008 3.09854 D73 3.10166 0.00000 -0.00007 0.00001 -0.00006 3.10159 D74 -1.09350 0.00000 -0.00009 0.00002 -0.00007 -1.09357 D75 0.98572 0.00000 -0.00011 0.00002 -0.00009 0.98563 D76 1.05416 0.00000 0.00006 0.00008 0.00013 1.05429 D77 3.13405 0.00000 0.00005 0.00006 0.00012 3.13416 D78 -1.06233 0.00000 0.00007 0.00005 0.00012 -1.06221 D79 -0.99168 0.00000 0.00001 0.00009 0.00010 -0.99158 D80 1.08821 0.00000 0.00000 0.00008 0.00008 1.08829 D81 -3.10817 0.00000 0.00002 0.00007 0.00009 -3.10809 D82 -3.10225 0.00000 0.00001 0.00005 0.00006 -3.10219 D83 -1.02237 0.00000 0.00001 0.00004 0.00005 -1.02232 D84 1.06444 0.00000 0.00003 0.00002 0.00005 1.06449 D85 -1.09774 0.00000 0.00005 -0.00013 -0.00008 -1.09782 D86 1.01275 0.00000 0.00002 -0.00016 -0.00014 1.01262 D87 3.10354 0.00000 0.00003 -0.00013 -0.00010 3.10344 D88 3.13543 0.00000 0.00001 -0.00010 -0.00009 3.13534 D89 -1.03727 0.00000 -0.00001 -0.00013 -0.00014 -1.03741 D90 1.05352 0.00000 0.00000 -0.00011 -0.00011 1.05342 D91 1.02878 0.00000 -0.00003 -0.00007 -0.00010 1.02867 D92 3.13926 0.00000 -0.00005 -0.00010 -0.00016 3.13911 D93 -1.05313 0.00000 -0.00004 -0.00008 -0.00012 -1.05325 D94 1.09478 0.00000 0.00007 -0.00004 0.00003 1.09481 D95 -3.10601 0.00000 0.00011 -0.00004 0.00007 -3.10595 D96 -1.01782 0.00000 0.00004 -0.00003 0.00001 -1.01781 D97 -1.03493 0.00000 0.00003 -0.00002 0.00001 -1.03492 D98 1.04746 0.00000 0.00006 -0.00002 0.00005 1.04751 D99 3.13565 0.00000 0.00000 -0.00001 -0.00001 3.13564 D100 -3.13707 0.00000 0.00008 -0.00007 0.00002 -3.13705 D101 -1.05467 0.00000 0.00011 -0.00006 0.00005 -1.05462 D102 1.03352 0.00000 0.00005 -0.00005 0.00000 1.03351 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002798 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-3.768040D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.238594 -2.403553 0.220664 2 12 0 -2.959498 -0.128479 -0.312550 3 17 0 -0.458647 0.041422 -0.358276 4 17 0 -2.632750 -2.291594 0.951179 5 6 0 -4.296847 0.115319 -1.910482 6 1 0 -5.336188 -0.135213 -1.651137 7 1 0 -4.316443 1.138969 -2.312656 8 1 0 -4.040934 -0.532247 -2.760239 9 6 0 0.697009 -3.795682 -1.038601 10 8 0 0.664336 -2.323458 2.096734 11 8 0 -3.380332 1.242651 1.189136 12 6 0 0.041654 -2.607964 3.374955 13 1 0 0.543746 -2.009002 4.142770 14 1 0 -0.987478 -2.256349 3.280641 15 6 0 0.077341 -4.092523 3.705836 16 1 0 1.101256 -4.473872 3.765103 17 1 0 -0.401885 -4.263311 4.675607 18 1 0 -0.465393 -4.669467 2.952025 19 6 0 -4.541545 2.102101 1.044792 20 1 0 -5.235747 1.545526 0.411753 21 1 0 -5.001588 2.228749 2.030704 22 6 0 -4.184734 3.437136 0.409592 23 1 0 -3.764637 3.286432 -0.588423 24 1 0 -5.087648 4.049179 0.312793 25 1 0 -3.463149 3.998142 1.011182 26 6 0 -2.580725 1.466610 2.377210 27 1 0 -1.574509 1.134192 2.111866 28 1 0 -2.536330 2.544342 2.568324 29 6 0 -3.124642 0.702292 3.575488 30 1 0 -4.130310 1.035297 3.850159 31 1 0 -3.161618 -0.368809 3.359814 32 1 0 -2.473613 0.865319 4.441313 33 6 0 2.103322 -2.136130 2.129648 34 1 0 2.528782 -2.832436 2.860255 35 1 0 2.458430 -2.439087 1.140506 36 6 0 2.475566 -0.692642 2.433255 37 1 0 2.126757 -0.384760 3.424137 38 1 0 3.564957 -0.582589 2.413869 39 1 0 2.044581 -0.019112 1.687596 40 1 0 1.753562 -3.563169 -1.237955 41 1 0 0.679320 -4.817799 -0.633058 42 1 0 0.216369 -3.854029 -2.024676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586585 0.000000 3 Cl 2.522200 2.507032 0.000000 4 Cl 2.505627 2.526429 3.447369 0.000000 5 C 5.230288 2.097934 4.140843 4.092866 0.000000 6 H 5.885105 2.727731 5.049068 4.327887 1.100116 7 H 5.966240 2.729130 4.461704 5.025555 1.099995 8 H 5.181250 2.706236 4.351011 4.341994 1.098598 9 C 2.097409 5.229299 4.064696 4.160385 6.402710 10 O 2.083588 4.873885 3.588986 3.490571 6.827793 11 O 4.909507 2.076574 3.517624 3.620274 3.423231 12 C 3.173307 5.362131 4.605058 3.623150 7.360347 13 H 4.018786 5.971513 5.046627 4.511789 8.036538 14 H 3.153721 4.618194 4.336027 2.852114 6.597309 15 C 3.885725 6.409638 5.821836 4.263340 8.269369 16 H 4.317924 7.211062 6.310580 5.159777 9.078130 17 H 4.830309 6.965625 6.623739 4.768206 8.815878 18 H 3.556141 6.123609 5.757656 3.788812 7.824205 19 C 6.284544 3.052988 4.783833 4.791327 3.569430 20 H 6.372070 2.916885 5.067145 4.667983 2.884407 21 H 6.886259 3.900960 5.579421 5.216346 4.527272 22 C 7.051338 3.838789 5.099434 5.959892 4.053367 23 H 6.742664 3.519370 4.638171 5.896262 3.476643 24 H 8.072147 4.730000 6.159554 6.829308 4.587328 25 H 7.211406 4.362904 5.153454 6.344599 4.930263 26 C 5.011430 3.150014 3.743963 4.019996 4.812003 27 H 4.228114 3.064363 2.922481 3.768696 4.962712 28 H 5.939088 3.952528 4.375656 5.100071 5.390666 29 C 5.406514 3.979233 4.797789 4.011521 5.640432 30 H 6.335959 4.478094 5.672726 4.659932 5.836016 31 H 4.747475 3.685766 4.615034 3.127032 5.412869 32 H 5.787462 4.880874 5.270195 4.708764 6.650713 33 C 3.033201 5.968848 4.182724 4.882964 7.896445 34 H 3.848344 6.891973 5.248117 5.529782 8.833935 35 H 2.849792 6.066649 4.112008 5.096833 7.840108 36 C 3.897364 6.115361 4.115957 5.554105 8.086188 37 H 4.464600 6.316526 4.601369 5.692490 8.364863 38 H 4.753216 7.085767 4.925807 6.593310 8.999726 39 H 3.612525 5.390115 3.233482 5.252038 7.292321 40 H 2.727814 5.904778 4.319812 5.064479 7.112736 41 H 2.720292 5.944194 4.998249 4.456604 7.122478 42 H 2.711535 5.186254 4.290346 4.406177 6.011479 6 7 8 9 10 6 H 0.000000 7 H 1.760973 0.000000 8 H 1.750836 1.751913 0.000000 9 C 7.083339 7.149035 6.005177 0.000000 10 O 7.405487 7.499286 6.995584 3.463934 0.000000 11 O 3.713627 3.626237 4.379979 6.853636 5.468109 12 C 7.765132 8.085879 7.656156 4.617320 1.450009 13 H 8.464872 8.672006 8.417341 5.482912 2.073569 14 H 6.908902 7.341333 6.984866 4.884967 2.033380 15 C 8.582758 9.104728 8.452566 4.793932 2.462389 16 H 9.465743 9.889115 9.195575 4.868155 2.756562 17 H 9.023094 9.661481 9.080491 5.837673 3.398595 18 H 8.091551 8.734150 7.907657 4.247326 2.740724 19 C 3.592362 3.500107 4.654961 8.158849 6.913274 20 H 2.662797 2.903930 3.975708 8.113546 7.253908 21 H 4.388191 4.530101 5.612404 8.842421 7.268400 22 C 4.281836 3.565046 5.081782 8.845470 7.716500 23 H 3.912388 2.808747 4.401753 8.382439 7.635230 24 H 4.629031 3.994629 5.615033 9.840242 8.768025 25 H 5.261259 4.466641 5.922996 9.069301 7.627397 26 C 5.136730 5.011478 5.702720 7.078349 4.997370 27 H 5.470083 5.205249 5.709437 6.276057 4.119223 28 H 5.729142 5.382178 6.334257 7.978740 5.844839 29 C 5.736720 6.023397 6.519594 7.491769 5.069343 30 H 5.752259 6.166497 6.794302 8.398890 6.111004 31 H 5.467444 5.981967 6.185059 6.780747 4.478164 32 H 6.805391 7.006212 7.501469 7.861758 5.050948 33 C 8.581626 8.466034 8.014694 3.843129 1.451501 34 H 9.459673 9.454532 8.946619 4.414104 2.078023 35 H 8.594020 8.403911 7.816239 3.113112 2.036299 36 C 8.832694 8.485862 8.334439 4.984568 2.460358 37 H 9.028633 8.760558 8.735483 5.796086 2.767530 38 H 9.795652 9.349881 9.199104 5.519842 3.397764 39 H 8.101627 7.603012 7.555132 4.848771 2.717072 40 H 7.885820 7.753067 6.714166 1.100050 3.720679 41 H 7.690866 7.953728 6.720986 1.099773 3.697800 42 H 6.693281 6.749766 5.449763 1.098528 4.419202 11 12 13 14 15 11 O 0.000000 12 C 5.595984 0.000000 13 H 5.890297 1.095624 0.000000 14 H 4.726854 1.091623 1.774569 0.000000 15 C 6.837643 1.521403 2.179336 2.164755 0.000000 16 H 7.707066 2.180959 2.555197 3.084626 1.094231 17 H 7.165350 2.151417 2.502008 2.513313 1.095118 18 H 6.823326 2.164661 3.084527 2.490722 1.093460 19 C 1.451862 6.972810 7.235940 6.051983 8.172430 20 H 2.034360 7.340505 7.743236 6.382207 8.418282 21 H 2.075836 7.115833 7.291782 6.147481 8.280099 22 C 2.463842 7.949778 8.121303 7.133102 9.258848 23 H 2.735772 8.058543 8.305900 7.307851 9.362180 24 H 3.399927 8.944502 9.114981 8.085740 10.221406 25 H 2.762473 7.842940 7.870694 7.099158 9.233368 26 C 1.449500 4.947173 4.995938 4.149102 6.303532 27 H 2.030811 4.267447 4.300145 3.634062 5.708580 28 H 2.075789 5.817466 5.718277 5.094406 7.223100 29 C 2.460090 4.585132 4.596738 3.661688 5.767142 30 H 2.772455 5.559177 5.585712 4.586575 6.634733 31 H 2.712284 3.908324 4.127103 2.880271 4.947386 32 H 3.397231 4.418980 4.177955 3.646994 5.623921 33 C 6.509316 2.454363 2.549725 3.300347 3.227451 34 H 7.369980 2.549728 2.502649 3.587853 2.883122 35 H 6.902804 3.295769 3.586722 4.060525 3.870963 36 C 6.291640 3.237157 2.896061 3.893060 4.350877 37 H 6.162121 3.048395 2.379184 3.636193 4.245818 38 H 7.284814 4.176063 3.761843 4.927214 5.113930 39 H 5.591975 3.682534 3.498578 4.091015 4.953383 40 H 7.439324 5.012184 5.729860 5.444153 5.247000 41 H 7.518658 4.621056 5.542224 4.965509 4.440090 42 H 7.017192 5.544297 6.445828 5.669940 5.737157 16 17 18 19 20 16 H 0.000000 17 H 1.769968 0.000000 18 H 1.775878 1.771929 0.000000 19 C 9.082109 8.416535 8.130601 0.000000 20 H 9.361395 8.676938 8.236225 1.091984 0.000000 21 H 9.229190 8.384486 8.307302 1.095309 1.772745 22 C 10.088864 9.581530 9.274399 1.520892 2.163982 23 H 10.141618 9.798813 9.312148 2.161856 2.489030 24 H 11.084374 10.492283 10.214967 2.150619 2.509980 25 H 10.009640 9.542062 9.374479 2.181523 3.084922 26 C 7.125486 6.546905 6.515864 2.454384 3.304299 27 H 6.429874 6.089405 5.968120 3.298302 4.057616 28 H 7.994975 7.439128 7.514988 2.556876 3.596565 29 C 6.684821 5.768958 6.026284 3.220481 3.895770 30 H 7.597859 6.531291 6.839780 3.029401 3.647597 31 H 5.931939 4.951220 5.092306 3.656353 4.081391 32 H 6.460953 5.536226 6.073284 4.164412 4.932486 33 C 3.023886 4.157267 3.700324 7.955739 8.388546 34 H 2.356033 3.732522 3.513999 8.811077 9.243897 35 H 3.587587 4.899606 4.099382 8.344531 8.695320 36 C 4.237953 5.104659 4.973278 7.679731 8.280110 37 H 4.229509 4.796183 5.029994 7.504133 8.185776 38 H 4.799764 5.865067 5.765059 8.648544 9.273065 39 H 5.005075 5.738173 5.433649 6.949086 7.555067 40 H 5.126936 6.332960 4.868634 8.771237 8.813101 41 H 4.431719 5.445951 3.766323 8.829361 8.750517 42 H 5.889717 6.741183 5.088938 8.217960 8.050898 21 22 23 24 25 21 H 0.000000 22 C 2.180700 0.000000 23 H 3.083597 1.093265 0.000000 24 H 2.504514 1.095089 1.773227 0.000000 25 H 2.556750 1.094224 1.776560 1.768997 0.000000 26 C 2.561542 3.213618 3.675375 4.149234 3.008880 27 H 3.598543 3.874863 4.089054 4.906726 3.602871 28 H 2.542858 2.859098 3.467634 3.723060 2.323191 29 C 2.870427 4.315793 4.942219 5.069538 4.189616 30 H 2.343900 4.196343 4.990224 4.744780 4.157325 31 H 3.449540 4.922986 5.414147 5.701977 4.967620 32 H 3.749751 5.079070 5.729466 5.832222 4.749690 33 C 8.339167 8.576686 8.439493 9.657591 8.358580 34 H 9.110994 9.507080 9.430856 10.576208 9.272491 35 H 8.844943 8.899206 8.631183 9.986290 8.747556 36 C 8.037686 8.093817 7.993979 9.175153 7.700265 37 H 7.719157 7.970526 8.017906 9.021525 7.501948 38 H 9.024197 8.957290 8.815103 10.036701 8.505581 39 H 7.403991 7.237632 7.060729 8.325248 6.850617 40 H 9.479583 9.326417 8.819832 10.351561 9.457596 41 H 9.435156 9.637950 9.242797 10.619597 9.878481 42 H 8.981835 8.857565 8.300446 9.800870 9.187594 26 27 28 29 30 26 C 0.000000 27 H 1.092419 0.000000 28 H 1.095446 1.766912 0.000000 29 C 1.521808 2.175233 2.180284 0.000000 30 H 2.181015 3.092501 2.541868 1.094397 0.000000 31 H 2.161414 2.517002 3.082838 1.093224 1.774912 32 H 2.152567 2.511375 2.516175 1.095477 1.767201 33 C 5.914501 4.921561 6.604970 6.121985 7.202519 34 H 6.694937 5.755972 7.392586 6.705748 7.764198 35 H 6.494382 5.475076 7.198671 6.853327 7.926226 36 C 5.498326 4.454629 5.967865 5.883270 6.973592 37 H 5.165657 4.210539 5.572830 5.364866 6.430315 38 H 6.478423 5.427030 6.857643 6.910211 7.993599 39 H 4.906770 3.822031 5.322755 5.550264 6.627046 40 H 7.560036 6.660522 8.378104 8.072191 9.036302 41 H 7.693075 6.931128 8.648142 7.915389 8.802869 42 H 7.450472 6.723137 8.343390 7.955140 8.792770 31 32 33 34 35 31 H 0.000000 32 H 1.779343 0.000000 33 C 5.688263 5.941450 0.000000 34 H 6.220906 6.418496 1.095283 0.000000 35 H 6.387200 6.792605 1.093749 1.765562 0.000000 36 C 5.721995 5.563624 1.521316 2.182631 2.172916 37 H 5.288790 4.874500 2.177969 2.543758 3.089537 38 H 6.796126 6.532327 2.151894 2.516889 2.508474 39 H 5.479335 5.364630 2.163475 3.086158 2.515325 40 H 7.449995 8.350725 3.674170 4.234414 2.723505 41 H 7.105585 8.245487 4.105079 4.423281 3.459629 42 H 7.249158 8.444955 4.875467 5.500315 4.128835 36 37 38 39 40 36 C 0.000000 37 H 1.094671 0.000000 38 H 1.095108 1.768671 0.000000 39 H 1.093343 1.776521 1.776661 0.000000 40 H 4.715825 5.654791 5.049835 4.604767 0.000000 41 H 5.444786 6.181241 5.962187 5.502433 1.758975 42 H 5.913670 6.736095 6.451051 5.641800 1.751141 41 42 41 H 0.000000 42 H 1.754930 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.743002 -1.304761 0.013866 2 12 0 -1.833970 -1.137245 0.215874 3 17 0 -0.143725 -0.987383 -1.629614 4 17 0 0.088186 -0.709751 1.798723 5 6 0 -3.297208 -2.612371 0.506165 6 1 0 -3.831171 -2.514339 1.462998 7 1 0 -4.068034 -2.624768 -0.278475 8 1 0 -2.864269 -3.622045 0.512464 9 6 0 3.071684 -2.925380 -0.071712 10 8 0 2.737012 0.522115 -0.111856 11 8 0 -2.725265 0.729324 0.032387 12 6 0 2.740387 1.580867 0.878881 13 1 0 2.871271 2.536845 0.359873 14 1 0 1.744237 1.563492 1.325003 15 6 0 3.810734 1.363721 1.938066 16 1 0 4.815303 1.337544 1.505058 17 1 0 3.778763 2.182645 2.664443 18 1 0 3.638879 0.426493 2.474465 19 6 0 -4.161167 0.838834 0.217046 20 1 0 -4.430841 0.013546 0.879318 21 1 0 -4.371260 1.779580 0.737198 22 6 0 -4.912678 0.739575 -1.101473 23 1 0 -4.718247 -0.223129 -1.581708 24 1 0 -5.989007 0.819139 -0.915992 25 1 0 -4.632661 1.538539 -1.794707 26 6 0 -2.044583 1.959871 -0.319007 27 1 0 -1.152910 1.647237 -0.867240 28 1 0 -2.680428 2.523721 -1.010220 29 6 0 -1.685683 2.777598 0.913232 30 1 0 -2.575393 3.099172 1.463424 31 1 0 -1.053961 2.193578 1.587759 32 1 0 -1.140030 3.677918 0.610318 33 6 0 3.663130 0.695456 -1.215991 34 1 0 4.581623 1.152161 -0.832017 35 1 0 3.912364 -0.316531 -1.547730 36 6 0 3.048019 1.511639 -2.342882 37 1 0 2.800477 2.527334 -2.018239 38 1 0 3.760738 1.590232 -3.170600 39 1 0 2.137336 1.032498 -2.712313 40 1 0 3.642507 -2.972925 -1.010866 41 1 0 3.815202 -2.911262 0.738525 42 1 0 2.555515 -3.891695 0.009333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4489899 0.1998779 0.1816481 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.2617260797 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8470 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 0.000043 0.000036 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003920309 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8470 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000014688 0.000005071 0.000011021 2 12 -0.000021381 -0.000001485 0.000009077 3 17 0.000015904 -0.000002827 -0.000004966 4 17 0.000011438 -0.000003808 0.000004366 5 6 0.000009996 0.000001766 -0.000000272 6 1 -0.000003738 0.000000415 0.000002303 7 1 0.000000378 -0.000000116 0.000000970 8 1 -0.000008006 -0.000000686 -0.000000264 9 6 0.000012829 0.000004977 0.000003441 10 8 -0.000021662 -0.000003389 -0.000005352 11 8 0.000015766 -0.000011716 -0.000004696 12 6 0.000001418 0.000002916 0.000002588 13 1 -0.000000932 0.000001633 -0.000000829 14 1 0.000002031 -0.000000766 -0.000000725 15 6 0.000001356 0.000000472 0.000000246 16 1 0.000001225 0.000000836 -0.000000190 17 1 0.000001816 0.000000298 -0.000000087 18 1 0.000000386 0.000000812 0.000000751 19 6 -0.000020940 0.000014395 0.000000689 20 1 0.000001446 -0.000001076 0.000002764 21 1 0.000003152 -0.000000754 0.000000828 22 6 0.000002567 -0.000005771 -0.000000355 23 1 -0.000001538 0.000000333 0.000000102 24 1 -0.000001215 0.000000567 0.000000747 25 1 -0.000001113 -0.000000375 0.000000175 26 6 -0.000001713 0.000001372 -0.000004265 27 1 0.000002564 0.000001422 -0.000001095 28 1 0.000000343 -0.000000620 -0.000000913 29 6 -0.000000200 -0.000001521 0.000003527 30 1 0.000000630 0.000000314 0.000001220 31 1 0.000001572 0.000001015 -0.000000091 32 1 0.000000885 0.000000945 0.000000099 33 6 0.000020359 -0.000008060 -0.000005536 34 1 -0.000002639 0.000004551 0.000000084 35 1 -0.000001166 0.000001544 -0.000000008 36 6 0.000001556 -0.000003883 -0.000010073 37 1 0.000000483 0.000002644 -0.000000359 38 1 -0.000000090 0.000000413 -0.000002012 39 1 0.000000448 0.000001305 0.000002409 40 1 -0.000002960 -0.000003818 -0.000002562 41 1 -0.000002171 -0.000001181 -0.000001917 42 1 -0.000004399 0.000001836 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021662 RMS 0.000005781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017224 RMS 0.000003069 Search for a local minimum. Step number 46 out of a maximum of 50 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -1.85D-07 DEPred=-3.77D-08 R= 4.92D+00 Trust test= 4.92D+00 RLast= 4.84D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00053 0.00209 0.00244 0.00247 Eigenvalues --- 0.00274 0.00292 0.00390 0.00436 0.00715 Eigenvalues --- 0.00775 0.01190 0.01379 0.01457 0.01636 Eigenvalues --- 0.01933 0.02869 0.03576 0.04404 0.04448 Eigenvalues --- 0.04571 0.04710 0.04910 0.05161 0.05239 Eigenvalues --- 0.05342 0.05366 0.05374 0.05397 0.05429 Eigenvalues --- 0.05439 0.05481 0.05518 0.05532 0.05613 Eigenvalues --- 0.05646 0.05666 0.05740 0.05969 0.07336 Eigenvalues --- 0.08971 0.09214 0.09654 0.09765 0.09804 Eigenvalues --- 0.10036 0.11074 0.11116 0.11206 0.11582 Eigenvalues --- 0.12230 0.12638 0.12987 0.13033 0.13234 Eigenvalues --- 0.13574 0.13845 0.14394 0.14856 0.15247 Eigenvalues --- 0.15567 0.15624 0.15862 0.15951 0.15980 Eigenvalues --- 0.15998 0.16009 0.16024 0.16037 0.16060 Eigenvalues --- 0.16097 0.16121 0.16151 0.16293 0.16523 Eigenvalues --- 0.16645 0.17092 0.19257 0.22442 0.22958 Eigenvalues --- 0.23235 0.24025 0.24818 0.26775 0.28516 Eigenvalues --- 0.28548 0.28796 0.29568 0.30588 0.35661 Eigenvalues --- 0.36944 0.37096 0.37144 0.37184 0.37212 Eigenvalues --- 0.37223 0.37224 0.37230 0.37231 0.37232 Eigenvalues --- 0.37233 0.37235 0.37235 0.37241 0.37247 Eigenvalues --- 0.37261 0.37282 0.37306 0.37313 0.37351 Eigenvalues --- 0.37360 0.37382 0.37501 0.37686 0.38264 Eigenvalues --- 0.38866 0.41544 0.42754 0.51338 0.54311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-5.96698787D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.77119 -0.71875 -0.35587 0.45757 -0.15414 Iteration 1 RMS(Cart)= 0.00073067 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76627 0.00000 -0.00005 -0.00002 -0.00007 4.76620 R2 4.73495 -0.00001 0.00003 -0.00007 -0.00004 4.73491 R3 3.96353 0.00000 0.00002 0.00000 0.00002 3.96355 R4 3.93741 -0.00001 -0.00011 -0.00002 -0.00012 3.93729 R5 4.73760 0.00001 0.00014 0.00002 0.00016 4.73777 R6 4.77426 0.00000 0.00020 0.00004 0.00024 4.77449 R7 3.96452 0.00000 -0.00001 0.00000 -0.00001 3.96451 R8 3.92416 -0.00001 -0.00032 0.00003 -0.00028 3.92387 R9 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 R10 2.07869 0.00000 0.00002 0.00000 0.00002 2.07871 R11 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 R12 2.07879 0.00000 -0.00002 0.00001 -0.00002 2.07878 R13 2.07827 0.00000 0.00001 0.00000 0.00001 2.07828 R14 2.07592 0.00000 0.00001 0.00000 0.00001 2.07593 R15 2.74012 0.00000 0.00000 0.00000 0.00000 2.74012 R16 2.74294 0.00002 0.00001 0.00003 0.00004 2.74298 R17 2.74362 0.00002 0.00009 0.00001 0.00010 2.74372 R18 2.73916 0.00000 -0.00003 0.00002 -0.00002 2.73914 R19 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R20 2.06287 0.00000 -0.00001 0.00000 -0.00001 2.06286 R21 2.87504 0.00000 0.00001 0.00000 0.00000 2.87504 R22 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R23 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R24 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R25 2.06355 0.00000 -0.00001 0.00000 -0.00001 2.06355 R26 2.06983 0.00000 -0.00001 0.00000 -0.00001 2.06982 R27 2.87407 0.00000 -0.00003 0.00000 -0.00003 2.87404 R28 2.06597 0.00000 0.00000 0.00000 -0.00001 2.06596 R29 2.06942 0.00000 0.00000 0.00000 0.00001 2.06942 R30 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R31 2.06437 0.00000 0.00001 0.00000 0.00000 2.06438 R32 2.07009 0.00000 0.00001 0.00000 0.00000 2.07009 R33 2.87580 0.00000 0.00001 0.00000 0.00001 2.87581 R34 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 R35 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R36 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R37 2.06978 0.00000 -0.00001 0.00000 -0.00001 2.06977 R38 2.06689 0.00000 0.00000 0.00000 -0.00001 2.06688 R39 2.87487 0.00000 0.00000 -0.00001 0.00000 2.87487 R40 2.06863 0.00000 0.00000 0.00000 0.00000 2.06863 R41 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R42 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 A1 1.51100 0.00000 0.00008 -0.00001 0.00007 1.51108 A2 2.14661 -0.00001 -0.00010 -0.00004 -0.00014 2.14648 A3 1.77953 0.00000 0.00016 0.00005 0.00022 1.77975 A4 2.25355 0.00000 0.00003 0.00001 0.00004 2.25359 A5 1.72121 0.00000 -0.00007 0.00000 -0.00007 1.72113 A6 1.95282 0.00000 -0.00006 0.00000 -0.00006 1.95277 A7 1.50889 0.00000 0.00001 -0.00004 -0.00003 1.50886 A8 2.23207 0.00000 -0.00019 -0.00001 -0.00020 2.23187 A9 1.74224 0.00001 0.00010 -0.00001 0.00009 1.74232 A10 2.16872 0.00001 0.00000 0.00008 0.00008 2.16880 A11 1.80269 0.00000 -0.00004 0.00000 -0.00003 1.80266 A12 1.92292 -0.00001 0.00012 -0.00003 0.00009 1.92301 A13 1.58795 0.00000 0.00001 -0.00001 0.00001 1.58795 A14 1.58680 0.00000 -0.00001 0.00000 -0.00001 1.58678 A15 1.97819 0.00000 0.00014 0.00000 0.00014 1.97833 A16 1.98011 0.00000 -0.00023 -0.00001 -0.00024 1.97986 A17 1.95212 0.00001 0.00012 0.00003 0.00015 1.95227 A18 1.85593 0.00000 0.00000 -0.00001 -0.00002 1.85591 A19 1.84231 0.00000 0.00000 -0.00001 0.00000 1.84230 A20 1.84407 0.00000 -0.00002 0.00000 -0.00001 1.84406 A21 1.97899 0.00001 0.00018 0.00004 0.00022 1.97921 A22 1.96958 0.00000 -0.00006 0.00000 -0.00006 1.96952 A23 1.95953 -0.00001 -0.00009 -0.00005 -0.00014 1.95938 A24 1.85325 0.00000 0.00000 0.00001 0.00001 1.85326 A25 1.84293 0.00000 0.00001 -0.00001 -0.00001 1.84292 A26 1.84897 0.00000 -0.00003 0.00000 -0.00003 1.84894 A27 2.21441 0.00000 0.00011 0.00003 0.00014 2.21455 A28 2.04316 -0.00001 -0.00010 -0.00004 -0.00013 2.04303 A29 2.01647 0.00000 -0.00001 0.00001 0.00000 2.01647 A30 2.07266 0.00000 -0.00002 0.00002 0.00000 2.07266 A31 2.19316 0.00000 0.00004 0.00001 0.00004 2.19320 A32 2.01666 0.00000 -0.00003 -0.00003 -0.00006 2.01660 A33 1.88990 0.00000 0.00002 -0.00002 0.00001 1.88990 A34 1.83951 0.00000 -0.00002 0.00001 -0.00002 1.83949 A35 1.95315 0.00000 0.00001 -0.00001 0.00000 1.95315 A36 1.89283 0.00000 0.00002 0.00000 0.00002 1.89285 A37 1.95011 0.00000 0.00001 0.00001 0.00002 1.95013 A38 1.93393 0.00000 -0.00004 0.00001 -0.00003 1.93390 A39 1.95390 0.00000 0.00000 0.00002 0.00002 1.95391 A40 1.91187 0.00000 0.00001 -0.00001 0.00000 1.91187 A41 1.93187 0.00000 -0.00001 -0.00001 -0.00002 1.93186 A42 1.88301 0.00000 -0.00001 0.00000 -0.00001 1.88300 A43 1.89431 0.00000 0.00001 0.00000 0.00001 1.89433 A44 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A45 1.83835 0.00000 -0.00003 0.00004 0.00001 1.83836 A46 1.89113 0.00000 -0.00005 -0.00001 -0.00006 1.89107 A47 1.95358 0.00000 -0.00003 0.00000 -0.00003 1.95356 A48 1.88992 0.00000 0.00003 -0.00001 0.00002 1.88994 A49 1.93310 0.00000 0.00005 -0.00001 0.00005 1.93315 A50 1.95301 0.00000 0.00002 0.00000 0.00002 1.95303 A51 1.92880 0.00000 0.00003 -0.00002 0.00001 1.92882 A52 1.91143 0.00000 -0.00002 0.00002 0.00000 1.91143 A53 1.95534 0.00000 -0.00002 -0.00001 -0.00002 1.95532 A54 1.88933 0.00000 -0.00001 0.00001 -0.00001 1.88933 A55 1.89564 0.00000 0.00002 0.00000 0.00002 1.89566 A56 1.88155 0.00000 0.00000 0.00000 0.00000 1.88155 A57 1.83590 0.00000 0.00003 -0.00001 0.00003 1.83593 A58 1.89374 0.00000 0.00002 -0.00003 -0.00001 1.89374 A59 1.95048 0.00000 -0.00002 -0.00001 -0.00003 1.95044 A60 1.88013 0.00000 -0.00003 0.00002 -0.00002 1.88011 A61 1.94726 0.00000 0.00000 0.00002 0.00002 1.94728 A62 1.95113 0.00000 0.00000 0.00001 0.00001 1.95115 A63 1.95329 0.00000 -0.00001 0.00001 0.00000 1.95329 A64 1.92712 0.00000 -0.00003 0.00000 -0.00002 1.92709 A65 1.91260 0.00000 0.00002 0.00000 0.00002 1.91262 A66 1.89289 0.00000 -0.00001 0.00000 -0.00001 1.89289 A67 1.87807 0.00000 0.00000 0.00000 0.00000 1.87807 A68 1.89846 0.00000 0.00002 -0.00001 0.00002 1.89848 A69 1.89460 0.00000 -0.00001 0.00001 -0.00001 1.89459 A70 1.83964 0.00000 0.00000 -0.00001 -0.00001 1.83963 A71 1.94933 0.00000 -0.00002 0.00001 -0.00001 1.94932 A72 1.87658 0.00000 0.00002 0.00002 0.00004 1.87662 A73 1.95524 0.00000 0.00002 -0.00001 0.00001 1.95524 A74 1.94320 0.00000 0.00000 -0.00001 -0.00001 1.94319 A75 1.94932 0.00000 0.00002 0.00000 0.00002 1.94934 A76 1.91264 0.00000 0.00001 -0.00001 0.00000 1.91265 A77 1.93045 0.00000 -0.00001 0.00003 0.00002 1.93047 A78 1.88046 0.00000 0.00000 -0.00001 -0.00001 1.88045 A79 1.89491 0.00000 -0.00001 -0.00002 -0.00002 1.89489 A80 1.89458 0.00000 -0.00001 0.00000 -0.00001 1.89456 D1 -0.29683 0.00000 0.00015 -0.00010 0.00006 -0.29677 D2 2.07018 0.00000 0.00021 -0.00011 0.00009 2.07028 D3 -2.00886 0.00000 0.00021 -0.00009 0.00012 -2.00873 D4 0.29447 0.00000 -0.00016 0.00010 -0.00006 0.29441 D5 -1.98974 0.00001 -0.00012 0.00015 0.00003 -1.98970 D6 2.06754 0.00001 0.00002 0.00015 0.00017 2.06771 D7 1.05629 0.00000 -0.00038 0.00034 -0.00004 1.05624 D8 -3.11888 0.00000 -0.00030 0.00039 0.00009 -3.11879 D9 -1.03072 0.00000 -0.00045 0.00036 -0.00009 -1.03081 D10 3.07836 0.00000 -0.00033 0.00029 -0.00004 3.07833 D11 -1.09680 0.00000 -0.00025 0.00034 0.00009 -1.09670 D12 0.99136 0.00000 -0.00040 0.00031 -0.00009 0.99127 D13 -1.06967 0.00000 -0.00048 0.00029 -0.00019 -1.06986 D14 1.03835 0.00000 -0.00040 0.00035 -0.00005 1.03829 D15 3.12650 0.00000 -0.00055 0.00032 -0.00024 3.12627 D16 1.87008 0.00000 -0.00047 -0.00018 -0.00066 1.86942 D17 -1.42369 0.00000 -0.00046 -0.00014 -0.00060 -1.42429 D18 0.32897 0.00000 -0.00057 -0.00018 -0.00075 0.32821 D19 -2.96480 0.00000 -0.00056 -0.00014 -0.00069 -2.96550 D20 -2.08778 -0.00001 -0.00051 -0.00019 -0.00071 -2.08849 D21 0.90164 -0.00001 -0.00050 -0.00015 -0.00065 0.90099 D22 0.29435 0.00000 -0.00016 0.00009 -0.00007 0.29428 D23 -2.00584 -0.00001 -0.00006 0.00002 -0.00003 -2.00588 D24 2.08999 0.00000 -0.00020 0.00009 -0.00011 2.08988 D25 -0.29635 0.00000 0.00017 -0.00009 0.00007 -0.29627 D26 2.05299 0.00000 -0.00007 -0.00010 -0.00017 2.05282 D27 -2.02884 0.00000 0.00006 -0.00007 -0.00001 -2.02885 D28 3.01512 0.00000 0.00074 0.00016 0.00090 3.01602 D29 -1.14907 0.00000 0.00066 0.00013 0.00079 -1.14828 D30 0.93484 0.00000 0.00056 0.00015 0.00071 0.93555 D31 0.99412 0.00000 0.00093 0.00015 0.00108 0.99520 D32 3.11312 0.00000 0.00085 0.00012 0.00097 3.11409 D33 -1.08616 0.00000 0.00075 0.00013 0.00088 -1.08527 D34 -1.15485 0.00000 0.00086 0.00010 0.00096 -1.15389 D35 0.96415 0.00000 0.00078 0.00007 0.00085 0.96500 D36 3.04806 0.00000 0.00068 0.00009 0.00076 3.04883 D37 2.46554 0.00000 -0.00013 0.00019 0.00006 2.46561 D38 -0.63348 0.00000 0.00025 0.00024 0.00049 -0.63298 D39 -2.27047 0.00000 -0.00010 0.00014 0.00005 -2.27043 D40 0.91369 0.00000 0.00029 0.00020 0.00048 0.91417 D41 0.07991 0.00001 -0.00004 0.00023 0.00019 0.08010 D42 -3.01911 0.00001 0.00034 0.00028 0.00062 -3.01849 D43 -2.63015 0.00000 0.00016 0.00010 0.00026 -2.62989 D44 -0.60741 0.00000 0.00018 0.00009 0.00028 -0.60714 D45 1.49606 0.00000 0.00013 0.00011 0.00023 1.49629 D46 0.66161 0.00000 0.00016 0.00006 0.00022 0.66183 D47 2.68434 0.00000 0.00018 0.00006 0.00023 2.68458 D48 -1.49537 0.00000 0.00012 0.00007 0.00019 -1.49518 D49 -2.36088 0.00000 -0.00005 -0.00011 -0.00017 -2.36105 D50 -0.35460 0.00000 -0.00004 -0.00010 -0.00013 -0.35474 D51 1.75807 0.00000 -0.00005 -0.00011 -0.00016 1.75791 D52 0.64592 0.00000 -0.00003 -0.00007 -0.00010 0.64582 D53 2.65219 0.00000 -0.00001 -0.00006 -0.00007 2.65212 D54 -1.51832 0.00000 -0.00003 -0.00007 -0.00010 -1.51841 D55 0.46924 0.00000 0.00052 0.00013 0.00066 0.46990 D56 2.48862 0.00000 0.00051 0.00014 0.00065 2.48928 D57 -1.63275 0.00000 0.00049 0.00012 0.00061 -1.63213 D58 -2.71069 0.00000 0.00018 0.00009 0.00027 -2.71042 D59 -0.69130 0.00000 0.00017 0.00009 0.00027 -0.69104 D60 1.47051 0.00000 0.00015 0.00008 0.00023 1.47074 D61 0.41998 0.00000 -0.00026 0.00009 -0.00018 0.41980 D62 2.42808 0.00000 -0.00028 0.00009 -0.00018 2.42789 D63 -1.69591 0.00000 -0.00027 0.00008 -0.00020 -1.69610 D64 -2.68025 0.00000 0.00010 0.00014 0.00024 -2.68001 D65 -0.67215 0.00000 0.00009 0.00014 0.00024 -0.67192 D66 1.48705 0.00000 0.00010 0.00013 0.00022 1.48727 D67 1.05402 0.00000 -0.00002 -0.00003 -0.00005 1.05397 D68 -3.14115 0.00000 -0.00003 -0.00002 -0.00005 -3.14120 D69 -1.06195 0.00000 -0.00003 -0.00004 -0.00006 -1.06202 D70 -1.06868 0.00000 -0.00007 0.00000 -0.00007 -1.06875 D71 1.01934 0.00000 -0.00008 0.00000 -0.00008 1.01926 D72 3.09854 0.00000 -0.00008 -0.00001 -0.00009 3.09845 D73 3.10159 0.00000 -0.00007 -0.00002 -0.00009 3.10151 D74 -1.09357 0.00000 -0.00008 -0.00001 -0.00009 -1.09366 D75 0.98563 0.00000 -0.00008 -0.00003 -0.00010 0.98552 D76 1.05429 0.00000 0.00009 0.00002 0.00011 1.05440 D77 3.13416 0.00000 0.00008 0.00003 0.00011 3.13427 D78 -1.06221 0.00000 0.00006 0.00004 0.00009 -1.06212 D79 -0.99158 0.00000 0.00011 -0.00002 0.00009 -0.99150 D80 1.08829 0.00000 0.00010 -0.00001 0.00009 1.08838 D81 -3.10809 0.00000 0.00007 0.00000 0.00007 -3.10801 D82 -3.10219 0.00000 0.00002 0.00000 0.00002 -3.10218 D83 -1.02232 0.00000 0.00001 0.00001 0.00002 -1.02230 D84 1.06449 0.00000 -0.00001 0.00002 0.00000 1.06449 D85 -1.09782 0.00000 -0.00004 0.00010 0.00007 -1.09775 D86 1.01262 0.00000 -0.00007 0.00011 0.00004 1.01265 D87 3.10344 0.00000 -0.00004 0.00010 0.00005 3.10349 D88 3.13534 0.00000 -0.00006 0.00011 0.00004 3.13538 D89 -1.03741 0.00000 -0.00010 0.00011 0.00001 -1.03739 D90 1.05342 0.00000 -0.00007 0.00010 0.00003 1.05345 D91 1.02867 0.00000 -0.00002 0.00006 0.00004 1.02871 D92 3.13911 0.00000 -0.00005 0.00007 0.00001 3.13912 D93 -1.05325 0.00000 -0.00003 0.00006 0.00003 -1.05322 D94 1.09481 0.00000 0.00014 0.00004 0.00018 1.09498 D95 -3.10595 0.00000 0.00016 0.00002 0.00018 -3.10576 D96 -1.01781 0.00000 0.00014 0.00004 0.00018 -1.01763 D97 -1.03492 0.00000 0.00016 0.00003 0.00019 -1.03473 D98 1.04751 0.00000 0.00018 0.00002 0.00020 1.04771 D99 3.13564 0.00000 0.00016 0.00004 0.00020 3.13584 D100 -3.13705 0.00000 0.00012 0.00003 0.00015 -3.13691 D101 -1.05462 0.00000 0.00014 0.00001 0.00015 -1.05447 D102 1.03351 0.00000 0.00012 0.00003 0.00015 1.03366 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002700 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-2.029487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.238370 -2.403138 0.220655 2 12 0 -2.959551 -0.128292 -0.312436 3 17 0 -0.458628 0.041805 -0.358183 4 17 0 -2.632540 -2.291618 0.951112 5 6 0 -4.296616 0.115592 -1.910585 6 1 0 -5.336182 -0.134102 -1.651336 7 1 0 -4.315411 1.139167 -2.313013 8 1 0 -4.041070 -0.532352 -2.760157 9 6 0 0.697535 -3.794914 -1.038797 10 8 0 0.664323 -2.323486 2.096785 11 8 0 -3.380607 1.242456 1.189330 12 6 0 0.041475 -2.607541 3.375026 13 1 0 0.543718 -2.008603 4.142759 14 1 0 -0.987534 -2.255613 3.280566 15 6 0 0.076613 -4.092054 3.706177 16 1 0 1.100381 -4.473787 3.765519 17 1 0 -0.402676 -4.262487 4.675980 18 1 0 -0.466348 -4.668917 2.952471 19 6 0 -4.542013 2.101750 1.045097 20 1 0 -5.236399 1.544861 0.412542 21 1 0 -5.001641 2.228682 2.031160 22 6 0 -4.185551 3.436579 0.409305 23 1 0 -3.765888 3.285581 -0.588845 24 1 0 -5.088538 4.048551 0.312704 25 1 0 -3.463737 3.997804 1.010416 26 6 0 -2.580820 1.466788 2.377203 27 1 0 -1.574530 1.134727 2.111685 28 1 0 -2.536776 2.544551 2.568224 29 6 0 -3.124244 0.702351 3.575637 30 1 0 -4.130000 1.034984 3.850440 31 1 0 -3.160848 -0.368774 3.360023 32 1 0 -2.473144 0.865685 4.441349 33 6 0 2.103428 -2.136906 2.129696 34 1 0 2.528493 -2.833288 2.860449 35 1 0 2.458381 -2.440215 1.140611 36 6 0 2.476404 -0.693552 2.433033 37 1 0 2.127892 -0.385332 3.423916 38 1 0 3.565845 -0.584018 2.413471 39 1 0 2.045640 -0.019914 1.687344 40 1 0 1.754059 -3.562372 -1.238230 41 1 0 0.679881 -4.817099 -0.633411 42 1 0 0.216796 -3.853137 -2.024837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586633 0.000000 3 Cl 2.522164 2.507117 0.000000 4 Cl 2.505605 2.526553 3.447464 0.000000 5 C 5.230253 2.097928 4.140718 4.093057 0.000000 6 H 5.885623 2.727831 5.049130 4.328659 1.100116 7 H 5.965707 2.728941 4.460979 5.025620 1.100004 8 H 5.181275 2.706342 4.351209 4.341945 1.098594 9 C 2.097422 5.229340 4.064525 4.160413 6.402626 10 O 2.083522 4.873980 3.589219 3.490399 6.827813 11 O 4.909413 2.076424 3.517715 3.620225 3.423210 12 C 3.173349 5.361922 4.604996 3.622916 7.360174 13 H 4.018734 5.971368 5.046519 4.511688 8.036418 14 H 3.153739 4.617794 4.335709 2.851964 6.597022 15 C 3.885938 6.409286 5.821881 4.262800 8.269065 16 H 4.318090 7.210832 6.310785 5.159210 9.077893 17 H 4.830538 6.965161 6.623659 4.767731 8.815508 18 H 3.556480 6.123150 5.757725 3.788057 7.823797 19 C 6.284511 3.052896 4.783995 4.791306 3.569468 20 H 6.372112 2.917031 5.067572 4.667838 2.884948 21 H 6.886250 3.901013 5.579458 5.216537 4.527644 22 C 7.051108 3.838267 5.099361 5.959668 4.052552 23 H 6.742418 3.518680 4.638239 5.895854 3.475270 24 H 8.071982 4.729630 6.159559 6.829146 4.586755 25 H 7.211018 4.362202 5.153026 6.344387 4.929250 26 C 5.011397 3.149901 3.743877 4.020203 4.811945 27 H 4.228215 3.064288 2.922321 3.769105 4.962564 28 H 5.939140 3.952345 4.375648 5.100271 5.390419 29 C 5.406314 3.979222 4.797579 4.011703 5.640689 30 H 6.335678 4.478025 5.672556 4.659912 5.836305 31 H 4.747120 3.685825 4.614718 3.127186 5.413306 32 H 5.787372 4.880887 5.269968 4.709111 6.650921 33 C 3.033041 5.969280 4.183355 4.882867 7.896720 34 H 3.848256 6.892230 5.248681 5.529488 8.834069 35 H 2.849589 6.067151 4.112877 5.096613 7.840404 36 C 3.897089 6.116104 4.116559 5.554387 8.086751 37 H 4.464484 6.317315 4.601827 5.693013 8.365532 38 H 4.752861 7.086539 4.926470 6.593509 9.000289 39 H 3.612150 5.390992 3.234092 5.252432 7.292987 40 H 2.727992 5.904923 4.319787 5.064611 7.112675 41 H 2.720261 5.944191 4.998090 4.456557 7.122369 42 H 2.711440 5.186132 4.290047 4.406056 6.011218 6 7 8 9 10 6 H 0.000000 7 H 1.760967 0.000000 8 H 1.750829 1.751907 0.000000 9 C 7.083960 7.148315 6.005145 0.000000 10 O 7.405934 7.498936 6.995625 3.463824 0.000000 11 O 3.713296 3.626422 4.380023 6.853531 5.468168 12 C 7.765397 8.085423 7.655981 4.617586 1.450009 13 H 8.465135 8.671597 8.417235 5.482982 2.073573 14 H 6.909067 7.340806 6.984558 4.885264 2.033365 15 C 8.582929 9.104186 8.452234 4.794644 2.462392 16 H 9.465966 9.888610 9.195318 4.868738 2.756559 17 H 9.023190 9.660920 9.080085 5.838473 3.398596 18 H 8.091654 8.733525 7.907207 4.248379 2.740741 19 C 3.591725 3.500689 4.655040 8.158807 6.913371 20 H 2.662417 2.905419 3.976135 8.113640 7.253916 21 H 4.388102 4.530982 5.612729 8.842452 7.268403 22 C 4.280181 3.564545 5.081218 8.845113 7.716684 23 H 3.910108 2.807459 4.400788 8.382006 7.635510 24 H 4.627457 3.994575 5.614654 9.839977 8.768193 25 H 5.259621 4.465684 5.922233 9.068733 7.627568 26 C 5.136535 5.011414 5.702750 7.078289 4.997575 27 H 5.469943 5.204844 5.709450 6.276079 4.119698 28 H 5.728573 5.381926 6.334184 7.978734 5.845261 29 C 5.737034 6.023777 6.519766 7.491621 5.069115 30 H 5.752493 6.167122 6.794443 8.398670 6.110659 31 H 5.468168 5.982494 6.185317 6.780499 4.477566 32 H 6.805686 7.006436 7.501639 7.861704 5.050889 33 C 8.582262 8.465921 8.014993 3.842509 1.451524 34 H 9.460175 9.454318 8.946769 4.413757 2.078031 35 H 8.594669 8.403794 7.816572 3.112170 2.036306 36 C 8.833547 8.486022 8.335027 4.983616 2.460364 37 H 9.029601 8.760857 8.736159 5.795427 2.767626 38 H 9.796487 9.350038 9.199687 5.518623 3.397774 39 H 8.102537 7.603242 7.555851 4.847664 2.717006 40 H 7.886394 7.752296 6.714224 1.100042 3.720845 41 H 7.691530 7.953057 6.720824 1.099778 3.697610 42 H 6.693749 6.748855 5.449562 1.098534 4.419037 11 12 13 14 15 11 O 0.000000 12 C 5.595568 0.000000 13 H 5.890030 1.095623 0.000000 14 H 4.726156 1.091620 1.774577 0.000000 15 C 6.836949 1.521405 2.179348 2.164732 0.000000 16 H 7.706584 2.180973 2.555253 3.084617 1.094232 17 H 7.164439 2.151418 2.501995 2.513320 1.095118 18 H 6.822455 2.164650 3.084524 2.490646 1.093458 19 C 1.451915 6.972399 7.235688 6.051303 8.171674 20 H 2.034407 7.339938 7.742827 6.381381 8.417299 21 H 2.075831 7.115338 7.291395 6.146786 8.279253 22 C 2.463849 7.949505 8.121249 7.132497 9.258278 23 H 2.735820 8.058360 8.305972 7.307286 9.361705 24 H 3.399952 8.944183 9.114864 8.085106 10.220758 25 H 2.762403 7.842734 7.870718 7.098620 9.232931 26 C 1.449492 4.946942 4.995825 4.148602 6.303082 27 H 2.030827 4.267560 4.300321 3.633903 5.708582 28 H 2.075778 5.817418 5.718375 5.094032 7.222829 29 C 2.460060 4.584474 4.596177 3.660895 5.766181 30 H 2.772389 5.558346 5.585026 4.585617 6.633470 31 H 2.712243 3.907323 4.126200 2.879197 4.946088 32 H 3.397215 4.418557 4.177576 3.646499 5.623247 33 C 6.509916 2.454383 2.549820 3.300400 3.227364 34 H 7.370332 2.549708 2.502750 3.587848 2.882961 35 H 6.903493 3.295761 3.586798 4.060519 3.870855 36 C 6.292813 3.237219 2.896170 3.893227 4.350829 37 H 6.163329 3.048563 2.379359 3.636534 4.245845 38 H 7.286131 4.176172 3.762065 4.927407 5.113916 39 H 5.593366 3.682494 3.498531 4.091070 4.953289 40 H 7.439369 5.012661 5.730110 5.444582 5.248004 41 H 7.518520 4.621393 5.542381 4.965954 4.440906 42 H 7.016925 5.544436 6.445807 5.670079 5.737705 16 17 18 19 20 16 H 0.000000 17 H 1.769963 0.000000 18 H 1.775883 1.771926 0.000000 19 C 9.081575 8.415517 8.129641 0.000000 20 H 9.360628 8.675659 8.235026 1.091981 0.000000 21 H 9.228530 8.383365 8.306297 1.095303 1.772751 22 C 10.088565 9.580724 9.273577 1.520876 2.163998 23 H 10.141443 9.798107 9.311387 2.161849 2.489033 24 H 11.083993 10.491369 10.214072 2.150610 2.510039 25 H 10.009477 9.541429 9.373792 2.181491 3.084917 26 C 7.125244 6.546241 6.515274 2.454376 3.304253 27 H 6.430065 6.089233 5.968020 3.298288 4.057657 28 H 7.994967 7.438601 7.514549 2.556749 3.596430 29 C 6.684005 5.767781 6.025219 3.220562 3.895663 30 H 7.596753 6.529752 6.838361 3.029471 3.647360 31 H 5.930737 4.949773 5.090939 3.656499 4.081366 32 H 6.460401 5.535344 6.072545 4.164445 4.932356 33 C 3.023746 4.157189 3.700242 7.956410 8.389105 34 H 2.355821 3.732361 3.513840 8.811480 9.244133 35 H 3.587439 4.899506 4.099267 8.345304 8.696008 36 C 4.237823 5.104627 4.973242 7.681033 8.281317 37 H 4.229413 4.796224 5.030054 7.505465 8.186990 38 H 4.799672 5.865087 5.765024 8.650038 9.274445 39 H 5.004929 5.738085 5.433586 6.950620 7.556568 40 H 5.127912 6.333999 4.869972 8.771340 8.813364 41 H 4.432299 5.446940 3.767539 8.829272 8.750481 42 H 5.890175 6.741830 5.089772 8.217752 8.050871 21 22 23 24 25 21 H 0.000000 22 C 2.180695 0.000000 23 H 3.083593 1.093261 0.000000 24 H 2.504509 1.095092 1.773221 0.000000 25 H 2.556729 1.094223 1.776567 1.768998 0.000000 26 C 2.561367 3.213699 3.675573 4.149254 3.008936 27 H 3.598377 3.874797 4.089143 4.906624 3.602654 28 H 2.542395 2.859214 3.467986 3.723020 2.323353 29 C 2.870490 4.316020 4.942438 5.069737 4.189944 30 H 2.344025 4.196684 4.990493 4.745099 4.157878 31 H 3.449807 4.923156 5.414235 5.702184 4.967837 32 H 3.749676 5.079292 5.729741 5.832378 4.750026 33 C 8.339669 8.577572 8.440539 9.658453 8.359473 34 H 9.111212 9.507772 9.431725 10.576856 9.273256 35 H 8.845542 8.900189 8.632340 9.987267 8.748516 36 C 8.038788 8.095376 7.995715 9.176693 7.701814 37 H 7.720303 7.972105 8.019632 9.023072 7.503545 38 H 9.025478 8.959131 8.817143 10.038539 8.507449 39 H 7.405306 7.239369 7.062662 8.326976 6.852264 40 H 9.479699 9.326235 8.819637 10.351458 9.457170 41 H 9.435182 9.637577 9.242309 10.619300 9.877968 42 H 8.981743 8.856956 8.299707 9.800374 9.186749 26 27 28 29 30 26 C 0.000000 27 H 1.092422 0.000000 28 H 1.095446 1.766904 0.000000 29 C 1.521813 2.175251 2.180298 0.000000 30 H 2.181018 3.092515 2.541896 1.094398 0.000000 31 H 2.161401 2.516996 3.082836 1.093224 1.774909 32 H 2.152583 2.511419 2.516195 1.095475 1.767203 33 C 5.915239 4.922527 6.606046 6.122147 7.202602 34 H 6.695466 5.756786 7.393477 6.705645 7.763965 35 H 6.495182 5.476090 7.199831 6.853523 7.926346 36 C 5.499609 4.456000 5.969553 5.883991 6.974343 37 H 5.167004 4.211942 5.574545 5.365725 6.431208 38 H 6.479862 5.428499 6.859582 6.911053 7.994503 39 H 4.908189 3.823465 5.324562 5.551127 6.627996 40 H 7.560092 6.660643 8.378238 8.072113 9.036172 41 H 7.693062 6.931244 8.648193 7.915287 8.802656 42 H 7.450249 6.722979 8.343188 7.954893 8.792454 31 32 33 34 35 31 H 0.000000 32 H 1.779351 0.000000 33 C 5.687935 5.941742 0.000000 34 H 6.220290 6.418569 1.095276 0.000000 35 H 6.386893 6.792922 1.093745 1.765578 0.000000 36 C 5.722186 5.564403 1.521314 2.182629 2.172904 37 H 5.289152 4.875423 2.177984 2.543711 3.089539 38 H 6.796373 6.533247 2.151894 2.516963 2.508409 39 H 5.479697 5.365467 2.163485 3.086162 2.515379 40 H 7.449786 8.350721 3.673818 4.234440 2.722901 41 H 7.105372 8.245531 4.104228 4.422661 3.458293 42 H 7.248861 8.444798 4.874934 5.500005 4.128089 36 37 38 39 40 36 C 0.000000 37 H 1.094673 0.000000 38 H 1.095108 1.768667 0.000000 39 H 1.093343 1.776508 1.776653 0.000000 40 H 4.714879 5.654108 5.048572 4.603586 0.000000 41 H 5.443732 6.180550 5.960809 5.501289 1.758978 42 H 5.912818 6.735493 6.449949 5.640794 1.751135 41 42 41 H 0.000000 42 H 1.754918 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.742856 -1.304714 0.014273 2 12 0 -1.834154 -1.136941 0.216230 3 17 0 -0.143806 -0.987982 -1.629352 4 17 0 0.088155 -0.708990 1.798966 5 6 0 -3.297375 -2.612025 0.506774 6 1 0 -3.832161 -2.513314 1.463077 7 1 0 -4.067549 -2.624992 -0.278511 8 1 0 -2.864455 -3.621695 0.514160 9 6 0 3.071431 -2.925459 -0.070891 10 8 0 2.737081 0.521948 -0.111758 11 8 0 -2.725250 0.729503 0.032185 12 6 0 2.739990 1.581347 0.878287 13 1 0 2.871071 2.536992 0.358720 14 1 0 1.743650 1.564209 1.323986 15 6 0 3.809854 1.364910 1.938108 16 1 0 4.814627 1.338410 1.505588 17 1 0 3.777572 2.184338 2.663903 18 1 0 3.637714 0.428062 2.475075 19 6 0 -4.161181 0.839197 0.216920 20 1 0 -4.430777 0.014569 0.880042 21 1 0 -4.371142 1.780465 0.736169 22 6 0 -4.912808 0.738687 -1.101419 23 1 0 -4.718519 -0.224508 -1.580717 24 1 0 -5.989118 0.818538 -0.915926 25 1 0 -4.632772 1.536947 -1.795454 26 6 0 -2.044643 1.959808 -0.320166 27 1 0 -1.153146 1.646842 -0.868501 28 1 0 -2.680692 2.523255 -1.011520 29 6 0 -1.685362 2.778243 0.911498 30 1 0 -2.574905 3.100105 1.461795 31 1 0 -1.053431 2.194591 1.586147 32 1 0 -1.139818 3.678402 0.607918 33 6 0 3.663891 0.694457 -1.215472 34 1 0 4.582160 1.151399 -0.831264 35 1 0 3.913249 -0.317780 -1.546341 36 6 0 3.049485 1.509860 -2.343310 37 1 0 2.801944 2.525857 -2.019609 38 1 0 3.762626 1.587678 -3.170736 39 1 0 2.138902 1.030599 -2.712831 40 1 0 3.642285 -2.973546 -1.009989 41 1 0 3.814907 -2.911150 0.739386 42 1 0 2.555069 -3.891644 0.010566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4490112 0.1998728 0.1816438 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.2611393672 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8471 LenP2D= 22919. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000220 0.000039 0.000021 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003920445 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8471 LenP2D= 22919. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000012657 0.000001345 0.000003894 2 12 -0.000010553 -0.000023681 0.000000832 3 17 0.000007272 -0.000000394 -0.000000548 4 17 0.000009865 0.000005161 -0.000000628 5 6 0.000006817 0.000012739 -0.000000650 6 1 -0.000002933 -0.000000592 0.000004352 7 1 -0.000002999 -0.000003638 -0.000001317 8 1 -0.000003976 -0.000003029 0.000001444 9 6 0.000001624 -0.000001634 0.000002208 10 8 -0.000007917 -0.000001761 -0.000000430 11 8 -0.000004318 0.000012965 -0.000005298 12 6 0.000002054 -0.000000146 -0.000000104 13 1 0.000000031 0.000001562 -0.000000280 14 1 0.000001465 0.000000197 0.000000234 15 6 0.000001029 0.000001374 0.000000810 16 1 0.000001130 0.000001093 -0.000000194 17 1 0.000001316 0.000000133 0.000000292 18 1 0.000000477 0.000000290 0.000000383 19 6 -0.000003272 -0.000003724 0.000005056 20 1 -0.000000046 0.000000153 0.000001201 21 1 -0.000000007 -0.000000303 0.000001057 22 6 -0.000000114 0.000000768 -0.000000909 23 1 -0.000000530 -0.000001487 0.000000419 24 1 -0.000000084 -0.000000423 0.000000916 25 1 -0.000000563 0.000000347 -0.000000501 26 6 0.000003511 0.000000684 0.000003623 27 1 0.000000644 0.000000037 -0.000000175 28 1 -0.000000397 -0.000001574 0.000000121 29 6 0.000001585 0.000000130 -0.000000019 30 1 0.000000792 0.000000467 0.000000426 31 1 0.000001073 0.000000684 0.000001449 32 1 0.000002170 0.000000710 0.000000141 33 6 0.000009459 -0.000003780 -0.000005665 34 1 -0.000000460 0.000003322 0.000000260 35 1 -0.000000869 0.000000031 -0.000000407 36 6 0.000001428 -0.000001947 -0.000005425 37 1 0.000000338 0.000001899 -0.000000844 38 1 0.000000393 -0.000000014 -0.000002021 39 1 0.000000267 0.000000830 0.000000356 40 1 -0.000000822 0.000000394 -0.000000811 41 1 -0.000000488 -0.000000427 -0.000002732 42 1 -0.000001737 0.000001237 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023681 RMS 0.000003915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007789 RMS 0.000001883 Search for a local minimum. Step number 47 out of a maximum of 50 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -1.36D-07 DEPred=-2.03D-08 R= 6.72D+00 Trust test= 6.72D+00 RLast= 3.75D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00051 0.00187 0.00245 0.00247 Eigenvalues --- 0.00275 0.00292 0.00386 0.00426 0.00603 Eigenvalues --- 0.00791 0.01062 0.01310 0.01486 0.01634 Eigenvalues --- 0.01914 0.02707 0.03561 0.04388 0.04448 Eigenvalues --- 0.04562 0.04839 0.05085 0.05160 0.05224 Eigenvalues --- 0.05308 0.05342 0.05374 0.05403 0.05419 Eigenvalues --- 0.05461 0.05482 0.05504 0.05545 0.05613 Eigenvalues --- 0.05647 0.05666 0.05731 0.05949 0.07395 Eigenvalues --- 0.08427 0.09147 0.09662 0.09739 0.09807 Eigenvalues --- 0.10031 0.11076 0.11121 0.11183 0.11613 Eigenvalues --- 0.12267 0.12853 0.12972 0.13041 0.13224 Eigenvalues --- 0.13535 0.13948 0.14421 0.14931 0.15148 Eigenvalues --- 0.15528 0.15630 0.15812 0.15940 0.15952 Eigenvalues --- 0.15999 0.16013 0.16028 0.16037 0.16068 Eigenvalues --- 0.16093 0.16124 0.16218 0.16294 0.16481 Eigenvalues --- 0.16593 0.17110 0.19270 0.22430 0.22865 Eigenvalues --- 0.23190 0.24024 0.24854 0.26770 0.28513 Eigenvalues --- 0.28574 0.28809 0.29513 0.30565 0.35616 Eigenvalues --- 0.36898 0.37054 0.37165 0.37182 0.37210 Eigenvalues --- 0.37220 0.37225 0.37230 0.37231 0.37233 Eigenvalues --- 0.37233 0.37235 0.37239 0.37244 0.37246 Eigenvalues --- 0.37260 0.37279 0.37302 0.37309 0.37335 Eigenvalues --- 0.37365 0.37380 0.37502 0.37686 0.38160 Eigenvalues --- 0.38878 0.41464 0.42656 0.50950 0.54030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-2.47950555D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.70931 -0.73566 -0.14978 0.24899 -0.07286 Iteration 1 RMS(Cart)= 0.00054515 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76620 0.00000 -0.00005 -0.00001 -0.00006 4.76614 R2 4.73491 -0.00001 -0.00007 -0.00005 -0.00012 4.73479 R3 3.96355 0.00000 0.00002 0.00000 0.00002 3.96358 R4 3.93729 0.00000 -0.00011 0.00004 -0.00008 3.93721 R5 4.73777 0.00001 0.00016 0.00002 0.00018 4.73794 R6 4.77449 0.00000 0.00007 0.00000 0.00007 4.77457 R7 3.96451 0.00000 -0.00001 0.00000 -0.00001 3.96450 R8 3.92387 0.00001 -0.00013 0.00005 -0.00007 3.92380 R9 2.07892 0.00000 0.00001 0.00000 0.00001 2.07893 R10 2.07871 0.00000 0.00000 0.00000 0.00000 2.07871 R11 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R12 2.07878 0.00000 -0.00001 0.00000 -0.00001 2.07877 R13 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 R14 2.07593 0.00000 0.00001 0.00000 0.00001 2.07594 R15 2.74012 0.00000 0.00000 0.00000 0.00000 2.74012 R16 2.74298 0.00001 0.00005 0.00000 0.00005 2.74303 R17 2.74372 0.00000 0.00008 -0.00003 0.00005 2.74377 R18 2.73914 0.00000 -0.00002 0.00002 0.00001 2.73915 R19 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R20 2.06286 0.00000 0.00000 0.00000 -0.00001 2.06286 R21 2.87504 0.00000 0.00000 0.00000 0.00000 2.87504 R22 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R23 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R24 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R25 2.06355 0.00000 -0.00001 0.00000 0.00000 2.06354 R26 2.06982 0.00000 -0.00001 0.00000 0.00000 2.06982 R27 2.87404 0.00000 -0.00003 0.00001 -0.00001 2.87403 R28 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 R29 2.06942 0.00000 0.00001 0.00000 0.00000 2.06943 R30 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R31 2.06438 0.00000 0.00001 0.00000 0.00000 2.06438 R32 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R33 2.87581 0.00000 0.00001 -0.00001 0.00000 2.87581 R34 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 R35 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R36 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R37 2.06977 0.00000 -0.00001 0.00000 -0.00001 2.06976 R38 2.06688 0.00000 -0.00001 0.00000 -0.00001 2.06687 R39 2.87487 0.00000 -0.00001 0.00000 0.00000 2.87486 R40 2.06863 0.00000 0.00001 0.00000 0.00001 2.06864 R41 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R42 2.06612 0.00000 0.00000 0.00000 0.00000 2.06611 A1 1.51108 0.00000 0.00005 -0.00001 0.00004 1.51111 A2 2.14648 0.00000 -0.00009 -0.00003 -0.00012 2.14636 A3 1.77975 0.00000 0.00007 0.00005 0.00011 1.77986 A4 2.25359 0.00000 0.00005 0.00001 0.00006 2.25364 A5 1.72113 0.00000 -0.00001 -0.00001 -0.00002 1.72111 A6 1.95277 0.00000 -0.00003 0.00001 -0.00003 1.95274 A7 1.50886 0.00000 -0.00002 -0.00003 -0.00005 1.50882 A8 2.23187 0.00000 -0.00009 -0.00002 -0.00012 2.23175 A9 1.74232 0.00000 0.00005 -0.00003 0.00002 1.74234 A10 2.16880 0.00001 0.00008 0.00007 0.00015 2.16895 A11 1.80266 0.00000 -0.00001 0.00000 0.00000 1.80265 A12 1.92301 -0.00001 0.00000 -0.00001 -0.00001 1.92300 A13 1.58795 0.00000 -0.00003 -0.00001 -0.00004 1.58792 A14 1.58678 0.00000 -0.00001 0.00000 -0.00001 1.58678 A15 1.97833 0.00000 0.00001 0.00002 0.00003 1.97836 A16 1.97986 0.00001 -0.00007 -0.00002 -0.00009 1.97978 A17 1.95227 0.00000 0.00010 -0.00001 0.00009 1.95236 A18 1.85591 0.00000 -0.00002 0.00000 -0.00002 1.85589 A19 1.84230 0.00000 -0.00002 0.00000 -0.00002 1.84228 A20 1.84406 0.00000 0.00000 0.00000 0.00000 1.84405 A21 1.97921 0.00000 0.00010 0.00001 0.00010 1.97932 A22 1.96952 0.00000 0.00000 0.00001 0.00001 1.96953 A23 1.95938 0.00000 -0.00009 -0.00002 -0.00010 1.95928 A24 1.85326 0.00000 0.00001 0.00000 0.00001 1.85327 A25 1.84292 0.00000 -0.00001 -0.00001 -0.00001 1.84291 A26 1.84894 0.00000 -0.00002 0.00001 -0.00001 1.84893 A27 2.21455 0.00000 0.00005 0.00002 0.00007 2.21462 A28 2.04303 0.00000 -0.00005 -0.00002 -0.00007 2.04296 A29 2.01647 0.00000 0.00000 0.00000 0.00001 2.01648 A30 2.07266 0.00000 0.00001 0.00002 0.00003 2.07269 A31 2.19320 0.00000 0.00001 -0.00001 -0.00001 2.19319 A32 2.01660 0.00000 -0.00002 -0.00001 -0.00003 2.01657 A33 1.88990 0.00000 0.00000 0.00001 0.00001 1.88992 A34 1.83949 0.00000 -0.00001 -0.00001 -0.00002 1.83947 A35 1.95315 0.00000 0.00000 0.00001 0.00001 1.95316 A36 1.89285 0.00000 0.00000 -0.00001 0.00000 1.89284 A37 1.95013 0.00000 0.00001 0.00000 0.00001 1.95014 A38 1.93390 0.00000 -0.00001 -0.00001 -0.00002 1.93388 A39 1.95391 0.00000 0.00000 0.00000 0.00000 1.95392 A40 1.91187 0.00000 0.00001 0.00000 0.00001 1.91188 A41 1.93186 0.00000 -0.00001 0.00000 -0.00001 1.93185 A42 1.88300 0.00000 0.00000 0.00000 -0.00001 1.88300 A43 1.89433 0.00000 0.00000 0.00000 0.00001 1.89433 A44 1.88703 0.00000 0.00000 0.00000 0.00000 1.88702 A45 1.83836 0.00000 0.00000 0.00000 -0.00001 1.83835 A46 1.89107 0.00000 -0.00004 0.00001 -0.00003 1.89104 A47 1.95356 0.00000 -0.00002 -0.00001 -0.00003 1.95353 A48 1.88994 0.00000 0.00002 -0.00001 0.00001 1.88995 A49 1.93315 0.00000 0.00003 -0.00001 0.00002 1.93317 A50 1.95303 0.00000 0.00001 0.00001 0.00003 1.95305 A51 1.92882 0.00000 0.00001 -0.00002 0.00000 1.92881 A52 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A53 1.95532 0.00000 -0.00001 0.00001 0.00000 1.95531 A54 1.88933 0.00000 0.00000 0.00001 0.00000 1.88933 A55 1.89566 0.00000 0.00001 0.00000 0.00001 1.89567 A56 1.88155 0.00000 0.00000 0.00000 0.00000 1.88155 A57 1.83593 0.00000 0.00002 0.00000 0.00001 1.83594 A58 1.89374 0.00000 0.00000 0.00000 0.00000 1.89374 A59 1.95044 0.00000 -0.00001 -0.00001 -0.00002 1.95043 A60 1.88011 0.00000 -0.00001 0.00001 0.00000 1.88011 A61 1.94728 0.00000 0.00000 0.00000 0.00000 1.94728 A62 1.95115 0.00000 0.00001 0.00000 0.00000 1.95115 A63 1.95329 0.00000 0.00000 0.00000 -0.00001 1.95328 A64 1.92709 0.00000 -0.00001 0.00001 -0.00001 1.92709 A65 1.91262 0.00000 0.00001 -0.00001 0.00000 1.91262 A66 1.89289 0.00000 0.00000 0.00000 0.00000 1.89288 A67 1.87807 0.00000 0.00000 0.00001 0.00001 1.87808 A68 1.89848 0.00000 0.00001 0.00000 0.00000 1.89848 A69 1.89459 0.00000 -0.00001 0.00000 -0.00001 1.89458 A70 1.83963 0.00000 -0.00002 0.00001 -0.00001 1.83962 A71 1.94932 0.00000 -0.00001 0.00000 0.00000 1.94931 A72 1.87662 0.00000 0.00004 0.00000 0.00004 1.87666 A73 1.95524 0.00000 0.00000 -0.00002 -0.00002 1.95522 A74 1.94319 0.00000 0.00000 0.00000 0.00001 1.94320 A75 1.94934 0.00000 0.00001 0.00001 0.00001 1.94935 A76 1.91265 0.00000 0.00000 0.00000 0.00000 1.91265 A77 1.93047 0.00000 0.00002 0.00000 0.00002 1.93050 A78 1.88045 0.00000 -0.00001 0.00000 -0.00001 1.88044 A79 1.89489 0.00000 -0.00002 0.00000 -0.00003 1.89486 A80 1.89456 0.00000 0.00000 0.00000 0.00000 1.89456 D1 -0.29677 0.00000 -0.00001 -0.00008 -0.00009 -0.29686 D2 2.07028 0.00000 0.00004 -0.00010 -0.00005 2.07023 D3 -2.00873 0.00000 0.00000 -0.00007 -0.00007 -2.00880 D4 0.29441 0.00000 0.00001 0.00008 0.00009 0.29451 D5 -1.98970 0.00000 0.00006 0.00013 0.00019 -1.98951 D6 2.06771 0.00000 0.00009 0.00013 0.00021 2.06792 D7 1.05624 0.00000 -0.00012 0.00058 0.00045 1.05670 D8 -3.11879 0.00000 -0.00004 0.00059 0.00055 -3.11824 D9 -1.03081 0.00000 -0.00012 0.00059 0.00047 -1.03034 D10 3.07833 0.00000 -0.00009 0.00053 0.00044 3.07876 D11 -1.09670 0.00000 -0.00001 0.00054 0.00053 -1.09617 D12 0.99127 0.00000 -0.00009 0.00055 0.00045 0.99172 D13 -1.06986 0.00000 -0.00011 0.00053 0.00042 -1.06944 D14 1.03829 0.00000 -0.00002 0.00054 0.00052 1.03881 D15 3.12627 0.00000 -0.00011 0.00055 0.00044 3.12670 D16 1.86942 0.00000 -0.00031 -0.00009 -0.00039 1.86903 D17 -1.42429 0.00000 -0.00028 -0.00006 -0.00034 -1.42463 D18 0.32821 0.00000 -0.00037 -0.00008 -0.00044 0.32777 D19 -2.96550 0.00000 -0.00034 -0.00006 -0.00039 -2.96589 D20 -2.08849 0.00000 -0.00039 -0.00009 -0.00048 -2.08897 D21 0.90099 0.00000 -0.00036 -0.00006 -0.00043 0.90056 D22 0.29428 0.00000 0.00000 0.00008 0.00008 0.29435 D23 -2.00588 0.00000 -0.00003 0.00001 -0.00002 -2.00590 D24 2.08988 0.00000 -0.00001 0.00007 0.00007 2.08994 D25 -0.29627 0.00000 0.00000 -0.00008 -0.00008 -0.29636 D26 2.05282 0.00000 -0.00010 -0.00009 -0.00019 2.05263 D27 -2.02885 0.00000 -0.00005 -0.00004 -0.00009 -2.02894 D28 3.01602 0.00000 0.00055 0.00033 0.00088 3.01690 D29 -1.14828 0.00000 0.00048 0.00033 0.00081 -1.14746 D30 0.93555 0.00000 0.00051 0.00031 0.00082 0.93636 D31 0.99520 0.00000 0.00059 0.00031 0.00091 0.99611 D32 3.11409 0.00000 0.00053 0.00032 0.00084 3.11493 D33 -1.08527 0.00000 0.00055 0.00030 0.00084 -1.08443 D34 -1.15389 0.00000 0.00054 0.00025 0.00079 -1.15310 D35 0.96500 0.00000 0.00047 0.00025 0.00072 0.96573 D36 3.04883 0.00000 0.00049 0.00023 0.00073 3.04955 D37 2.46561 0.00000 0.00007 0.00008 0.00015 2.46576 D38 -0.63298 0.00000 0.00021 0.00011 0.00032 -0.63267 D39 -2.27043 0.00000 0.00006 0.00004 0.00011 -2.27032 D40 0.91417 0.00000 0.00020 0.00007 0.00027 0.91444 D41 0.08010 0.00001 0.00015 0.00013 0.00029 0.08039 D42 -3.01849 0.00000 0.00029 0.00016 0.00045 -3.01804 D43 -2.62989 0.00000 0.00017 0.00008 0.00025 -2.62964 D44 -0.60714 0.00000 0.00017 0.00007 0.00024 -0.60690 D45 1.49629 0.00000 0.00015 0.00005 0.00021 1.49650 D46 0.66183 0.00000 0.00014 0.00006 0.00020 0.66203 D47 2.68458 0.00000 0.00015 0.00005 0.00020 2.68477 D48 -1.49518 0.00000 0.00013 0.00003 0.00017 -1.49502 D49 -2.36105 0.00000 -0.00017 -0.00005 -0.00022 -2.36127 D50 -0.35474 0.00000 -0.00014 -0.00005 -0.00019 -0.35492 D51 1.75791 0.00000 -0.00015 -0.00003 -0.00019 1.75772 D52 0.64582 0.00000 -0.00014 -0.00003 -0.00017 0.64564 D53 2.65212 0.00000 -0.00011 -0.00002 -0.00013 2.65199 D54 -1.51841 0.00000 -0.00012 -0.00001 -0.00014 -1.51855 D55 0.46990 0.00000 0.00027 0.00004 0.00032 0.47022 D56 2.48928 0.00000 0.00027 0.00004 0.00032 2.48959 D57 -1.63213 0.00000 0.00025 0.00006 0.00031 -1.63182 D58 -2.71042 0.00000 0.00015 0.00002 0.00017 -2.71025 D59 -0.69104 0.00000 0.00015 0.00002 0.00017 -0.69087 D60 1.47074 0.00000 0.00013 0.00004 0.00016 1.47090 D61 0.41980 0.00000 -0.00006 -0.00002 -0.00009 0.41972 D62 2.42789 0.00000 -0.00007 -0.00001 -0.00008 2.42782 D63 -1.69610 0.00000 -0.00007 -0.00001 -0.00008 -1.69618 D64 -2.68001 0.00000 0.00007 0.00001 0.00008 -2.67993 D65 -0.67192 0.00000 0.00006 0.00002 0.00008 -0.67183 D66 1.48727 0.00000 0.00007 0.00001 0.00008 1.48735 D67 1.05397 0.00000 -0.00003 0.00008 0.00004 1.05401 D68 -3.14120 0.00000 -0.00003 0.00007 0.00004 -3.14116 D69 -1.06202 0.00000 -0.00003 0.00008 0.00004 -1.06198 D70 -1.06875 0.00000 -0.00004 0.00004 0.00000 -1.06875 D71 1.01926 0.00000 -0.00004 0.00004 0.00001 1.01927 D72 3.09845 0.00000 -0.00004 0.00005 0.00000 3.09845 D73 3.10151 0.00000 -0.00005 0.00006 0.00001 3.10152 D74 -1.09366 0.00000 -0.00004 0.00006 0.00001 -1.09365 D75 0.98552 0.00000 -0.00005 0.00006 0.00001 0.98553 D76 1.05440 0.00000 0.00006 -0.00007 -0.00001 1.05439 D77 3.13427 0.00000 0.00007 -0.00007 0.00000 3.13427 D78 -1.06212 0.00000 0.00005 -0.00006 -0.00001 -1.06213 D79 -0.99150 0.00000 0.00006 -0.00006 0.00000 -0.99149 D80 1.08838 0.00000 0.00006 -0.00006 0.00001 1.08838 D81 -3.10801 0.00000 0.00005 -0.00004 0.00000 -3.10801 D82 -3.10218 0.00000 0.00001 -0.00005 -0.00004 -3.10222 D83 -1.02230 0.00000 0.00001 -0.00005 -0.00004 -1.02234 D84 1.06449 0.00000 -0.00001 -0.00004 -0.00004 1.06445 D85 -1.09775 0.00000 0.00004 0.00000 0.00004 -1.09772 D86 1.01265 0.00000 0.00003 0.00000 0.00002 1.01268 D87 3.10349 0.00000 0.00003 -0.00001 0.00003 3.10352 D88 3.13538 0.00000 0.00003 0.00000 0.00003 3.13542 D89 -1.03739 0.00000 0.00002 0.00000 0.00002 -1.03737 D90 1.05345 0.00000 0.00002 0.00000 0.00002 1.05347 D91 1.02871 0.00000 0.00004 -0.00001 0.00003 1.02875 D92 3.13912 0.00000 0.00003 -0.00001 0.00002 3.13914 D93 -1.05322 0.00000 0.00004 -0.00001 0.00002 -1.05320 D94 1.09498 0.00000 0.00011 -0.00002 0.00009 1.09507 D95 -3.10576 0.00000 0.00011 -0.00002 0.00009 -3.10568 D96 -1.01763 0.00000 0.00012 -0.00003 0.00010 -1.01754 D97 -1.03473 0.00000 0.00013 -0.00001 0.00012 -1.03461 D98 1.04771 0.00000 0.00013 -0.00001 0.00012 1.04783 D99 3.13584 0.00000 0.00014 -0.00002 0.00013 3.13597 D100 -3.13691 0.00000 0.00009 -0.00001 0.00008 -3.13683 D101 -1.05447 0.00000 0.00008 -0.00001 0.00007 -1.05440 D102 1.03366 0.00000 0.00010 -0.00001 0.00008 1.03375 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002136 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-1.052823D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.238264 -2.402883 0.220756 2 12 0 -2.959559 -0.128207 -0.312309 3 17 0 -0.458553 0.042076 -0.357872 4 17 0 -2.632368 -2.291547 0.951246 5 6 0 -4.296345 0.115801 -1.910668 6 1 0 -5.336100 -0.133123 -1.651418 7 1 0 -4.314453 1.139253 -2.313445 8 1 0 -4.041179 -0.532594 -2.760008 9 6 0 0.697757 -3.794357 -1.038963 10 8 0 0.664388 -2.323612 2.096877 11 8 0 -3.380850 1.242441 1.189428 12 6 0 0.041485 -2.607427 3.375144 13 1 0 0.543812 -2.008495 4.142828 14 1 0 -0.987457 -2.255331 3.280622 15 6 0 0.076324 -4.091913 3.706449 16 1 0 1.100015 -4.473841 3.765873 17 1 0 -0.403039 -4.262168 4.676247 18 1 0 -0.466719 -4.668739 2.952773 19 6 0 -4.542433 2.101545 1.045241 20 1 0 -5.236872 1.544397 0.412976 21 1 0 -5.001841 2.228631 2.031384 22 6 0 -4.186268 3.436256 0.409053 23 1 0 -3.766789 3.285062 -0.589142 24 1 0 -5.089349 4.048095 0.312485 25 1 0 -3.464404 3.997716 1.009884 26 6 0 -2.580981 1.467063 2.377196 27 1 0 -1.574635 1.135224 2.111604 28 1 0 -2.537178 2.544850 2.568129 29 6 0 -3.124099 0.702581 3.575738 30 1 0 -4.129923 1.034971 3.850592 31 1 0 -3.160443 -0.368569 3.360207 32 1 0 -2.472969 0.866154 4.441381 33 6 0 2.103584 -2.137517 2.129728 34 1 0 2.528407 -2.833906 2.860606 35 1 0 2.458399 -2.441104 1.140683 36 6 0 2.477055 -0.694243 2.432829 37 1 0 2.128750 -0.385761 3.423707 38 1 0 3.566529 -0.585065 2.413140 39 1 0 2.046434 -0.020548 1.687111 40 1 0 1.754394 -3.562042 -1.238045 41 1 0 0.679695 -4.816718 -0.634039 42 1 0 0.217244 -3.852006 -2.025152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586608 0.000000 3 Cl 2.522134 2.507210 0.000000 4 Cl 2.505543 2.526591 3.447471 0.000000 5 C 5.230177 2.097924 4.140683 4.093249 0.000000 6 H 5.885981 2.727853 5.049200 4.329298 1.100120 7 H 5.965250 2.728871 4.460496 5.025734 1.100005 8 H 5.181225 2.706411 4.351518 4.341897 1.098592 9 C 2.097434 5.229211 4.064376 4.160421 6.402363 10 O 2.083482 4.874113 3.589327 3.490287 6.827885 11 O 4.909435 2.076386 3.517788 3.620224 3.423163 12 C 3.173368 5.361913 4.604923 3.622783 7.360200 13 H 4.018686 5.971377 5.046373 4.511589 8.036452 14 H 3.153703 4.617683 4.335488 2.851848 6.597006 15 C 3.886109 6.409210 5.821912 4.262567 8.269044 16 H 4.318300 7.210842 6.310936 5.158994 9.077920 17 H 4.830683 6.964993 6.623591 4.767483 8.815435 18 H 3.556714 6.123026 5.757796 3.787769 7.823740 19 C 6.284546 3.052905 4.784163 4.791288 3.569473 20 H 6.372131 2.917156 5.067890 4.667723 2.885273 21 H 6.886288 3.901090 5.579519 5.216619 4.527864 22 C 7.051080 3.838044 5.099460 5.959556 4.051993 23 H 6.742339 3.518332 4.638412 5.895614 3.474345 24 H 8.071961 4.729469 6.159695 6.829043 4.586306 25 H 7.210989 4.361916 5.152959 6.344332 4.928592 26 C 5.011491 3.149865 3.743779 4.020339 4.811877 27 H 4.228403 3.064251 2.922144 3.769349 4.962419 28 H 5.939295 3.952286 4.375619 5.100403 5.390229 29 C 5.406279 3.979220 4.797363 4.011803 5.640843 30 H 6.335579 4.478000 5.672386 4.659893 5.836496 31 H 4.746969 3.685852 4.614428 3.127267 5.413594 32 H 5.787416 4.880891 5.269706 4.709302 6.651034 33 C 3.032960 5.969614 4.183697 4.882805 7.896918 34 H 3.848254 6.892458 5.248981 5.529323 8.834198 35 H 2.849512 6.067532 4.113448 5.096485 7.840604 36 C 3.896880 6.116613 4.116791 5.554518 8.087093 37 H 4.464351 6.317835 4.601904 5.693271 8.365941 38 H 4.752626 7.087074 4.926774 6.593598 9.000628 39 H 3.611864 5.391590 3.234322 5.252630 7.293384 40 H 2.728083 5.905045 4.319896 5.064665 7.112692 41 H 2.720280 5.943888 4.997975 4.456386 7.121832 42 H 2.711374 5.185807 4.289569 4.406163 6.010747 6 7 8 9 10 6 H 0.000000 7 H 1.760960 0.000000 8 H 1.750820 1.751904 0.000000 9 C 7.084290 7.147521 6.004882 0.000000 10 O 7.406336 7.498748 6.995673 3.463769 0.000000 11 O 3.712894 3.626622 4.380049 6.853473 5.468468 12 C 7.765754 8.085286 7.655924 4.617774 1.450010 13 H 8.465439 8.671477 8.417219 5.483062 2.073585 14 H 6.909376 7.340687 6.984429 4.885423 2.033348 15 C 8.583303 9.104018 8.452080 4.795169 2.462403 16 H 9.466385 9.888447 9.195240 4.869288 2.756593 17 H 9.023494 9.660761 9.079850 5.839026 3.398610 18 H 8.092049 8.733320 7.906980 4.249060 2.740727 19 C 3.591046 3.501250 4.655090 8.158748 6.913678 20 H 2.661887 2.906609 3.976356 8.113585 7.254095 21 H 4.387783 4.531754 5.612903 8.842445 7.268656 22 C 4.278799 3.564359 5.080923 8.844898 7.717104 23 H 3.908343 2.806716 4.400278 8.381687 7.635919 24 H 4.626054 3.994664 5.614409 9.839770 8.768592 25 H 5.258289 4.465189 5.921864 9.068504 7.628084 26 C 5.136244 5.011437 5.702778 7.078334 4.998021 27 H 5.469703 5.204583 5.709472 6.276194 4.120314 28 H 5.728008 5.381838 6.334172 7.978814 5.845855 29 C 5.737116 6.024126 6.519844 7.491629 5.069271 30 H 5.752514 6.167681 6.794496 8.398611 6.110730 31 H 5.468573 5.982942 6.185437 6.780445 4.477447 32 H 6.805752 7.006663 7.501719 7.861809 5.051169 33 C 8.582747 8.465825 8.015198 3.842144 1.451549 34 H 9.460606 9.454180 8.946888 4.413658 2.078040 35 H 8.595162 8.403658 7.816797 3.111593 2.036316 36 C 8.834099 8.486071 8.335410 4.982966 2.460379 37 H 9.030210 8.761018 8.736585 5.794971 2.767688 38 H 9.797024 9.350067 9.200078 5.517827 3.397791 39 H 8.103102 7.603320 7.556328 4.846859 2.716995 40 H 7.886917 7.751745 6.714357 1.100039 3.720689 41 H 7.691613 7.952075 6.720127 1.099778 3.697799 42 H 6.693983 6.747745 5.449099 1.098538 4.418943 11 12 13 14 15 11 O 0.000000 12 C 5.595643 0.000000 13 H 5.890172 1.095623 0.000000 14 H 4.726080 1.091617 1.774573 0.000000 15 C 6.836869 1.521406 2.179359 2.164716 0.000000 16 H 7.706627 2.180975 2.555267 3.084606 1.094231 17 H 7.164216 2.151427 2.502020 2.513307 1.095118 18 H 6.822286 2.164642 3.084526 2.490621 1.093458 19 C 1.451939 6.972459 7.235839 6.051211 8.171529 20 H 2.034422 7.339833 7.742812 6.381133 8.416948 21 H 2.075831 7.115356 7.291481 6.146689 8.279063 22 C 2.463841 7.949698 8.121579 7.132494 9.258286 23 H 2.735793 8.058533 8.306297 7.307237 9.361698 24 H 3.399956 8.944346 9.115170 8.085081 10.220710 25 H 2.762383 7.843063 7.871194 7.098740 9.233110 26 C 1.449496 4.947191 4.996128 4.148701 6.303206 27 H 2.030841 4.267999 4.300774 3.634177 5.708955 28 H 2.075781 5.817795 5.718839 5.094214 7.223074 29 C 2.460049 4.584465 4.596204 3.660817 5.766019 30 H 2.772354 5.558216 5.584969 4.585417 6.633117 31 H 2.712233 3.907052 4.125937 2.878902 4.945689 32 H 3.397210 4.418722 4.177763 3.646611 5.623295 33 C 6.510552 2.454410 2.549923 3.300450 3.227305 34 H 7.370805 2.549671 2.502802 3.587821 2.882836 35 H 6.904180 3.295748 3.586875 4.060513 3.870737 36 C 6.293794 3.237319 2.896340 3.893403 4.350837 37 H 6.164311 3.048743 2.379586 3.636827 4.245934 38 H 7.287203 4.176282 3.762285 4.927585 5.113918 39 H 5.594483 3.682557 3.498622 4.091213 4.953289 40 H 7.439517 5.012670 5.729993 5.444592 5.248304 41 H 7.518408 4.621886 5.542837 4.966353 4.441760 42 H 7.016638 5.544644 6.445864 5.670266 5.738350 16 17 18 19 20 16 H 0.000000 17 H 1.769959 0.000000 18 H 1.775886 1.771924 0.000000 19 C 9.081562 8.415203 8.129383 0.000000 20 H 9.360408 8.675115 8.234561 1.091979 0.000000 21 H 9.228447 8.383004 8.306022 1.095301 1.772755 22 C 10.088739 9.580580 9.273430 1.520869 2.164005 23 H 10.141623 9.797950 9.311207 2.161838 2.489036 24 H 11.084111 10.491159 10.213865 2.150606 2.510053 25 H 10.009829 9.541481 9.373813 2.181482 3.084918 26 C 7.125482 6.546233 6.515325 2.454377 3.304224 27 H 6.430550 6.089489 5.968336 3.298293 4.057677 28 H 7.995360 7.438697 7.514693 2.556708 3.596379 29 C 6.683909 5.767498 6.025018 3.220588 3.895577 30 H 7.596475 6.529246 6.837942 3.029479 3.647198 31 H 5.930373 4.949278 5.090542 3.656560 4.081319 32 H 6.460500 5.535292 6.072564 4.164450 4.932263 33 C 3.023662 4.157170 3.700128 7.957091 8.389638 34 H 2.355674 3.732273 3.513671 8.811981 9.244458 35 H 3.587318 4.899420 4.099066 8.346042 8.696607 36 C 4.237760 5.104699 4.973205 7.682125 8.282269 37 H 4.229393 4.796389 5.030123 7.506563 8.187943 38 H 4.799599 5.865169 5.764953 8.651259 9.275513 39 H 5.004876 5.738135 5.433555 6.951867 7.557713 40 H 5.128234 6.334314 4.870429 8.771525 8.813592 41 H 4.433223 5.447841 3.768473 8.829098 8.750188 42 H 5.890835 6.742532 5.090639 8.217458 8.050654 21 22 23 24 25 21 H 0.000000 22 C 2.180706 0.000000 23 H 3.083595 1.093259 0.000000 24 H 2.504540 1.095093 1.773222 0.000000 25 H 2.556724 1.094222 1.776570 1.768997 0.000000 26 C 2.561276 3.213760 3.675653 4.149298 3.009017 27 H 3.598293 3.874798 4.089178 4.906615 3.602620 28 H 2.542175 2.859320 3.468173 3.723071 2.323509 29 C 2.870500 4.316141 4.942518 5.069861 4.190146 30 H 2.344053 4.196849 4.990593 4.745274 4.158172 31 H 3.449922 4.923243 5.414243 5.702299 4.967983 32 H 3.749616 5.079418 5.729856 5.832494 4.750242 33 C 8.340262 8.578456 8.441439 9.659320 8.360480 34 H 9.111615 9.508518 9.432499 10.577574 9.274159 35 H 8.846183 8.901137 8.633321 9.988199 8.749577 36 C 8.039791 8.096701 7.997047 9.178023 7.703258 37 H 7.721330 7.973419 8.020928 9.024397 7.504984 38 H 9.026604 8.960650 8.818681 10.040078 8.509114 39 H 7.406451 7.240822 7.064131 8.328437 6.853789 40 H 9.479861 9.326337 8.819715 10.351577 9.457218 41 H 9.435108 9.637282 9.241865 10.618978 9.877767 42 H 8.981564 8.856356 8.298939 9.799800 9.186083 26 27 28 29 30 26 C 0.000000 27 H 1.092423 0.000000 28 H 1.095444 1.766904 0.000000 29 C 1.521812 2.175248 2.180299 0.000000 30 H 2.181014 3.092511 2.541905 1.094399 0.000000 31 H 2.161396 2.516980 3.082832 1.093223 1.774907 32 H 2.152584 2.511426 2.516191 1.095475 1.767209 33 C 5.916028 4.923460 6.607074 6.122562 7.202962 34 H 6.696109 5.757600 7.394371 6.705892 7.764126 35 H 6.496005 5.477059 7.200911 6.853943 7.926707 36 C 5.500733 4.457166 5.970977 5.884750 6.975126 37 H 5.168144 4.213083 5.575965 5.366566 6.432084 38 H 6.481080 5.429722 6.861168 6.911886 7.995383 39 H 4.909397 3.824676 5.326064 5.551958 6.628888 40 H 7.560247 6.660848 8.378465 8.072125 9.036146 41 H 7.693208 6.931535 8.648401 7.915411 8.802648 42 H 7.450049 6.722801 8.342952 7.954798 8.792314 31 32 33 34 35 31 H 0.000000 32 H 1.779354 0.000000 33 C 5.687990 5.942273 0.000000 34 H 6.220169 6.418961 1.095270 0.000000 35 H 6.386945 6.793448 1.093740 1.765596 0.000000 36 C 5.722541 5.565236 1.521312 2.182611 2.172904 37 H 5.289602 4.876348 2.177995 2.543664 3.089546 38 H 6.796761 6.534166 2.151891 2.516984 2.508381 39 H 5.480141 5.366306 2.163500 3.086158 2.515430 40 H 7.449685 8.350772 3.673295 4.234172 2.722219 41 H 7.105399 8.245860 4.104142 4.422875 3.457885 42 H 7.248807 8.444782 4.874503 5.499876 4.127462 36 37 38 39 40 36 C 0.000000 37 H 1.094676 0.000000 38 H 1.095108 1.768665 0.000000 39 H 1.093341 1.776491 1.776650 0.000000 40 H 4.714003 5.653391 5.047512 4.602609 0.000000 41 H 5.443435 6.180489 5.960369 5.500815 1.758980 42 H 5.912006 6.734893 6.448958 5.639762 1.751128 41 42 41 H 0.000000 42 H 1.754914 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.742754 -1.304638 0.014614 2 12 0 -1.834229 -1.136758 0.216502 3 17 0 -0.143790 -0.988201 -1.629155 4 17 0 0.088136 -0.708320 1.799100 5 6 0 -3.297425 -2.611848 0.507106 6 1 0 -3.832909 -2.512547 1.462962 7 1 0 -4.067047 -2.625390 -0.278712 8 1 0 -2.864461 -3.621490 0.515479 9 6 0 3.071126 -2.925579 -0.070297 10 8 0 2.737249 0.521813 -0.111679 11 8 0 -2.725382 0.729573 0.032010 12 6 0 2.739931 1.581645 0.877906 13 1 0 2.871119 2.537072 0.357965 14 1 0 1.743489 1.564680 1.323374 15 6 0 3.809525 1.365666 1.938094 16 1 0 4.814411 1.339006 1.505849 17 1 0 3.777048 2.185389 2.663549 18 1 0 3.637253 0.429036 2.475399 19 6 0 -4.161314 0.839326 0.216884 20 1 0 -4.430778 0.015098 0.880554 21 1 0 -4.371210 1.780911 0.735580 22 6 0 -4.913085 0.737975 -1.101301 23 1 0 -4.718804 -0.225505 -1.580026 24 1 0 -5.989379 0.817890 -0.915735 25 1 0 -4.633165 1.535825 -1.795852 26 6 0 -2.044878 1.959754 -0.320985 27 1 0 -1.153476 1.646601 -0.869371 28 1 0 -2.681081 2.522903 -1.012437 29 6 0 -1.685378 2.778686 0.910284 30 1 0 -2.574824 3.100708 1.460645 31 1 0 -1.053278 2.195323 1.585024 32 1 0 -1.139943 3.678755 0.606241 33 6 0 3.664500 0.693715 -1.215150 34 1 0 4.582613 1.150863 -0.830830 35 1 0 3.913945 -0.318704 -1.545381 36 6 0 3.050542 1.508539 -2.343648 37 1 0 2.802983 2.524747 -2.020614 38 1 0 3.763967 1.585826 -3.170880 39 1 0 2.140031 1.029179 -2.713211 40 1 0 3.642340 -2.973733 -1.009169 41 1 0 3.814277 -2.911536 0.740283 42 1 0 2.554493 -3.891648 0.010866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4490396 0.1998601 0.1816344 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.2522695102 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8471 LenP2D= 22920. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 0.000025 0.000012 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003920531 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8471 LenP2D= 22920. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000005339 -0.000001236 -0.000000393 2 12 -0.000001447 -0.000025966 -0.000001297 3 17 -0.000000653 0.000001414 0.000000061 4 17 0.000003571 0.000007639 -0.000003062 5 6 0.000001136 0.000012281 -0.000000785 6 1 -0.000001703 -0.000000713 0.000004217 7 1 -0.000003098 -0.000004119 -0.000001328 8 1 -0.000001410 -0.000003586 0.000002701 9 6 -0.000005475 -0.000003354 0.000000178 10 8 0.000005118 -0.000001903 0.000004799 11 8 -0.000010029 0.000022161 -0.000001886 12 6 0.000000231 0.000000926 -0.000001842 13 1 0.000001707 0.000000934 -0.000000915 14 1 0.000000337 0.000000902 0.000000853 15 6 0.000002206 0.000001290 -0.000000104 16 1 0.000001248 0.000000136 -0.000000199 17 1 0.000001430 0.000001206 0.000000188 18 1 0.000000583 0.000000211 0.000000468 19 6 0.000008088 -0.000013499 0.000005563 20 1 -0.000002155 0.000001675 0.000000260 21 1 -0.000001239 0.000000620 0.000000312 22 6 -0.000002456 0.000004332 -0.000000433 23 1 -0.000000581 -0.000002236 0.000000478 24 1 0.000000186 -0.000000482 0.000000608 25 1 -0.000000141 -0.000000078 -0.000000344 26 6 0.000005418 -0.000002809 0.000004159 27 1 -0.000000572 0.000000384 -0.000000922 28 1 -0.000001138 -0.000000425 -0.000000046 29 6 0.000001617 0.000000987 -0.000000241 30 1 0.000000876 0.000000336 0.000001031 31 1 0.000001174 0.000000279 0.000001745 32 1 0.000001942 0.000000587 0.000000182 33 6 -0.000002395 -0.000000316 -0.000003026 34 1 0.000001191 0.000000473 -0.000000599 35 1 -0.000000022 -0.000000757 -0.000000863 36 6 0.000000175 0.000000555 -0.000000818 37 1 0.000000647 0.000000008 -0.000001888 38 1 0.000000617 -0.000000209 -0.000002441 39 1 -0.000000022 0.000000337 -0.000002287 40 1 0.000000188 0.000002184 0.000000406 41 1 0.000000372 -0.000000261 -0.000002297 42 1 -0.000000181 0.000000087 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025966 RMS 0.000004145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009889 RMS 0.000001764 Search for a local minimum. Step number 48 out of a maximum of 50 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -8.61D-08 DEPred=-1.05D-08 R= 8.18D+00 Trust test= 8.18D+00 RLast= 3.31D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00047 0.00173 0.00244 0.00247 Eigenvalues --- 0.00275 0.00292 0.00384 0.00406 0.00468 Eigenvalues --- 0.00804 0.00938 0.01281 0.01491 0.01629 Eigenvalues --- 0.01934 0.02606 0.03309 0.04397 0.04445 Eigenvalues --- 0.04553 0.04746 0.04943 0.05159 0.05267 Eigenvalues --- 0.05318 0.05342 0.05376 0.05401 0.05418 Eigenvalues --- 0.05448 0.05482 0.05527 0.05571 0.05618 Eigenvalues --- 0.05648 0.05666 0.05751 0.05953 0.07348 Eigenvalues --- 0.08739 0.09150 0.09649 0.09734 0.09816 Eigenvalues --- 0.10150 0.11075 0.11113 0.11199 0.11733 Eigenvalues --- 0.12232 0.12594 0.13021 0.13088 0.13133 Eigenvalues --- 0.13284 0.14144 0.14424 0.14932 0.15059 Eigenvalues --- 0.15491 0.15705 0.15757 0.15950 0.15964 Eigenvalues --- 0.15999 0.16015 0.16033 0.16038 0.16080 Eigenvalues --- 0.16095 0.16143 0.16290 0.16331 0.16540 Eigenvalues --- 0.16714 0.17114 0.19101 0.22399 0.22868 Eigenvalues --- 0.23177 0.24037 0.24818 0.26748 0.28515 Eigenvalues --- 0.28570 0.28832 0.29606 0.30588 0.35609 Eigenvalues --- 0.36903 0.37059 0.37135 0.37181 0.37212 Eigenvalues --- 0.37223 0.37227 0.37231 0.37231 0.37233 Eigenvalues --- 0.37234 0.37236 0.37238 0.37243 0.37250 Eigenvalues --- 0.37274 0.37284 0.37301 0.37318 0.37348 Eigenvalues --- 0.37378 0.37381 0.37527 0.37669 0.38339 Eigenvalues --- 0.38822 0.41516 0.43278 0.51591 0.53493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.89504744D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.30180 -1.58187 0.05639 0.32111 -0.09743 Iteration 1 RMS(Cart)= 0.00063260 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76614 0.00000 -0.00004 0.00001 -0.00004 4.76610 R2 4.73479 0.00000 -0.00012 -0.00001 -0.00013 4.73466 R3 3.96358 0.00000 0.00002 0.00000 0.00001 3.96359 R4 3.93721 0.00000 -0.00004 0.00004 0.00000 3.93720 R5 4.73794 0.00000 0.00012 0.00002 0.00014 4.73808 R6 4.77457 -0.00001 -0.00001 -0.00003 -0.00004 4.77453 R7 3.96450 0.00000 -0.00001 0.00000 -0.00001 3.96450 R8 3.92380 0.00001 0.00006 0.00002 0.00008 3.92388 R9 2.07893 0.00000 0.00001 0.00000 0.00001 2.07894 R10 2.07871 0.00000 -0.00001 0.00000 -0.00001 2.07870 R11 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R12 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 R13 2.07828 0.00000 0.00000 0.00000 -0.00001 2.07827 R14 2.07594 0.00000 0.00001 0.00000 0.00000 2.07594 R15 2.74012 0.00000 0.00000 -0.00001 -0.00001 2.74011 R16 2.74303 0.00000 0.00005 -0.00002 0.00003 2.74306 R17 2.74377 -0.00001 0.00001 -0.00001 0.00000 2.74376 R18 2.73915 0.00000 0.00002 0.00000 0.00002 2.73917 R19 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R20 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R21 2.87504 0.00000 0.00000 0.00000 0.00000 2.87504 R22 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R23 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R24 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R25 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R26 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 R27 2.87403 0.00000 0.00000 0.00000 0.00000 2.87403 R28 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 R29 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R30 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R31 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R32 2.07009 0.00000 -0.00001 0.00000 -0.00001 2.07008 R33 2.87581 0.00000 -0.00001 0.00000 0.00000 2.87581 R34 2.06811 0.00000 0.00000 0.00000 0.00000 2.06812 R35 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R36 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R37 2.06976 0.00000 -0.00001 0.00000 -0.00001 2.06975 R38 2.06687 0.00000 -0.00001 0.00000 -0.00001 2.06686 R39 2.87486 0.00000 0.00000 0.00000 0.00000 2.87486 R40 2.06864 0.00000 0.00001 0.00000 0.00000 2.06864 R41 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R42 2.06611 0.00000 0.00000 0.00000 0.00000 2.06611 A1 1.51111 0.00000 0.00000 0.00000 0.00000 1.51112 A2 2.14636 0.00000 -0.00009 -0.00006 -0.00015 2.14621 A3 1.77986 0.00000 0.00007 0.00005 0.00012 1.77998 A4 2.25364 0.00000 0.00005 0.00004 0.00009 2.25373 A5 1.72111 0.00000 0.00000 0.00000 0.00000 1.72112 A6 1.95274 0.00000 -0.00001 -0.00001 -0.00002 1.95271 A7 1.50882 0.00000 -0.00005 0.00000 -0.00005 1.50877 A8 2.23175 0.00000 -0.00006 -0.00003 -0.00008 2.23167 A9 1.74234 0.00000 -0.00001 -0.00004 -0.00005 1.74229 A10 2.16895 0.00000 0.00015 0.00002 0.00017 2.16912 A11 1.80265 0.00000 0.00001 0.00005 0.00006 1.80271 A12 1.92300 0.00000 -0.00004 0.00000 -0.00005 1.92295 A13 1.58792 0.00000 -0.00005 0.00000 -0.00005 1.58786 A14 1.58678 0.00000 -0.00001 0.00001 0.00000 1.58678 A15 1.97836 0.00000 -0.00004 0.00002 -0.00002 1.97834 A16 1.97978 0.00001 0.00004 -0.00003 0.00001 1.97978 A17 1.95236 0.00000 0.00003 0.00000 0.00003 1.95239 A18 1.85589 0.00000 -0.00001 0.00001 -0.00001 1.85589 A19 1.84228 0.00000 -0.00002 0.00001 -0.00002 1.84227 A20 1.84405 0.00000 0.00000 0.00000 0.00001 1.84406 A21 1.97932 -0.00001 0.00004 -0.00003 0.00000 1.97932 A22 1.96953 0.00000 0.00004 0.00003 0.00008 1.96961 A23 1.95928 0.00000 -0.00007 0.00000 -0.00007 1.95921 A24 1.85327 0.00000 0.00001 0.00000 0.00001 1.85328 A25 1.84291 0.00000 -0.00002 0.00000 -0.00002 1.84289 A26 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 A27 2.21462 0.00000 0.00004 0.00001 0.00006 2.21468 A28 2.04296 0.00000 -0.00004 -0.00002 -0.00006 2.04290 A29 2.01648 0.00000 0.00001 0.00000 0.00001 2.01649 A30 2.07269 0.00000 0.00004 0.00001 0.00005 2.07273 A31 2.19319 -0.00001 -0.00002 -0.00002 -0.00004 2.19316 A32 2.01657 0.00000 -0.00002 0.00001 -0.00001 2.01656 A33 1.88992 0.00000 0.00002 -0.00002 0.00000 1.88992 A34 1.83947 0.00000 -0.00002 0.00002 0.00000 1.83947 A35 1.95316 0.00000 0.00001 0.00000 0.00001 1.95317 A36 1.89284 0.00000 -0.00001 0.00000 -0.00001 1.89284 A37 1.95014 0.00000 0.00002 -0.00001 0.00001 1.95015 A38 1.93388 0.00000 -0.00001 0.00001 0.00000 1.93388 A39 1.95392 0.00000 0.00000 0.00002 0.00001 1.95393 A40 1.91188 0.00000 0.00001 -0.00001 0.00000 1.91188 A41 1.93185 0.00000 -0.00001 0.00000 -0.00001 1.93184 A42 1.88300 0.00000 0.00000 0.00000 0.00000 1.88299 A43 1.89433 0.00000 0.00000 0.00000 0.00000 1.89434 A44 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A45 1.83835 0.00000 0.00000 0.00004 0.00004 1.83839 A46 1.89104 0.00000 -0.00001 0.00001 0.00000 1.89104 A47 1.95353 0.00000 -0.00002 0.00000 -0.00002 1.95351 A48 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88995 A49 1.93317 0.00000 0.00000 -0.00002 -0.00001 1.93315 A50 1.95305 0.00000 0.00002 -0.00002 0.00001 1.95306 A51 1.92881 0.00000 -0.00002 -0.00002 -0.00003 1.92878 A52 1.91143 0.00000 0.00001 0.00001 0.00002 1.91145 A53 1.95531 0.00000 0.00000 -0.00001 -0.00001 1.95531 A54 1.88933 0.00000 0.00001 0.00000 0.00001 1.88934 A55 1.89567 0.00000 0.00000 0.00000 0.00001 1.89567 A56 1.88155 0.00000 0.00000 0.00001 0.00001 1.88155 A57 1.83594 0.00000 0.00001 -0.00001 0.00000 1.83594 A58 1.89374 0.00000 0.00000 -0.00002 -0.00002 1.89372 A59 1.95043 0.00000 -0.00001 0.00001 0.00000 1.95043 A60 1.88011 0.00000 0.00001 0.00001 0.00002 1.88013 A61 1.94728 0.00000 0.00000 0.00001 0.00000 1.94728 A62 1.95115 0.00000 0.00000 0.00000 0.00000 1.95115 A63 1.95328 0.00000 -0.00001 0.00001 0.00000 1.95328 A64 1.92709 0.00000 0.00000 0.00001 0.00001 1.92710 A65 1.91262 0.00000 0.00000 0.00000 -0.00001 1.91261 A66 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A67 1.87808 0.00000 0.00001 0.00000 0.00001 1.87809 A68 1.89848 0.00000 0.00000 0.00000 -0.00001 1.89847 A69 1.89458 0.00000 -0.00001 0.00001 0.00000 1.89458 A70 1.83962 0.00000 -0.00001 0.00000 -0.00001 1.83961 A71 1.94931 0.00000 0.00000 0.00000 0.00001 1.94932 A72 1.87666 0.00000 0.00004 -0.00001 0.00003 1.87669 A73 1.95522 0.00000 -0.00003 0.00001 -0.00002 1.95520 A74 1.94320 0.00000 0.00001 -0.00001 0.00000 1.94320 A75 1.94935 0.00000 0.00001 -0.00001 0.00000 1.94936 A76 1.91265 0.00000 -0.00001 0.00000 -0.00001 1.91264 A77 1.93050 0.00000 0.00004 -0.00001 0.00003 1.93052 A78 1.88044 0.00000 -0.00001 0.00000 0.00000 1.88044 A79 1.89486 0.00000 -0.00003 0.00001 -0.00002 1.89484 A80 1.89456 0.00000 0.00000 0.00000 0.00000 1.89456 D1 -0.29686 0.00000 -0.00017 0.00001 -0.00016 -0.29702 D2 2.07023 0.00000 -0.00015 0.00002 -0.00013 2.07010 D3 -2.00880 0.00000 -0.00017 0.00001 -0.00016 -2.00896 D4 0.29451 0.00000 0.00018 -0.00001 0.00017 0.29468 D5 -1.98951 0.00000 0.00027 0.00006 0.00033 -1.98918 D6 2.06792 0.00000 0.00025 0.00004 0.00029 2.06821 D7 1.05670 0.00000 0.00031 0.00000 0.00031 1.05701 D8 -3.11824 0.00000 0.00039 -0.00001 0.00038 -3.11786 D9 -1.03034 0.00000 0.00036 0.00002 0.00038 -1.02996 D10 3.07876 0.00000 0.00027 -0.00004 0.00023 3.07899 D11 -1.09617 0.00000 0.00034 -0.00005 0.00030 -1.09588 D12 0.99172 0.00000 0.00032 -0.00002 0.00030 0.99202 D13 -1.06944 0.00000 0.00030 -0.00001 0.00029 -1.06915 D14 1.03881 0.00000 0.00038 -0.00002 0.00036 1.03917 D15 3.12670 0.00000 0.00035 0.00001 0.00037 3.12707 D16 1.86903 0.00000 -0.00033 -0.00008 -0.00041 1.86862 D17 -1.42463 0.00000 -0.00023 -0.00008 -0.00030 -1.42494 D18 0.32777 0.00000 -0.00035 -0.00008 -0.00043 0.32734 D19 -2.96589 0.00000 -0.00024 -0.00008 -0.00033 -2.96621 D20 -2.08897 0.00000 -0.00040 -0.00012 -0.00053 -2.08949 D21 0.90056 0.00000 -0.00030 -0.00013 -0.00042 0.90014 D22 0.29435 0.00000 0.00016 -0.00001 0.00015 0.29451 D23 -2.00590 0.00000 0.00004 -0.00002 0.00002 -2.00588 D24 2.08994 0.00000 0.00016 0.00004 0.00020 2.09015 D25 -0.29636 0.00000 -0.00017 0.00001 -0.00016 -0.29652 D26 2.05263 0.00000 -0.00021 -0.00002 -0.00022 2.05241 D27 -2.02894 0.00000 -0.00015 0.00005 -0.00010 -2.02904 D28 3.01690 0.00000 0.00075 0.00020 0.00095 3.01785 D29 -1.14746 0.00000 0.00073 0.00020 0.00093 -1.14653 D30 0.93636 0.00000 0.00079 0.00018 0.00097 0.93734 D31 0.99611 0.00000 0.00072 0.00021 0.00094 0.99704 D32 3.11493 0.00000 0.00071 0.00021 0.00092 3.11584 D33 -1.08443 0.00000 0.00076 0.00019 0.00095 -1.08348 D34 -1.15310 0.00000 0.00063 0.00012 0.00075 -1.15234 D35 0.96573 0.00000 0.00061 0.00012 0.00073 0.96646 D36 3.04955 0.00000 0.00067 0.00010 0.00077 3.05032 D37 2.46576 0.00000 0.00017 0.00015 0.00033 2.46608 D38 -0.63267 0.00000 0.00027 0.00005 0.00032 -0.63234 D39 -2.27032 0.00000 0.00012 0.00015 0.00027 -2.27005 D40 0.91444 0.00000 0.00022 0.00005 0.00027 0.91471 D41 0.08039 0.00000 0.00028 0.00021 0.00049 0.08088 D42 -3.01804 0.00000 0.00038 0.00011 0.00049 -3.01755 D43 -2.62964 0.00000 0.00024 0.00000 0.00025 -2.62939 D44 -0.60690 0.00000 0.00023 0.00001 0.00024 -0.60666 D45 1.49650 0.00000 0.00021 0.00003 0.00023 1.49674 D46 0.66203 0.00000 0.00014 0.00000 0.00015 0.66218 D47 2.68477 0.00000 0.00013 0.00001 0.00014 2.68491 D48 -1.49502 0.00000 0.00011 0.00003 0.00014 -1.49488 D49 -2.36127 0.00000 -0.00025 0.00002 -0.00023 -2.36150 D50 -0.35492 0.00000 -0.00022 0.00001 -0.00021 -0.35513 D51 1.75772 0.00000 -0.00021 0.00000 -0.00021 1.75751 D52 0.64564 0.00000 -0.00015 0.00002 -0.00014 0.64551 D53 2.65199 0.00000 -0.00012 0.00001 -0.00011 2.65188 D54 -1.51855 0.00000 -0.00011 0.00000 -0.00011 -1.51866 D55 0.47022 0.00000 0.00026 -0.00009 0.00017 0.47038 D56 2.48959 0.00000 0.00026 -0.00008 0.00018 2.48977 D57 -1.63182 0.00000 0.00026 -0.00009 0.00017 -1.63165 D58 -2.71025 0.00000 0.00017 0.00000 0.00017 -2.71008 D59 -0.69087 0.00000 0.00017 0.00001 0.00018 -0.69069 D60 1.47090 0.00000 0.00018 0.00000 0.00018 1.47108 D61 0.41972 0.00000 -0.00001 0.00011 0.00010 0.41982 D62 2.42782 0.00000 0.00001 0.00010 0.00011 2.42793 D63 -1.69618 0.00000 0.00000 0.00010 0.00010 -1.69609 D64 -2.67993 0.00000 0.00009 0.00001 0.00010 -2.67984 D65 -0.67183 0.00000 0.00010 0.00001 0.00011 -0.67173 D66 1.48735 0.00000 0.00009 0.00000 0.00009 1.48745 D67 1.05401 0.00000 0.00007 -0.00006 0.00001 1.05402 D68 -3.14116 0.00000 0.00007 -0.00006 0.00001 -3.14115 D69 -1.06198 0.00000 0.00007 -0.00007 0.00000 -1.06197 D70 -1.06875 0.00000 0.00003 -0.00002 0.00001 -1.06874 D71 1.01927 0.00000 0.00003 -0.00003 0.00001 1.01928 D72 3.09845 0.00000 0.00003 -0.00004 0.00000 3.09845 D73 3.10152 0.00000 0.00004 -0.00003 0.00001 3.10153 D74 -1.09365 0.00000 0.00004 -0.00003 0.00002 -1.09363 D75 0.98553 0.00000 0.00004 -0.00004 0.00000 0.98554 D76 1.05439 0.00000 -0.00005 0.00002 -0.00002 1.05437 D77 3.13427 0.00000 -0.00004 0.00002 -0.00002 3.13425 D78 -1.06213 0.00000 -0.00004 0.00003 0.00000 -1.06213 D79 -0.99149 0.00000 -0.00004 -0.00001 -0.00005 -0.99154 D80 1.08838 0.00000 -0.00003 -0.00001 -0.00004 1.08834 D81 -3.10801 0.00000 -0.00003 0.00000 -0.00003 -3.10804 D82 -3.10222 0.00000 -0.00006 0.00003 -0.00003 -3.10225 D83 -1.02234 0.00000 -0.00005 0.00002 -0.00003 -1.02237 D84 1.06445 0.00000 -0.00005 0.00004 -0.00001 1.06443 D85 -1.09772 0.00000 0.00006 0.00002 0.00008 -1.09764 D86 1.01268 0.00000 0.00006 0.00003 0.00008 1.01276 D87 3.10352 0.00000 0.00005 0.00002 0.00008 3.10360 D88 3.13542 0.00000 0.00006 0.00002 0.00008 3.13550 D89 -1.03737 0.00000 0.00006 0.00003 0.00008 -1.03729 D90 1.05347 0.00000 0.00005 0.00002 0.00008 1.05355 D91 1.02875 0.00000 0.00005 0.00001 0.00006 1.02880 D92 3.13914 0.00000 0.00004 0.00001 0.00006 3.13920 D93 -1.05320 0.00000 0.00004 0.00001 0.00005 -1.05315 D94 1.09507 0.00000 0.00007 -0.00001 0.00006 1.09513 D95 -3.10568 0.00000 0.00006 0.00000 0.00005 -3.10562 D96 -1.01754 0.00000 0.00007 -0.00001 0.00007 -1.01747 D97 -1.03461 0.00000 0.00010 -0.00002 0.00008 -1.03453 D98 1.04783 0.00000 0.00009 -0.00002 0.00007 1.04790 D99 3.13597 0.00000 0.00011 -0.00002 0.00008 3.13605 D100 -3.13683 0.00000 0.00006 -0.00001 0.00006 -3.13677 D101 -1.05440 0.00000 0.00005 0.00000 0.00005 -1.05434 D102 1.03375 0.00000 0.00007 -0.00001 0.00007 1.03381 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-6.974021D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.238189 -2.402645 0.220914 2 12 0 -2.959557 -0.128147 -0.312168 3 17 0 -0.458485 0.042368 -0.357393 4 17 0 -2.632215 -2.291412 0.951438 5 6 0 -4.296023 0.115969 -1.910773 6 1 0 -5.335964 -0.132157 -1.651484 7 1 0 -4.313444 1.139238 -2.314035 8 1 0 -4.041234 -0.533002 -2.759787 9 6 0 0.697921 -3.793724 -1.039188 10 8 0 0.664496 -2.323861 2.097038 11 8 0 -3.381097 1.242600 1.189468 12 6 0 0.041548 -2.607470 3.375325 13 1 0 0.544002 -2.008587 4.142964 14 1 0 -0.987322 -2.255167 3.280793 15 6 0 0.076076 -4.091941 3.706724 16 1 0 1.099682 -4.474092 3.766177 17 1 0 -0.403326 -4.262033 4.676531 18 1 0 -0.467096 -4.668692 2.953084 19 6 0 -4.542933 2.101371 1.045357 20 1 0 -5.237408 1.543924 0.413395 21 1 0 -5.002128 2.228581 2.031584 22 6 0 -4.187234 3.436011 0.408756 23 1 0 -3.767939 3.284632 -0.589487 24 1 0 -5.090477 4.047617 0.312225 25 1 0 -3.465364 3.997787 1.009284 26 6 0 -2.581125 1.467577 2.377114 27 1 0 -1.574701 1.136084 2.111390 28 1 0 -2.537701 2.545390 2.567970 29 6 0 -3.123795 0.702971 3.575779 30 1 0 -4.129730 1.034961 3.850713 31 1 0 -3.159715 -0.368215 3.360353 32 1 0 -2.472633 0.866891 4.441333 33 6 0 2.103768 -2.138236 2.129816 34 1 0 2.528382 -2.834664 2.860774 35 1 0 2.458440 -2.442050 1.140794 36 6 0 2.477735 -0.695054 2.432743 37 1 0 2.129624 -0.386363 3.423626 38 1 0 3.567243 -0.586238 2.412946 39 1 0 2.047267 -0.021267 1.687022 40 1 0 1.754623 -3.561449 -1.237978 41 1 0 0.679648 -4.816282 -0.634780 42 1 0 0.217584 -3.850817 -2.025498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586553 0.000000 3 Cl 2.522114 2.507286 0.000000 4 Cl 2.505474 2.526572 3.447414 0.000000 5 C 5.230060 2.097921 4.140665 4.093408 0.000000 6 H 5.886282 2.727837 5.049251 4.329878 1.100125 7 H 5.964781 2.728872 4.460076 5.025853 1.100001 8 H 5.181052 2.706431 4.351854 4.341719 1.098592 9 C 2.097441 5.228973 4.064200 4.160449 6.401940 10 O 2.083479 4.874340 3.589478 3.490236 6.828035 11 O 4.909560 2.076428 3.517811 3.620320 3.423140 12 C 3.173407 5.362022 4.604874 3.622724 7.360331 13 H 4.018654 5.971531 5.046247 4.511561 8.036624 14 H 3.153698 4.617715 4.335289 2.851820 6.597132 15 C 3.886303 6.409230 5.821968 4.262434 8.269101 16 H 4.318527 7.210933 6.311111 5.158866 9.077999 17 H 4.830851 6.964945 6.623542 4.767349 8.815474 18 H 3.556982 6.122971 5.757900 3.787583 7.823731 19 C 6.284640 3.052984 4.784341 4.791263 3.569523 20 H 6.372178 2.917339 5.068224 4.667582 2.885657 21 H 6.886357 3.901210 5.579555 5.216660 4.528123 22 C 7.051252 3.837988 5.099742 5.959527 4.051510 23 H 6.742478 3.518160 4.638818 5.895471 3.473485 24 H 8.072108 4.729450 6.160014 6.828978 4.585928 25 H 7.211222 4.361813 5.153103 6.344407 4.928005 26 C 5.011704 3.149887 3.743575 4.020592 4.811829 27 H 4.228803 3.064269 2.921822 3.769821 4.962260 28 H 5.939653 3.952336 4.375615 5.100662 5.390076 29 C 5.406172 3.979179 4.796886 4.011875 5.641005 30 H 6.335351 4.477913 5.671987 4.659732 5.836688 31 H 4.746609 3.685798 4.613769 3.127269 5.413909 32 H 5.787447 4.880878 5.269194 4.709534 6.651157 33 C 3.032916 5.970009 4.184063 4.882783 7.897160 34 H 3.848300 6.892769 5.249313 5.529235 8.834388 35 H 2.849480 6.067943 4.114043 5.096402 7.840810 36 C 3.896703 6.117194 4.117042 5.554656 8.087502 37 H 4.464225 6.318434 4.601981 5.693508 8.366427 38 H 4.752436 7.087680 4.927110 6.593701 9.001033 39 H 3.611613 5.392261 3.234575 5.252827 7.293854 40 H 2.728093 5.904928 4.319811 5.064670 7.112410 41 H 2.720345 5.943610 4.997876 4.456399 7.121276 42 H 2.711328 5.185363 4.289118 4.406273 6.010091 6 7 8 9 10 6 H 0.000000 7 H 1.760956 0.000000 8 H 1.750811 1.751907 0.000000 9 C 7.084473 7.146546 6.004361 0.000000 10 O 7.406787 7.498700 6.995699 3.463745 0.000000 11 O 3.712475 3.626912 4.380086 6.853456 5.469017 12 C 7.766184 8.085332 7.655855 4.618003 1.450006 13 H 8.465850 8.671587 8.417227 5.483165 2.073579 14 H 6.909791 7.340788 6.984327 4.885636 2.033346 15 C 8.583733 9.103991 8.451866 4.795759 2.462404 16 H 9.466837 9.888396 9.195075 4.869892 2.756611 17 H 9.023889 9.660785 9.079585 5.839649 3.398609 18 H 8.092470 8.733211 7.906660 4.249832 2.740720 19 C 3.590334 3.501983 4.655185 8.158678 6.914190 20 H 2.661331 2.907981 3.976624 8.113484 7.254439 21 H 4.387427 4.532699 5.613100 8.842419 7.269088 22 C 4.277381 3.564364 5.080752 8.844793 7.717882 23 H 3.906532 2.806129 4.399912 8.381484 7.636693 24 H 4.624600 3.994959 5.614289 9.839640 8.769322 25 H 5.256925 4.464862 5.921619 9.068452 7.629035 26 C 5.135941 5.011548 5.702805 7.078457 4.998750 27 H 5.469438 5.204335 5.709465 6.276462 4.121339 28 H 5.727418 5.381868 6.334201 7.979048 5.846832 29 C 5.737195 6.024575 6.519870 7.491575 5.069471 30 H 5.752507 6.168366 6.794486 8.398426 6.110783 31 H 5.469031 5.983493 6.185494 6.780223 4.477176 32 H 6.805819 7.006979 7.501755 7.861925 5.051554 33 C 8.583251 8.465828 8.015362 3.841827 1.451564 34 H 9.461076 9.454159 8.946966 4.413625 2.078048 35 H 8.595648 8.403563 7.816953 3.111072 2.036322 36 C 8.834685 8.486262 8.335801 4.982349 2.460396 37 H 9.030857 8.761355 8.737024 5.794532 2.767732 38 H 9.797596 9.350232 9.200485 5.517083 3.397805 39 H 8.103705 7.603544 7.556840 4.846070 2.717004 40 H 7.887170 7.750857 6.714115 1.100040 3.720528 41 H 7.691704 7.951043 6.719291 1.099775 3.698002 42 H 6.694043 6.746414 5.448358 1.098541 4.418894 11 12 13 14 15 11 O 0.000000 12 C 5.596026 0.000000 13 H 5.890650 1.095623 0.000000 14 H 4.726327 1.091616 1.774569 0.000000 15 C 6.837101 1.521404 2.179363 2.164710 0.000000 16 H 7.706969 2.180984 2.555281 3.084609 1.094232 17 H 7.164336 2.151425 2.502028 2.513294 1.095118 18 H 6.822397 2.164634 3.084524 2.490608 1.093458 19 C 1.451937 6.972761 7.236286 6.051361 8.171612 20 H 2.034448 7.339923 7.743044 6.381089 8.416775 21 H 2.075828 7.115595 7.291851 6.146803 8.279085 22 C 2.463823 7.950270 8.122349 7.132850 9.258643 23 H 2.735731 8.059081 8.307051 7.307549 9.362035 24 H 3.399950 8.944856 9.115895 8.085380 10.220974 25 H 2.762358 7.843851 7.872198 7.099287 9.233725 26 C 1.449507 4.947812 4.996836 4.149177 6.303715 27 H 2.030849 4.268957 4.301762 3.634984 5.709852 28 H 2.075776 5.818618 5.719808 5.094815 7.223763 29 C 2.460057 4.584604 4.596410 3.660890 5.766065 30 H 2.772325 5.558135 5.585014 4.585246 6.632848 31 H 2.712282 3.906734 4.125630 2.878577 4.945346 32 H 3.397217 4.419125 4.178217 3.646951 5.623663 33 C 6.511378 2.454431 2.549989 3.300494 3.227250 34 H 7.371518 2.549652 2.502834 3.587814 2.882738 35 H 6.905013 3.295734 3.586919 4.060517 3.870632 36 C 6.294930 3.237407 2.896471 3.893553 4.350842 37 H 6.165471 3.048888 2.379760 3.637057 4.246000 38 H 7.288413 4.176372 3.762449 4.927732 5.113909 39 H 5.595718 3.682625 3.498700 4.091350 4.953300 40 H 7.439556 5.012711 5.729879 5.444623 5.248716 41 H 7.518482 4.622441 5.543319 4.966871 4.442704 42 H 7.016367 5.544889 6.445951 5.670505 5.739036 16 17 18 19 20 16 H 0.000000 17 H 1.769956 0.000000 18 H 1.775889 1.771922 0.000000 19 C 9.081777 8.415146 8.129306 0.000000 20 H 9.360362 8.674781 8.234227 1.091979 0.000000 21 H 9.228582 8.382888 8.305905 1.095302 1.772752 22 C 10.089276 9.580801 9.273578 1.520870 2.163996 23 H 10.142157 9.798149 9.311323 2.161814 2.489011 24 H 11.084556 10.491275 10.213904 2.150619 2.510041 25 H 10.010636 9.541981 9.374210 2.181478 3.084909 26 C 7.126098 6.546645 6.515724 2.454376 3.304218 27 H 6.431542 6.090299 5.969143 3.298273 4.057701 28 H 7.996210 7.439261 7.515230 2.556649 3.596324 29 C 6.684010 5.767484 6.024994 3.220638 3.895540 30 H 7.596287 6.528876 6.837564 3.029519 3.647074 31 H 5.930040 4.948922 5.090203 3.656686 4.081378 32 H 6.460912 5.535632 6.072870 4.164460 4.932204 33 C 3.023590 4.157138 3.700044 7.957949 8.390308 34 H 2.355560 3.732193 3.513555 8.812700 9.244955 35 H 3.587207 4.899335 4.098913 8.346916 8.697308 36 C 4.237712 5.104746 4.973186 7.683398 8.283370 37 H 4.229380 4.796502 5.030180 7.507863 8.189058 38 H 4.799531 5.865211 5.764900 8.652658 9.276727 39 H 5.004843 5.738177 5.433553 6.953278 7.558997 40 H 5.128687 6.334744 4.871039 8.771566 8.813646 41 H 4.434179 5.448857 3.769558 8.829051 8.749997 42 H 5.891526 6.743280 5.091561 8.217130 8.050364 21 22 23 24 25 21 H 0.000000 22 C 2.180713 0.000000 23 H 3.083582 1.093258 0.000000 24 H 2.504574 1.095093 1.773228 0.000000 25 H 2.556722 1.094222 1.776572 1.769001 0.000000 26 C 2.561205 3.213838 3.675722 4.149364 3.009119 27 H 3.598218 3.874784 4.089166 4.906597 3.602580 28 H 2.541944 2.859435 3.468356 3.723135 2.323686 29 C 2.870568 4.316300 4.942604 5.070038 4.190391 30 H 2.344149 4.197072 4.990719 4.745527 4.158537 31 H 3.450140 4.923399 5.414283 5.702500 4.968191 32 H 3.749591 5.079558 5.729959 5.832637 4.750471 33 C 8.341013 8.579684 8.442692 9.660516 8.361913 34 H 9.112222 9.509640 9.433649 10.578654 9.275526 35 H 8.846942 8.902386 8.634614 9.989417 8.751014 36 C 8.040953 8.098397 7.998763 9.179725 7.705155 37 H 7.722539 7.975129 8.022626 9.026121 7.506911 38 H 9.027888 8.962543 8.820608 10.042000 8.511234 39 H 7.407734 7.242634 7.065981 8.330263 6.855744 40 H 9.479882 9.326406 8.819754 10.351638 9.457299 41 H 9.435157 9.637212 9.241639 10.618846 9.877848 42 H 8.981336 8.855839 8.298262 9.799272 9.185564 26 27 28 29 30 26 C 0.000000 27 H 1.092422 0.000000 28 H 1.095442 1.766911 0.000000 29 C 1.521811 2.175250 2.180296 0.000000 30 H 2.181015 3.092514 2.541924 1.094400 0.000000 31 H 2.161401 2.516961 3.082834 1.093223 1.774905 32 H 2.152578 2.511450 2.516163 1.095475 1.767215 33 C 5.917032 4.924698 6.608446 6.122963 7.203275 34 H 6.697034 5.758795 7.395668 6.706206 7.764305 35 H 6.496991 5.478260 7.202278 6.854317 7.926995 36 C 5.502012 4.458539 5.972718 5.885417 6.975828 37 H 5.169472 4.214480 5.577746 5.367328 6.432891 38 H 6.482428 5.431107 6.863051 6.912614 7.996178 39 H 4.910693 3.825991 5.327826 5.552640 6.629666 40 H 7.560338 6.661043 8.378709 8.071957 9.035894 41 H 7.693571 6.932114 8.648882 7.915626 8.802659 42 H 7.449905 6.722746 8.342841 7.954627 8.792032 31 32 33 34 35 31 H 0.000000 32 H 1.779350 0.000000 33 C 5.687833 5.942840 0.000000 34 H 6.219919 6.419489 1.095267 0.000000 35 H 6.386775 6.793978 1.093737 1.765607 0.000000 36 C 5.722597 5.565990 1.521311 2.182592 2.172902 37 H 5.289748 4.877207 2.177998 2.543618 3.089546 38 H 6.796843 6.534986 2.151887 2.516983 2.508357 39 H 5.480244 5.366987 2.163519 3.086158 2.515476 40 H 7.449302 8.350716 3.672802 4.233992 2.721575 41 H 7.105427 8.246348 4.104027 4.423067 3.457418 42 H 7.248590 8.444758 4.874142 5.499819 4.126920 36 37 38 39 40 36 C 0.000000 37 H 1.094678 0.000000 38 H 1.095108 1.768664 0.000000 39 H 1.093340 1.776478 1.776650 0.000000 40 H 4.713100 5.652642 5.046456 4.601539 0.000000 41 H 5.443100 6.180395 5.959875 5.500302 1.758984 42 H 5.911264 6.734338 6.448060 5.638795 1.751117 41 42 41 H 0.000000 42 H 1.754915 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.742647 -1.304557 0.014898 2 12 0 -1.834281 -1.136596 0.216745 3 17 0 -0.143789 -0.988190 -1.628979 4 17 0 0.088098 -0.707706 1.799173 5 6 0 -3.297425 -2.611739 0.507321 6 1 0 -3.833599 -2.511853 1.462735 7 1 0 -4.066496 -2.625952 -0.279019 8 1 0 -2.864317 -3.621311 0.516723 9 6 0 3.070697 -2.925773 -0.069951 10 8 0 2.737545 0.521662 -0.111543 11 8 0 -2.725635 0.729638 0.031785 12 6 0 2.740052 1.581851 0.877654 13 1 0 2.871408 2.537080 0.357392 14 1 0 1.743504 1.565105 1.322893 15 6 0 3.809377 1.366205 1.938179 16 1 0 4.814373 1.339339 1.506202 17 1 0 3.776759 2.186188 2.663331 18 1 0 3.636918 0.429778 2.475779 19 6 0 -4.161521 0.839425 0.216984 20 1 0 -4.430805 0.015560 0.881176 21 1 0 -4.371321 1.781290 0.735211 22 6 0 -4.913615 0.737305 -1.100959 23 1 0 -4.719363 -0.226429 -1.579180 24 1 0 -5.989871 0.817247 -0.915187 25 1 0 -4.633906 1.534788 -1.796017 26 6 0 -2.045263 1.959721 -0.321854 27 1 0 -1.154046 1.646397 -0.870439 28 1 0 -2.681726 2.522620 -1.013267 29 6 0 -1.685360 2.779070 0.909018 30 1 0 -2.574623 3.101194 1.459618 31 1 0 -1.052955 2.195979 1.583707 32 1 0 -1.140110 3.679082 0.604476 33 6 0 3.665200 0.693006 -1.214781 34 1 0 4.583199 1.150281 -0.830351 35 1 0 3.914678 -0.319577 -1.544471 36 6 0 3.051699 1.507374 -2.343856 37 1 0 2.804161 2.523767 -2.021380 38 1 0 3.765402 1.584188 -3.170893 39 1 0 2.141239 1.027979 -2.713498 40 1 0 3.642086 -2.973938 -1.008718 41 1 0 3.813682 -2.912095 0.740784 42 1 0 2.553768 -3.891711 0.010924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4490781 0.1998400 0.1816184 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 342 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 945.2363275484 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8472 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.46D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_Mg2_mix_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 0.000021 0.000015 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -579.003920604 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8472 LenP2D= 22921. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000003075 -0.000002694 -0.000001377 2 12 0.000005206 -0.000015474 0.000000389 3 17 -0.000005563 0.000002639 -0.000000719 4 17 -0.000004132 0.000005747 -0.000003050 5 6 -0.000004634 0.000005041 0.000000875 6 1 -0.000000907 -0.000000353 0.000002496 7 1 -0.000001639 -0.000002724 -0.000000333 8 1 -0.000000397 -0.000003045 0.000002822 9 6 -0.000007618 -0.000002411 -0.000002084 10 8 0.000010964 -0.000001502 0.000002022 11 8 -0.000008297 0.000016905 -0.000000191 12 6 0.000002967 0.000003043 -0.000000966 13 1 0.000001976 0.000000453 0.000000060 14 1 0.000000562 0.000000514 0.000000187 15 6 0.000000831 0.000000473 -0.000000277 16 1 0.000001090 0.000000540 -0.000000397 17 1 0.000001360 0.000001114 0.000000635 18 1 0.000000783 -0.000000030 0.000000400 19 6 0.000008642 -0.000011543 0.000005102 20 1 -0.000001045 0.000000398 0.000000443 21 1 -0.000001273 0.000000392 0.000000516 22 6 -0.000001455 0.000003246 0.000000001 23 1 -0.000000661 -0.000001075 0.000000234 24 1 -0.000000093 -0.000000749 0.000000600 25 1 -0.000000010 -0.000000098 -0.000000248 26 6 0.000002123 -0.000003599 -0.000000051 27 1 -0.000000486 0.000000641 -0.000000584 28 1 -0.000000443 0.000000822 0.000000866 29 6 0.000002376 0.000001487 0.000000097 30 1 0.000001195 0.000000521 0.000001023 31 1 0.000000567 0.000000275 0.000001162 32 1 0.000001502 0.000000656 0.000000289 33 6 -0.000008533 0.000001670 -0.000000702 34 1 0.000001294 -0.000001441 -0.000001560 35 1 0.000000262 -0.000001237 -0.000001492 36 6 -0.000001475 0.000001955 0.000002986 37 1 0.000001102 -0.000000552 -0.000002256 38 1 0.000000420 -0.000000128 -0.000002752 39 1 -0.000000190 -0.000000361 -0.000004234 40 1 0.000000019 0.000002010 0.000001053 41 1 0.000000326 -0.000000441 -0.000001066 42 1 0.000000210 -0.000001084 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016905 RMS 0.000003421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010388 RMS 0.000001674 Search for a local minimum. Step number 49 out of a maximum of 50 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -7.29D-08 DEPred=-6.97D-09 R= 1.05D+01 Trust test= 1.05D+01 RLast= 3.35D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00042 0.00169 0.00244 0.00245 Eigenvalues --- 0.00276 0.00290 0.00329 0.00396 0.00442 Eigenvalues --- 0.00796 0.00874 0.01274 0.01448 0.01633 Eigenvalues --- 0.01915 0.02619 0.03150 0.04386 0.04420 Eigenvalues --- 0.04467 0.04593 0.04885 0.05164 0.05242 Eigenvalues --- 0.05341 0.05356 0.05378 0.05386 0.05420 Eigenvalues --- 0.05435 0.05481 0.05526 0.05562 0.05614 Eigenvalues --- 0.05646 0.05666 0.05752 0.05958 0.07337 Eigenvalues --- 0.08849 0.09158 0.09637 0.09747 0.09830 Eigenvalues --- 0.10092 0.10918 0.11095 0.11181 0.11218 Eigenvalues --- 0.12248 0.12645 0.13019 0.13043 0.13135 Eigenvalues --- 0.13265 0.13990 0.14396 0.14855 0.15095 Eigenvalues --- 0.15485 0.15693 0.15786 0.15951 0.15993 Eigenvalues --- 0.16007 0.16015 0.16022 0.16048 0.16066 Eigenvalues --- 0.16095 0.16125 0.16172 0.16300 0.16523 Eigenvalues --- 0.16778 0.17065 0.19108 0.22367 0.22987 Eigenvalues --- 0.23250 0.24032 0.24708 0.26735 0.28515 Eigenvalues --- 0.28561 0.28801 0.29627 0.30674 0.35634 Eigenvalues --- 0.36913 0.37088 0.37112 0.37182 0.37213 Eigenvalues --- 0.37222 0.37227 0.37229 0.37231 0.37232 Eigenvalues --- 0.37233 0.37235 0.37237 0.37242 0.37250 Eigenvalues --- 0.37261 0.37285 0.37306 0.37317 0.37355 Eigenvalues --- 0.37365 0.37384 0.37518 0.37675 0.38207 Eigenvalues --- 0.38884 0.41583 0.43037 0.52114 0.54378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.35904712D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.94971 -1.16860 -0.16859 0.56479 -0.17732 Iteration 1 RMS(Cart)= 0.00041446 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76610 0.00000 0.00000 0.00001 0.00000 4.76611 R2 4.73466 0.00000 -0.00007 0.00003 -0.00004 4.73462 R3 3.96359 0.00000 0.00000 0.00000 0.00000 3.96359 R4 3.93720 0.00000 0.00006 0.00000 0.00006 3.93727 R5 4.73808 0.00000 0.00003 0.00001 0.00004 4.73813 R6 4.77453 -0.00001 -0.00007 -0.00004 -0.00011 4.77442 R7 3.96450 0.00000 0.00000 0.00000 0.00000 3.96450 R8 3.92388 0.00001 0.00012 0.00000 0.00012 3.92401 R9 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 R10 2.07870 0.00000 -0.00001 0.00000 -0.00001 2.07869 R11 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 R12 2.07877 0.00000 0.00001 0.00000 0.00001 2.07878 R13 2.07827 0.00000 -0.00001 0.00000 -0.00001 2.07827 R14 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 R15 2.74011 0.00000 -0.00001 0.00000 -0.00001 2.74011 R16 2.74306 -0.00001 -0.00001 -0.00001 -0.00002 2.74304 R17 2.74376 -0.00001 -0.00004 0.00000 -0.00005 2.74372 R18 2.73917 0.00000 0.00003 -0.00001 0.00002 2.73919 R19 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R20 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R21 2.87504 0.00000 0.00000 0.00000 0.00000 2.87504 R22 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R23 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R24 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R25 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R26 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 R27 2.87403 0.00000 0.00001 0.00000 0.00002 2.87405 R28 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 R29 2.06943 0.00000 0.00000 0.00000 0.00000 2.06942 R30 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R31 2.06438 0.00000 -0.00001 0.00000 0.00000 2.06437 R32 2.07008 0.00000 0.00000 0.00000 0.00000 2.07008 R33 2.87581 0.00000 -0.00001 0.00000 -0.00001 2.87580 R34 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 R35 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R36 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R37 2.06975 0.00000 0.00000 0.00000 0.00000 2.06976 R38 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R39 2.87486 0.00000 0.00000 0.00000 0.00000 2.87487 R40 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 R41 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R42 2.06611 0.00000 0.00000 0.00000 0.00000 2.06612 A1 1.51112 0.00000 -0.00003 0.00000 -0.00002 1.51110 A2 2.14621 0.00000 -0.00008 -0.00003 -0.00011 2.14610 A3 1.77998 0.00000 0.00007 0.00002 0.00009 1.78007 A4 2.25373 0.00000 0.00005 0.00002 0.00007 2.25380 A5 1.72112 0.00000 0.00001 0.00000 0.00001 1.72112 A6 1.95271 0.00000 0.00000 -0.00001 -0.00001 1.95270 A7 1.50877 0.00000 -0.00003 0.00002 -0.00001 1.50875 A8 2.23167 0.00000 -0.00003 -0.00002 -0.00004 2.23162 A9 1.74229 0.00000 -0.00006 -0.00001 -0.00007 1.74222 A10 2.16912 0.00000 0.00009 -0.00002 0.00007 2.16919 A11 1.80271 0.00000 0.00004 0.00004 0.00008 1.80279 A12 1.92295 0.00000 -0.00003 0.00000 -0.00002 1.92293 A13 1.58786 0.00000 -0.00003 0.00000 -0.00003 1.58783 A14 1.58678 0.00000 0.00001 0.00000 0.00001 1.58679 A15 1.97834 0.00000 -0.00001 0.00001 -0.00001 1.97833 A16 1.97978 0.00000 0.00004 0.00000 0.00004 1.97982 A17 1.95239 0.00000 -0.00003 -0.00001 -0.00005 1.95235 A18 1.85589 0.00000 0.00000 0.00001 0.00001 1.85590 A19 1.84227 0.00000 0.00000 0.00000 -0.00001 1.84226 A20 1.84406 0.00000 0.00001 0.00000 0.00001 1.84408 A21 1.97932 -0.00001 -0.00005 -0.00003 -0.00008 1.97924 A22 1.96961 0.00000 0.00006 0.00002 0.00008 1.96969 A23 1.95921 0.00000 -0.00001 0.00001 0.00000 1.95922 A24 1.85328 0.00000 0.00000 0.00000 0.00000 1.85327 A25 1.84289 0.00000 -0.00001 0.00000 -0.00001 1.84288 A26 1.84893 0.00000 0.00001 0.00000 0.00001 1.84894 A27 2.21468 0.00000 0.00002 0.00000 0.00002 2.21470 A28 2.04290 0.00000 -0.00002 0.00001 -0.00001 2.04289 A29 2.01649 0.00000 0.00001 0.00000 0.00000 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0.00000 0.00000 1.87809 A68 1.89847 0.00000 -0.00001 0.00000 -0.00001 1.89847 A69 1.89458 0.00000 0.00000 0.00000 0.00000 1.89458 A70 1.83961 0.00000 0.00000 0.00000 0.00001 1.83962 A71 1.94932 0.00000 0.00001 -0.00001 0.00000 1.94932 A72 1.87669 0.00000 0.00000 0.00000 0.00000 1.87669 A73 1.95520 0.00000 -0.00002 0.00001 -0.00001 1.95519 A74 1.94320 0.00000 0.00000 0.00000 0.00000 1.94321 A75 1.94936 0.00000 0.00000 0.00000 0.00000 1.94936 A76 1.91264 0.00000 0.00000 0.00000 -0.00001 1.91263 A77 1.93052 0.00000 0.00001 0.00000 0.00000 1.93053 A78 1.88044 0.00000 0.00000 0.00000 0.00000 1.88045 A79 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 A80 1.89456 0.00000 0.00000 0.00000 0.00000 1.89456 D1 -0.29702 0.00000 -0.00013 0.00004 -0.00009 -0.29710 D2 2.07010 0.00000 -0.00013 0.00005 -0.00008 2.07002 D3 -2.00896 0.00000 -0.00013 0.00004 -0.00009 -2.00905 D4 0.29468 0.00000 0.00013 -0.00004 0.00010 0.29477 D5 -1.98918 0.00000 0.00024 -0.00001 0.00023 -1.98896 D6 2.06821 0.00000 0.00020 -0.00001 0.00019 2.06840 D7 1.05701 0.00000 0.00025 0.00011 0.00036 1.05737 D8 -3.11786 0.00000 0.00026 0.00010 0.00036 -3.11750 D9 -1.02996 0.00000 0.00031 0.00012 0.00043 -1.02953 D10 3.07899 0.00000 0.00016 0.00011 0.00027 3.07926 D11 -1.09588 0.00000 0.00017 0.00009 0.00027 -1.09561 D12 0.99202 0.00000 0.00022 0.00011 0.00034 0.99236 D13 -1.06915 0.00000 0.00022 0.00011 0.00033 -1.06882 D14 1.03917 0.00000 0.00023 0.00010 0.00033 1.03950 D15 3.12707 0.00000 0.00028 0.00012 0.00040 3.12747 D16 1.86862 0.00000 -0.00020 -0.00004 -0.00024 1.86838 D17 -1.42494 0.00000 -0.00012 0.00000 -0.00012 -1.42506 D18 0.32734 0.00000 -0.00018 -0.00005 -0.00023 0.32711 D19 -2.96621 0.00000 -0.00010 -0.00001 -0.00011 -2.96633 D20 -2.08949 0.00000 -0.00025 -0.00007 -0.00031 -2.08981 D21 0.90014 0.00000 -0.00017 -0.00003 -0.00020 0.89994 D22 0.29451 0.00000 0.00012 -0.00003 0.00009 0.29460 D23 -2.00588 0.00000 0.00004 -0.00002 0.00003 -2.00585 D24 2.09015 0.00000 0.00017 0.00001 0.00017 2.09032 D25 -0.29652 0.00000 -0.00013 0.00004 -0.00009 -0.29661 D26 2.05241 0.00000 -0.00014 0.00002 -0.00012 2.05229 D27 -2.02904 0.00000 -0.00006 0.00005 -0.00001 -2.02905 D28 3.01785 0.00000 0.00054 0.00018 0.00072 3.01857 D29 -1.14653 0.00000 0.00056 0.00019 0.00075 -1.14578 D30 0.93734 0.00000 0.00058 0.00018 0.00076 0.93810 D31 0.99704 0.00000 0.00051 0.00019 0.00071 0.99775 D32 3.11584 0.00000 0.00054 0.00020 0.00074 3.11658 D33 -1.08348 0.00000 0.00055 0.00020 0.00075 -1.08273 D34 -1.15234 0.00000 0.00039 0.00015 0.00054 -1.15180 D35 0.96646 0.00000 0.00042 0.00016 0.00058 0.96703 D36 3.05032 0.00000 0.00043 0.00015 0.00059 3.05091 D37 2.46608 0.00000 0.00021 0.00007 0.00028 2.46636 D38 -0.63234 0.00000 0.00017 0.00000 0.00017 -0.63217 D39 -2.27005 0.00000 0.00017 0.00009 0.00026 -2.26979 D40 0.91471 0.00000 0.00013 0.00002 0.00015 0.91486 D41 0.08088 0.00000 0.00030 0.00010 0.00040 0.08128 D42 -3.01755 0.00000 0.00026 0.00003 0.00029 -3.01725 D43 -2.62939 0.00000 0.00012 0.00000 0.00012 -2.62927 D44 -0.60666 0.00000 0.00011 0.00001 0.00012 -0.60654 D45 1.49674 0.00000 0.00012 -0.00002 0.00011 1.49684 D46 0.66218 0.00000 0.00004 -0.00003 0.00001 0.66219 D47 2.68491 0.00000 0.00003 -0.00003 0.00001 2.68492 D48 -1.49488 0.00000 0.00005 -0.00005 -0.00001 -1.49488 D49 -2.36150 0.00000 -0.00010 0.00001 -0.00010 -2.36160 D50 -0.35513 0.00000 -0.00010 0.00001 -0.00010 -0.35523 D51 1.75751 0.00000 -0.00009 0.00001 -0.00009 1.75743 D52 0.64551 0.00000 -0.00003 0.00004 0.00001 0.64552 D53 2.65188 0.00000 -0.00003 0.00004 0.00001 2.65189 D54 -1.51866 0.00000 -0.00002 0.00004 0.00002 -1.51864 D55 0.47038 0.00000 0.00002 -0.00006 -0.00004 0.47034 D56 2.48977 0.00000 0.00003 -0.00006 -0.00003 2.48974 D57 -1.63165 0.00000 0.00003 -0.00005 -0.00002 -1.63166 D58 -2.71008 0.00000 0.00005 0.00001 0.00005 -2.71003 D59 -0.69069 0.00000 0.00006 0.00000 0.00006 -0.69063 D60 1.47108 0.00000 0.00006 0.00001 0.00007 1.47115 D61 0.41982 0.00000 0.00007 0.00006 0.00012 0.41994 D62 2.42793 0.00000 0.00008 0.00005 0.00013 2.42805 D63 -1.69609 0.00000 0.00007 0.00004 0.00011 -1.69597 D64 -2.67984 0.00000 0.00003 -0.00001 0.00002 -2.67982 D65 -0.67173 0.00000 0.00005 -0.00002 0.00002 -0.67170 D66 1.48745 0.00000 0.00003 -0.00002 0.00001 1.48746 D67 1.05402 0.00000 0.00001 0.00002 0.00003 1.05405 D68 -3.14115 0.00000 0.00002 0.00002 0.00003 -3.14112 D69 -1.06197 0.00000 0.00001 0.00002 0.00003 -1.06195 D70 -1.06874 0.00000 0.00002 -0.00001 0.00001 -1.06873 D71 1.01928 0.00000 0.00002 -0.00002 0.00001 1.01929 D72 3.09845 0.00000 0.00002 -0.00001 0.00001 3.09846 D73 3.10153 0.00000 0.00003 -0.00001 0.00002 3.10155 D74 -1.09363 0.00000 0.00003 -0.00001 0.00002 -1.09361 D75 0.98554 0.00000 0.00003 -0.00001 0.00002 0.98556 D76 1.05437 0.00000 -0.00004 -0.00003 -0.00007 1.05430 D77 3.13425 0.00000 -0.00004 -0.00002 -0.00006 3.13418 D78 -1.06213 0.00000 -0.00002 -0.00003 -0.00005 -1.06218 D79 -0.99154 0.00000 -0.00006 -0.00001 -0.00007 -0.99161 D80 1.08834 0.00000 -0.00006 -0.00001 -0.00007 1.08828 D81 -3.10804 0.00000 -0.00004 -0.00001 -0.00005 -3.10809 D82 -3.10225 0.00000 -0.00002 -0.00002 -0.00004 -3.10229 D83 -1.02237 0.00000 -0.00002 -0.00002 -0.00004 -1.02241 D84 1.06443 0.00000 0.00000 -0.00003 -0.00002 1.06441 D85 -1.09764 0.00000 0.00003 -0.00001 0.00002 -1.09762 D86 1.01276 0.00000 0.00003 -0.00001 0.00002 1.01278 D87 3.10360 0.00000 0.00003 -0.00001 0.00002 3.10362 D88 3.13550 0.00000 0.00004 -0.00002 0.00002 3.13551 D89 -1.03729 0.00000 0.00004 -0.00002 0.00002 -1.03727 D90 1.05355 0.00000 0.00004 -0.00002 0.00002 1.05356 D91 1.02880 0.00000 0.00001 -0.00001 0.00000 1.02881 D92 3.13920 0.00000 0.00002 -0.00001 0.00001 3.13921 D93 -1.05315 0.00000 0.00001 -0.00001 0.00000 -1.05314 D94 1.09513 0.00000 -0.00002 0.00002 -0.00001 1.09513 D95 -3.10562 0.00000 -0.00003 0.00002 0.00000 -3.10563 D96 -1.01747 0.00000 -0.00002 0.00001 -0.00001 -1.01748 D97 -1.03453 0.00000 -0.00003 0.00002 0.00000 -1.03454 D98 1.04790 0.00000 -0.00003 0.00003 0.00000 1.04790 D99 3.13605 0.00000 -0.00003 0.00002 -0.00001 3.13605 D100 -3.13677 0.00000 -0.00002 0.00002 0.00000 -3.13677 D101 -1.05434 0.00000 -0.00002 0.00002 0.00001 -1.05434 D102 1.03381 0.00000 -0.00001 0.00002 0.00000 1.03381 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001557 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-3.363539D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5221 -DE/DX = 0.0 ! ! R2 R(1,4) 2.5055 -DE/DX = 0.0 ! ! R3 R(1,9) 2.0974 -DE/DX = 0.0 ! ! R4 R(1,10) 2.0835 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5073 -DE/DX = 0.0 ! ! R6 R(2,4) 2.5266 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0979 -DE/DX = 0.0 ! ! R8 R(2,11) 2.0764 -DE/DX = 0.0 ! ! R9 R(5,6) 1.1001 -DE/DX = 0.0 ! ! R10 R(5,7) 1.1 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0986 -DE/DX = 0.0 ! ! R12 R(9,40) 1.1 -DE/DX = 0.0 ! ! R13 R(9,41) 1.0998 -DE/DX = 0.0 ! ! R14 R(9,42) 1.0985 -DE/DX = 0.0 ! ! R15 R(10,12) 1.45 -DE/DX = 0.0 ! ! R16 R(10,33) 1.4516 -DE/DX = 0.0 ! ! R17 R(11,19) 1.4519 -DE/DX = 0.0 ! ! R18 R(11,26) 1.4495 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0956 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R21 R(12,15) 1.5214 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0942 -DE/DX = 0.0 ! ! R23 R(15,17) 1.0951 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0935 -DE/DX = 0.0 ! ! R25 R(19,20) 1.092 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0953 -DE/DX = 0.0 ! ! R27 R(19,22) 1.5209 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0933 -DE/DX = 0.0 ! ! R29 R(22,24) 1.0951 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0942 -DE/DX = 0.0 ! ! R31 R(26,27) 1.0924 -DE/DX = 0.0 ! ! R32 R(26,28) 1.0954 -DE/DX = 0.0 ! ! R33 R(26,29) 1.5218 -DE/DX = 0.0 ! ! R34 R(29,30) 1.0944 -DE/DX = 0.0 ! ! R35 R(29,31) 1.0932 -DE/DX = 0.0 ! ! R36 R(29,32) 1.0955 -DE/DX = 0.0 ! ! R37 R(33,34) 1.0953 -DE/DX = 0.0 ! ! R38 R(33,35) 1.0937 -DE/DX = 0.0 ! ! R39 R(33,36) 1.5213 -DE/DX = 0.0 ! ! R40 R(36,37) 1.0947 -DE/DX = 0.0 ! ! R41 R(36,38) 1.0951 -DE/DX = 0.0 ! ! R42 R(36,39) 1.0933 -DE/DX = 0.0 ! ! A1 A(3,1,4) 86.5806 -DE/DX = 0.0 ! ! A2 A(3,1,9) 122.9686 -DE/DX = 0.0 ! ! A3 A(3,1,10) 101.9853 -DE/DX = 0.0 ! ! A4 A(4,1,9) 129.1293 -DE/DX = 0.0 ! ! A5 A(4,1,10) 98.6127 -DE/DX = 0.0 ! ! A6 A(9,1,10) 111.8822 -DE/DX = 0.0 ! ! A7 A(3,2,4) 86.446 -DE/DX = 0.0 ! ! A8 A(3,2,5) 127.8652 -DE/DX = 0.0 ! ! A9 A(3,2,11) 99.8261 -DE/DX = 0.0 ! ! A10 A(4,2,5) 124.2814 -DE/DX = 0.0 ! ! A11 A(4,2,11) 103.2877 -DE/DX = 0.0 ! ! A12 A(5,2,11) 110.1768 -DE/DX = 0.0 ! ! A13 A(1,3,2) 90.9778 -DE/DX = 0.0 ! ! A14 A(1,4,2) 90.916 -DE/DX = 0.0 ! ! A15 A(2,5,6) 113.3504 -DE/DX = 0.0 ! ! A16 A(2,5,7) 113.4333 -DE/DX = 0.0 ! ! A17 A(2,5,8) 111.8638 -DE/DX = 0.0 ! ! A18 A(6,5,7) 106.3345 -DE/DX = 0.0 ! ! A19 A(6,5,8) 105.554 -DE/DX = 0.0 ! ! A20 A(7,5,8) 105.6571 -DE/DX = 0.0 ! ! A21 A(1,9,40) 113.4066 -DE/DX = 0.0 ! ! A22 A(1,9,41) 112.8504 -DE/DX = 0.0 ! ! A23 A(1,9,42) 112.2546 -DE/DX = 0.0 ! ! A24 A(40,9,41) 106.1849 -DE/DX = 0.0 ! ! A25 A(40,9,42) 105.5898 -DE/DX = 0.0 ! ! A26 A(41,9,42) 105.9361 -DE/DX = 0.0 ! ! A27 A(1,10,12) 126.8918 -DE/DX = 0.0 ! ! A28 A(1,10,33) 117.0494 -DE/DX = 0.0 ! ! A29 A(12,10,33) 115.5364 -DE/DX = 0.0 ! ! A30 A(2,11,19) 118.7589 -DE/DX = 0.0 ! ! A31 A(2,11,26) 125.6587 -DE/DX = 0.0 ! ! A32 A(19,11,26) 115.5402 -DE/DX = 0.0 ! ! A33 A(10,12,13) 108.2842 -DE/DX = 0.0 ! ! A34 A(10,12,14) 105.394 -DE/DX = 0.0 ! ! A35 A(10,12,15) 111.9082 -DE/DX = 0.0 ! ! A36 A(13,12,14) 108.4516 -DE/DX = 0.0 ! ! A37 A(13,12,15) 111.7353 -DE/DX = 0.0 ! ! A38 A(14,12,15) 110.8029 -DE/DX = 0.0 ! ! A39 A(12,15,16) 111.952 -DE/DX = 0.0 ! ! A40 A(12,15,17) 109.5429 -DE/DX = 0.0 ! ! A41 A(12,15,18) 110.6861 -DE/DX = 0.0 ! ! A42 A(16,15,17) 107.8874 -DE/DX = 0.0 ! ! A43 A(16,15,18) 108.5374 -DE/DX = 0.0 ! ! A44 A(17,15,18) 108.1182 -DE/DX = 0.0 ! ! A45 A(11,19,20) 105.3319 -DE/DX = 0.0 ! ! A46 A(11,19,21) 108.3487 -DE/DX = 0.0 ! ! A47 A(11,19,22) 111.9278 -DE/DX = 0.0 ! ! A48 A(20,19,21) 108.286 -DE/DX = 0.0 ! ! A49 A(20,19,22) 110.7616 -DE/DX = 0.0 ! ! A50 A(21,19,22) 111.9023 -DE/DX = 0.0 ! ! A51 A(19,22,23) 110.511 -DE/DX = 0.0 ! ! A52 A(19,22,24) 109.5179 -DE/DX = 0.0 ! ! A53 A(19,22,25) 112.0308 -DE/DX = 0.0 ! ! A54 A(23,22,24) 108.2512 -DE/DX = 0.0 ! ! A55 A(23,22,25) 108.614 -DE/DX = 0.0 ! ! A56 A(24,22,25) 107.8051 -DE/DX = 0.0 ! ! A57 A(11,26,27) 105.1916 -DE/DX = 0.0 ! ! A58 A(11,26,28) 108.5022 -DE/DX = 0.0 ! ! A59 A(11,26,29) 111.7513 -DE/DX = 0.0 ! ! A60 A(27,26,28) 107.7235 -DE/DX = 0.0 ! ! A61 A(27,26,29) 111.571 -DE/DX = 0.0 ! ! A62 A(28,26,29) 111.7928 -DE/DX = 0.0 ! ! A63 A(26,29,30) 111.9149 -DE/DX = 0.0 ! ! A64 A(26,29,31) 110.4144 -DE/DX = 0.0 ! ! A65 A(26,29,32) 109.5845 -DE/DX = 0.0 ! ! A66 A(30,29,31) 108.454 -DE/DX = 0.0 ! ! A67 A(30,29,32) 107.6064 -DE/DX = 0.0 ! ! A68 A(31,29,32) 108.7745 -DE/DX = 0.0 ! ! A69 A(10,33,34) 108.5514 -DE/DX = 0.0 ! ! A70 A(10,33,35) 105.4019 -DE/DX = 0.0 ! ! A71 A(10,33,36) 111.6876 -DE/DX = 0.0 ! ! A72 A(34,33,35) 107.5263 -DE/DX = 0.0 ! ! A73 A(34,33,36) 112.0248 -DE/DX = 0.0 ! ! A74 A(35,33,36) 111.3373 -DE/DX = 0.0 ! ! A75 A(33,36,37) 111.6899 -DE/DX = 0.0 ! ! A76 A(33,36,38) 109.5862 -DE/DX = 0.0 ! ! A77 A(33,36,39) 110.6109 -DE/DX = 0.0 ! ! A78 A(37,36,38) 107.7413 -DE/DX = 0.0 ! ! A79 A(37,36,39) 108.5663 -DE/DX = 0.0 ! ! A80 A(38,36,39) 108.5504 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -17.0178 -DE/DX = 0.0 ! ! D2 D(9,1,3,2) 118.6078 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) -115.1051 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 16.8837 -DE/DX = 0.0 ! ! D5 D(9,1,4,2) -113.9719 -DE/DX = 0.0 ! ! D6 D(10,1,4,2) 118.4998 -DE/DX = 0.0 ! ! D7 D(3,1,9,40) 60.562 -DE/DX = 0.0 ! ! D8 D(3,1,9,41) -178.6401 -DE/DX = 0.0 ! ! D9 D(3,1,9,42) -59.0122 -DE/DX = 0.0 ! ! D10 D(4,1,9,40) 176.413 -DE/DX = 0.0 ! ! D11 D(4,1,9,41) -62.7891 -DE/DX = 0.0 ! ! D12 D(4,1,9,42) 56.8387 -DE/DX = 0.0 ! ! D13 D(10,1,9,40) -61.2578 -DE/DX = 0.0 ! ! D14 D(10,1,9,41) 59.5401 -DE/DX = 0.0 ! ! D15 D(10,1,9,42) 179.1679 -DE/DX = 0.0 ! ! D16 D(3,1,10,12) 107.0639 -DE/DX = 0.0 ! ! D17 D(3,1,10,33) -81.6429 -DE/DX = 0.0 ! ! D18 D(4,1,10,12) 18.7553 -DE/DX = 0.0 ! ! D19 D(4,1,10,33) -169.9516 -DE/DX = 0.0 ! ! D20 D(9,1,10,12) -119.7192 -DE/DX = 0.0 ! ! D21 D(9,1,10,33) 51.574 -DE/DX = 0.0 ! ! D22 D(4,2,3,1) 16.8739 -DE/DX = 0.0 ! ! D23 D(5,2,3,1) -114.9282 -DE/DX = 0.0 ! ! D24 D(11,2,3,1) 119.7566 -DE/DX = 0.0 ! ! D25 D(3,2,4,1) -16.9891 -DE/DX = 0.0 ! ! D26 D(5,2,4,1) 117.5944 -DE/DX = 0.0 ! ! D27 D(11,2,4,1) -116.2553 -DE/DX = 0.0 ! ! D28 D(3,2,5,6) 172.9102 -DE/DX = 0.0 ! ! D29 D(3,2,5,7) -65.6914 -DE/DX = 0.0 ! ! D30 D(3,2,5,8) 53.7054 -DE/DX = 0.0 ! ! D31 D(4,2,5,6) 57.1263 -DE/DX = 0.0 ! ! D32 D(4,2,5,7) 178.5247 -DE/DX = 0.0 ! ! D33 D(4,2,5,8) -62.0786 -DE/DX = 0.0 ! ! D34 D(11,2,5,6) -66.0245 -DE/DX = 0.0 ! ! D35 D(11,2,5,7) 55.3739 -DE/DX = 0.0 ! ! D36 D(11,2,5,8) 174.7706 -DE/DX = 0.0 ! ! D37 D(3,2,11,19) 141.2961 -DE/DX = 0.0 ! ! D38 D(3,2,11,26) -36.2307 -DE/DX = 0.0 ! ! D39 D(4,2,11,19) -130.0642 -DE/DX = 0.0 ! ! D40 D(4,2,11,26) 52.409 -DE/DX = 0.0 ! ! D41 D(5,2,11,19) 4.634 -DE/DX = 0.0 ! ! D42 D(5,2,11,26) -172.8927 -DE/DX = 0.0 ! ! D43 D(1,10,12,13) -150.6532 -DE/DX = 0.0 ! ! D44 D(1,10,12,14) -34.759 -DE/DX = 0.0 ! ! D45 D(1,10,12,15) 85.7566 -DE/DX = 0.0 ! ! D46 D(33,10,12,13) 37.9399 -DE/DX = 0.0 ! ! D47 D(33,10,12,14) 153.8341 -DE/DX = 0.0 ! ! D48 D(33,10,12,15) -85.6502 -DE/DX = 0.0 ! ! D49 D(1,10,33,34) -135.3041 -DE/DX = 0.0 ! ! D50 D(1,10,33,35) -20.3475 -DE/DX = 0.0 ! ! D51 D(1,10,33,36) 100.6981 -DE/DX = 0.0 ! ! D52 D(12,10,33,34) 36.9849 -DE/DX = 0.0 ! ! D53 D(12,10,33,35) 151.9415 -DE/DX = 0.0 ! ! D54 D(12,10,33,36) -87.0129 -DE/DX = 0.0 ! ! D55 D(2,11,19,20) 26.951 -DE/DX = 0.0 ! ! D56 D(2,11,19,21) 142.6534 -DE/DX = 0.0 ! ! D57 D(2,11,19,22) -93.4864 -DE/DX = 0.0 ! ! D58 D(26,11,19,20) -155.2761 -DE/DX = 0.0 ! ! D59 D(26,11,19,21) -39.5736 -DE/DX = 0.0 ! ! D60 D(26,11,19,22) 84.2866 -DE/DX = 0.0 ! ! D61 D(2,11,26,27) 24.0537 -DE/DX = 0.0 ! ! D62 D(2,11,26,28) 139.1099 -DE/DX = 0.0 ! ! D63 D(2,11,26,29) -97.1785 -DE/DX = 0.0 ! ! D64 D(19,11,26,27) -153.5433 -DE/DX = 0.0 ! ! D65 D(19,11,26,28) -38.4871 -DE/DX = 0.0 ! ! D66 D(19,11,26,29) 85.2244 -DE/DX = 0.0 ! ! D67 D(10,12,15,16) 60.3909 -DE/DX = 0.0 ! ! D68 D(10,12,15,17) -179.9744 -DE/DX = 0.0 ! ! D69 D(10,12,15,18) -60.8466 -DE/DX = 0.0 ! ! D70 D(13,12,15,16) -61.2343 -DE/DX = 0.0 ! ! D71 D(13,12,15,17) 58.4004 -DE/DX = 0.0 ! ! D72 D(13,12,15,18) 177.5282 -DE/DX = 0.0 ! ! D73 D(14,12,15,16) 177.7046 -DE/DX = 0.0 ! ! D74 D(14,12,15,17) -62.6606 -DE/DX = 0.0 ! ! D75 D(14,12,15,18) 56.4672 -DE/DX = 0.0 ! ! D76 D(11,19,22,23) 60.4109 -DE/DX = 0.0 ! ! D77 D(11,19,22,24) 179.5791 -DE/DX = 0.0 ! ! D78 D(11,19,22,25) -60.8557 -DE/DX = 0.0 ! ! D79 D(20,19,22,23) -56.8109 -DE/DX = 0.0 ! ! D80 D(20,19,22,24) 62.3574 -DE/DX = 0.0 ! ! D81 D(20,19,22,25) -178.0774 -DE/DX = 0.0 ! ! D82 D(21,19,22,23) -177.746 -DE/DX = 0.0 ! ! D83 D(21,19,22,24) -58.5777 -DE/DX = 0.0 ! ! D84 D(21,19,22,25) 60.9874 -DE/DX = 0.0 ! ! D85 D(11,26,29,30) -62.8899 -DE/DX = 0.0 ! ! D86 D(11,26,29,31) 58.0269 -DE/DX = 0.0 ! ! D87 D(11,26,29,32) 177.823 -DE/DX = 0.0 ! ! D88 D(27,26,29,30) 179.6508 -DE/DX = 0.0 ! ! D89 D(27,26,29,31) -59.4325 -DE/DX = 0.0 ! ! D90 D(27,26,29,32) 60.3637 -DE/DX = 0.0 ! ! D91 D(28,26,29,30) 58.9461 -DE/DX = 0.0 ! ! D92 D(28,26,29,31) 179.8629 -DE/DX = 0.0 ! ! D93 D(28,26,29,32) -60.341 -DE/DX = 0.0 ! ! D94 D(10,33,36,37) 62.7465 -DE/DX = 0.0 ! ! D95 D(10,33,36,38) -177.9392 -DE/DX = 0.0 ! ! D96 D(10,33,36,39) -58.2967 -DE/DX = 0.0 ! ! D97 D(34,33,36,37) -59.2743 -DE/DX = 0.0 ! ! D98 D(34,33,36,38) 60.04 -DE/DX = 0.0 ! ! D99 D(34,33,36,39) 179.6825 -DE/DX = 0.0 ! ! D100 D(35,33,36,37) -179.7239 -DE/DX = 0.0 ! ! D101 D(35,33,36,38) -60.4095 -DE/DX = 0.0 ! ! D102 D(35,33,36,39) 59.233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.238189 -2.402645 0.220914 2 12 0 -2.959557 -0.128147 -0.312168 3 17 0 -0.458485 0.042368 -0.357393 4 17 0 -2.632215 -2.291412 0.951438 5 6 0 -4.296023 0.115969 -1.910773 6 1 0 -5.335964 -0.132157 -1.651484 7 1 0 -4.313444 1.139238 -2.314035 8 1 0 -4.041234 -0.533002 -2.759787 9 6 0 0.697921 -3.793724 -1.039188 10 8 0 0.664496 -2.323861 2.097038 11 8 0 -3.381097 1.242600 1.189468 12 6 0 0.041548 -2.607470 3.375325 13 1 0 0.544002 -2.008587 4.142964 14 1 0 -0.987322 -2.255167 3.280793 15 6 0 0.076076 -4.091941 3.706724 16 1 0 1.099682 -4.474092 3.766177 17 1 0 -0.403326 -4.262033 4.676531 18 1 0 -0.467096 -4.668692 2.953084 19 6 0 -4.542933 2.101371 1.045357 20 1 0 -5.237408 1.543924 0.413395 21 1 0 -5.002128 2.228581 2.031584 22 6 0 -4.187234 3.436011 0.408756 23 1 0 -3.767939 3.284632 -0.589487 24 1 0 -5.090477 4.047617 0.312225 25 1 0 -3.465364 3.997787 1.009284 26 6 0 -2.581125 1.467577 2.377114 27 1 0 -1.574701 1.136084 2.111390 28 1 0 -2.537701 2.545390 2.567970 29 6 0 -3.123795 0.702971 3.575779 30 1 0 -4.129730 1.034961 3.850713 31 1 0 -3.159715 -0.368215 3.360353 32 1 0 -2.472633 0.866891 4.441333 33 6 0 2.103768 -2.138236 2.129816 34 1 0 2.528382 -2.834664 2.860774 35 1 0 2.458440 -2.442050 1.140794 36 6 0 2.477735 -0.695054 2.432743 37 1 0 2.129624 -0.386363 3.423626 38 1 0 3.567243 -0.586238 2.412946 39 1 0 2.047267 -0.021267 1.687022 40 1 0 1.754623 -3.561449 -1.237978 41 1 0 0.679648 -4.816282 -0.634780 42 1 0 0.217584 -3.850817 -2.025498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.586553 0.000000 3 Cl 2.522114 2.507286 0.000000 4 Cl 2.505474 2.526572 3.447414 0.000000 5 C 5.230060 2.097921 4.140665 4.093408 0.000000 6 H 5.886282 2.727837 5.049251 4.329878 1.100125 7 H 5.964781 2.728872 4.460076 5.025853 1.100001 8 H 5.181052 2.706431 4.351854 4.341719 1.098592 9 C 2.097441 5.228973 4.064200 4.160449 6.401940 10 O 2.083479 4.874340 3.589478 3.490236 6.828035 11 O 4.909560 2.076428 3.517811 3.620320 3.423140 12 C 3.173407 5.362022 4.604874 3.622724 7.360331 13 H 4.018654 5.971531 5.046247 4.511561 8.036624 14 H 3.153698 4.617715 4.335289 2.851820 6.597132 15 C 3.886303 6.409230 5.821968 4.262434 8.269101 16 H 4.318527 7.210933 6.311111 5.158866 9.077999 17 H 4.830851 6.964945 6.623542 4.767349 8.815474 18 H 3.556982 6.122971 5.757900 3.787583 7.823731 19 C 6.284640 3.052984 4.784341 4.791263 3.569523 20 H 6.372178 2.917339 5.068224 4.667582 2.885657 21 H 6.886357 3.901210 5.579555 5.216660 4.528123 22 C 7.051252 3.837988 5.099742 5.959527 4.051510 23 H 6.742478 3.518160 4.638818 5.895471 3.473485 24 H 8.072108 4.729450 6.160014 6.828978 4.585928 25 H 7.211222 4.361813 5.153103 6.344407 4.928005 26 C 5.011704 3.149887 3.743575 4.020592 4.811829 27 H 4.228803 3.064269 2.921822 3.769821 4.962260 28 H 5.939653 3.952336 4.375615 5.100662 5.390076 29 C 5.406172 3.979179 4.796886 4.011875 5.641005 30 H 6.335351 4.477913 5.671987 4.659732 5.836688 31 H 4.746609 3.685798 4.613769 3.127269 5.413909 32 H 5.787447 4.880878 5.269194 4.709534 6.651157 33 C 3.032916 5.970009 4.184063 4.882783 7.897160 34 H 3.848300 6.892769 5.249313 5.529235 8.834388 35 H 2.849480 6.067943 4.114043 5.096402 7.840810 36 C 3.896703 6.117194 4.117042 5.554656 8.087502 37 H 4.464225 6.318434 4.601981 5.693508 8.366427 38 H 4.752436 7.087680 4.927110 6.593701 9.001033 39 H 3.611613 5.392261 3.234575 5.252827 7.293854 40 H 2.728093 5.904928 4.319811 5.064670 7.112410 41 H 2.720345 5.943610 4.997876 4.456399 7.121276 42 H 2.711328 5.185363 4.289118 4.406273 6.010091 6 7 8 9 10 6 H 0.000000 7 H 1.760956 0.000000 8 H 1.750811 1.751907 0.000000 9 C 7.084473 7.146546 6.004361 0.000000 10 O 7.406787 7.498700 6.995699 3.463745 0.000000 11 O 3.712475 3.626912 4.380086 6.853456 5.469017 12 C 7.766184 8.085332 7.655855 4.618003 1.450006 13 H 8.465850 8.671587 8.417227 5.483165 2.073579 14 H 6.909791 7.340788 6.984327 4.885636 2.033346 15 C 8.583733 9.103991 8.451866 4.795759 2.462404 16 H 9.466837 9.888396 9.195075 4.869892 2.756611 17 H 9.023889 9.660785 9.079585 5.839649 3.398609 18 H 8.092470 8.733211 7.906660 4.249832 2.740720 19 C 3.590334 3.501983 4.655185 8.158678 6.914190 20 H 2.661331 2.907981 3.976624 8.113484 7.254439 21 H 4.387427 4.532699 5.613100 8.842419 7.269088 22 C 4.277381 3.564364 5.080752 8.844793 7.717882 23 H 3.906532 2.806129 4.399912 8.381484 7.636693 24 H 4.624600 3.994959 5.614289 9.839640 8.769322 25 H 5.256925 4.464862 5.921619 9.068452 7.629035 26 C 5.135941 5.011548 5.702805 7.078457 4.998750 27 H 5.469438 5.204335 5.709465 6.276462 4.121339 28 H 5.727418 5.381868 6.334201 7.979048 5.846832 29 C 5.737195 6.024575 6.519870 7.491575 5.069471 30 H 5.752507 6.168366 6.794486 8.398426 6.110783 31 H 5.469031 5.983493 6.185494 6.780223 4.477176 32 H 6.805819 7.006979 7.501755 7.861925 5.051554 33 C 8.583251 8.465828 8.015362 3.841827 1.451564 34 H 9.461076 9.454159 8.946966 4.413625 2.078048 35 H 8.595648 8.403563 7.816953 3.111072 2.036322 36 C 8.834685 8.486262 8.335801 4.982349 2.460396 37 H 9.030857 8.761355 8.737024 5.794532 2.767732 38 H 9.797596 9.350232 9.200485 5.517083 3.397805 39 H 8.103705 7.603544 7.556840 4.846070 2.717004 40 H 7.887170 7.750857 6.714115 1.100040 3.720528 41 H 7.691704 7.951043 6.719291 1.099775 3.698002 42 H 6.694043 6.746414 5.448358 1.098541 4.418894 11 12 13 14 15 11 O 0.000000 12 C 5.596026 0.000000 13 H 5.890650 1.095623 0.000000 14 H 4.726327 1.091616 1.774569 0.000000 15 C 6.837101 1.521404 2.179363 2.164710 0.000000 16 H 7.706969 2.180984 2.555281 3.084609 1.094232 17 H 7.164336 2.151425 2.502028 2.513294 1.095118 18 H 6.822397 2.164634 3.084524 2.490608 1.093458 19 C 1.451937 6.972761 7.236286 6.051361 8.171612 20 H 2.034448 7.339923 7.743044 6.381089 8.416775 21 H 2.075828 7.115595 7.291851 6.146803 8.279085 22 C 2.463823 7.950270 8.122349 7.132850 9.258643 23 H 2.735731 8.059081 8.307051 7.307549 9.362035 24 H 3.399950 8.944856 9.115895 8.085380 10.220974 25 H 2.762358 7.843851 7.872198 7.099287 9.233725 26 C 1.449507 4.947812 4.996836 4.149177 6.303715 27 H 2.030849 4.268957 4.301762 3.634984 5.709852 28 H 2.075776 5.818618 5.719808 5.094815 7.223763 29 C 2.460057 4.584604 4.596410 3.660890 5.766065 30 H 2.772325 5.558135 5.585014 4.585246 6.632848 31 H 2.712282 3.906734 4.125630 2.878577 4.945346 32 H 3.397217 4.419125 4.178217 3.646951 5.623663 33 C 6.511378 2.454431 2.549989 3.300494 3.227250 34 H 7.371518 2.549652 2.502834 3.587814 2.882738 35 H 6.905013 3.295734 3.586919 4.060517 3.870632 36 C 6.294930 3.237407 2.896471 3.893553 4.350842 37 H 6.165471 3.048888 2.379760 3.637057 4.246000 38 H 7.288413 4.176372 3.762449 4.927732 5.113909 39 H 5.595718 3.682625 3.498700 4.091350 4.953300 40 H 7.439556 5.012711 5.729879 5.444623 5.248716 41 H 7.518482 4.622441 5.543319 4.966871 4.442704 42 H 7.016367 5.544889 6.445951 5.670505 5.739036 16 17 18 19 20 16 H 0.000000 17 H 1.769956 0.000000 18 H 1.775889 1.771922 0.000000 19 C 9.081777 8.415146 8.129306 0.000000 20 H 9.360362 8.674781 8.234227 1.091979 0.000000 21 H 9.228582 8.382888 8.305905 1.095302 1.772752 22 C 10.089276 9.580801 9.273578 1.520870 2.163996 23 H 10.142157 9.798149 9.311323 2.161814 2.489011 24 H 11.084556 10.491275 10.213904 2.150619 2.510041 25 H 10.010636 9.541981 9.374210 2.181478 3.084909 26 C 7.126098 6.546645 6.515724 2.454376 3.304218 27 H 6.431542 6.090299 5.969143 3.298273 4.057701 28 H 7.996210 7.439261 7.515230 2.556649 3.596324 29 C 6.684010 5.767484 6.024994 3.220638 3.895540 30 H 7.596287 6.528876 6.837564 3.029519 3.647074 31 H 5.930040 4.948922 5.090203 3.656686 4.081378 32 H 6.460912 5.535632 6.072870 4.164460 4.932204 33 C 3.023590 4.157138 3.700044 7.957949 8.390308 34 H 2.355560 3.732193 3.513555 8.812700 9.244955 35 H 3.587207 4.899335 4.098913 8.346916 8.697308 36 C 4.237712 5.104746 4.973186 7.683398 8.283370 37 H 4.229380 4.796502 5.030180 7.507863 8.189058 38 H 4.799531 5.865211 5.764900 8.652658 9.276727 39 H 5.004843 5.738177 5.433553 6.953278 7.558997 40 H 5.128687 6.334744 4.871039 8.771566 8.813646 41 H 4.434179 5.448857 3.769558 8.829051 8.749997 42 H 5.891526 6.743280 5.091561 8.217130 8.050364 21 22 23 24 25 21 H 0.000000 22 C 2.180713 0.000000 23 H 3.083582 1.093258 0.000000 24 H 2.504574 1.095093 1.773228 0.000000 25 H 2.556722 1.094222 1.776572 1.769001 0.000000 26 C 2.561205 3.213838 3.675722 4.149364 3.009119 27 H 3.598218 3.874784 4.089166 4.906597 3.602580 28 H 2.541944 2.859435 3.468356 3.723135 2.323686 29 C 2.870568 4.316300 4.942604 5.070038 4.190391 30 H 2.344149 4.197072 4.990719 4.745527 4.158537 31 H 3.450140 4.923399 5.414283 5.702500 4.968191 32 H 3.749591 5.079558 5.729959 5.832637 4.750471 33 C 8.341013 8.579684 8.442692 9.660516 8.361913 34 H 9.112222 9.509640 9.433649 10.578654 9.275526 35 H 8.846942 8.902386 8.634614 9.989417 8.751014 36 C 8.040953 8.098397 7.998763 9.179725 7.705155 37 H 7.722539 7.975129 8.022626 9.026121 7.506911 38 H 9.027888 8.962543 8.820608 10.042000 8.511234 39 H 7.407734 7.242634 7.065981 8.330263 6.855744 40 H 9.479882 9.326406 8.819754 10.351638 9.457299 41 H 9.435157 9.637212 9.241639 10.618846 9.877848 42 H 8.981336 8.855839 8.298262 9.799272 9.185564 26 27 28 29 30 26 C 0.000000 27 H 1.092422 0.000000 28 H 1.095442 1.766911 0.000000 29 C 1.521811 2.175250 2.180296 0.000000 30 H 2.181015 3.092514 2.541924 1.094400 0.000000 31 H 2.161401 2.516961 3.082834 1.093223 1.774905 32 H 2.152578 2.511450 2.516163 1.095475 1.767215 33 C 5.917032 4.924698 6.608446 6.122963 7.203275 34 H 6.697034 5.758795 7.395668 6.706206 7.764305 35 H 6.496991 5.478260 7.202278 6.854317 7.926995 36 C 5.502012 4.458539 5.972718 5.885417 6.975828 37 H 5.169472 4.214480 5.577746 5.367328 6.432891 38 H 6.482428 5.431107 6.863051 6.912614 7.996178 39 H 4.910693 3.825991 5.327826 5.552640 6.629666 40 H 7.560338 6.661043 8.378709 8.071957 9.035894 41 H 7.693571 6.932114 8.648882 7.915626 8.802659 42 H 7.449905 6.722746 8.342841 7.954627 8.792032 31 32 33 34 35 31 H 0.000000 32 H 1.779350 0.000000 33 C 5.687833 5.942840 0.000000 34 H 6.219919 6.419489 1.095267 0.000000 35 H 6.386775 6.793978 1.093737 1.765607 0.000000 36 C 5.722597 5.565990 1.521311 2.182592 2.172902 37 H 5.289748 4.877207 2.177998 2.543618 3.089546 38 H 6.796843 6.534986 2.151887 2.516983 2.508357 39 H 5.480244 5.366987 2.163519 3.086158 2.515476 40 H 7.449302 8.350716 3.672802 4.233992 2.721575 41 H 7.105427 8.246348 4.104027 4.423067 3.457418 42 H 7.248590 8.444758 4.874142 5.499819 4.126920 36 37 38 39 40 36 C 0.000000 37 H 1.094678 0.000000 38 H 1.095108 1.768664 0.000000 39 H 1.093340 1.776478 1.776650 0.000000 40 H 4.713100 5.652642 5.046456 4.601539 0.000000 41 H 5.443100 6.180395 5.959875 5.500302 1.758984 42 H 5.911264 6.734338 6.448060 5.638795 1.751117 41 42 41 H 0.000000 42 H 1.754915 0.000000 Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 1.742647 -1.304557 0.014898 2 12 0 -1.834281 -1.136596 0.216745 3 17 0 -0.143789 -0.988190 -1.628979 4 17 0 0.088098 -0.707706 1.799173 5 6 0 -3.297425 -2.611739 0.507321 6 1 0 -3.833599 -2.511853 1.462735 7 1 0 -4.066496 -2.625952 -0.279019 8 1 0 -2.864317 -3.621311 0.516723 9 6 0 3.070697 -2.925773 -0.069951 10 8 0 2.737545 0.521662 -0.111543 11 8 0 -2.725635 0.729638 0.031785 12 6 0 2.740052 1.581851 0.877654 13 1 0 2.871408 2.537080 0.357392 14 1 0 1.743504 1.565105 1.322893 15 6 0 3.809377 1.366205 1.938179 16 1 0 4.814373 1.339339 1.506202 17 1 0 3.776759 2.186188 2.663331 18 1 0 3.636918 0.429778 2.475779 19 6 0 -4.161521 0.839425 0.216984 20 1 0 -4.430805 0.015560 0.881176 21 1 0 -4.371321 1.781290 0.735211 22 6 0 -4.913615 0.737305 -1.100959 23 1 0 -4.719363 -0.226429 -1.579180 24 1 0 -5.989871 0.817247 -0.915187 25 1 0 -4.633906 1.534788 -1.796017 26 6 0 -2.045263 1.959721 -0.321854 27 1 0 -1.154046 1.646397 -0.870439 28 1 0 -2.681726 2.522620 -1.013267 29 6 0 -1.685360 2.779070 0.909018 30 1 0 -2.574623 3.101194 1.459618 31 1 0 -1.052955 2.195979 1.583707 32 1 0 -1.140110 3.679082 0.604476 33 6 0 3.665200 0.693006 -1.214781 34 1 0 4.583199 1.150281 -0.830351 35 1 0 3.914678 -0.319577 -1.544471 36 6 0 3.051699 1.507374 -2.343856 37 1 0 2.804161 2.523767 -2.021380 38 1 0 3.765402 1.584188 -3.170893 39 1 0 2.141239 1.027979 -2.713498 40 1 0 3.642086 -2.973938 -1.008718 41 1 0 3.813682 -2.912095 0.740784 42 1 0 2.553768 -3.891711 0.010924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4490781 0.1998400 0.1816184 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20249 -19.20180 -10.26182 -10.26079 -10.25979 Alpha occ. eigenvalues -- -10.25940 -10.19545 -10.19543 -10.19451 -10.19360 Alpha occ. eigenvalues -- -10.09832 -10.09716 -1.07244 -1.07143 -0.79984 Alpha occ. eigenvalues -- -0.79854 -0.76274 -0.75879 -0.75831 -0.75058 Alpha occ. eigenvalues -- -0.67156 -0.67117 -0.61777 -0.61604 -0.61361 Alpha occ. eigenvalues -- -0.61195 -0.53003 -0.52886 -0.52622 -0.52502 Alpha occ. eigenvalues -- -0.46611 -0.46426 -0.45027 -0.44959 -0.44006 Alpha occ. eigenvalues -- -0.43949 -0.40986 -0.40925 -0.40347 -0.40146 Alpha occ. eigenvalues -- -0.39747 -0.39714 -0.37751 -0.37644 -0.36150 Alpha occ. eigenvalues -- -0.35826 -0.34083 -0.33470 -0.33305 -0.33110 Alpha occ. eigenvalues -- -0.32981 -0.32726 -0.31822 -0.30702 -0.30413 Alpha occ. eigenvalues -- -0.29731 -0.29044 -0.28045 -0.21233 -0.20946 Alpha virt. eigenvalues -- 0.02344 0.04083 0.04282 0.05269 0.06296 Alpha virt. eigenvalues -- 0.06992 0.07208 0.08004 0.08102 0.09502 Alpha virt. eigenvalues -- 0.10522 0.11054 0.11560 0.13167 0.13283 Alpha virt. eigenvalues -- 0.13799 0.13978 0.14512 0.14637 0.14816 Alpha virt. eigenvalues -- 0.15089 0.15592 0.16355 0.16855 0.17021 Alpha virt. eigenvalues -- 0.18110 0.19068 0.19136 0.19766 0.20046 Alpha virt. eigenvalues -- 0.20435 0.20649 0.21071 0.21926 0.22250 Alpha virt. eigenvalues -- 0.22573 0.22962 0.23347 0.23853 0.23990 Alpha virt. eigenvalues -- 0.26222 0.27462 0.27852 0.28475 0.30902 Alpha virt. eigenvalues -- 0.32854 0.36053 0.39045 0.47696 0.48796 Alpha virt. eigenvalues -- 0.49340 0.49710 0.50956 0.52764 0.52927 Alpha virt. eigenvalues -- 0.53274 0.53865 0.54645 0.55647 0.56047 Alpha virt. eigenvalues -- 0.56493 0.57820 0.58237 0.59947 0.63559 Alpha virt. eigenvalues -- 0.64208 0.64968 0.65095 0.65641 0.65921 Alpha virt. eigenvalues -- 0.66484 0.68112 0.68243 0.69899 0.71163 Alpha virt. eigenvalues -- 0.72829 0.74369 0.75452 0.76230 0.77199 Alpha virt. eigenvalues -- 0.78887 0.81177 0.82193 0.83408 0.84516 Alpha virt. eigenvalues -- 0.84914 0.85605 0.86174 0.86997 0.87760 Alpha virt. eigenvalues -- 0.87963 0.88163 0.88690 0.89832 0.90432 Alpha virt. eigenvalues -- 0.91734 0.92593 0.93066 0.93680 0.94103 Alpha virt. eigenvalues -- 0.94536 0.95567 0.96015 0.96812 0.98333 Alpha virt. eigenvalues -- 0.98854 0.99809 1.00619 1.01683 1.02836 Alpha virt. eigenvalues -- 1.04696 1.04974 1.06463 1.08143 1.10252 Alpha virt. eigenvalues -- 1.11193 1.12080 1.13874 1.19134 1.22466 Alpha virt. eigenvalues -- 1.23752 1.24881 1.25888 1.26509 1.29853 Alpha virt. eigenvalues -- 1.34072 1.35455 1.36985 1.44858 1.46774 Alpha virt. eigenvalues -- 1.49251 1.50532 1.51713 1.52557 1.57393 Alpha virt. eigenvalues -- 1.57829 1.59347 1.59386 1.61398 1.62505 Alpha virt. eigenvalues -- 1.63075 1.63475 1.65299 1.65696 1.65860 Alpha virt. eigenvalues -- 1.66489 1.75755 1.76017 1.80536 1.81162 Alpha virt. eigenvalues -- 1.83574 1.83844 1.85097 1.85601 1.90225 Alpha virt. eigenvalues -- 1.90704 1.91970 1.92376 1.96151 1.96273 Alpha virt. eigenvalues -- 2.01303 2.01768 2.02675 2.02782 2.02843 Alpha virt. eigenvalues -- 2.02936 2.03285 2.04006 2.04785 2.05107 Alpha virt. eigenvalues -- 2.06538 2.07135 2.10845 2.10908 2.11118 Alpha virt. eigenvalues -- 2.11190 2.11304 2.11560 2.15151 2.15324 Alpha virt. eigenvalues -- 2.15657 2.16980 2.17428 2.17840 2.18110 Alpha virt. eigenvalues -- 2.19550 2.23219 2.23656 2.24021 2.24418 Alpha virt. eigenvalues -- 2.27284 2.27856 2.30352 2.30628 2.32463 Alpha virt. eigenvalues -- 2.32737 2.33185 2.33779 2.34395 2.34558 Alpha virt. eigenvalues -- 2.40608 2.41278 2.41391 2.41566 2.46214 Alpha virt. eigenvalues -- 2.46480 2.57208 2.57272 2.60100 2.60393 Alpha virt. eigenvalues -- 2.65925 2.66062 2.66297 2.66635 2.70234 Alpha virt. eigenvalues -- 2.70409 2.73946 2.74507 2.74866 2.75076 Alpha virt. eigenvalues -- 2.76364 2.76589 2.78718 2.78920 2.80522 Alpha virt. eigenvalues -- 2.80724 2.84537 2.84589 2.85565 2.85580 Alpha virt. eigenvalues -- 2.85754 2.85921 2.86263 2.86714 2.88246 Alpha virt. eigenvalues -- 2.88581 2.90293 2.90499 2.95890 2.96516 Alpha virt. eigenvalues -- 3.17281 3.17866 3.19079 3.19657 3.21989 Alpha virt. eigenvalues -- 3.23113 3.26751 3.27673 3.29627 3.30385 Alpha virt. eigenvalues -- 3.38161 3.38342 3.38826 3.38945 3.44122 Alpha virt. eigenvalues -- 3.44370 3.45671 3.46031 3.48153 3.48659 Alpha virt. eigenvalues -- 3.48778 3.49967 3.50650 3.51210 3.51348 Alpha virt. eigenvalues -- 3.51847 5.14579 5.67147 7.06793 9.82734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.465732 -0.021168 0.142043 0.145621 -0.002630 0.000495 2 Mg -0.021168 0.449857 0.147199 0.135584 0.337286 -0.009895 3 Cl 0.142043 0.147199 7.293976 -0.030123 -0.002849 0.000014 4 Cl 0.145621 0.135584 -0.030123 7.304778 -0.003489 -0.000133 5 C -0.002630 0.337286 -0.002849 -0.003489 5.303608 0.369110 6 H 0.000495 -0.009895 0.000014 -0.000133 0.369110 0.612286 7 H 0.000696 -0.010037 -0.000087 0.000019 0.368013 -0.034576 8 H -0.001889 -0.012736 -0.000105 -0.000101 0.373168 -0.028365 9 C 0.344813 -0.001178 -0.004016 -0.002611 0.000000 0.000000 10 O 0.085702 -0.001234 -0.004011 -0.004230 0.000000 0.000000 11 O -0.000968 0.080610 -0.003860 -0.003503 -0.006621 0.000121 12 C -0.009687 -0.000151 -0.000058 -0.004524 0.000000 0.000000 13 H 0.001525 0.000255 -0.000019 0.000191 0.000000 0.000000 14 H -0.006485 0.001929 -0.000087 0.010085 0.000000 0.000000 15 C 0.003052 -0.000426 -0.000002 -0.000612 0.000000 0.000000 16 H 0.000136 0.000060 0.000000 0.000001 0.000000 0.000000 17 H -0.000578 -0.000016 0.000000 -0.000005 0.000000 0.000000 18 H 0.005196 0.000146 -0.000002 0.001032 0.000000 0.000000 19 C 0.000088 -0.010118 -0.000024 0.000001 -0.001341 -0.001024 20 H 0.000053 0.002378 -0.000009 -0.000050 0.004967 0.000876 21 H -0.000045 0.003164 -0.000006 -0.000006 0.000102 -0.000011 22 C -0.000045 -0.000643 0.000005 -0.000003 -0.001191 0.000069 23 H 0.000025 0.007307 -0.000080 -0.000001 0.001243 -0.000137 24 H 0.000004 -0.000160 0.000000 0.000000 0.000009 -0.000009 25 H -0.000018 -0.000062 -0.000002 0.000000 0.000004 0.000000 26 C 0.000218 -0.010538 -0.005480 0.001277 0.000127 -0.000004 27 H 0.002109 -0.002892 0.010749 -0.000516 0.000015 0.000001 28 H -0.000259 0.003268 0.000059 0.000006 -0.000009 0.000000 29 C 0.000567 -0.000557 0.000075 -0.003468 -0.000009 0.000000 30 H -0.000114 0.000129 -0.000003 0.000043 0.000000 0.000000 31 H 0.000054 0.004217 -0.000043 0.007110 -0.000006 0.000000 32 H 0.000057 -0.000336 -0.000002 0.000031 0.000000 0.000000 33 C -0.012432 -0.000028 0.000386 0.000070 0.000000 0.000000 34 H 0.000711 -0.000045 -0.000006 -0.000006 0.000000 0.000000 35 H 0.000960 0.000015 -0.000367 0.000005 0.000000 0.000000 36 C 0.002154 -0.000044 -0.002105 -0.000008 0.000000 0.000000 37 H -0.000748 0.000089 0.000018 0.000000 0.000000 0.000000 38 H -0.000346 -0.000014 0.000025 0.000000 0.000000 0.000000 39 H 0.003912 0.000288 0.005742 -0.000012 0.000000 0.000000 40 H -0.014920 0.000559 -0.000133 0.000018 0.000000 0.000000 41 H -0.011386 0.000942 0.000023 -0.000052 0.000000 0.000000 42 H -0.015177 -0.002993 -0.000123 -0.000077 0.000000 0.000000 7 8 9 10 11 12 1 Mg 0.000696 -0.001889 0.344813 0.085702 -0.000968 -0.009687 2 Mg -0.010037 -0.012736 -0.001178 -0.001234 0.080610 -0.000151 3 Cl -0.000087 -0.000105 -0.004016 -0.004011 -0.003860 -0.000058 4 Cl 0.000019 -0.000101 -0.002611 -0.004230 -0.003503 -0.004524 5 C 0.368013 0.373168 0.000000 0.000000 -0.006621 0.000000 6 H -0.034576 -0.028365 0.000000 0.000000 0.000121 0.000000 7 H 0.615686 -0.028288 0.000000 0.000000 0.000046 0.000000 8 H -0.028288 0.593423 0.000000 0.000000 0.000055 0.000000 9 C 0.000000 0.000000 5.291844 -0.005859 0.000000 0.000078 10 O 0.000000 0.000000 -0.005859 8.318385 0.000000 0.216748 11 O 0.000046 0.000055 0.000000 0.000000 8.326050 0.000000 12 C 0.000000 0.000000 0.000078 0.216748 0.000000 4.719000 13 H 0.000000 0.000000 -0.000009 -0.035582 0.000000 0.382948 14 H 0.000000 0.000000 -0.000009 -0.030943 -0.000005 0.391490 15 C 0.000000 0.000000 -0.000030 -0.043260 0.000000 0.379160 16 H 0.000000 0.000000 -0.000004 -0.001956 0.000000 -0.031711 17 H 0.000000 0.000000 0.000001 0.003084 0.000000 -0.025235 18 H 0.000000 0.000000 -0.000060 -0.001179 0.000000 -0.029413 19 C 0.000096 0.000073 0.000000 0.000000 0.208685 0.000000 20 H -0.000925 -0.000100 0.000000 0.000000 -0.030700 0.000000 21 H 0.000004 -0.000001 0.000000 0.000000 -0.035498 0.000000 22 C -0.000295 0.000020 0.000000 0.000000 -0.041710 0.000000 23 H 0.000527 -0.000033 0.000000 0.000000 -0.001365 0.000000 24 H -0.000031 0.000000 0.000000 0.000000 0.003052 0.000000 25 H 0.000005 0.000000 0.000000 0.000000 -0.001884 0.000000 26 C -0.000009 0.000000 0.000000 -0.000004 0.212653 -0.000019 27 H 0.000000 0.000000 0.000000 -0.000009 -0.030498 0.000095 28 H 0.000001 0.000000 0.000000 0.000000 -0.034775 0.000000 29 C 0.000000 0.000000 0.000000 0.000003 -0.042860 -0.000036 30 H 0.000000 0.000000 0.000000 0.000000 -0.001669 0.000003 31 H 0.000000 0.000000 0.000000 -0.000012 -0.000826 -0.000259 32 H 0.000000 0.000000 0.000000 0.000000 0.003130 0.000001 33 C 0.000000 0.000000 -0.002356 0.206852 0.000000 -0.027949 34 H 0.000000 0.000000 0.000019 -0.034429 0.000000 -0.002452 35 H 0.000000 0.000000 0.004137 -0.033937 0.000000 0.004438 36 C 0.000000 0.000000 -0.000001 -0.042246 0.000000 -0.006054 37 H 0.000000 0.000000 -0.000001 -0.001658 0.000000 0.000794 38 H 0.000000 0.000000 0.000001 0.003091 0.000000 0.000134 39 H 0.000000 0.000000 -0.000007 -0.000963 0.000000 -0.000077 40 H 0.000000 0.000000 0.366497 -0.000126 0.000000 0.000002 41 H 0.000000 0.000000 0.367813 -0.000256 0.000000 -0.000023 42 H 0.000000 0.000000 0.370206 0.000046 0.000000 0.000001 13 14 15 16 17 18 1 Mg 0.001525 -0.006485 0.003052 0.000136 -0.000578 0.005196 2 Mg 0.000255 0.001929 -0.000426 0.000060 -0.000016 0.000146 3 Cl -0.000019 -0.000087 -0.000002 0.000000 0.000000 -0.000002 4 Cl 0.000191 0.010085 -0.000612 0.000001 -0.000005 0.001032 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000009 -0.000009 -0.000030 -0.000004 0.000001 -0.000060 10 O -0.035582 -0.030943 -0.043260 -0.001956 0.003084 -0.001179 11 O 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000 12 C 0.382948 0.391490 0.379160 -0.031711 -0.025235 -0.029413 13 H 0.625240 -0.032829 -0.047817 -0.005088 0.000059 0.004630 14 H -0.032829 0.561702 -0.042466 0.004605 -0.000498 -0.005760 15 C -0.047817 -0.042466 4.941196 0.385626 0.365717 0.389044 16 H -0.005088 0.004605 0.385626 0.587266 -0.027857 -0.029939 17 H 0.000059 -0.000498 0.365717 -0.027857 0.595657 -0.024906 18 H 0.004630 -0.005760 0.389044 -0.029939 -0.024906 0.543375 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 27 H -0.000004 -0.000013 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 29 C -0.000005 0.000162 0.000001 0.000000 0.000000 0.000000 30 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 31 H 0.000012 0.001551 -0.000004 0.000000 0.000001 0.000000 32 H 0.000020 0.000064 0.000000 0.000000 0.000000 0.000000 33 C -0.002675 0.004311 -0.006369 0.000737 0.000165 -0.000134 34 H -0.001525 -0.000064 0.002850 0.003149 -0.000368 -0.000021 35 H -0.000138 -0.000269 0.000022 -0.000286 0.000002 -0.000020 36 C 0.002380 -0.000011 0.000032 0.000043 0.000008 -0.000004 37 H 0.003088 -0.000223 0.000053 -0.000012 0.000000 -0.000001 38 H -0.000352 0.000001 0.000007 0.000001 -0.000001 0.000000 39 H -0.000033 -0.000023 -0.000002 0.000000 0.000000 0.000001 40 H 0.000000 0.000000 -0.000003 -0.000001 0.000000 -0.000002 41 H -0.000001 -0.000004 -0.000001 -0.000013 -0.000001 -0.000121 42 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000001 19 20 21 22 23 24 1 Mg 0.000088 0.000053 -0.000045 -0.000045 0.000025 0.000004 2 Mg -0.010118 0.002378 0.003164 -0.000643 0.007307 -0.000160 3 Cl -0.000024 -0.000009 -0.000006 0.000005 -0.000080 0.000000 4 Cl 0.000001 -0.000050 -0.000006 -0.000003 -0.000001 0.000000 5 C -0.001341 0.004967 0.000102 -0.001191 0.001243 0.000009 6 H -0.001024 0.000876 -0.000011 0.000069 -0.000137 -0.000009 7 H 0.000096 -0.000925 0.000004 -0.000295 0.000527 -0.000031 8 H 0.000073 -0.000100 -0.000001 0.000020 -0.000033 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.208685 -0.030700 -0.035498 -0.041710 -0.001365 0.003052 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.721098 0.393671 0.384358 0.376424 -0.029012 -0.024970 20 H 0.393671 0.551059 -0.034153 -0.040326 -0.006422 -0.000826 21 H 0.384358 -0.034153 0.620023 -0.047548 0.004591 0.000269 22 C 0.376424 -0.040326 -0.047548 4.951760 0.387415 0.366364 23 H -0.029012 -0.006422 0.004591 0.387415 0.539347 -0.024910 24 H -0.024970 -0.000826 0.000269 0.366364 -0.024910 0.592647 25 H -0.031872 0.004589 -0.005029 0.384697 -0.029568 -0.027956 26 C -0.028293 0.004326 -0.002241 -0.006669 -0.000067 0.000168 27 H 0.004268 -0.000228 -0.000011 -0.000025 -0.000001 0.000003 28 H -0.002813 0.000010 -0.001603 0.002794 -0.000019 -0.000379 29 C -0.006495 -0.000079 0.002463 0.000003 -0.000003 0.000007 30 H 0.000646 -0.000214 0.003104 0.000043 -0.000001 -0.000001 31 H -0.000089 -0.000016 -0.000024 0.000001 0.000001 0.000000 32 H 0.000161 0.000003 -0.000353 0.000007 0.000000 -0.000001 33 C 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 25 26 27 28 29 30 1 Mg -0.000018 0.000218 0.002109 -0.000259 0.000567 -0.000114 2 Mg -0.000062 -0.010538 -0.002892 0.003268 -0.000557 0.000129 3 Cl -0.000002 -0.005480 0.010749 0.000059 0.000075 -0.000003 4 Cl 0.000000 0.001277 -0.000516 0.000006 -0.003468 0.000043 5 C 0.000004 0.000127 0.000015 -0.000009 -0.000009 0.000000 6 H 0.000000 -0.000004 0.000001 0.000000 0.000000 0.000000 7 H 0.000005 -0.000009 0.000000 0.000001 0.000000 0.000000 8 H 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 O 0.000000 -0.000004 -0.000009 0.000000 0.000003 0.000000 11 O -0.001884 0.212653 -0.030498 -0.034775 -0.042860 -0.001669 12 C 0.000000 -0.000019 0.000095 0.000000 -0.000036 0.000003 13 H 0.000000 0.000000 -0.000004 0.000000 -0.000005 0.000000 14 H 0.000000 -0.000006 -0.000013 0.000001 0.000162 -0.000003 15 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C -0.031872 -0.028293 0.004268 -0.002813 -0.006495 0.000646 20 H 0.004589 0.004326 -0.000228 0.000010 -0.000079 -0.000214 21 H -0.005029 -0.002241 -0.000011 -0.001603 0.002463 0.003104 22 C 0.384697 -0.006669 -0.000025 0.002794 0.000003 0.000043 23 H -0.029568 -0.000067 -0.000001 -0.000019 -0.000003 -0.000001 24 H -0.027956 0.000168 0.000003 -0.000379 0.000007 -0.000001 25 H 0.590751 0.000540 -0.000227 0.003242 0.000045 -0.000013 26 C 0.000540 4.724263 0.390358 0.386270 0.372872 -0.030878 27 H -0.000227 0.390358 0.560968 -0.034138 -0.040504 0.004453 28 H 0.003242 0.386270 -0.034138 0.616553 -0.047903 -0.005373 29 C 0.000045 0.372872 -0.040504 -0.047903 4.968440 0.383131 30 H -0.000013 -0.030878 0.004453 -0.005373 0.383131 0.589596 31 H -0.000001 -0.029032 -0.005899 0.004524 0.384899 -0.027876 32 H 0.000000 -0.025937 -0.000949 0.000486 0.363707 -0.028264 33 C 0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 -0.000002 0.000017 0.000000 0.000000 0.000000 37 H 0.000000 -0.000002 0.000019 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000020 0.000109 0.000000 0.000000 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 31 32 33 34 35 36 1 Mg 0.000054 0.000057 -0.012432 0.000711 0.000960 0.002154 2 Mg 0.004217 -0.000336 -0.000028 -0.000045 0.000015 -0.000044 3 Cl -0.000043 -0.000002 0.000386 -0.000006 -0.000367 -0.002105 4 Cl 0.007110 0.000031 0.000070 -0.000006 0.000005 -0.000008 5 C -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 -0.002356 0.000019 0.004137 -0.000001 10 O -0.000012 0.000000 0.206852 -0.034429 -0.033937 -0.042246 11 O -0.000826 0.003130 0.000000 0.000000 0.000000 0.000000 12 C -0.000259 0.000001 -0.027949 -0.002452 0.004438 -0.006054 13 H 0.000012 0.000020 -0.002675 -0.001525 -0.000138 0.002380 14 H 0.001551 0.000064 0.004311 -0.000064 -0.000269 -0.000011 15 C -0.000004 0.000000 -0.006369 0.002850 0.000022 0.000032 16 H 0.000000 0.000000 0.000737 0.003149 -0.000286 0.000043 17 H 0.000001 0.000000 0.000165 -0.000368 0.000002 0.000008 18 H 0.000000 0.000000 -0.000134 -0.000021 -0.000020 -0.000004 19 C -0.000089 0.000161 0.000000 0.000000 0.000000 0.000000 20 H -0.000016 0.000003 0.000000 0.000000 0.000000 0.000000 21 H -0.000024 -0.000353 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000007 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 25 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 26 C -0.029032 -0.025937 0.000000 0.000000 0.000000 -0.000002 27 H -0.005899 -0.000949 -0.000008 0.000000 0.000000 0.000017 28 H 0.004524 0.000486 0.000000 0.000000 0.000000 0.000000 29 C 0.384899 0.363707 0.000000 0.000000 0.000000 0.000000 30 H -0.027876 -0.028264 0.000000 0.000000 0.000000 0.000000 31 H 0.536187 -0.024784 0.000000 0.000000 0.000000 0.000000 32 H -0.024784 0.605067 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.730153 0.385256 0.392111 0.378549 34 H 0.000000 0.000000 0.385256 0.614287 -0.032091 -0.046710 35 H 0.000000 0.000000 0.392111 -0.032091 0.566114 -0.044750 36 C 0.000000 0.000000 0.378549 -0.046710 -0.044750 4.953111 37 H 0.000000 0.000001 -0.031726 -0.005352 0.004590 0.382942 38 H 0.000000 0.000000 -0.026438 0.000492 -0.000581 0.366123 39 H -0.000001 0.000000 -0.028743 0.004370 -0.005553 0.386612 40 H 0.000000 0.000000 -0.000668 0.000019 0.001197 -0.000022 41 H 0.000000 0.000000 0.000093 0.000003 -0.000403 -0.000002 42 H 0.000000 0.000000 0.000052 0.000000 -0.000058 0.000000 37 38 39 40 41 42 1 Mg -0.000748 -0.000346 0.003912 -0.014920 -0.011386 -0.015177 2 Mg 0.000089 -0.000014 0.000288 0.000559 0.000942 -0.002993 3 Cl 0.000018 0.000025 0.005742 -0.000133 0.000023 -0.000123 4 Cl 0.000000 0.000000 -0.000012 0.000018 -0.000052 -0.000077 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C -0.000001 0.000001 -0.000007 0.366497 0.367813 0.370206 10 O -0.001658 0.003091 -0.000963 -0.000126 -0.000256 0.000046 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000794 0.000134 -0.000077 0.000002 -0.000023 0.000001 13 H 0.003088 -0.000352 -0.000033 0.000000 -0.000001 0.000000 14 H -0.000223 0.000001 -0.000023 0.000000 -0.000004 0.000000 15 C 0.000053 0.000007 -0.000002 -0.000003 -0.000001 0.000001 16 H -0.000012 0.000001 0.000000 -0.000001 -0.000013 0.000000 17 H 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.000000 18 H -0.000001 0.000000 0.000001 -0.000002 -0.000121 0.000001 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C -0.000002 0.000000 -0.000020 0.000000 0.000000 0.000000 27 H 0.000019 0.000000 0.000109 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 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 -0.000001 0.000000 0.000000 0.000000 32 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 33 C -0.031726 -0.026438 -0.028743 -0.000668 0.000093 0.000052 34 H -0.005352 0.000492 0.004370 0.000019 0.000003 0.000000 35 H 0.004590 -0.000581 -0.005553 0.001197 -0.000403 -0.000058 36 C 0.382942 0.366123 0.386612 -0.000022 -0.000002 0.000000 37 H 0.597404 -0.028190 -0.028571 0.000000 0.000000 0.000000 38 H -0.028190 0.593445 -0.023582 0.000000 0.000000 0.000000 39 H -0.028571 -0.023582 0.531724 -0.000010 0.000001 0.000000 40 H 0.000000 0.000000 -0.000010 0.619873 -0.032621 -0.026799 41 H 0.000000 0.000000 0.000001 -0.032621 0.606716 -0.026796 42 H 0.000000 0.000000 0.000000 -0.026799 -0.026796 0.598839 Mulliken charges: 1 1 Mg 0.892972 2 Mg 0.909991 3 Cl -0.546714 4 Cl -0.552341 5 C -0.739508 6 H 0.091183 7 H 0.089158 8 H 0.104879 9 C -0.729268 10 O -0.592016 11 O -0.597658 12 C 0.042755 13 H 0.105730 14 H 0.143797 15 C -0.325770 16 H 0.115245 17 H 0.114771 18 H 0.148135 19 C 0.046482 20 H 0.152114 21 H 0.108452 22 C -0.331148 23 H 0.151162 24 H 0.116718 25 H 0.112760 26 C 0.046128 27 H 0.142758 28 H 0.110057 29 C -0.334455 30 H 0.113261 31 H 0.150314 32 H 0.107889 33 C 0.040789 34 H 0.111913 35 H 0.144864 36 C -0.330010 37 H 0.107488 38 H 0.116184 39 H 0.154836 40 H 0.087141 41 H 0.096089 42 H 0.102876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.892972 2 Mg 0.909991 3 Cl -0.546714 4 Cl -0.552341 5 C -0.454287 9 C -0.443162 10 O -0.592016 11 O -0.597658 12 C 0.292281 15 C 0.052381 19 C 0.307048 22 C 0.049492 26 C 0.298943 29 C 0.037009 33 C 0.297565 36 C 0.048498 Electronic spatial extent (au): = 6327.2727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3823 Y= 9.4716 Z= -0.7470 Tot= 9.5087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.4672 YY= -127.3786 ZZ= -128.4858 XY= 0.6122 XZ= -0.6240 YZ= 0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.9766 YY= -8.9347 ZZ= -10.0419 XY= 0.6122 XZ= -0.6240 YZ= 0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.8395 YYY= 58.5546 ZZZ= -5.2275 XYY= -5.1346 XXY= 96.1722 XXZ= -14.4559 XZZ= 14.6233 YZZ= 17.6544 YYZ= 0.9613 XYZ= -3.0231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5440.1158 YYYY= -2223.1212 ZZZZ= -1319.4708 XXXY= -13.2730 XXXZ= -14.7282 YYYX= 14.7102 YYYZ= 9.1020 ZZZX= -14.3629 ZZZY= 1.5935 XXYY= -1461.4292 XXZZ= -1115.0815 YYZZ= -574.6953 XXYZ= 19.3237 YYXZ= 22.9600 ZZXY= 8.0037 N-N= 9.452363275484D+02 E-N=-3.224786113028D+03 KE= 5.553643491624D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|Gen|C10H26Cl2Mg2O2|JS4211|1 8-Nov-2013|0||# opt=maxcycle=50 b3lyp/gen geom=connectivity gfinput ps eudo=read||Mg2 L=Et2O Opt3||0,1|Mg,-0.2381885999,-2.4026454367,0.22091 39573|Mg,-2.959557006,-0.1281474412,-0.3121684703|Cl,-0.4584848173,0.0 423675156,-0.3573934245|Cl,-2.6322146857,-2.2914115959,0.9514378661|C, -4.2960231767,0.1159689172,-1.910773422|H,-5.3359643973,-0.1321568169, -1.6514837879|H,-4.313443771,1.1392375201,-2.3140351839|H,-4.041234019 6,-0.5330024798,-2.7597865427|C,0.6979210036,-3.7937244658,-1.03918815 65|O,0.6644955073,-2.3238613968,2.0970375193|O,-3.3810965993,1.2425995 577,1.1894680512|C,0.0415475429,-2.607470275,3.3753250593|H,0.54400237 93,-2.0085874785,4.1429637228|H,-0.9873219282,-2.255167295,3.280792676 4|C,0.0760763053,-4.0919411479,3.7067238015|H,1.0996819776,-4.47409223 17,3.7661769348|H,-0.403325554,-4.262033383,4.6765311549|H,-0.46709605 21,-4.6686918073,2.9530841265|C,-4.5429331026,2.1013710484,1.045357443 7|H,-5.2374078029,1.543923989,0.4133948959|H,-5.002128117,2.2285812442 ,2.0315840563|C,-4.187234373,3.4360108999,0.408755959|H,-3.7679387401, 3.2846321276,-0.5894865662|H,-5.0904769717,4.0476173348,0.3122250718|H ,-3.4653641781,3.9977865143,1.0092840585|C,-2.5811254987,1.4675767471, 2.3771140677|H,-1.5747014165,1.1360843705,2.1113897954|H,-2.5377010639 ,2.5453895914,2.5679697702|C,-3.1237951195,0.7029705849,3.5757785105|H ,-4.1297301394,1.0349613788,3.8507126533|H,-3.1597146147,-0.368215106, 3.360353129|H,-2.472633208,0.8668914389,4.4413325451|C,2.1037682636,-2 .1382356225,2.1298156118|H,2.528381873,-2.8346643865,2.8607736955|H,2. 4584398459,-2.4420503518,1.1407935774|C,2.4777345595,-0.6950542453,2.4 327434336|H,2.1296243091,-0.3863627539,3.4236264511|H,3.5672430174,-0. 5862381028,2.4129457159|H,2.0472674188,-0.0212669845,1.6870219717|H,1. 754622715,-3.5614491595,-1.2379783233|H,0.679648083,-4.8162824358,-0.6 347795631|H,0.2175835819,-3.8508170505,-2.0254984931||Version=EM64W-G0 9RevD.01|State=1-A|HF=-579.0039206|RMSD=2.300e-009|RMSF=3.421e-006|Dip ole=0.5048269,1.4191759,3.4243709|Quadrupole=4.3345281,1.1835489,-5.51 80769,-10.2184994,3.4039001,-2.9411458|PG=C01 [X(C10H26Cl2Mg2O2)]||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 1 hours 43 minutes 0.0 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:20:55 2013.