Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83413/Gau-16873.inp" -scrdir="/home/scan-user-1/run/83413/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16874. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5768210.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput opt=maxcycle=50 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; ------------- JSMg3Et2OFREQ ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg -0.18922 -0.11408 -0.02274 Mg 3.33852 -0.55366 0.35289 Cl 1.22452 -0.53279 -1.8277 Cl 0.82693 -0.71219 1.99425 C 3.55522 1.56589 0.38552 H 4.50784 1.85846 0.85475 H 3.5769 2.00855 -0.62258 H 2.77972 2.10552 0.95152 O -1.94682 -1.13338 -0.13732 C -2.41282 -1.98069 0.96159 H -2.64079 -2.96855 0.55211 H -1.56087 -2.07815 1.63796 C -3.61105 -1.36408 1.66223 H -4.44824 -1.19565 0.97735 H -3.95505 -2.03932 2.45236 H -3.34316 -0.41201 2.13061 C -2.58937 -1.38575 -1.4268 H -3.66337 -1.50263 -1.24558 H -2.44574 -0.46542 -1.99984 C -1.99469 -2.58098 -2.15453 H -2.14272 -3.51281 -1.6012 H -2.49167 -2.68819 -3.12478 H -0.9249 -2.43846 -2.32852 O -0.76491 1.81916 -0.1563 C -1.83804 2.38405 0.64952 H -2.62199 1.62126 0.66233 H -2.23291 3.25355 0.11409 C 0.11412 2.78837 -0.82366 H 1.10357 2.32856 -0.8532 H 0.17348 3.67365 -0.18341 C -0.39695 3.11488 -2.21357 H 0.26486 3.8567 -2.67237 H -0.39321 2.22303 -2.84636 H -1.40835 3.53398 -2.18861 C -1.3764 2.73973 2.05414 H -2.2222 3.13885 2.62463 H -0.98163 1.86388 2.57733 H -0.59358 3.50379 2.03377 C 4.16639 -2.4992 0.34437 H 4.43564 -2.83202 -0.66859 H 5.08298 -2.58286 0.94709 H 3.47436 -3.25579 0.74184 Add virtual bond connecting atoms H29 and H7 Dist= 4.73D+00. Add virtual bond connecting atoms H29 and H8 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3306 estimate D2E/DX2 ! ! R2 R(1,4) 2.3363 estimate D2E/DX2 ! ! R3 R(1,9) 2.035 estimate D2E/DX2 ! ! R4 R(1,24) 2.0216 estimate D2E/DX2 ! ! R5 R(2,5) 2.1308 estimate D2E/DX2 ! ! R6 R(2,39) 2.1144 estimate D2E/DX2 ! ! R7 R(5,6) 1.1015 estimate D2E/DX2 ! ! R8 R(5,7) 1.1012 estimate D2E/DX2 ! ! R9 R(5,8) 1.1013 estimate D2E/DX2 ! ! R10 R(7,29) 2.5046 estimate D2E/DX2 ! ! R11 R(8,29) 2.4731 estimate D2E/DX2 ! ! R12 R(9,10) 1.4638 estimate D2E/DX2 ! ! R13 R(9,17) 1.4626 estimate D2E/DX2 ! ! R14 R(10,11) 1.0934 estimate D2E/DX2 ! ! R15 R(10,12) 1.0922 estimate D2E/DX2 ! ! R16 R(10,13) 1.5188 estimate D2E/DX2 ! ! R17 R(13,14) 1.0947 estimate D2E/DX2 ! ! R18 R(13,15) 1.0948 estimate D2E/DX2 ! ! R19 R(13,16) 1.0943 estimate D2E/DX2 ! ! R20 R(17,18) 1.0954 estimate D2E/DX2 ! ! R21 R(17,19) 1.0936 estimate D2E/DX2 ! ! R22 R(17,20) 1.5205 estimate D2E/DX2 ! ! R23 R(20,21) 1.0938 estimate D2E/DX2 ! ! R24 R(20,22) 1.0954 estimate D2E/DX2 ! ! R25 R(20,23) 1.0932 estimate D2E/DX2 ! ! R26 R(24,25) 1.456 estimate D2E/DX2 ! ! R27 R(24,28) 1.4688 estimate D2E/DX2 ! ! R28 R(25,26) 1.0939 estimate D2E/DX2 ! ! R29 R(25,27) 1.0948 estimate D2E/DX2 ! ! R30 R(25,35) 1.5207 estimate D2E/DX2 ! ! R31 R(28,29) 1.0915 estimate D2E/DX2 ! ! R32 R(28,30) 1.0941 estimate D2E/DX2 ! ! R33 R(28,31) 1.5165 estimate D2E/DX2 ! ! R34 R(31,32) 1.0949 estimate D2E/DX2 ! ! R35 R(31,33) 1.0935 estimate D2E/DX2 ! ! R36 R(31,34) 1.0951 estimate D2E/DX2 ! ! R37 R(35,36) 1.0955 estimate D2E/DX2 ! ! R38 R(35,37) 1.0939 estimate D2E/DX2 ! ! R39 R(35,38) 1.0941 estimate D2E/DX2 ! ! R40 R(39,40) 1.0997 estimate D2E/DX2 ! ! R41 R(39,41) 1.1002 estimate D2E/DX2 ! ! R42 R(39,42) 1.0997 estimate D2E/DX2 ! ! A1 A(3,1,4) 111.0248 estimate D2E/DX2 ! ! A2 A(3,1,9) 112.9737 estimate D2E/DX2 ! ! A3 A(3,1,24) 107.0606 estimate D2E/DX2 ! ! A4 A(4,1,9) 107.2189 estimate D2E/DX2 ! ! A5 A(4,1,24) 115.1959 estimate D2E/DX2 ! ! A6 A(9,1,24) 103.2572 estimate D2E/DX2 ! ! A7 A(5,2,39) 151.1062 estimate D2E/DX2 ! ! A8 A(2,5,6) 111.0192 estimate D2E/DX2 ! ! A9 A(2,5,7) 112.819 estimate D2E/DX2 ! ! A10 A(2,5,8) 115.0648 estimate D2E/DX2 ! ! A11 A(6,5,7) 105.4368 estimate D2E/DX2 ! ! A12 A(6,5,8) 105.0644 estimate D2E/DX2 ! ! A13 A(7,5,8) 106.7007 estimate D2E/DX2 ! ! A14 A(5,7,29) 96.6735 estimate D2E/DX2 ! ! A15 A(5,8,29) 98.4178 estimate D2E/DX2 ! ! A16 A(1,9,10) 121.5081 estimate D2E/DX2 ! ! A17 A(1,9,17) 121.0297 estimate D2E/DX2 ! ! A18 A(10,9,17) 114.9684 estimate D2E/DX2 ! ! A19 A(9,10,11) 107.9513 estimate D2E/DX2 ! ! A20 A(9,10,12) 105.5598 estimate D2E/DX2 ! ! A21 A(9,10,13) 111.2518 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.2969 estimate D2E/DX2 ! ! A23 A(11,10,13) 112.028 estimate D2E/DX2 ! ! A24 A(12,10,13) 111.4661 estimate D2E/DX2 ! ! A25 A(10,13,14) 112.16 estimate D2E/DX2 ! ! A26 A(10,13,15) 109.2944 estimate D2E/DX2 ! ! A27 A(10,13,16) 110.9473 estimate D2E/DX2 ! ! A28 A(14,13,15) 107.8266 estimate D2E/DX2 ! ! A29 A(14,13,16) 108.7314 estimate D2E/DX2 ! ! A30 A(15,13,16) 107.7346 estimate D2E/DX2 ! ! A31 A(9,17,18) 107.6541 estimate D2E/DX2 ! ! A32 A(9,17,19) 105.014 estimate D2E/DX2 ! ! A33 A(9,17,20) 112.6918 estimate D2E/DX2 ! ! A34 A(18,17,19) 107.7726 estimate D2E/DX2 ! ! A35 A(18,17,20) 112.2577 estimate D2E/DX2 ! ! A36 A(19,17,20) 111.0616 estimate D2E/DX2 ! ! A37 A(17,20,21) 112.0016 estimate D2E/DX2 ! ! A38 A(17,20,22) 108.8707 estimate D2E/DX2 ! ! A39 A(17,20,23) 110.8822 estimate D2E/DX2 ! ! A40 A(21,20,22) 107.6557 estimate D2E/DX2 ! ! A41 A(21,20,23) 108.9066 estimate D2E/DX2 ! ! A42 A(22,20,23) 108.408 estimate D2E/DX2 ! ! A43 A(1,24,25) 122.9792 estimate D2E/DX2 ! ! A44 A(1,24,28) 119.3815 estimate D2E/DX2 ! ! A45 A(25,24,28) 115.8828 estimate D2E/DX2 ! ! A46 A(24,25,26) 105.3159 estimate D2E/DX2 ! ! A47 A(24,25,27) 107.6547 estimate D2E/DX2 ! ! A48 A(24,25,35) 112.221 estimate D2E/DX2 ! ! A49 A(26,25,27) 107.5209 estimate D2E/DX2 ! ! A50 A(26,25,35) 111.7054 estimate D2E/DX2 ! ! A51 A(27,25,35) 112.053 estimate D2E/DX2 ! ! A52 A(24,28,29) 106.0717 estimate D2E/DX2 ! ! A53 A(24,28,30) 107.4871 estimate D2E/DX2 ! ! A54 A(24,28,31) 110.9052 estimate D2E/DX2 ! ! A55 A(29,28,30) 107.9089 estimate D2E/DX2 ! ! A56 A(29,28,31) 111.8024 estimate D2E/DX2 ! ! A57 A(30,28,31) 112.3589 estimate D2E/DX2 ! ! A58 A(7,29,8) 41.5818 estimate D2E/DX2 ! ! A59 A(7,29,28) 161.1825 estimate D2E/DX2 ! ! A60 A(8,29,28) 129.2453 estimate D2E/DX2 ! ! A61 A(28,31,32) 109.0406 estimate D2E/DX2 ! ! A62 A(28,31,33) 110.7094 estimate D2E/DX2 ! ! A63 A(28,31,34) 111.8867 estimate D2E/DX2 ! ! A64 A(32,31,33) 107.9402 estimate D2E/DX2 ! ! A65 A(32,31,34) 107.9695 estimate D2E/DX2 ! ! A66 A(33,31,34) 109.1758 estimate D2E/DX2 ! ! A67 A(25,35,36) 109.38 estimate D2E/DX2 ! ! A68 A(25,35,37) 111.3489 estimate D2E/DX2 ! ! A69 A(25,35,38) 111.3053 estimate D2E/DX2 ! ! A70 A(36,35,37) 108.7392 estimate D2E/DX2 ! ! A71 A(36,35,38) 107.9196 estimate D2E/DX2 ! ! A72 A(37,35,38) 108.0495 estimate D2E/DX2 ! ! A73 A(2,39,40) 112.2135 estimate D2E/DX2 ! ! A74 A(2,39,41) 113.2016 estimate D2E/DX2 ! ! A75 A(2,39,42) 112.657 estimate D2E/DX2 ! ! A76 A(40,39,41) 106.1188 estimate D2E/DX2 ! ! A77 A(40,39,42) 106.1877 estimate D2E/DX2 ! ! A78 A(41,39,42) 105.8992 estimate D2E/DX2 ! ! D1 D(3,1,9,10) 126.4662 estimate D2E/DX2 ! ! D2 D(3,1,9,17) -34.717 estimate D2E/DX2 ! ! D3 D(4,1,9,10) 3.827 estimate D2E/DX2 ! ! D4 D(4,1,9,17) -157.3562 estimate D2E/DX2 ! ! D5 D(24,1,9,10) -118.2399 estimate D2E/DX2 ! ! D6 D(24,1,9,17) 80.5769 estimate D2E/DX2 ! ! D7 D(3,1,24,25) 168.4357 estimate D2E/DX2 ! ! D8 D(3,1,24,28) -27.2935 estimate D2E/DX2 ! ! D9 D(4,1,24,25) -67.5686 estimate D2E/DX2 ! ! D10 D(4,1,24,28) 96.7021 estimate D2E/DX2 ! ! D11 D(9,1,24,25) 48.9796 estimate D2E/DX2 ! ! D12 D(9,1,24,28) -146.7496 estimate D2E/DX2 ! ! D13 D(39,2,5,6) -25.6659 estimate D2E/DX2 ! ! D14 D(39,2,5,7) 92.4356 estimate D2E/DX2 ! ! D15 D(39,2,5,8) -144.8151 estimate D2E/DX2 ! ! D16 D(5,2,39,40) -84.7733 estimate D2E/DX2 ! ! D17 D(5,2,39,41) 35.3137 estimate D2E/DX2 ! ! D18 D(5,2,39,42) 155.4394 estimate D2E/DX2 ! ! D19 D(2,5,7,29) 88.7602 estimate D2E/DX2 ! ! D20 D(6,5,7,29) -149.9152 estimate D2E/DX2 ! ! D21 D(8,5,7,29) -38.5473 estimate D2E/DX2 ! ! D22 D(2,5,8,29) -86.6472 estimate D2E/DX2 ! ! D23 D(6,5,8,29) 150.945 estimate D2E/DX2 ! ! D24 D(7,5,8,29) 39.3193 estimate D2E/DX2 ! ! D25 D(5,7,29,8) 23.6091 estimate D2E/DX2 ! ! D26 D(5,7,29,28) 92.9901 estimate D2E/DX2 ! ! D27 D(5,8,29,7) -23.7077 estimate D2E/DX2 ! ! D28 D(5,8,29,28) 179.2354 estimate D2E/DX2 ! ! D29 D(1,9,10,11) -127.4001 estimate D2E/DX2 ! ! D30 D(1,9,10,12) -11.7565 estimate D2E/DX2 ! ! D31 D(1,9,10,13) 109.3001 estimate D2E/DX2 ! ! D32 D(17,9,10,11) 34.8488 estimate D2E/DX2 ! ! D33 D(17,9,10,12) 150.4925 estimate D2E/DX2 ! ! D34 D(17,9,10,13) -88.451 estimate D2E/DX2 ! ! D35 D(1,9,17,18) -154.1083 estimate D2E/DX2 ! ! D36 D(1,9,17,19) -39.4625 estimate D2E/DX2 ! ! D37 D(1,9,17,20) 81.5644 estimate D2E/DX2 ! ! D38 D(10,9,17,18) 43.55 estimate D2E/DX2 ! ! D39 D(10,9,17,19) 158.1958 estimate D2E/DX2 ! ! D40 D(10,9,17,20) -80.7773 estimate D2E/DX2 ! ! D41 D(9,10,13,14) 58.4212 estimate D2E/DX2 ! ! D42 D(9,10,13,15) 177.9465 estimate D2E/DX2 ! ! D43 D(9,10,13,16) -63.3948 estimate D2E/DX2 ! ! D44 D(11,10,13,14) -62.5156 estimate D2E/DX2 ! ! D45 D(11,10,13,15) 57.0098 estimate D2E/DX2 ! ! D46 D(11,10,13,16) 175.6684 estimate D2E/DX2 ! ! D47 D(12,10,13,14) 175.9505 estimate D2E/DX2 ! ! D48 D(12,10,13,15) -64.5242 estimate D2E/DX2 ! ! D49 D(12,10,13,16) 54.1345 estimate D2E/DX2 ! ! D50 D(9,17,20,21) 63.3216 estimate D2E/DX2 ! ! D51 D(9,17,20,22) -177.7439 estimate D2E/DX2 ! ! D52 D(9,17,20,23) -58.5622 estimate D2E/DX2 ! ! D53 D(18,17,20,21) -58.4349 estimate D2E/DX2 ! ! D54 D(18,17,20,22) 60.4996 estimate D2E/DX2 ! ! D55 D(18,17,20,23) 179.6813 estimate D2E/DX2 ! ! D56 D(19,17,20,21) -179.1675 estimate D2E/DX2 ! ! D57 D(19,17,20,22) -60.233 estimate D2E/DX2 ! ! D58 D(19,17,20,23) 58.9487 estimate D2E/DX2 ! ! D59 D(1,24,25,26) -41.3537 estimate D2E/DX2 ! ! D60 D(1,24,25,27) -155.8561 estimate D2E/DX2 ! ! D61 D(1,24,25,35) 80.3883 estimate D2E/DX2 ! ! D62 D(28,24,25,26) 153.8682 estimate D2E/DX2 ! ! D63 D(28,24,25,27) 39.3659 estimate D2E/DX2 ! ! D64 D(28,24,25,35) -84.3897 estimate D2E/DX2 ! ! D65 D(1,24,28,29) -18.2797 estimate D2E/DX2 ! ! D66 D(1,24,28,30) -133.5117 estimate D2E/DX2 ! ! D67 D(1,24,28,31) 103.3074 estimate D2E/DX2 ! ! D68 D(25,24,28,29) 147.0791 estimate D2E/DX2 ! ! D69 D(25,24,28,30) 31.8471 estimate D2E/DX2 ! ! D70 D(25,24,28,31) -91.3338 estimate D2E/DX2 ! ! D71 D(24,25,35,36) -178.7796 estimate D2E/DX2 ! ! D72 D(24,25,35,37) -58.5717 estimate D2E/DX2 ! ! D73 D(24,25,35,38) 62.0589 estimate D2E/DX2 ! ! D74 D(26,25,35,36) -60.7635 estimate D2E/DX2 ! ! D75 D(26,25,35,37) 59.4444 estimate D2E/DX2 ! ! D76 D(26,25,35,38) -179.9249 estimate D2E/DX2 ! ! D77 D(27,25,35,36) 59.9576 estimate D2E/DX2 ! ! D78 D(27,25,35,37) -179.8345 estimate D2E/DX2 ! ! D79 D(27,25,35,38) -59.2038 estimate D2E/DX2 ! ! D80 D(24,28,29,7) -130.8666 estimate D2E/DX2 ! ! D81 D(24,28,29,8) -77.5365 estimate D2E/DX2 ! ! D82 D(30,28,29,7) -15.9221 estimate D2E/DX2 ! ! D83 D(30,28,29,8) 37.408 estimate D2E/DX2 ! ! D84 D(31,28,29,7) 108.1232 estimate D2E/DX2 ! ! D85 D(31,28,29,8) 161.4533 estimate D2E/DX2 ! ! D86 D(24,28,31,32) 178.5873 estimate D2E/DX2 ! ! D87 D(24,28,31,33) -62.8034 estimate D2E/DX2 ! ! D88 D(24,28,31,34) 59.2229 estimate D2E/DX2 ! ! D89 D(29,28,31,32) -63.2503 estimate D2E/DX2 ! ! D90 D(29,28,31,33) 55.3591 estimate D2E/DX2 ! ! D91 D(29,28,31,34) 177.3854 estimate D2E/DX2 ! ! D92 D(30,28,31,32) 58.2605 estimate D2E/DX2 ! ! D93 D(30,28,31,33) 176.8699 estimate D2E/DX2 ! ! D94 D(30,28,31,34) -61.1038 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 -0.189215 -0.114079 -0.022736 2 12 0 3.338524 -0.553660 0.352894 3 17 0 1.224517 -0.532790 -1.827695 4 17 0 0.826934 -0.712192 1.994249 5 6 0 3.555215 1.565892 0.385523 6 1 0 4.507837 1.858463 0.854746 7 1 0 3.576896 2.008549 -0.622584 8 1 0 2.779722 2.105522 0.951523 9 8 0 -1.946823 -1.133377 -0.137316 10 6 0 -2.412821 -1.980689 0.961585 11 1 0 -2.640790 -2.968550 0.552110 12 1 0 -1.560867 -2.078154 1.637955 13 6 0 -3.611054 -1.364084 1.662230 14 1 0 -4.448237 -1.195653 0.977347 15 1 0 -3.955050 -2.039320 2.452359 16 1 0 -3.343164 -0.412013 2.130609 17 6 0 -2.589368 -1.385746 -1.426799 18 1 0 -3.663373 -1.502626 -1.245576 19 1 0 -2.445738 -0.465421 -1.999842 20 6 0 -1.994685 -2.580975 -2.154527 21 1 0 -2.142723 -3.512806 -1.601200 22 1 0 -2.491668 -2.688189 -3.124779 23 1 0 -0.924898 -2.438460 -2.328517 24 8 0 -0.764905 1.819164 -0.156297 25 6 0 -1.838042 2.384053 0.649521 26 1 0 -2.621993 1.621255 0.662330 27 1 0 -2.232914 3.253547 0.114090 28 6 0 0.114118 2.788370 -0.823660 29 1 0 1.103571 2.328563 -0.853204 30 1 0 0.173484 3.673645 -0.183411 31 6 0 -0.396947 3.114875 -2.213567 32 1 0 0.264859 3.856700 -2.672365 33 1 0 -0.393213 2.223032 -2.846357 34 1 0 -1.408346 3.533976 -2.188609 35 6 0 -1.376398 2.739725 2.054144 36 1 0 -2.222196 3.138847 2.624628 37 1 0 -0.981627 1.863882 2.577328 38 1 0 -0.593575 3.503793 2.033766 39 6 0 4.166392 -2.499196 0.344367 40 1 0 4.435642 -2.832016 -0.668589 41 1 0 5.082978 -2.582861 0.947091 42 1 0 3.474360 -3.255792 0.741843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.574811 0.000000 3 Cl 2.330630 3.037175 0.000000 4 Cl 2.336349 3.004540 3.846754 0.000000 5 C 4.124286 2.130850 3.838613 3.901433 0.000000 6 H 5.169448 2.727175 4.867625 4.632039 1.101479 7 H 4.364511 2.751962 3.666658 4.670389 1.101224 8 H 3.832805 2.782421 4.135626 3.583318 1.101338 9 O 2.035014 5.339595 3.643554 3.523449 6.150759 10 C 3.065541 5.956919 4.806945 3.629255 6.966171 11 H 3.806399 6.451634 5.151407 4.381327 7.679804 12 H 2.914947 5.289565 4.707148 2.773877 6.404838 13 C 4.013802 7.118131 6.021077 4.497881 7.846665 14 H 4.506577 7.838096 6.363001 5.394002 8.487145 15 H 4.900425 7.733768 6.885957 4.983824 8.583324 16 H 3.830542 6.915583 6.045367 4.183111 7.385463 17 C 3.057657 6.244964 3.928609 4.881431 7.053551 18 H 3.936137 7.244460 5.017062 5.593220 8.011510 19 H 3.020643 6.245065 3.674907 5.169530 6.769611 20 C 3.726906 6.232197 3.829509 5.354085 7.379007 21 H 4.226001 6.528330 4.502233 5.439628 7.887125 22 H 4.642198 7.116289 4.487561 6.412654 8.184389 23 H 3.355682 5.377658 2.915885 4.973452 6.593350 24 O 2.021555 4.767358 3.504720 3.683282 4.361325 25 C 3.067772 5.959445 4.901412 4.300828 5.461346 26 H 3.065797 6.352462 5.063178 4.371965 6.183655 27 H 3.941615 6.752242 5.482764 5.350211 6.035254 28 C 3.026169 4.790641 3.642963 4.550017 3.846781 29 H 2.885736 3.841471 3.025161 4.175010 2.850731 30 H 3.808441 5.308032 4.637072 4.940118 4.025222 31 C 3.907562 5.830833 4.010424 5.818079 4.977369 32 H 4.795185 6.168540 4.571874 6.554997 5.042313 33 H 3.671041 5.645448 3.353994 5.791007 5.144605 34 H 4.414249 6.760235 4.858067 6.365746 5.927601 35 C 3.723846 5.997593 5.704629 4.095606 5.336945 36 H 4.660802 7.051028 6.721899 4.952280 6.392672 37 H 3.361633 5.427368 5.478625 3.201098 5.047350 38 H 4.181113 5.894884 5.874550 4.449038 4.866685 39 C 4.979444 2.114367 4.152016 4.131280 4.110982 40 H 5.403111 2.727270 4.115980 4.960558 4.607374 41 H 5.901819 2.741140 5.175901 4.765486 4.456632 42 H 4.886381 2.733359 4.367958 3.879083 4.835508 6 7 8 9 10 6 H 0.000000 7 H 1.752621 0.000000 8 H 1.748366 1.767117 0.000000 9 O 7.183170 6.373277 5.832346 0.000000 10 C 7.914923 7.368875 6.607551 1.463788 0.000000 11 H 8.631020 8.050530 7.435569 2.079605 1.093393 12 H 7.275956 6.943183 6.067540 2.047719 1.092154 13 C 8.772299 8.262061 7.306524 2.461962 1.518838 14 H 9.463293 8.788029 7.946182 2.739238 2.181616 15 H 9.453335 9.086844 8.049185 3.400018 2.145767 16 H 8.271705 7.831119 6.724430 2.759279 2.166310 17 C 8.130231 7.084547 6.831727 1.462642 2.467692 18 H 9.081682 8.070809 7.704508 2.076326 2.581469 19 H 7.867739 6.655035 6.528839 2.040609 3.326736 20 C 8.428946 7.379234 7.376026 2.483339 3.200833 21 H 8.894501 8.009812 7.893825 2.800538 2.998033 22 H 9.246715 8.071419 8.208743 3.411632 4.147908 23 H 7.623078 6.553796 6.717935 2.747532 3.639813 24 O 5.368944 4.370872 3.724734 3.180376 4.290008 25 C 6.370914 5.575016 4.636004 3.606003 4.413471 26 H 7.136369 6.342494 5.431084 2.946742 3.620402 27 H 6.923334 5.987203 5.210161 4.403425 5.305454 28 C 4.794428 3.555191 3.274599 4.483151 5.684755 29 H 3.837592 2.504582 2.473109 4.669307 5.850481 30 H 4.812408 3.814267 3.246469 5.254073 6.322300 31 C 5.920306 4.421155 4.596500 4.976000 6.333254 32 H 5.868247 4.311247 4.745917 6.018212 7.379070 33 H 6.152346 4.555539 4.950274 4.584549 6.020840 34 H 6.860800 5.443528 5.425940 5.126592 6.429947 35 C 6.069547 5.677553 4.346415 4.486513 4.954812 36 H 7.075677 6.741767 5.374591 5.094709 5.386251 37 H 5.753393 5.571400 4.104799 4.157458 4.409044 38 H 5.488315 5.165731 3.808614 5.296057 5.876970 39 C 4.400712 4.647824 4.847156 6.282426 6.628412 40 H 4.932175 4.916364 5.454000 6.625970 7.091098 41 H 4.479361 5.080670 5.223595 7.259135 7.519962 42 H 5.218853 5.439252 5.410192 5.887851 6.027692 11 12 13 14 15 11 H 0.000000 12 H 1.771468 0.000000 13 C 2.179011 2.171118 0.000000 14 H 2.567266 3.090650 1.094673 0.000000 15 H 2.490320 2.529204 1.094797 1.769369 0.000000 16 H 3.085591 2.489039 1.094341 1.779127 1.768065 17 C 2.534560 3.306049 3.253677 3.044905 4.164146 18 H 2.535012 3.614763 2.911575 2.377316 3.748045 19 H 3.579966 4.076453 3.946686 3.661543 4.957547 20 C 2.809546 3.850188 4.319850 4.212798 5.035853 21 H 2.276187 3.590113 4.174084 4.163352 4.678358 22 H 3.690576 4.891029 5.091339 4.783645 5.802326 23 H 3.394598 4.033259 4.929075 4.988710 5.674320 24 O 5.190664 4.363712 4.641193 4.892975 5.645353 25 C 5.413340 4.578768 4.268218 4.442396 5.224766 26 H 4.591167 3.970322 3.300044 3.371850 4.287313 27 H 6.250817 5.585772 5.061474 5.044626 6.037193 28 C 6.528736 5.705101 6.107326 6.319110 7.113158 29 H 6.637360 5.720512 6.495440 6.825950 7.456192 30 H 7.251199 6.277622 6.565655 6.813056 7.525294 31 C 7.049245 6.569359 6.738944 6.721275 7.810038 32 H 8.088515 7.558745 7.814602 7.814086 8.878822 33 H 6.599523 6.322394 6.599186 6.538451 7.676635 34 H 7.163330 6.794252 6.608470 6.452411 7.686736 35 C 6.036489 4.839339 4.689193 5.107141 5.444933 36 H 6.463037 5.350512 4.809524 5.143606 5.463138 37 H 5.496065 4.093603 4.262752 4.892656 4.908345 38 H 6.948210 5.678948 5.739290 6.169217 6.496217 39 C 6.826505 5.886607 7.969561 8.735658 8.403150 40 H 7.182245 6.468893 8.505108 9.182053 8.987346 41 H 7.743472 6.698709 8.808123 9.631683 9.178628 42 H 6.124832 5.248177 7.391127 8.189455 7.720220 16 17 18 19 20 16 H 0.000000 17 C 3.764507 0.000000 18 H 3.562386 1.095440 0.000000 19 H 4.227156 1.093621 1.768430 0.000000 20 C 4.988505 1.520463 2.184845 2.168627 0.000000 21 H 4.998237 2.180434 2.545519 3.088250 1.093798 22 H 5.790089 2.142204 2.511943 2.491644 1.095388 23 H 5.462445 2.166048 3.089950 2.512740 1.093173 24 O 4.105546 3.900550 4.541138 3.382778 4.986633 25 C 3.503855 4.368865 4.693559 3.938010 5.704273 26 H 2.609619 3.661636 3.805681 3.387099 5.097738 27 H 4.328433 4.901473 5.149377 4.283074 6.264585 28 C 5.560841 5.009577 5.732373 4.303885 5.920146 29 H 6.015592 5.269051 6.128272 4.660335 5.949470 30 H 5.866353 5.897186 6.530195 5.224138 6.906991 31 C 6.323844 5.067672 5.738280 4.130586 5.915992 32 H 7.369417 6.097646 6.796257 5.145906 6.842321 33 H 6.357347 4.456627 5.209316 3.486721 5.110951 34 H 6.161980 5.116525 5.598376 4.136060 6.143092 35 C 3.715840 5.532429 5.840886 5.277428 6.812124 36 H 3.756226 6.084474 6.212789 5.867405 7.457107 37 H 3.310002 5.401661 5.756712 5.340389 6.570654 38 H 4.785724 6.313976 6.726215 5.954424 7.518598 39 C 7.996276 7.072276 8.051478 7.304233 6.649062 40 H 8.614044 7.212305 8.227651 7.397729 6.604554 41 H 8.781410 8.119934 9.081484 8.357603 7.727441 42 H 7.516275 6.705884 7.613846 7.095813 6.225335 21 22 23 24 25 21 H 0.000000 22 H 1.767215 0.000000 23 H 1.779412 1.775152 0.000000 24 O 5.693508 5.666553 4.782416 0.000000 25 C 6.319139 6.356116 5.741008 1.456044 0.000000 26 H 5.631328 5.738509 5.320393 2.039140 1.093894 27 H 6.980966 6.772108 6.330575 2.070172 1.094820 28 C 6.738154 6.486753 5.537499 1.468814 2.478843 29 H 6.724546 6.576747 5.386626 2.058244 3.303687 30 H 7.682449 7.498507 6.570065 2.078559 2.530427 31 C 6.881052 6.236483 5.579559 2.458988 3.287572 32 H 7.826459 7.116087 6.415824 3.397435 4.198310 33 H 6.124626 5.348002 4.720207 2.745485 3.786109 34 H 7.109254 6.384774 5.993604 2.735852 3.092239 35 C 7.283058 7.584677 6.798909 2.471317 1.520718 36 H 7.880890 8.190400 7.571194 3.405702 2.149031 37 H 6.907750 7.450879 6.525387 2.742567 2.172663 38 H 8.052670 8.279733 7.379001 2.768340 2.172245 39 C 6.679638 7.510024 5.750585 6.573932 7.745480 40 H 6.678931 7.351271 5.625445 6.995828 8.264617 41 H 7.718118 8.600377 6.844343 7.402231 8.524042 42 H 6.091595 7.132070 5.426658 6.673320 7.748419 26 27 28 29 30 26 H 0.000000 27 H 1.765312 0.000000 28 C 3.325151 2.569888 0.000000 29 H 4.083743 3.594911 1.091473 0.000000 30 H 3.569632 2.460841 1.094146 1.767181 0.000000 31 C 3.930969 2.967826 1.516455 2.172655 2.181547 32 H 4.944828 3.790382 2.140505 2.519521 2.497349 33 H 4.200057 3.634654 2.160624 2.494826 3.084916 34 H 3.641331 2.461905 2.176445 3.089669 2.557834 35 C 2.177069 2.182073 3.241259 3.843432 2.877671 36 H 2.512675 2.513180 4.179939 4.879816 3.729661 37 H 2.533157 3.092641 3.690807 4.041352 3.497314 38 H 3.088570 2.536772 3.029446 3.549094 2.352255 39 C 7.947414 8.608031 6.763399 5.841430 7.370606 40 H 8.450632 9.061805 7.091428 6.145596 7.792626 41 H 8.781928 9.395734 7.528297 6.572582 8.032748 42 H 7.807524 8.679778 7.090410 6.272945 7.731040 31 32 33 34 35 31 C 0.000000 32 H 1.094891 0.000000 33 H 1.093536 1.769803 0.000000 34 H 1.095078 1.771380 1.783732 0.000000 35 C 4.394704 5.126524 5.024792 4.316574 0.000000 36 H 5.171097 5.895667 5.840854 4.897523 1.095502 37 H 4.985931 5.751898 5.467319 5.068082 1.093923 38 H 4.269632 4.796782 5.049366 4.300374 1.094087 39 C 7.673649 8.044877 7.298641 8.596094 7.816147 40 H 7.817057 8.133232 7.322160 8.774310 8.499258 41 H 8.513726 8.819449 8.214349 9.454396 8.442691 42 H 8.019156 8.517350 7.605972 8.861677 7.822929 36 37 38 39 40 36 H 0.000000 37 H 1.779546 0.000000 38 H 1.770511 1.770693 0.000000 39 C 8.820497 7.108070 7.845204 0.000000 40 H 9.530125 7.869831 8.528671 1.099702 0.000000 41 H 9.429615 7.694844 8.393538 1.100185 1.758279 42 H 8.768525 7.031066 7.994320 1.099697 1.758683 41 42 41 H 0.000000 42 H 1.755738 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 0.189215 -0.114079 0.022736 2 12 0 -3.338524 -0.553660 -0.352894 3 17 0 -1.224517 -0.532790 1.827695 4 17 0 -0.826934 -0.712192 -1.994249 5 6 0 -3.555215 1.565892 -0.385523 6 1 0 -4.507837 1.858463 -0.854746 7 1 0 -3.576896 2.008549 0.622584 8 1 0 -2.779722 2.105522 -0.951523 9 8 0 1.946823 -1.133377 0.137316 10 6 0 2.412821 -1.980689 -0.961585 11 1 0 2.640790 -2.968550 -0.552110 12 1 0 1.560867 -2.078154 -1.637955 13 6 0 3.611054 -1.364084 -1.662230 14 1 0 4.448237 -1.195653 -0.977347 15 1 0 3.955050 -2.039320 -2.452359 16 1 0 3.343164 -0.412013 -2.130609 17 6 0 2.589368 -1.385746 1.426799 18 1 0 3.663373 -1.502626 1.245576 19 1 0 2.445738 -0.465421 1.999842 20 6 0 1.994685 -2.580975 2.154527 21 1 0 2.142723 -3.512806 1.601200 22 1 0 2.491668 -2.688189 3.124779 23 1 0 0.924898 -2.438460 2.328517 24 8 0 0.764905 1.819164 0.156297 25 6 0 1.838042 2.384053 -0.649521 26 1 0 2.621993 1.621255 -0.662330 27 1 0 2.232914 3.253547 -0.114090 28 6 0 -0.114118 2.788370 0.823660 29 1 0 -1.103571 2.328563 0.853204 30 1 0 -0.173484 3.673645 0.183411 31 6 0 0.396947 3.114875 2.213567 32 1 0 -0.264859 3.856700 2.672365 33 1 0 0.393213 2.223032 2.846357 34 1 0 1.408346 3.533976 2.188609 35 6 0 1.376398 2.739725 -2.054144 36 1 0 2.222196 3.138847 -2.624628 37 1 0 0.981627 1.863882 -2.577328 38 1 0 0.593575 3.503793 -2.033766 39 6 0 -4.166392 -2.499196 -0.344367 40 1 0 -4.435642 -2.832016 0.668589 41 1 0 -5.082978 -2.582861 -0.947091 42 1 0 -3.474360 -3.255792 -0.741843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3325554 0.2535080 0.2167845 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 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 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 0.5484671660D+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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 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 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 **** 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 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 **** 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 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 **** 20 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 **** 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 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 **** 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 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 **** 25 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 **** 26 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 **** 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 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 **** 29 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 **** 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 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 **** 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 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 **** 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 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 **** 36 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 **** 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 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 **** 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 973.5561504560 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= 8723 LenP2D= 23487. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.44D-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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.972357465 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0426 ********************************************************************** 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 -- -19.22975 -19.22359 -10.28383 -10.28305 -10.27722 Alpha occ. eigenvalues -- -10.26746 -10.21594 -10.20750 -10.20383 -10.20120 Alpha occ. eigenvalues -- -10.08197 -10.06988 -1.09374 -1.08821 -0.81717 Alpha occ. eigenvalues -- -0.81286 -0.77713 -0.77066 -0.74863 -0.74253 Alpha occ. eigenvalues -- -0.68857 -0.68270 -0.63590 -0.63171 -0.59751 Alpha occ. eigenvalues -- -0.58376 -0.55266 -0.54545 -0.54153 -0.53903 Alpha occ. eigenvalues -- -0.48416 -0.47983 -0.46874 -0.46278 -0.45926 Alpha occ. eigenvalues -- -0.45078 -0.42665 -0.42214 -0.41927 -0.41674 Alpha occ. eigenvalues -- -0.41098 -0.40684 -0.39459 -0.38846 -0.37777 Alpha occ. eigenvalues -- -0.37183 -0.33604 -0.33016 -0.32536 -0.31959 Alpha occ. eigenvalues -- -0.31490 -0.30692 -0.30542 -0.30163 -0.29904 Alpha occ. eigenvalues -- -0.28379 -0.28202 -0.27544 -0.20231 -0.16882 Alpha virt. eigenvalues -- -0.00095 0.03447 0.03920 0.04507 0.05817 Alpha virt. eigenvalues -- 0.06599 0.07105 0.07240 0.07644 0.08189 Alpha virt. eigenvalues -- 0.09845 0.10210 0.10823 0.11525 0.11927 Alpha virt. eigenvalues -- 0.12526 0.13011 0.13197 0.13638 0.13962 Alpha virt. eigenvalues -- 0.14148 0.14529 0.15066 0.15417 0.17246 Alpha virt. eigenvalues -- 0.18088 0.18635 0.18850 0.19134 0.19507 Alpha virt. eigenvalues -- 0.20019 0.20469 0.20777 0.21344 0.21530 Alpha virt. eigenvalues -- 0.22278 0.22525 0.22858 0.23232 0.24267 Alpha virt. eigenvalues -- 0.25528 0.28077 0.29507 0.31157 0.32034 Alpha virt. eigenvalues -- 0.33963 0.34974 0.45359 0.46851 0.47321 Alpha virt. eigenvalues -- 0.47693 0.48351 0.49749 0.51373 0.52468 Alpha virt. eigenvalues -- 0.52994 0.53050 0.53390 0.55052 0.56068 Alpha virt. eigenvalues -- 0.56840 0.57540 0.58844 0.59462 0.60551 Alpha virt. eigenvalues -- 0.63900 0.64339 0.64732 0.65484 0.66067 Alpha virt. eigenvalues -- 0.66891 0.68197 0.69067 0.71591 0.71854 Alpha virt. eigenvalues -- 0.73413 0.73556 0.74826 0.75376 0.77116 Alpha virt. eigenvalues -- 0.78933 0.81392 0.82116 0.82729 0.83139 Alpha virt. eigenvalues -- 0.83440 0.84301 0.84987 0.85325 0.86159 Alpha virt. eigenvalues -- 0.87469 0.87603 0.88022 0.89981 0.90402 Alpha virt. eigenvalues -- 0.91317 0.91708 0.92564 0.93446 0.93898 Alpha virt. eigenvalues -- 0.94426 0.95422 0.95563 0.96431 0.97237 Alpha virt. eigenvalues -- 0.98261 0.99605 1.00815 1.01344 1.02664 Alpha virt. eigenvalues -- 1.03748 1.04512 1.06754 1.09365 1.09634 Alpha virt. eigenvalues -- 1.11097 1.13145 1.15394 1.17349 1.20175 Alpha virt. eigenvalues -- 1.22766 1.23633 1.23802 1.27225 1.33566 Alpha virt. eigenvalues -- 1.35543 1.36692 1.39307 1.44821 1.47103 Alpha virt. eigenvalues -- 1.49299 1.51712 1.52754 1.53305 1.55500 Alpha virt. eigenvalues -- 1.57042 1.57328 1.58054 1.58743 1.60166 Alpha virt. eigenvalues -- 1.61459 1.61947 1.63114 1.63623 1.65078 Alpha virt. eigenvalues -- 1.65428 1.74076 1.74612 1.79215 1.81787 Alpha virt. eigenvalues -- 1.81854 1.83088 1.84388 1.87770 1.88708 Alpha virt. eigenvalues -- 1.89182 1.90191 1.92176 1.93959 1.94706 Alpha virt. eigenvalues -- 1.99796 2.00566 2.01031 2.01724 2.01866 Alpha virt. eigenvalues -- 2.02025 2.02367 2.03005 2.03552 2.04245 Alpha virt. eigenvalues -- 2.05231 2.05705 2.09201 2.09479 2.09926 Alpha virt. eigenvalues -- 2.09999 2.12060 2.13336 2.13525 2.15031 Alpha virt. eigenvalues -- 2.15519 2.15633 2.16609 2.18647 2.19293 Alpha virt. eigenvalues -- 2.21379 2.21684 2.21715 2.22100 2.23366 Alpha virt. eigenvalues -- 2.25832 2.26814 2.29086 2.29491 2.32214 Alpha virt. eigenvalues -- 2.32821 2.33380 2.34049 2.36000 2.36115 Alpha virt. eigenvalues -- 2.39076 2.39646 2.39955 2.41052 2.44486 Alpha virt. eigenvalues -- 2.44947 2.55587 2.57134 2.58827 2.59622 Alpha virt. eigenvalues -- 2.63683 2.64721 2.64910 2.65525 2.68645 Alpha virt. eigenvalues -- 2.69300 2.72811 2.73389 2.74286 2.74979 Alpha virt. eigenvalues -- 2.75496 2.76860 2.77839 2.78166 2.78679 Alpha virt. eigenvalues -- 2.79605 2.82717 2.83318 2.83694 2.84066 Alpha virt. eigenvalues -- 2.85732 2.86517 2.86779 2.87701 2.88294 Alpha virt. eigenvalues -- 2.88311 2.88444 2.89258 2.93187 2.93812 Alpha virt. eigenvalues -- 3.16035 3.17266 3.18305 3.19117 3.21595 Alpha virt. eigenvalues -- 3.24745 3.25649 3.26545 3.28310 3.29905 Alpha virt. eigenvalues -- 3.36774 3.37444 3.37762 3.38576 3.42399 Alpha virt. eigenvalues -- 3.43544 3.44805 3.45006 3.48711 3.49234 Alpha virt. eigenvalues -- 3.49382 3.49696 3.49788 3.51031 3.51325 Alpha virt. eigenvalues -- 3.53103 4.58355 6.77892 7.99967 8.86439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.430472 0.001738 0.221755 0.232161 0.023740 -0.003027 2 Mg 0.001738 0.484740 0.066482 0.061642 0.298123 -0.009828 3 Cl 0.221755 0.066482 7.255830 -0.009871 -0.004629 0.000089 4 Cl 0.232161 0.061642 -0.009871 7.245134 -0.005224 0.000033 5 C 0.023740 0.298123 -0.004629 -0.005224 5.305609 0.364991 6 H -0.003027 -0.009828 0.000089 0.000033 0.364991 0.621503 7 H -0.002866 -0.016792 -0.000354 0.000063 0.368822 -0.030417 8 H 0.003798 -0.021039 -0.000315 -0.000200 0.363132 -0.027961 9 O 0.089450 -0.000892 -0.003985 -0.004993 0.000000 0.000000 10 C -0.012916 0.000207 -0.000066 -0.008570 0.000000 0.000000 11 H 0.003285 0.000056 -0.000010 0.000191 0.000000 0.000000 12 H -0.000095 0.000192 -0.000097 0.015237 0.000000 0.000000 13 C -0.002668 -0.000079 -0.000004 -0.000255 0.000000 0.000000 14 H -0.001356 0.000002 0.000000 -0.000006 0.000000 0.000000 15 H 0.000172 0.000003 0.000000 -0.000006 0.000000 0.000000 16 H 0.003776 0.000005 -0.000001 0.000289 0.000000 0.000000 17 C -0.011295 -0.000010 0.000900 0.000013 0.000000 0.000000 18 H -0.001255 -0.000054 0.000015 -0.000006 0.000000 0.000000 19 H -0.000285 -0.000039 0.000263 -0.000016 0.000000 0.000000 20 C 0.001860 0.000252 -0.006624 -0.000017 0.000000 0.000000 21 H 0.000144 0.000001 0.000094 -0.000003 0.000000 0.000000 22 H -0.000972 -0.000029 0.000069 0.000000 0.000000 0.000000 23 H 0.005699 -0.000330 0.012377 -0.000067 0.000000 0.000000 24 O 0.096590 -0.001342 -0.005651 -0.003862 -0.000025 0.000000 25 C -0.011951 0.000044 0.000019 -0.000081 -0.000006 0.000000 26 H -0.005958 0.000004 -0.000021 -0.000256 0.000000 0.000000 27 H -0.000236 -0.000085 -0.000006 -0.000011 0.000000 0.000000 28 C -0.013685 -0.000431 -0.001322 -0.000041 -0.002531 0.000099 29 H -0.006516 0.002809 0.004433 -0.000456 0.005252 -0.000290 30 H 0.001374 0.000571 0.000155 -0.000025 0.000000 0.000004 31 C -0.000251 -0.000436 -0.002878 -0.000006 0.000051 -0.000001 32 H -0.000322 0.000028 -0.000014 0.000000 0.000003 0.000000 33 H 0.005783 0.000053 0.004233 -0.000003 0.000000 0.000000 34 H -0.000046 0.000039 0.000021 0.000000 -0.000001 0.000000 35 C 0.000196 0.000146 -0.000010 -0.002633 -0.000008 0.000000 36 H -0.000412 -0.000016 0.000000 0.000026 0.000000 0.000000 37 H 0.008256 -0.000160 -0.000009 0.005850 -0.000008 0.000000 38 H -0.000866 0.000003 -0.000001 -0.000026 -0.000002 0.000000 39 C 0.005976 0.339722 -0.001849 -0.002535 -0.002861 -0.000063 40 H -0.000453 -0.017887 -0.000116 0.000030 0.000041 -0.000002 41 H 0.000469 -0.016604 0.000030 0.000014 -0.000008 -0.000018 42 H -0.001651 -0.013399 -0.000136 0.000034 0.000073 0.000002 7 8 9 10 11 12 1 Mg -0.002866 0.003798 0.089450 -0.012916 0.003285 -0.000095 2 Mg -0.016792 -0.021039 -0.000892 0.000207 0.000056 0.000192 3 Cl -0.000354 -0.000315 -0.003985 -0.000066 -0.000010 -0.000097 4 Cl 0.000063 -0.000200 -0.004993 -0.008570 0.000191 0.015237 5 C 0.368822 0.363132 0.000000 0.000000 0.000000 0.000000 6 H -0.030417 -0.027961 0.000000 0.000000 0.000000 0.000000 7 H 0.642503 -0.033056 0.000000 0.000000 0.000000 0.000000 8 H -0.033056 0.654407 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 8.360223 0.197783 -0.033608 -0.027948 10 C 0.000000 0.000000 0.197783 4.761009 0.387275 0.387089 11 H 0.000000 0.000000 -0.033608 0.387275 0.593154 -0.029868 12 H 0.000000 0.000000 -0.027948 0.387089 -0.029868 0.525026 13 C 0.000000 0.000000 -0.041976 0.374515 -0.045566 -0.038072 14 H 0.000000 0.000000 -0.002167 -0.031477 -0.004632 0.004233 15 H 0.000000 0.000000 0.002907 -0.024971 -0.000453 -0.000595 16 H 0.000000 0.000000 -0.001855 -0.030390 0.004463 -0.006155 17 C 0.000000 0.000000 0.198620 -0.026203 -0.002169 0.003481 18 H 0.000000 0.000000 -0.034863 -0.002105 -0.001592 -0.000034 19 H 0.000000 0.000000 -0.031388 0.004008 0.000056 -0.000220 20 C 0.000000 0.000000 -0.037986 -0.006868 0.002455 -0.000046 21 H 0.000000 0.000000 -0.001625 0.000007 0.003599 -0.000238 22 H 0.000000 0.000000 0.002973 0.000190 -0.000375 0.000002 23 H 0.000000 0.000000 -0.001454 -0.000219 -0.000026 -0.000036 24 O 0.000017 0.000029 -0.002887 0.000001 -0.000003 -0.000005 25 C 0.000000 -0.000028 -0.001434 0.000097 -0.000006 -0.000021 26 H 0.000000 0.000000 0.003811 -0.000500 0.000028 0.000009 27 H 0.000000 0.000000 0.000021 -0.000001 0.000000 0.000000 28 C -0.001176 0.000000 0.000040 0.000000 0.000000 0.000001 29 H 0.003798 0.000948 0.000005 0.000000 0.000000 0.000001 30 H 0.000038 0.000231 -0.000002 0.000000 0.000000 0.000000 31 C 0.000023 0.000046 -0.000005 0.000000 0.000000 0.000000 32 H 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000003 0.000001 -0.000009 0.000000 0.000000 0.000000 34 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 35 C 0.000000 0.000033 -0.000065 -0.000007 0.000000 -0.000003 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 -0.000027 -0.000035 0.000026 0.000000 -0.000018 38 H 0.000000 0.000106 -0.000001 0.000000 0.000000 0.000000 39 C 0.000065 0.000074 0.000000 0.000000 0.000000 0.000000 40 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000002 -0.000001 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 Mg -0.002668 -0.001356 0.000172 0.003776 -0.011295 -0.001255 2 Mg -0.000079 0.000002 0.000003 0.000005 -0.000010 -0.000054 3 Cl -0.000004 0.000000 0.000000 -0.000001 0.000900 0.000015 4 Cl -0.000255 -0.000006 -0.000006 0.000289 0.000013 -0.000006 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 O -0.041976 -0.002167 0.002907 -0.001855 0.198620 -0.034863 10 C 0.374515 -0.031477 -0.024971 -0.030390 -0.026203 -0.002105 11 H -0.045566 -0.004632 -0.000453 0.004463 -0.002169 -0.001592 12 H -0.038072 0.004233 -0.000595 -0.006155 0.003481 -0.000034 13 C 4.939553 0.385189 0.372652 0.386277 -0.005292 0.002783 14 H 0.385189 0.590567 -0.026365 -0.032136 0.000885 0.003321 15 H 0.372652 -0.026365 0.570647 -0.025350 0.000088 -0.000318 16 H 0.386277 -0.032136 -0.025350 0.570859 -0.000106 0.000011 17 C -0.005292 0.000885 0.000088 -0.000106 4.734983 0.387504 18 H 0.002783 0.003321 -0.000318 0.000011 0.387504 0.607231 19 H 0.000003 -0.000219 0.000002 -0.000008 0.390914 -0.034364 20 C 0.000055 0.000064 0.000008 -0.000008 0.378445 -0.043879 21 H 0.000063 -0.000012 -0.000001 -0.000002 -0.032711 -0.005054 22 H 0.000005 0.000000 -0.000001 0.000000 -0.025687 0.000259 23 H -0.000001 0.000000 0.000000 0.000001 -0.028363 0.004200 24 O 0.000004 0.000000 0.000000 -0.000030 -0.000613 -0.000017 25 C -0.000462 -0.000043 0.000009 -0.000503 0.000024 0.000008 26 H 0.001044 0.000319 -0.000001 0.001755 0.000252 -0.000007 27 H 0.000006 0.000000 0.000000 0.000007 -0.000001 0.000000 28 C 0.000000 0.000000 0.000000 0.000001 0.000008 0.000001 29 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000019 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 -0.000046 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 35 C -0.000065 -0.000002 -0.000002 0.000339 -0.000004 0.000000 36 H -0.000007 0.000000 0.000000 0.000066 0.000000 0.000000 37 H -0.000052 0.000001 -0.000002 0.000291 0.000000 0.000000 38 H 0.000002 0.000000 0.000000 -0.000004 0.000000 0.000000 39 C 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 19 20 21 22 23 24 1 Mg -0.000285 0.001860 0.000144 -0.000972 0.005699 0.096590 2 Mg -0.000039 0.000252 0.000001 -0.000029 -0.000330 -0.001342 3 Cl 0.000263 -0.006624 0.000094 0.000069 0.012377 -0.005651 4 Cl -0.000016 -0.000017 -0.000003 0.000000 -0.000067 -0.003862 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000025 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 0.000017 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000029 9 O -0.031388 -0.037986 -0.001625 0.002973 -0.001454 -0.002887 10 C 0.004008 -0.006868 0.000007 0.000190 -0.000219 0.000001 11 H 0.000056 0.002455 0.003599 -0.000375 -0.000026 -0.000003 12 H -0.000220 -0.000046 -0.000238 0.000002 -0.000036 -0.000005 13 C 0.000003 0.000055 0.000063 0.000005 -0.000001 0.000004 14 H -0.000219 0.000064 -0.000012 0.000000 0.000000 0.000000 15 H 0.000002 0.000008 -0.000001 -0.000001 0.000000 0.000000 16 H -0.000008 -0.000008 -0.000002 0.000000 0.000001 -0.000030 17 C 0.390914 0.378445 -0.032711 -0.025687 -0.028363 -0.000613 18 H -0.034364 -0.043879 -0.005054 0.000259 0.004200 -0.000017 19 H 0.581302 -0.043497 0.004746 -0.001340 -0.005376 0.000484 20 C -0.043497 4.962320 0.383813 0.366501 0.382858 -0.000004 21 H 0.004746 0.383813 0.580020 -0.026949 -0.025806 0.000000 22 H -0.001340 0.366501 -0.026949 0.585338 -0.021257 0.000000 23 H -0.005376 0.382858 -0.025806 -0.021257 0.499737 -0.000007 24 O 0.000484 -0.000004 0.000000 0.000000 -0.000007 8.365337 25 C 0.000125 -0.000003 0.000000 0.000000 0.000000 0.206113 26 H -0.000157 0.000018 0.000000 0.000000 0.000001 -0.034386 27 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.034655 28 C -0.000053 0.000001 0.000000 0.000000 0.000000 0.185583 29 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.027361 30 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.033557 31 C 0.000077 -0.000001 0.000000 0.000000 0.000001 -0.040129 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002972 33 H 0.000247 -0.000002 0.000000 0.000000 -0.000009 -0.001508 34 H 0.000008 0.000000 0.000000 0.000000 0.000000 -0.002063 35 C 0.000004 0.000000 0.000000 0.000000 0.000000 -0.040939 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.003073 37 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.001621 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001730 39 C 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 -0.011951 -0.005958 -0.000236 -0.013685 -0.006516 0.001374 2 Mg 0.000044 0.000004 -0.000085 -0.000431 0.002809 0.000571 3 Cl 0.000019 -0.000021 -0.000006 -0.001322 0.004433 0.000155 4 Cl -0.000081 -0.000256 -0.000011 -0.000041 -0.000456 -0.000025 5 C -0.000006 0.000000 0.000000 -0.002531 0.005252 0.000000 6 H 0.000000 0.000000 0.000000 0.000099 -0.000290 0.000004 7 H 0.000000 0.000000 0.000000 -0.001176 0.003798 0.000038 8 H -0.000028 0.000000 0.000000 0.000000 0.000948 0.000231 9 O -0.001434 0.003811 0.000021 0.000040 0.000005 -0.000002 10 C 0.000097 -0.000500 -0.000001 0.000000 0.000000 0.000000 11 H -0.000006 0.000028 0.000000 0.000000 0.000000 0.000000 12 H -0.000021 0.000009 0.000000 0.000001 0.000001 0.000000 13 C -0.000462 0.001044 0.000006 0.000000 0.000000 0.000000 14 H -0.000043 0.000319 0.000000 0.000000 0.000000 0.000000 15 H 0.000009 -0.000001 0.000000 0.000000 0.000000 0.000000 16 H -0.000503 0.001755 0.000007 0.000001 0.000000 0.000000 17 C 0.000024 0.000252 -0.000001 0.000008 -0.000003 -0.000001 18 H 0.000008 -0.000007 0.000000 0.000001 0.000000 0.000000 19 H 0.000125 -0.000157 -0.000003 -0.000053 -0.000003 0.000002 20 C -0.000003 0.000018 0.000000 0.000001 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 24 O 0.206113 -0.034386 -0.034655 0.185583 -0.027361 -0.033557 25 C 4.729691 0.385711 0.388862 -0.024164 0.003423 -0.001894 26 H 0.385711 0.605942 -0.033079 0.004209 -0.000249 -0.000007 27 H 0.388862 -0.033079 0.599659 -0.002107 -0.000027 -0.001244 28 C -0.024164 0.004209 -0.002107 4.765319 0.391790 0.386755 29 H 0.003423 -0.000249 -0.000027 0.391790 0.514607 -0.029814 30 H -0.001894 -0.000007 -0.001244 0.386755 -0.029814 0.598846 31 C -0.004628 -0.000042 0.002580 0.373793 -0.038023 -0.045669 32 H 0.000073 0.000003 -0.000302 -0.025550 -0.000789 -0.000310 33 H -0.000098 0.000000 -0.000026 -0.028906 -0.005814 0.004477 34 H 0.000935 -0.000307 0.002568 -0.032183 0.004389 -0.004674 35 C 0.379094 -0.047576 -0.043219 -0.006095 0.000014 0.001455 36 H -0.025989 -0.000857 -0.000136 0.000143 0.000001 -0.000312 37 H -0.029553 -0.005910 0.004123 -0.000201 -0.000017 -0.000002 38 H -0.031151 0.004882 -0.005182 0.000790 -0.000291 0.003271 39 C 0.000000 0.000000 0.000000 0.000000 -0.000001 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 -0.000251 -0.000322 0.005783 -0.000046 0.000196 -0.000412 2 Mg -0.000436 0.000028 0.000053 0.000039 0.000146 -0.000016 3 Cl -0.002878 -0.000014 0.004233 0.000021 -0.000010 0.000000 4 Cl -0.000006 0.000000 -0.000003 0.000000 -0.002633 0.000026 5 C 0.000051 0.000003 0.000000 -0.000001 -0.000008 0.000000 6 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000023 0.000018 -0.000003 0.000000 0.000000 0.000000 8 H 0.000046 0.000000 0.000001 -0.000001 0.000033 0.000000 9 O -0.000005 0.000000 -0.000009 0.000000 -0.000065 -0.000001 10 C 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 -0.000065 -0.000007 14 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000339 0.000066 17 C -0.000019 0.000000 -0.000046 -0.000003 -0.000004 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000077 0.000000 0.000247 0.000008 0.000004 0.000000 20 C -0.000001 0.000000 -0.000002 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000000 -0.000009 0.000000 0.000000 0.000000 24 O -0.040129 0.002972 -0.001508 -0.002063 -0.040939 0.003073 25 C -0.004628 0.000073 -0.000098 0.000935 0.379094 -0.025989 26 H -0.000042 0.000003 0.000000 -0.000307 -0.047576 -0.000857 27 H 0.002580 -0.000302 -0.000026 0.002568 -0.043219 -0.000136 28 C 0.373793 -0.025550 -0.028906 -0.032183 -0.006095 0.000143 29 H -0.038023 -0.000789 -0.005814 0.004389 0.000014 0.000001 30 H -0.045669 -0.000310 0.004477 -0.004674 0.001455 -0.000312 31 C 4.945154 0.372255 0.385547 0.379765 0.000071 0.000004 32 H 0.372255 0.573284 -0.023319 -0.027346 0.000008 -0.000001 33 H 0.385547 -0.023319 0.540121 -0.030156 -0.000009 0.000000 34 H 0.379765 -0.027346 -0.030156 0.604847 0.000058 0.000000 35 C 0.000071 0.000008 -0.000009 0.000058 4.954984 0.364557 36 H 0.000004 -0.000001 0.000000 0.000000 0.364557 0.593608 37 H -0.000006 0.000000 0.000001 -0.000001 0.386546 -0.024118 38 H 0.000043 0.000001 0.000000 -0.000013 0.388307 -0.026221 39 C 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 37 38 39 40 41 42 1 Mg 0.008256 -0.000866 0.005976 -0.000453 0.000469 -0.001651 2 Mg -0.000160 0.000003 0.339722 -0.017887 -0.016604 -0.013399 3 Cl -0.000009 -0.000001 -0.001849 -0.000116 0.000030 -0.000136 4 Cl 0.005850 -0.000026 -0.002535 0.000030 0.000014 0.000034 5 C -0.000008 -0.000002 -0.002861 0.000041 -0.000008 0.000073 6 H 0.000000 0.000000 -0.000063 -0.000002 -0.000018 0.000002 7 H 0.000000 0.000000 0.000065 -0.000005 -0.000002 0.000000 8 H -0.000027 0.000106 0.000074 0.000000 -0.000001 0.000000 9 O -0.000035 -0.000001 0.000000 0.000000 0.000000 0.000000 10 C 0.000026 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000018 0.000000 0.000000 0.000000 0.000000 -0.000001 13 C -0.000052 0.000002 0.000000 0.000000 0.000000 0.000000 14 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000291 -0.000004 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 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 O -0.001621 -0.001730 0.000000 0.000000 0.000000 0.000000 25 C -0.029553 -0.031151 0.000000 0.000000 0.000000 0.000000 26 H -0.005910 0.004882 0.000000 0.000000 0.000000 0.000000 27 H 0.004123 -0.005182 0.000000 0.000000 0.000000 0.000000 28 C -0.000201 0.000790 0.000000 0.000000 0.000000 0.000000 29 H -0.000017 -0.000291 -0.000001 0.000000 0.000000 0.000000 30 H -0.000002 0.003271 0.000000 0.000000 0.000000 0.000000 31 C -0.000006 0.000043 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 33 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 34 H -0.000001 -0.000013 0.000000 0.000000 0.000000 0.000000 35 C 0.386546 0.388307 0.000000 0.000000 0.000000 0.000000 36 H -0.024118 -0.026221 0.000000 0.000000 0.000000 0.000000 37 H 0.521770 -0.026338 0.000000 0.000000 0.000000 0.000000 38 H -0.026338 0.562192 0.000000 0.000000 0.000000 0.000000 39 C 0.000000 0.000000 5.269829 0.369423 0.365445 0.368160 40 H 0.000000 0.000000 0.369423 0.625004 -0.030220 -0.029527 41 H 0.000000 0.000000 0.365445 -0.030220 0.625359 -0.030028 42 H 0.000000 0.000000 0.368160 -0.029527 -0.030028 0.623590 Mulliken charges: 1 1 Mg 0.942387 2 Mg 0.842587 3 Cl -0.528800 4 Cl -0.521549 5 C -0.714535 6 H 0.084887 7 H 0.069322 8 H 0.059824 9 O -0.626654 10 C 0.032084 11 H 0.123745 12 H 0.168181 13 C -0.327650 14 H 0.113833 15 H 0.131574 16 H 0.128411 17 C 0.036410 18 H 0.118213 19 H 0.134726 20 C -0.339718 21 H 0.119913 22 H 0.121273 23 H 0.178079 24 O -0.627806 25 C 0.037785 26 H 0.121326 27 H 0.122491 28 C 0.029915 29 H 0.178183 30 H 0.120332 31 C -0.327317 32 H 0.129309 33 H 0.149445 34 H 0.104163 35 C -0.335173 36 H 0.116591 37 H 0.161213 38 H 0.132231 39 C -0.711384 40 H 0.083710 41 H 0.085563 42 H 0.082882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.942387 2 Mg 0.842587 3 Cl -0.528800 4 Cl -0.521549 5 C -0.500502 9 O -0.626654 10 C 0.324010 13 C 0.046168 17 C 0.289349 20 C 0.079548 24 O -0.627806 25 C 0.281602 28 C 0.328430 31 C 0.055600 35 C 0.074861 39 C -0.459230 Electronic spatial extent (au): = 5511.4462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.1918 Y= 3.8112 Z= 1.1484 Tot= 14.7394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.0482 YY= -111.2284 ZZ= -127.2313 XY= -11.8518 XZ= -1.9088 YZ= -0.7451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2122 YY= 11.6076 ZZ= -4.3954 XY= -11.8518 XZ= -1.9088 YZ= -0.7451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 143.2251 YYY= 41.1631 ZZZ= 9.2391 XYY= 77.8301 XXY= 8.2983 XXZ= 1.5731 XZZ= 34.5881 YZZ= 9.2222 YYZ= 9.2655 XYZ= -5.3715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4213.1603 YYYY= -2671.4321 ZZZZ= -1719.7739 XXXY= -171.6593 XXXZ= -31.7740 YYYX= -100.0874 YYYZ= 10.3267 ZZZX= 7.3476 ZZZY= -7.7417 XXYY= -1244.2444 XXZZ= -898.1110 YYZZ= -697.9839 XXYZ= -8.2706 YYXZ= -37.4816 ZZXY= -33.2526 N-N= 9.735561504560D+02 E-N=-3.280586942174D+03 KE= 5.553032862602D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8723 LenP2D= 23487. 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 0.000092358 0.000226405 -0.000095249 2 12 -0.000309625 -0.000195284 -0.000404874 3 17 0.000169103 -0.000227597 0.000243185 4 17 -0.000127248 0.000185000 -0.000318329 5 6 -0.000118852 0.000333745 0.000143524 6 1 -0.000462806 -0.000063139 -0.000115717 7 1 0.000085720 -0.000035329 0.000165923 8 1 0.000154874 -0.000116891 -0.000044083 9 8 -0.000015068 -0.000888907 -0.000399792 10 6 -0.000073750 0.000024630 -0.000560861 11 1 -0.000153497 -0.000021490 0.000046314 12 1 0.000061722 0.000110840 -0.000143639 13 6 -0.000096916 -0.000005828 0.000448326 14 1 0.000116191 -0.000200540 0.000064626 15 1 -0.000083859 0.000084246 0.000043863 16 1 -0.000114632 -0.000120654 -0.000190204 17 6 0.000389301 0.000596752 0.000628069 18 1 0.000419666 0.000047927 0.000077065 19 1 0.000089019 -0.000109580 -0.000109939 20 6 -0.000049474 0.000077193 0.000189658 21 1 -0.000095005 -0.000017670 0.000005316 22 1 0.000061186 -0.000099778 0.000184889 23 1 -0.000178248 0.000389569 0.000030812 24 8 -0.000242969 -0.002045077 0.000893894 25 6 0.001463205 0.000514782 -0.001884150 26 1 0.000293814 -0.000077469 0.000290896 27 1 -0.000125267 0.000278234 0.000235132 28 6 -0.000854701 0.001128368 0.001279274 29 1 -0.000349872 -0.000242684 -0.000146699 30 1 0.000060239 -0.000110935 -0.000250825 31 6 0.000086269 0.000117909 -0.000387224 32 1 -0.000203185 0.000020045 -0.000195747 33 1 0.000141774 0.000034092 0.000371565 34 1 0.000086380 0.000141848 -0.000091939 35 6 0.000139155 0.000441742 -0.000231408 36 1 0.000251363 -0.000047612 0.000002880 37 1 -0.000016702 -0.000074666 -0.000249394 38 1 -0.000272658 -0.000190675 0.000378311 39 6 -0.000228042 -0.000232173 0.000237708 40 1 0.000035973 0.000020163 0.000102109 41 1 -0.000108950 0.000221646 -0.000077339 42 1 0.000084011 0.000128844 -0.000165929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045077 RMS 0.000406656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972269 RMS 0.000405852 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00492 0.00495 0.00517 0.00548 Eigenvalues --- 0.00568 0.00705 0.00757 0.00782 0.00848 Eigenvalues --- 0.00863 0.00950 0.00976 0.01271 0.01299 Eigenvalues --- 0.01628 0.01739 0.01806 0.03903 0.03949 Eigenvalues --- 0.04225 0.04292 0.04399 0.04544 0.05287 Eigenvalues --- 0.05299 0.05335 0.05492 0.05508 0.05555 Eigenvalues --- 0.05560 0.05769 0.05820 0.05852 0.05891 Eigenvalues --- 0.06099 0.06605 0.07631 0.07733 0.08643 Eigenvalues --- 0.09458 0.09556 0.09651 0.09657 0.09678 Eigenvalues --- 0.09960 0.10459 0.11035 0.11457 0.11964 Eigenvalues --- 0.12229 0.12713 0.12842 0.12876 0.13411 Eigenvalues --- 0.13510 0.13598 0.13736 0.13821 0.14285 Eigenvalues --- 0.15975 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 --- 0.16000 0.19233 0.21947 0.21960 0.21970 Eigenvalues --- 0.23711 0.24008 0.24078 0.24292 0.25000 Eigenvalues --- 0.25000 0.30298 0.30322 0.30479 0.30579 Eigenvalues --- 0.30711 0.31093 0.33519 0.33662 0.33715 Eigenvalues --- 0.33716 0.34184 0.34191 0.34197 0.34232 Eigenvalues --- 0.34253 0.34262 0.34264 0.34278 0.34316 Eigenvalues --- 0.34338 0.34345 0.34363 0.34366 0.34377 Eigenvalues --- 0.34398 0.34407 0.34423 0.34449 0.34565 Eigenvalues --- 0.34643 0.35883 0.36494 0.36636 0.37464 RFO step: Lambda=-7.29662144D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18909313 RMS(Int)= 0.00433672 Iteration 2 RMS(Cart)= 0.01487144 RMS(Int)= 0.00008578 Iteration 3 RMS(Cart)= 0.00010431 RMS(Int)= 0.00008120 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40425 -0.00004 0.00000 -0.00033 -0.00033 4.40392 R2 4.41506 -0.00038 0.00000 -0.00280 -0.00280 4.41226 R3 3.84562 -0.00019 0.00000 -0.00138 -0.00138 3.84424 R4 3.82019 0.00008 0.00000 0.00058 0.00058 3.82077 R5 4.02672 0.00011 0.00000 0.00100 0.00100 4.02772 R6 3.99557 -0.00021 0.00000 -0.00186 -0.00186 3.99371 R7 2.08149 -0.00047 0.00000 -0.00139 -0.00139 2.08011 R8 2.08101 -0.00007 0.00000 -0.00091 -0.00095 2.08006 R9 2.08123 -0.00034 0.00000 -0.00198 -0.00205 2.07917 R10 4.73297 -0.00034 0.00000 -0.01908 -0.01907 4.71391 R11 4.67350 -0.00059 0.00000 -0.02602 -0.02598 4.64752 R12 2.76616 -0.00003 0.00000 -0.00009 -0.00009 2.76606 R13 2.76399 -0.00132 0.00000 -0.00359 -0.00359 2.76040 R14 2.06621 0.00003 0.00000 0.00010 0.00010 2.06631 R15 2.06387 -0.00005 0.00000 -0.00015 -0.00015 2.06373 R16 2.87019 0.00021 0.00000 0.00069 0.00069 2.87087 R17 2.06863 -0.00016 0.00000 -0.00047 -0.00047 2.06817 R18 2.06887 0.00001 0.00000 0.00002 0.00002 2.06888 R19 2.06801 -0.00022 0.00000 -0.00063 -0.00063 2.06738 R20 2.07008 -0.00040 0.00000 -0.00118 -0.00118 2.06890 R21 2.06664 -0.00002 0.00000 -0.00007 -0.00007 2.06658 R22 2.87326 -0.00057 0.00000 -0.00188 -0.00188 2.87138 R23 2.06698 0.00003 0.00000 0.00009 0.00009 2.06707 R24 2.06998 -0.00018 0.00000 -0.00053 -0.00053 2.06945 R25 2.06580 -0.00013 0.00000 -0.00037 -0.00037 2.06543 R26 2.75153 -0.00175 0.00000 -0.00467 -0.00467 2.74685 R27 2.77566 -0.00057 0.00000 -0.00158 -0.00158 2.77408 R28 2.06716 -0.00015 0.00000 -0.00044 -0.00044 2.06672 R29 2.06891 0.00015 0.00000 0.00044 0.00044 2.06935 R30 2.87374 -0.00003 0.00000 -0.00010 -0.00010 2.87364 R31 2.06258 -0.00102 0.00000 -0.00294 -0.00294 2.05964 R32 2.06764 -0.00023 0.00000 -0.00068 -0.00068 2.06696 R33 2.86568 0.00031 0.00000 0.00100 0.00100 2.86668 R34 2.06904 -0.00003 0.00000 -0.00008 -0.00008 2.06897 R35 2.06648 -0.00024 0.00000 -0.00070 -0.00070 2.06578 R36 2.06940 -0.00003 0.00000 -0.00008 -0.00008 2.06932 R37 2.07020 -0.00021 0.00000 -0.00061 -0.00061 2.06959 R38 2.06721 -0.00007 0.00000 -0.00019 -0.00019 2.06702 R39 2.06753 -0.00034 0.00000 -0.00098 -0.00098 2.06655 R40 2.07814 -0.00009 0.00000 -0.00027 -0.00027 2.07787 R41 2.07905 -0.00015 0.00000 -0.00044 -0.00044 2.07860 R42 2.07813 -0.00020 0.00000 -0.00060 -0.00060 2.07753 A1 1.93775 -0.00019 0.00000 -0.00269 -0.00269 1.93506 A2 1.97176 -0.00018 0.00000 -0.00015 -0.00015 1.97161 A3 1.86856 0.00019 0.00000 0.00194 0.00193 1.87049 A4 1.87132 -0.00008 0.00000 -0.00054 -0.00054 1.87078 A5 2.01055 -0.00034 0.00000 -0.00183 -0.00183 2.00872 A6 1.80218 0.00064 0.00000 0.00365 0.00365 1.80583 A7 2.63730 0.00020 0.00000 0.00080 0.00080 2.63810 A8 1.93765 0.00060 0.00000 0.00837 0.00833 1.94598 A9 1.96906 -0.00032 0.00000 -0.00294 -0.00288 1.96618 A10 2.00826 -0.00056 0.00000 -0.00515 -0.00514 2.00312 A11 1.84022 -0.00005 0.00000 0.00656 0.00666 1.84688 A12 1.83372 -0.00022 0.00000 0.00407 0.00423 1.83795 A13 1.86228 0.00060 0.00000 -0.00992 -0.01039 1.85189 A14 1.68727 -0.00058 0.00000 -0.01930 -0.01994 1.66733 A15 1.71771 -0.00038 0.00000 -0.01571 -0.01639 1.70132 A16 2.12072 0.00031 0.00000 0.00111 0.00111 2.12183 A17 2.11237 -0.00049 0.00000 -0.00225 -0.00225 2.11011 A18 2.00658 0.00016 0.00000 0.00049 0.00049 2.00706 A19 1.88411 -0.00002 0.00000 0.00133 0.00133 1.88544 A20 1.84237 -0.00045 0.00000 -0.00328 -0.00327 1.83909 A21 1.94171 0.00066 0.00000 0.00313 0.00313 1.94484 A22 1.89014 0.00014 0.00000 0.00026 0.00026 1.89039 A23 1.95526 -0.00035 0.00000 -0.00164 -0.00164 1.95362 A24 1.94545 0.00001 0.00000 0.00010 0.00010 1.94555 A25 1.95756 -0.00019 0.00000 -0.00155 -0.00155 1.95602 A26 1.90755 0.00020 0.00000 0.00137 0.00137 1.90892 A27 1.93640 0.00006 0.00000 0.00061 0.00061 1.93700 A28 1.88193 -0.00006 0.00000 -0.00079 -0.00079 1.88114 A29 1.89772 0.00004 0.00000 0.00002 0.00002 1.89775 A30 1.88032 -0.00005 0.00000 0.00036 0.00036 1.88068 A31 1.87892 -0.00001 0.00000 -0.00138 -0.00138 1.87753 A32 1.83284 0.00032 0.00000 0.00221 0.00221 1.83505 A33 1.96684 -0.00047 0.00000 -0.00250 -0.00250 1.96434 A34 1.88099 0.00000 0.00000 0.00129 0.00129 1.88228 A35 1.95927 0.00023 0.00000 0.00089 0.00088 1.96015 A36 1.93839 -0.00005 0.00000 -0.00031 -0.00031 1.93808 A37 1.95480 0.00004 0.00000 0.00047 0.00047 1.95527 A38 1.90015 0.00018 0.00000 0.00102 0.00102 1.90117 A39 1.93526 -0.00054 0.00000 -0.00348 -0.00348 1.93178 A40 1.87895 -0.00008 0.00000 -0.00024 -0.00024 1.87871 A41 1.90078 0.00030 0.00000 0.00201 0.00201 1.90279 A42 1.89208 0.00012 0.00000 0.00030 0.00030 1.89238 A43 2.14639 0.00148 0.00000 0.00426 0.00415 2.15054 A44 2.08360 0.00018 0.00000 -0.00111 -0.00120 2.08240 A45 2.02254 -0.00173 0.00000 -0.00877 -0.00884 2.01370 A46 1.83811 0.00009 0.00000 -0.00150 -0.00151 1.83660 A47 1.87893 0.00049 0.00000 0.00508 0.00508 1.88401 A48 1.95863 -0.00047 0.00000 -0.00251 -0.00251 1.95611 A49 1.87659 0.00011 0.00000 0.00233 0.00233 1.87892 A50 1.94963 -0.00010 0.00000 -0.00310 -0.00311 1.94652 A51 1.95569 -0.00007 0.00000 0.00005 0.00006 1.95575 A52 1.85130 -0.00197 0.00000 -0.02238 -0.02237 1.82893 A53 1.87600 0.00012 0.00000 0.00357 0.00356 1.87956 A54 1.93566 0.00127 0.00000 0.00569 0.00562 1.94129 A55 1.88337 0.00056 0.00000 0.00624 0.00622 1.88959 A56 1.95132 0.00036 0.00000 0.00125 0.00123 1.95255 A57 1.96103 -0.00044 0.00000 0.00427 0.00423 1.96526 A58 0.72574 0.00017 0.00000 0.00029 0.00012 0.72586 A59 2.81317 0.00056 0.00000 0.00789 0.00792 2.82108 A60 2.25576 0.00015 0.00000 0.00363 0.00380 2.25956 A61 1.90312 0.00044 0.00000 0.00289 0.00289 1.90601 A62 1.93224 -0.00054 0.00000 -0.00360 -0.00359 1.92865 A63 1.95279 0.00017 0.00000 0.00115 0.00115 1.95394 A64 1.88391 0.00002 0.00000 0.00000 0.00000 1.88391 A65 1.88442 -0.00027 0.00000 -0.00126 -0.00126 1.88316 A66 1.90548 0.00018 0.00000 0.00084 0.00084 1.90631 A67 1.90904 0.00019 0.00000 0.00124 0.00124 1.91028 A68 1.94340 -0.00050 0.00000 -0.00351 -0.00351 1.93990 A69 1.94264 0.00058 0.00000 0.00396 0.00396 1.94660 A70 1.89786 0.00008 0.00000 -0.00016 -0.00016 1.89770 A71 1.88355 -0.00030 0.00000 -0.00107 -0.00107 1.88248 A72 1.88582 -0.00006 0.00000 -0.00049 -0.00049 1.88533 A73 1.95850 0.00007 0.00000 0.00038 0.00038 1.95888 A74 1.97574 -0.00031 0.00000 -0.00205 -0.00205 1.97369 A75 1.96624 0.00007 0.00000 0.00063 0.00063 1.96686 A76 1.85212 0.00003 0.00000 -0.00014 -0.00014 1.85198 A77 1.85332 -0.00002 0.00000 0.00010 0.00010 1.85343 A78 1.84829 0.00017 0.00000 0.00119 0.00119 1.84948 D1 2.20725 -0.00049 0.00000 -0.01457 -0.01457 2.19269 D2 -0.60593 -0.00049 0.00000 -0.01225 -0.01225 -0.61818 D3 0.06679 -0.00008 0.00000 -0.01071 -0.01071 0.05608 D4 -2.74638 -0.00008 0.00000 -0.00840 -0.00840 -2.75478 D5 -2.06368 0.00002 0.00000 -0.01023 -0.01023 -2.07390 D6 1.40633 0.00003 0.00000 -0.00791 -0.00791 1.39842 D7 2.93976 0.00054 0.00000 0.01825 0.01829 2.95805 D8 -0.47636 -0.00006 0.00000 -0.00779 -0.00783 -0.48419 D9 -1.17929 0.00020 0.00000 0.01499 0.01503 -1.16426 D10 1.68777 -0.00039 0.00000 -0.01105 -0.01109 1.67668 D11 0.85486 0.00034 0.00000 0.01578 0.01581 0.87067 D12 -2.56126 -0.00025 0.00000 -0.01026 -0.01030 -2.57157 D13 -0.44795 0.00003 0.00000 0.01711 0.01711 -0.43084 D14 1.61331 0.00016 0.00000 0.02921 0.02940 1.64270 D15 -2.52750 0.00027 0.00000 0.00913 0.00894 -2.51855 D16 -1.47957 0.00014 0.00000 0.00691 0.00691 -1.47267 D17 0.61634 0.00000 0.00000 0.00553 0.00553 0.62187 D18 2.71293 0.00005 0.00000 0.00605 0.00605 2.71898 D19 1.54916 -0.00079 0.00000 -0.06418 -0.06412 1.48504 D20 -2.61651 -0.00028 0.00000 -0.05126 -0.05111 -2.66762 D21 -0.67278 -0.00030 0.00000 -0.04798 -0.04785 -0.72062 D22 -1.51228 0.00070 0.00000 0.06592 0.06592 -1.44636 D23 2.63449 0.00045 0.00000 0.05557 0.05550 2.68998 D24 0.68625 0.00037 0.00000 0.05052 0.05049 0.73674 D25 0.41206 -0.00001 0.00000 0.02949 0.02942 0.44147 D26 1.62298 -0.00010 0.00000 0.02632 0.02628 1.64926 D27 -0.41378 -0.00005 0.00000 -0.02983 -0.02973 -0.44351 D28 3.12825 -0.00070 0.00000 -0.03888 -0.03877 3.08948 D29 -2.22355 0.00011 0.00000 0.00608 0.00608 -2.21747 D30 -0.20519 0.00004 0.00000 0.00538 0.00538 -0.19981 D31 1.90765 0.00014 0.00000 0.00521 0.00521 1.91285 D32 0.60823 -0.00001 0.00000 0.00340 0.00340 0.61162 D33 2.62659 -0.00008 0.00000 0.00270 0.00270 2.62929 D34 -1.54376 0.00002 0.00000 0.00253 0.00253 -1.54123 D35 -2.68970 -0.00004 0.00000 -0.00200 -0.00200 -2.69169 D36 -0.68875 0.00010 0.00000 -0.00010 -0.00009 -0.68885 D37 1.42357 -0.00001 0.00000 -0.00045 -0.00045 1.42312 D38 0.76009 -0.00007 0.00000 0.00002 0.00002 0.76011 D39 2.76104 0.00007 0.00000 0.00192 0.00192 2.76296 D40 -1.40983 -0.00004 0.00000 0.00157 0.00156 -1.40827 D41 1.01964 0.00018 0.00000 0.01263 0.01263 1.03227 D42 3.10575 0.00012 0.00000 0.01158 0.01158 3.11733 D43 -1.10645 0.00022 0.00000 0.01325 0.01325 -1.09320 D44 -1.09110 -0.00002 0.00000 0.00985 0.00985 -1.08125 D45 0.99501 -0.00008 0.00000 0.00880 0.00880 1.00381 D46 3.06599 0.00002 0.00000 0.01047 0.01048 3.07647 D47 3.07092 0.00006 0.00000 0.01061 0.01061 3.08153 D48 -1.12616 -0.00001 0.00000 0.00956 0.00956 -1.11660 D49 0.94483 0.00009 0.00000 0.01123 0.01123 0.95606 D50 1.10517 -0.00013 0.00000 -0.00864 -0.00864 1.09653 D51 -3.10222 -0.00009 0.00000 -0.00798 -0.00798 -3.11020 D52 -1.02210 -0.00015 0.00000 -0.00908 -0.00908 -1.03118 D53 -1.01988 0.00006 0.00000 -0.00563 -0.00563 -1.02552 D54 1.05592 0.00010 0.00000 -0.00498 -0.00498 1.05094 D55 3.13603 0.00003 0.00000 -0.00607 -0.00607 3.12996 D56 -3.12706 -0.00007 0.00000 -0.00768 -0.00768 -3.13475 D57 -1.05126 -0.00003 0.00000 -0.00703 -0.00703 -1.05829 D58 1.02885 -0.00009 0.00000 -0.00812 -0.00812 1.02073 D59 -0.72176 0.00008 0.00000 -0.00906 -0.00906 -0.73082 D60 -2.72020 -0.00031 0.00000 -0.01327 -0.01327 -2.73347 D61 1.40304 -0.00026 0.00000 -0.01527 -0.01527 1.38777 D62 2.68551 0.00040 0.00000 0.01511 0.01510 2.70061 D63 0.68706 0.00001 0.00000 0.01090 0.01090 0.69796 D64 -1.47288 0.00006 0.00000 0.00890 0.00890 -1.46398 D65 -0.31904 0.00021 0.00000 0.04028 0.04023 -0.27881 D66 -2.33022 0.00046 0.00000 0.04229 0.04224 -2.28798 D67 1.80305 0.00013 0.00000 0.03106 0.03101 1.83407 D68 2.56701 0.00013 0.00000 0.01796 0.01801 2.58502 D69 0.55584 0.00038 0.00000 0.01997 0.02002 0.57585 D70 -1.59408 0.00005 0.00000 0.00874 0.00879 -1.58529 D71 -3.12029 0.00027 0.00000 0.00912 0.00912 -3.11117 D72 -1.02227 0.00017 0.00000 0.00751 0.00751 -1.01476 D73 1.08313 0.00015 0.00000 0.00719 0.00719 1.09032 D74 -1.06052 0.00000 0.00000 0.00345 0.00345 -1.05707 D75 1.03750 -0.00010 0.00000 0.00184 0.00184 1.03934 D76 -3.14028 -0.00011 0.00000 0.00152 0.00152 -3.13876 D77 1.04646 0.00002 0.00000 0.00429 0.00429 1.05075 D78 -3.13870 -0.00008 0.00000 0.00267 0.00267 -3.13603 D79 -1.03330 -0.00009 0.00000 0.00236 0.00235 -1.03095 D80 -2.28405 0.00047 0.00000 0.09919 0.09923 -2.18482 D81 -1.35327 0.00085 0.00000 0.10200 0.10202 -1.25125 D82 -0.27789 -0.00010 0.00000 0.09524 0.09524 -0.18266 D83 0.65289 0.00028 0.00000 0.09805 0.09802 0.75092 D84 1.88711 -0.00002 0.00000 0.10584 0.10583 1.99294 D85 2.81789 0.00036 0.00000 0.10865 0.10862 2.92651 D86 3.11694 0.00076 0.00000 0.01455 0.01457 3.13150 D87 -1.09613 0.00074 0.00000 0.01418 0.01419 -1.08193 D88 1.03364 0.00070 0.00000 0.01350 0.01352 1.04715 D89 -1.10393 -0.00065 0.00000 -0.00902 -0.00903 -1.11296 D90 0.96620 -0.00068 0.00000 -0.00939 -0.00941 0.95679 D91 3.09596 -0.00071 0.00000 -0.01007 -0.01008 3.08588 D92 1.01684 0.00002 0.00000 0.00308 0.00308 1.01991 D93 3.08696 0.00000 0.00000 0.00271 0.00270 3.08966 D94 -1.06646 -0.00004 0.00000 0.00203 0.00203 -1.06444 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.926088 0.001800 NO RMS Displacement 0.198527 0.001200 NO Predicted change in Energy=-3.966060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.113704 -0.033635 0.056916 2 12 0 3.072233 -0.593899 0.205188 3 17 0 1.377211 -0.459644 -1.682829 4 17 0 0.859085 -0.518075 2.123461 5 6 0 3.429793 1.488506 0.485400 6 1 0 4.361972 1.666239 1.043155 7 1 0 3.541062 2.031309 -0.465691 8 1 0 2.648089 2.018622 1.049732 9 8 0 -1.821951 -1.130331 -0.075248 10 6 0 -2.281793 -1.969127 1.032675 11 1 0 -2.450931 -2.977799 0.645896 12 1 0 -1.445540 -2.006348 1.734052 13 6 0 -3.528410 -1.394533 1.683641 14 1 0 -4.355302 -1.296585 0.973411 15 1 0 -3.856629 -2.059190 2.489311 16 1 0 -3.324337 -0.413513 2.122746 17 6 0 -2.413777 -1.443525 -1.373485 18 1 0 -3.485664 -1.603447 -1.218224 19 1 0 -2.293385 -0.534306 -1.969098 20 6 0 -1.745308 -2.629901 -2.047609 21 1 0 -1.861954 -3.550319 -1.468194 22 1 0 -2.211273 -2.791897 -3.025308 23 1 0 -0.680259 -2.437540 -2.200140 24 8 0 -0.758299 1.870170 -0.162073 25 6 0 -1.862868 2.429447 0.599508 26 1 0 -2.623171 1.643624 0.622188 27 1 0 -2.272279 3.271357 0.031432 28 6 0 0.110268 2.851409 -0.823680 29 1 0 1.098947 2.392682 -0.823421 30 1 0 0.145999 3.743289 -0.191504 31 6 0 -0.372685 3.152496 -2.229859 32 1 0 0.290799 3.893383 -2.687647 33 1 0 -0.345134 2.249720 -2.845686 34 1 0 -1.388410 3.561616 -2.235035 35 6 0 -1.440938 2.838286 2.002093 36 1 0 -2.309592 3.223666 2.546463 37 1 0 -1.029412 1.988240 2.553922 38 1 0 -0.682767 3.626045 1.979546 39 6 0 3.760615 -2.586154 0.052109 40 1 0 4.101394 -2.831714 -0.964060 41 1 0 4.608429 -2.801929 0.718850 42 1 0 2.984296 -3.323492 0.301705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.238221 0.000000 3 Cl 2.330456 2.540813 0.000000 4 Cl 2.334867 2.929769 3.841837 0.000000 5 C 3.880320 2.131380 3.565052 3.649404 0.000000 6 H 4.888141 2.733833 4.567184 4.267143 1.100745 7 H 4.230181 2.749835 3.516891 4.516200 1.100722 8 H 3.581193 2.778204 3.901771 3.284548 1.100252 9 O 2.034285 4.931474 3.642633 3.520956 5.895205 10 C 3.065753 5.589417 4.800085 3.627737 6.699026 11 H 3.804947 6.031794 5.139916 4.380599 7.386240 12 H 2.911729 4.974204 4.694176 2.770901 6.127153 13 C 4.019763 6.811411 6.022645 4.495746 7.626551 14 H 4.519531 7.500147 6.373209 5.396158 8.282668 15 H 4.901929 7.441332 6.881743 4.974620 8.348278 16 H 3.836681 6.680245 6.048891 4.184728 7.205335 17 C 3.053551 5.771514 3.928780 4.878188 6.797026 18 H 3.931972 6.786111 5.017140 5.587641 7.764409 19 H 3.017684 5.789726 3.682499 5.165982 6.547602 20 C 3.719107 5.694656 3.820106 5.351682 7.082308 21 H 4.213004 5.990561 4.482246 5.431256 7.563655 22 H 4.637662 6.571357 4.485407 6.411489 7.903705 23 H 3.345751 4.823465 2.900495 4.974681 6.286374 24 O 2.021864 4.569408 3.507297 3.680123 4.254997 25 C 3.069325 5.800977 4.904491 4.291776 5.376863 26 H 3.070856 6.133353 5.073450 4.364959 6.056495 27 H 3.947540 6.598045 5.493436 5.342454 5.991516 28 C 3.024747 4.658536 3.647788 4.538699 3.819743 29 H 2.851760 3.724454 2.991952 4.148994 2.821947 30 H 3.793984 5.247038 4.626508 4.901711 4.040488 31 C 3.930374 5.642020 4.050794 5.825954 4.959871 32 H 4.808090 6.020014 4.597695 6.552150 5.070004 33 H 3.700321 5.391883 3.414582 5.814057 5.091724 34 H 4.450140 6.566607 4.911632 6.378996 5.908775 35 C 3.713919 5.947897 5.691833 4.070625 5.276958 36 H 4.650783 7.001387 6.711647 4.921389 6.340292 37 H 3.340889 5.385860 5.452892 3.167543 4.940954 38 H 4.172960 5.920836 5.860833 4.423997 4.869773 39 C 4.639582 2.113382 3.634924 4.121447 4.110966 40 H 5.161268 2.726560 3.683003 5.039671 4.606114 41 H 5.513632 2.738456 4.657802 4.609393 4.455504 42 H 4.525558 2.732714 3.837019 3.963039 4.836066 6 7 8 9 10 6 H 0.000000 7 H 1.756071 0.000000 8 H 1.749747 1.758996 0.000000 9 O 6.878411 6.237814 5.582360 0.000000 10 C 7.573349 7.221788 6.340833 1.463738 0.000000 11 H 8.254729 7.888648 7.150336 2.080577 1.093446 12 H 6.905971 6.782901 5.781563 2.045154 1.092077 13 C 8.487443 8.144535 7.085239 2.464852 1.519200 14 H 9.207283 8.688985 7.748800 2.746852 2.180657 15 H 9.138687 8.954890 7.811037 3.402890 2.147093 16 H 8.035561 7.733749 6.537317 2.757203 2.166815 17 C 7.837191 6.954040 6.594007 1.460742 2.466432 18 H 8.797163 7.946863 7.475689 2.073204 2.578677 19 H 7.629538 6.548541 6.328423 2.040628 3.327084 20 C 8.081369 7.223231 7.106633 2.478870 3.195715 21 H 8.500389 7.832762 7.595626 2.792533 2.988441 22 H 8.923840 7.931224 7.959927 3.408112 4.141154 23 H 7.265264 6.387369 6.441813 2.743615 3.638052 24 O 5.264156 4.313080 3.618562 3.184635 4.299844 25 C 6.287126 5.522285 4.551946 3.623395 4.439660 26 H 6.997853 6.271487 5.301848 2.970387 3.651987 27 H 6.900238 5.964880 5.178445 4.425950 5.335284 28 C 4.792358 3.545570 3.262474 4.488639 5.692590 29 H 3.828728 2.494492 2.459362 4.637136 5.822360 30 H 4.859316 3.812153 3.282620 5.257234 6.326490 31 C 5.944625 4.436977 4.600702 5.008525 6.365520 32 H 5.954285 4.355299 4.799953 6.043678 7.404597 33 H 6.133547 4.562303 4.918036 4.613140 6.049050 34 H 6.885193 5.456383 5.428061 5.183338 6.485767 35 C 5.997252 5.617963 4.277731 4.495602 4.975743 36 H 7.013935 6.687671 5.317042 5.105727 5.409013 37 H 5.608309 5.478061 3.973352 4.155254 4.420792 38 H 5.492455 5.134501 3.813524 5.305000 5.895710 39 C 4.407567 4.651589 4.841170 5.770675 6.152473 40 H 4.932382 4.920501 5.449148 6.226613 6.743596 41 H 4.486695 5.089458 5.214415 6.691383 6.947460 42 H 5.229259 5.438085 5.404698 5.296419 5.486375 11 12 13 14 15 11 H 0.000000 12 H 1.771612 0.000000 13 C 2.178212 2.171452 0.000000 14 H 2.561323 3.090153 1.094426 0.000000 15 H 2.493594 2.527164 1.094807 1.768670 0.000000 16 H 3.085366 2.493608 1.094010 1.778672 1.768038 17 C 2.536390 3.303186 3.254355 3.049431 4.169179 18 H 2.536623 3.611145 2.909689 2.377751 3.753816 19 H 3.582411 4.074195 3.950668 3.673000 4.964515 20 C 2.806048 3.844429 4.315995 4.209081 5.036569 21 H 2.268049 3.579333 4.166359 4.154219 4.675899 22 H 3.683712 4.884152 5.085438 4.777298 5.801300 23 H 3.395155 4.031061 4.927838 4.987900 5.676568 24 O 5.198136 4.369780 4.662452 4.925048 5.662981 25 C 5.439327 4.597567 4.309547 4.498371 5.262537 26 H 4.624692 3.993163 3.343133 3.430520 4.326477 27 H 6.281833 5.606833 5.106681 5.108073 6.079973 28 C 6.534452 5.706166 6.128186 6.354268 7.129248 29 H 6.603226 5.689161 6.483887 6.825550 7.439832 30 H 7.253847 6.268898 6.588980 6.857045 7.541655 31 C 7.083049 6.593730 6.778610 6.776172 7.846662 32 H 8.114354 7.574505 7.852170 7.869268 8.912642 33 H 6.629667 6.348150 6.627868 6.575959 7.704512 34 H 7.224448 6.838064 6.670759 6.534423 7.746290 35 C 6.056913 4.852045 4.730296 5.162253 5.482537 36 H 6.487704 5.362802 4.853632 5.205006 5.505012 37 H 5.506616 4.099034 4.294826 4.934535 4.937512 38 H 6.965327 5.689107 5.778533 6.223513 6.531092 39 C 6.252141 5.501741 7.563845 8.269213 8.014989 40 H 6.748797 6.223304 8.203031 8.810568 8.709345 41 H 7.061926 6.189840 8.313828 9.092817 8.680057 42 H 5.457074 4.838381 6.931520 7.643901 7.292621 16 17 18 19 20 16 H 0.000000 17 C 3.756817 0.000000 18 H 3.550218 1.094816 0.000000 19 H 4.221450 1.093586 1.768729 0.000000 20 C 4.979716 1.519468 2.184107 2.167504 0.000000 21 H 4.987280 2.179921 2.547396 3.087616 1.093845 22 H 5.779107 2.141876 2.510386 2.493800 1.095108 23 H 5.456664 2.162524 3.087097 2.505566 1.092977 24 O 4.125550 3.897269 4.540924 3.376882 4.977959 25 C 3.540984 4.381337 4.711884 3.945493 5.711222 26 H 2.641046 3.681990 3.830729 3.401015 5.114830 27 H 4.365626 4.921781 5.176646 4.299493 6.278930 28 C 5.580113 5.011941 5.738653 4.307273 5.914891 29 H 6.009998 5.230515 6.094553 4.624690 5.900405 30 H 5.888802 5.903607 6.544518 5.235289 6.902153 31 C 6.354041 5.101259 5.773477 4.165284 5.945875 32 H 7.399895 6.125712 6.829057 5.176751 6.863572 33 H 6.376032 4.481821 5.230531 3.509258 5.138883 34 H 6.208036 5.181224 5.666591 4.203127 6.204627 35 C 3.759780 5.538488 5.854941 5.279337 6.811300 36 H 3.799779 6.095861 6.233541 5.874768 7.462450 37 H 3.349778 5.396111 5.758687 5.330908 6.558493 38 H 4.828709 6.319791 6.740145 5.957718 7.515573 39 C 7.694443 6.439025 7.422130 6.704199 5.892870 40 H 8.397473 6.673990 7.690038 6.868871 5.949683 41 H 8.402632 7.452147 8.408504 7.746109 6.932017 42 H 7.182131 5.956486 6.865065 6.386706 5.326302 21 22 23 24 25 21 H 0.000000 22 H 1.766871 0.000000 23 H 1.780569 1.774958 0.000000 24 O 5.683811 5.660752 4.766149 0.000000 25 C 6.327163 6.365776 5.737958 1.453572 0.000000 26 H 5.650327 5.757407 5.328823 2.035715 1.093659 27 H 6.996607 6.790466 6.332926 2.071933 1.095052 28 C 6.729575 6.487189 5.522008 1.467979 2.469167 29 H 6.670977 6.533432 5.328413 2.039550 3.286097 30 H 7.671931 7.503054 6.551333 2.080191 2.527336 31 C 6.908385 6.272874 5.598570 2.463493 3.278531 32 H 7.844113 7.146142 6.423489 3.401841 4.193660 33 H 6.151315 5.378907 4.743359 2.741631 3.768976 34 H 7.168815 6.455134 6.040908 2.748672 3.088940 35 C 7.282473 7.587301 6.787617 2.467157 1.520664 36 H 7.886997 8.200079 7.565331 3.402151 2.149646 37 H 6.895374 7.441392 6.504656 2.732046 2.170035 38 H 8.048453 8.280995 7.364567 2.770440 2.174624 39 C 5.903746 6.721330 4.981574 6.350219 7.555096 40 H 6.027608 6.640790 4.954540 6.809369 8.105368 41 H 6.870888 7.779920 6.051735 7.169818 8.322212 42 H 5.164313 6.192378 4.524721 6.418429 7.528611 26 27 28 29 30 26 H 0.000000 27 H 1.766814 0.000000 28 C 3.319784 2.565951 0.000000 29 H 4.062639 3.587201 1.089916 0.000000 30 H 3.569172 2.473962 1.093788 1.769623 0.000000 31 C 3.933898 2.955677 1.516983 2.172806 2.184710 32 H 4.950520 3.788097 2.143053 2.525974 2.504840 33 H 4.193204 3.610463 2.158224 2.489050 3.084905 34 H 3.656097 2.449969 2.177694 3.089661 2.561920 35 C 2.174633 2.182242 3.223571 3.825325 2.854693 36 H 2.509521 2.515759 4.165593 4.864647 3.714350 37 H 2.527929 3.090965 3.667715 4.012472 3.463980 38 H 3.088297 2.539192 3.014472 3.542925 2.326813 39 C 7.679110 8.408726 6.607506 5.713129 7.292917 40 H 8.231926 8.880438 6.945983 6.027336 7.711851 41 H 8.489306 9.203340 7.387359 6.455931 7.973825 42 H 7.497908 8.437811 6.903327 6.123324 7.631420 31 32 33 34 35 31 C 0.000000 32 H 1.094849 0.000000 33 H 1.093163 1.769468 0.000000 34 H 1.095036 1.770500 1.783926 0.000000 35 C 4.375993 5.109385 5.004814 4.298746 0.000000 36 H 5.154602 5.882726 5.820905 4.881137 1.095178 37 H 4.967026 5.731194 5.449072 5.053563 1.093822 38 H 4.247292 4.775143 5.029029 4.273731 1.093571 39 C 7.431262 7.844125 6.974244 8.338979 7.764222 40 H 7.578284 7.919490 7.009501 8.522206 8.465483 41 H 8.304309 8.664488 7.922301 9.229421 8.369801 42 H 7.721175 8.262835 7.214698 8.541681 7.774414 36 37 38 39 40 36 H 0.000000 37 H 1.779100 0.000000 38 H 1.769142 1.769880 0.000000 39 C 8.764886 7.080149 7.877187 0.000000 40 H 9.491688 7.869773 8.558952 1.099559 0.000000 41 H 9.354516 7.622234 8.420508 1.099950 1.757884 42 H 8.713751 7.028287 8.034834 1.099380 1.758385 41 42 41 H 0.000000 42 H 1.756088 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 0.124360 -0.070076 -0.027151 2 12 0 -3.071285 -0.459070 -0.377308 3 17 0 -1.489869 -0.445162 1.611324 4 17 0 -0.744334 -0.468811 -2.157406 5 6 0 -3.303063 1.643581 -0.637915 6 1 0 -4.189074 1.879285 -1.247068 7 1 0 -3.443934 2.175928 0.315160 8 1 0 -2.462070 2.140863 -1.143875 9 8 0 1.762443 -1.257332 0.185975 10 6 0 2.245046 -2.101047 -0.908451 11 1 0 2.337964 -3.123402 -0.531911 12 1 0 1.452311 -2.082686 -1.659361 13 6 0 3.557046 -1.582459 -1.472093 14 1 0 4.343047 -1.539835 -0.711728 15 1 0 3.899011 -2.250284 -2.269382 16 1 0 3.431067 -0.585019 -1.903489 17 6 0 2.257042 -1.622408 1.511063 18 1 0 3.326709 -1.836079 1.417356 19 1 0 2.147678 -0.717930 2.115950 20 6 0 1.488333 -2.782710 2.120627 21 1 0 1.592397 -3.698435 1.531463 22 1 0 1.884828 -2.984958 3.121202 23 1 0 0.427324 -2.536965 2.212652 24 8 0 0.851869 1.793269 0.267143 25 6 0 2.028229 2.305856 -0.415722 26 1 0 2.746896 1.481509 -0.407997 27 1 0 2.445175 3.115639 0.192182 28 6 0 -0.003582 2.808035 0.894373 29 1 0 -1.012776 2.402146 0.825830 30 1 0 0.045412 3.710739 0.278664 31 6 0 0.407638 3.060285 2.332603 32 1 0 -0.243372 3.827572 2.764058 33 1 0 0.295999 2.150305 2.927984 34 1 0 1.440930 3.415137 2.406711 35 6 0 1.714284 2.759172 -1.832889 36 1 0 2.633257 3.107029 -2.316522 37 1 0 1.293817 1.941113 -2.424864 38 1 0 0.997849 3.585343 -1.840580 39 6 0 -3.869697 -2.414483 -0.304625 40 1 0 -4.284028 -2.658255 0.684281 41 1 0 -4.685290 -2.574359 -1.025136 42 1 0 -3.118723 -3.187567 -0.521459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3307950 0.2734509 0.2276330 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 981.9557033193 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= 8781 LenP2D= 23618. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.25D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999070 -0.012944 0.030711 0.027366 Ang= -4.94 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.966673401 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8781 LenP2D= 23618. 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 -0.005810210 0.002663118 0.003210152 2 12 0.013427173 -0.000801594 0.005404701 3 17 -0.008542099 -0.000152724 -0.009381368 4 17 -0.003197434 -0.002266831 -0.000681738 5 6 0.000224451 -0.000281458 -0.001104787 6 1 -0.000419613 0.000964244 0.000085855 7 1 0.001433042 0.000752989 -0.000638934 8 1 0.000067440 0.000369261 0.001376282 9 8 0.000845070 0.000231194 0.000012998 10 6 0.000022621 -0.000456370 0.000587269 11 1 0.000036242 0.000119051 -0.000162455 12 1 0.000067750 -0.000023661 0.000033075 13 6 0.000044582 0.000134975 -0.000197694 14 1 -0.000134143 -0.000067099 0.000052014 15 1 0.000139952 -0.000030351 -0.000070975 16 1 -0.000017275 0.000021931 -0.000073053 17 6 -0.000326886 0.000102751 0.000210693 18 1 -0.000036893 0.000091894 -0.000200085 19 1 -0.000132143 0.000018768 -0.000187895 20 6 -0.000023832 0.000008604 -0.000124807 21 1 0.000118701 0.000117420 -0.000014728 22 1 0.000061861 -0.000071517 0.000015173 23 1 -0.000031867 -0.000320748 -0.000184810 24 8 -0.001209314 -0.000561622 -0.000406467 25 6 0.000094874 0.000069685 -0.000116159 26 1 -0.000290321 0.000040531 0.000186880 27 1 0.000105966 -0.000117180 -0.000076193 28 6 0.000571951 -0.000900958 0.000793516 29 1 0.001759442 0.001735675 -0.000986822 30 1 0.000149298 -0.000217922 -0.000266922 31 6 -0.000256577 -0.000081168 0.000287547 32 1 -0.000042847 -0.000060007 0.000096198 33 1 -0.000072608 -0.000041790 -0.000057194 34 1 0.000053978 -0.000050439 -0.000158640 35 6 -0.000116893 0.000156346 0.000216189 36 1 0.000035308 0.000002393 0.000023995 37 1 0.000116146 0.000074247 -0.000039004 38 1 -0.000045684 -0.000066009 0.000130461 39 6 0.001819093 0.000886238 0.002644601 40 1 -0.000256108 0.000167201 -0.000350458 41 1 -0.000019214 -0.001236793 0.000073792 42 1 -0.000212978 -0.000922276 0.000039799 ------------------------------------------------------------------- Cartesian Forces: Max 0.013427173 RMS 0.001937082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031937414 RMS 0.007313980 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 2 1 DE= 5.68D-03 DEPred=-3.97D-04 R=-1.43D+01 Trust test=-1.43D+01 RLast= 3.16D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88526. Iteration 1 RMS(Cart)= 0.17079218 RMS(Int)= 0.00370148 Iteration 2 RMS(Cart)= 0.01060924 RMS(Int)= 0.00001279 Iteration 3 RMS(Cart)= 0.00004429 RMS(Int)= 0.00000826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40392 0.00157 0.00029 0.00000 0.00029 4.40421 R2 4.41226 -0.00147 0.00248 0.00000 0.00248 4.41474 R3 3.84424 -0.00044 0.00122 0.00000 0.00122 3.84546 R4 3.82077 -0.00630 -0.00052 0.00000 -0.00052 3.82025 R5 4.02772 -0.00162 -0.00089 0.00000 -0.00089 4.02684 R6 3.99371 0.00131 0.00165 0.00000 0.00165 3.99536 R7 2.08011 -0.00016 0.00123 0.00000 0.00123 2.08134 R8 2.08006 0.00654 0.00084 0.00000 0.00085 2.08091 R9 2.07917 0.00163 0.00182 0.00000 0.00182 2.08100 R10 4.71391 0.00913 0.01688 0.00000 0.01688 4.73078 R11 4.64752 0.00718 0.02300 0.00000 0.02299 4.67051 R12 2.76606 0.00025 0.00008 0.00000 0.00008 2.76615 R13 2.76040 0.00060 0.00318 0.00000 0.00318 2.76358 R14 2.06631 -0.00006 -0.00009 0.00000 -0.00009 2.06623 R15 2.06373 0.00007 0.00013 0.00000 0.00013 2.06386 R16 2.87087 -0.00013 -0.00061 0.00000 -0.00061 2.87027 R17 2.06817 0.00006 0.00041 0.00000 0.00041 2.06858 R18 2.06888 -0.00007 -0.00002 0.00000 -0.00002 2.06887 R19 2.06738 -0.00001 0.00055 0.00000 0.00055 2.06793 R20 2.06890 0.00000 0.00104 0.00000 0.00104 2.06995 R21 2.06658 0.00011 0.00006 0.00000 0.00006 2.06664 R22 2.87138 0.00039 0.00167 0.00000 0.00167 2.87304 R23 2.06707 -0.00012 -0.00008 0.00000 -0.00008 2.06699 R24 2.06945 -0.00003 0.00047 0.00000 0.00047 2.06992 R25 2.06543 -0.00006 0.00033 0.00000 0.00033 2.06576 R26 2.74685 0.00031 0.00414 0.00000 0.00414 2.75099 R27 2.77408 0.00771 0.00140 0.00000 0.00140 2.77548 R28 2.06672 0.00018 0.00039 0.00000 0.00039 2.06711 R29 2.06935 -0.00009 -0.00039 0.00000 -0.00039 2.06896 R30 2.87364 0.00036 0.00009 0.00000 0.00009 2.87373 R31 2.05964 0.01549 0.00260 0.00000 0.00260 2.06225 R32 2.06696 -0.00033 0.00060 0.00000 0.00060 2.06756 R33 2.86668 -0.00011 -0.00088 0.00000 -0.00088 2.86580 R34 2.06897 -0.00011 0.00007 0.00000 0.00007 2.06904 R35 2.06578 0.00006 0.00062 0.00000 0.00062 2.06640 R36 2.06932 -0.00007 0.00007 0.00000 0.00007 2.06939 R37 2.06959 -0.00002 0.00054 0.00000 0.00054 2.07013 R38 2.06702 -0.00003 0.00017 0.00000 0.00017 2.06719 R39 2.06655 -0.00008 0.00086 0.00000 0.00086 2.06741 R40 2.07787 0.00021 0.00024 0.00000 0.00024 2.07810 R41 2.07860 0.00027 0.00039 0.00000 0.00039 2.07900 R42 2.07753 0.00078 0.00053 0.00000 0.00053 2.07806 A1 1.93506 0.01048 0.00238 0.00000 0.00238 1.93744 A2 1.97161 -0.00784 0.00013 0.00000 0.00014 1.97175 A3 1.87049 -0.00567 -0.00171 0.00000 -0.00171 1.86878 A4 1.87078 -0.00592 0.00048 0.00000 0.00048 1.87126 A5 2.00872 0.00945 0.00162 0.00000 0.00162 2.01034 A6 1.80583 -0.00159 -0.00323 0.00000 -0.00323 1.80260 A7 2.63810 -0.00365 -0.00071 0.00000 -0.00071 2.63739 A8 1.94598 -0.01594 -0.00737 0.00000 -0.00737 1.93861 A9 1.96618 0.01243 0.00255 0.00000 0.00255 1.96873 A10 2.00312 0.01232 0.00455 0.00000 0.00454 2.00767 A11 1.84688 0.00127 -0.00590 0.00000 -0.00591 1.84097 A12 1.83795 0.00036 -0.00374 0.00000 -0.00376 1.83419 A13 1.85189 -0.01168 0.00919 0.00000 0.00924 1.86113 A14 1.66733 0.00858 0.01765 0.00000 0.01771 1.68505 A15 1.70132 0.01102 0.01451 0.00000 0.01458 1.71590 A16 2.12183 -0.00038 -0.00098 0.00000 -0.00098 2.12084 A17 2.11011 0.00053 0.00200 0.00000 0.00200 2.11211 A18 2.00706 -0.00014 -0.00043 0.00000 -0.00043 2.00663 A19 1.88544 -0.00007 -0.00118 0.00000 -0.00118 1.88426 A20 1.83909 0.00000 0.00290 0.00000 0.00290 1.84199 A21 1.94484 -0.00007 -0.00277 0.00000 -0.00277 1.94207 A22 1.89039 0.00000 -0.00023 0.00000 -0.00023 1.89017 A23 1.95362 0.00005 0.00145 0.00000 0.00145 1.95507 A24 1.94555 0.00008 -0.00009 0.00000 -0.00009 1.94546 A25 1.95602 0.00017 0.00137 0.00000 0.00137 1.95738 A26 1.90892 -0.00024 -0.00121 0.00000 -0.00121 1.90771 A27 1.93700 0.00001 -0.00054 0.00000 -0.00054 1.93646 A28 1.88114 0.00000 0.00070 0.00000 0.00070 1.88184 A29 1.89775 -0.00004 -0.00002 0.00000 -0.00002 1.89772 A30 1.88068 0.00010 -0.00032 0.00000 -0.00032 1.88037 A31 1.87753 -0.00005 0.00123 0.00000 0.00123 1.87876 A32 1.83505 0.00006 -0.00195 0.00000 -0.00195 1.83309 A33 1.96434 0.00027 0.00221 0.00000 0.00221 1.96656 A34 1.88228 -0.00005 -0.00114 0.00000 -0.00114 1.88113 A35 1.96015 -0.00015 -0.00078 0.00000 -0.00078 1.95937 A36 1.93808 -0.00007 0.00027 0.00000 0.00027 1.93835 A37 1.95527 -0.00010 -0.00042 0.00000 -0.00042 1.95485 A38 1.90117 0.00005 -0.00090 0.00000 -0.00090 1.90027 A39 1.93178 0.00051 0.00308 0.00000 0.00308 1.93486 A40 1.87871 -0.00001 0.00021 0.00000 0.00021 1.87892 A41 1.90279 -0.00022 -0.00178 0.00000 -0.00178 1.90101 A42 1.89238 -0.00024 -0.00027 0.00000 -0.00027 1.89211 A43 2.15054 -0.00490 -0.00367 0.00000 -0.00366 2.14688 A44 2.08240 0.02240 0.00106 0.00000 0.00107 2.08347 A45 2.01370 -0.01600 0.00782 0.00000 0.00783 2.02153 A46 1.83660 0.00018 0.00134 0.00000 0.00134 1.83794 A47 1.88401 -0.00018 -0.00450 0.00000 -0.00450 1.87951 A48 1.95611 0.00014 0.00222 0.00000 0.00222 1.95834 A49 1.87892 0.00000 -0.00206 0.00000 -0.00206 1.87686 A50 1.94652 -0.00020 0.00275 0.00000 0.00275 1.94927 A51 1.95575 0.00006 -0.00005 0.00000 -0.00005 1.95570 A52 1.82893 0.03194 0.01980 0.00000 0.01980 1.84873 A53 1.87956 0.00088 -0.00315 0.00000 -0.00315 1.87641 A54 1.94129 -0.02368 -0.00498 0.00000 -0.00497 1.93631 A55 1.88959 -0.01837 -0.00551 0.00000 -0.00551 1.88408 A56 1.95255 0.00265 -0.00109 0.00000 -0.00109 1.95146 A57 1.96526 0.00804 -0.00374 0.00000 -0.00374 1.96152 A58 0.72586 -0.00317 -0.00011 0.00000 -0.00009 0.72577 A59 2.82108 -0.02351 -0.00701 0.00000 -0.00701 2.81407 A60 2.25956 -0.01106 -0.00337 0.00000 -0.00339 2.25617 A61 1.90601 -0.00012 -0.00256 0.00000 -0.00256 1.90345 A62 1.92865 0.00004 0.00318 0.00000 0.00318 1.93183 A63 1.95394 0.00022 -0.00102 0.00000 -0.00102 1.95292 A64 1.88391 0.00003 0.00000 0.00000 0.00000 1.88391 A65 1.88316 -0.00004 0.00111 0.00000 0.00112 1.88428 A66 1.90631 -0.00014 -0.00074 0.00000 -0.00074 1.90557 A67 1.91028 0.00005 -0.00109 0.00000 -0.00109 1.90918 A68 1.93990 0.00000 0.00311 0.00000 0.00311 1.94300 A69 1.94660 0.00016 -0.00350 0.00000 -0.00350 1.94310 A70 1.89770 0.00000 0.00014 0.00000 0.00014 1.89784 A71 1.88248 -0.00009 0.00095 0.00000 0.00095 1.88343 A72 1.88533 -0.00013 0.00043 0.00000 0.00043 1.88576 A73 1.95888 -0.00093 -0.00034 0.00000 -0.00034 1.95854 A74 1.97369 0.00180 0.00182 0.00000 0.00182 1.97551 A75 1.96686 0.00040 -0.00055 0.00000 -0.00055 1.96631 A76 1.85198 -0.00011 0.00012 0.00000 0.00012 1.85211 A77 1.85343 -0.00037 -0.00009 0.00000 -0.00009 1.85334 A78 1.84948 -0.00093 -0.00106 0.00000 -0.00106 1.84843 D1 2.19269 0.00497 0.01289 0.00000 0.01289 2.20558 D2 -0.61818 0.00499 0.01085 0.00000 0.01085 -0.60733 D3 0.05608 0.00090 0.00948 0.00000 0.00948 0.06556 D4 -2.75478 0.00092 0.00743 0.00000 0.00743 -2.74735 D5 -2.07390 -0.00633 0.00905 0.00000 0.00905 -2.06485 D6 1.39842 -0.00631 0.00701 0.00000 0.00701 1.40542 D7 2.95805 -0.01721 -0.01619 0.00000 -0.01620 2.94185 D8 -0.48419 -0.01365 0.00693 0.00000 0.00694 -0.47726 D9 -1.16426 -0.00148 -0.01331 0.00000 -0.01331 -1.17757 D10 1.67668 0.00208 0.00981 0.00000 0.00982 1.68650 D11 0.87067 -0.00494 -0.01400 0.00000 -0.01400 0.85667 D12 -2.57157 -0.00138 0.00912 0.00000 0.00913 -2.56244 D13 -0.43084 0.00064 -0.01515 0.00000 -0.01515 -0.44599 D14 1.64270 -0.00035 -0.02603 0.00000 -0.02604 1.61666 D15 -2.51855 0.00339 -0.00792 0.00000 -0.00790 -2.52645 D16 -1.47267 -0.00033 -0.00611 0.00000 -0.00611 -1.47878 D17 0.62187 0.00014 -0.00489 0.00000 -0.00489 0.61697 D18 2.71898 0.00053 -0.00536 0.00000 -0.00536 2.71362 D19 1.48504 0.02314 0.05676 0.00000 0.05676 1.54179 D20 -2.66762 0.01167 0.04524 0.00000 0.04523 -2.62239 D21 -0.72062 0.00772 0.04236 0.00000 0.04234 -0.67828 D22 -1.44636 -0.02252 -0.05835 0.00000 -0.05835 -1.50472 D23 2.68998 -0.01029 -0.04913 0.00000 -0.04912 2.64086 D24 0.73674 -0.00706 -0.04470 0.00000 -0.04469 0.69205 D25 0.44147 -0.00123 -0.02604 0.00000 -0.02604 0.41544 D26 1.64926 -0.00127 -0.02326 0.00000 -0.02326 1.62600 D27 -0.44351 -0.00018 0.02632 0.00000 0.02631 -0.41720 D28 3.08948 0.02528 0.03432 0.00000 0.03431 3.12379 D29 -2.21747 -0.00001 -0.00538 0.00000 -0.00538 -2.22285 D30 -0.19981 -0.00004 -0.00476 0.00000 -0.00476 -0.20457 D31 1.91285 0.00002 -0.00461 0.00000 -0.00461 1.90824 D32 0.61162 0.00010 -0.00301 0.00000 -0.00301 0.60862 D33 2.62929 0.00007 -0.00239 0.00000 -0.00239 2.62690 D34 -1.54123 0.00013 -0.00224 0.00000 -0.00224 -1.54347 D35 -2.69169 0.00003 0.00177 0.00000 0.00177 -2.68993 D36 -0.68885 -0.00002 0.00008 0.00000 0.00008 -0.68876 D37 1.42312 0.00008 0.00040 0.00000 0.00040 1.42352 D38 0.76011 0.00010 -0.00001 0.00000 -0.00001 0.76009 D39 2.76296 0.00005 -0.00170 0.00000 -0.00170 2.76126 D40 -1.40827 0.00015 -0.00138 0.00000 -0.00138 -1.40965 D41 1.03227 0.00005 -0.01118 0.00000 -0.01118 1.02109 D42 3.11733 0.00000 -0.01025 0.00000 -0.01025 3.10708 D43 -1.09320 -0.00003 -0.01173 0.00000 -0.01173 -1.10493 D44 -1.08125 0.00015 -0.00872 0.00000 -0.00872 -1.08997 D45 1.00381 0.00011 -0.00779 0.00000 -0.00779 0.99602 D46 3.07647 0.00008 -0.00927 0.00000 -0.00927 3.06719 D47 3.08153 0.00005 -0.00940 0.00000 -0.00940 3.07213 D48 -1.11660 0.00001 -0.00846 0.00000 -0.00846 -1.12506 D49 0.95606 -0.00002 -0.00995 0.00000 -0.00995 0.94611 D50 1.09653 -0.00008 0.00765 0.00000 0.00765 1.10418 D51 -3.11020 -0.00013 0.00707 0.00000 0.00707 -3.10313 D52 -1.03118 -0.00008 0.00804 0.00000 0.00804 -1.02315 D53 -1.02552 -0.00010 0.00499 0.00000 0.00499 -1.02053 D54 1.05094 -0.00015 0.00441 0.00000 0.00441 1.05535 D55 3.12996 -0.00011 0.00537 0.00000 0.00537 3.13533 D56 -3.13475 0.00012 0.00680 0.00000 0.00680 -3.12794 D57 -1.05829 0.00007 0.00622 0.00000 0.00622 -1.05207 D58 1.02073 0.00012 0.00719 0.00000 0.00719 1.02792 D59 -0.73082 0.00477 0.00802 0.00000 0.00802 -0.72280 D60 -2.73347 0.00476 0.01174 0.00000 0.01174 -2.72172 D61 1.38777 0.00472 0.01352 0.00000 0.01352 1.40129 D62 2.70061 -0.00467 -0.01337 0.00000 -0.01337 2.68724 D63 0.69796 -0.00468 -0.00965 0.00000 -0.00965 0.68831 D64 -1.46398 -0.00472 -0.00787 0.00000 -0.00787 -1.47186 D65 -0.27881 -0.02219 -0.03562 0.00000 -0.03561 -0.31442 D66 -2.28798 -0.01687 -0.03740 0.00000 -0.03739 -2.32537 D67 1.83407 -0.01228 -0.02746 0.00000 -0.02745 1.80662 D68 2.58502 -0.01766 -0.01594 0.00000 -0.01595 2.56908 D69 0.57585 -0.01234 -0.01772 0.00000 -0.01772 0.55813 D70 -1.58529 -0.00775 -0.00778 0.00000 -0.00778 -1.59307 D71 -3.11117 -0.00007 -0.00807 0.00000 -0.00807 -3.11925 D72 -1.01476 -0.00004 -0.00665 0.00000 -0.00665 -1.02141 D73 1.09032 -0.00010 -0.00636 0.00000 -0.00636 1.08396 D74 -1.05707 0.00012 -0.00306 0.00000 -0.00306 -1.06013 D75 1.03934 0.00015 -0.00163 0.00000 -0.00163 1.03771 D76 -3.13876 0.00009 -0.00135 0.00000 -0.00135 -3.14011 D77 1.05075 0.00003 -0.00380 0.00000 -0.00380 1.04695 D78 -3.13603 0.00006 -0.00237 0.00000 -0.00237 -3.13840 D79 -1.03095 0.00000 -0.00208 0.00000 -0.00208 -1.03303 D80 -2.18482 -0.00425 -0.08785 0.00000 -0.08785 -2.27267 D81 -1.25125 -0.02140 -0.09031 0.00000 -0.09032 -1.34156 D82 -0.18266 0.00411 -0.08431 0.00000 -0.08431 -0.26697 D83 0.75092 -0.01304 -0.08678 0.00000 -0.08677 0.66414 D84 1.99294 0.00300 -0.09369 0.00000 -0.09369 1.89925 D85 2.92651 -0.01415 -0.09616 0.00000 -0.09615 2.83036 D86 3.13150 -0.01220 -0.01289 0.00000 -0.01290 3.11861 D87 -1.08193 -0.01221 -0.01256 0.00000 -0.01257 -1.09450 D88 1.04715 -0.01220 -0.01197 0.00000 -0.01197 1.03518 D89 -1.11296 0.01419 0.00800 0.00000 0.00800 -1.10496 D90 0.95679 0.01418 0.00833 0.00000 0.00833 0.96512 D91 3.08588 0.01419 0.00892 0.00000 0.00893 3.09480 D92 1.01991 -0.00197 -0.00272 0.00000 -0.00272 1.01719 D93 3.08966 -0.00198 -0.00239 0.00000 -0.00239 3.08727 D94 -1.06444 -0.00198 -0.00179 0.00000 -0.00179 -1.06623 Item Value Threshold Converged? Maximum Force 0.031937 0.000450 NO RMS Force 0.007314 0.000300 NO Maximum Displacement 0.816690 0.001800 NO RMS Displacement 0.175754 0.001200 NO Predicted change in Energy=-2.342023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.180120 -0.104521 -0.014171 2 12 0 3.307227 -0.559142 0.336459 3 17 0 1.242046 -0.523933 -1.812303 4 17 0 0.832148 -0.689566 2.008394 5 6 0 3.541094 1.558038 0.396747 6 1 0 4.492094 1.837927 0.876678 7 1 0 3.572853 2.012559 -0.605738 8 1 0 2.764955 2.096613 0.962632 9 8 0 -1.932099 -1.133101 -0.130506 10 6 0 -2.396868 -1.979656 0.969491 11 1 0 -2.618043 -2.970079 0.562470 12 1 0 -1.546310 -2.070118 1.648571 13 6 0 -3.600733 -1.367979 1.664871 14 1 0 -4.437211 -1.207703 0.977220 15 1 0 -3.942486 -2.042236 2.456809 16 1 0 -3.340170 -0.412361 2.130059 17 6 0 -2.569315 -1.392547 -1.420982 18 1 0 -3.643133 -1.514554 -1.242485 19 1 0 -2.428760 -0.473330 -1.996551 20 6 0 -1.966063 -2.586825 -2.142957 21 1 0 -2.110083 -3.517558 -1.586719 22 1 0 -2.459911 -2.700378 -3.114052 23 1 0 -0.896743 -2.438383 -2.314707 24 8 0 -0.764326 1.825531 -0.157120 25 6 0 -1.840967 2.389610 0.644064 26 1 0 -2.622071 1.623958 0.658138 27 1 0 -2.237935 3.255979 0.105074 28 6 0 0.113140 2.796327 -0.824010 29 1 0 1.102609 2.336791 -0.850482 30 1 0 0.169850 3.682344 -0.184617 31 6 0 -0.395239 3.119913 -2.215650 32 1 0 0.266481 3.861772 -2.674504 33 1 0 -0.388809 2.226827 -2.846588 34 1 0 -1.407239 3.537721 -2.193797 35 6 0 -1.383402 2.751410 2.048450 36 1 0 -2.231763 3.148805 2.616256 37 1 0 -0.986297 1.878493 2.574725 38 1 0 -0.603526 3.518391 2.027695 39 6 0 4.118818 -2.511272 0.312464 40 1 0 4.395912 -2.833930 -0.701646 41 1 0 5.028345 -2.609815 0.923526 42 1 0 3.416469 -3.266817 0.693398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.534290 0.000000 3 Cl 2.330610 2.980501 0.000000 4 Cl 2.336179 2.989715 3.846190 0.000000 5 C 4.096387 2.130910 3.807903 3.871372 0.000000 6 H 5.137732 2.727945 4.834440 4.589576 1.101395 7 H 4.349342 2.751715 3.649966 4.652594 1.101169 8 H 3.804286 2.781939 4.109352 3.548543 1.101217 9 O 2.034931 5.291315 3.643449 3.523163 6.121770 10 C 3.065566 5.912300 4.806163 3.629076 6.935611 11 H 3.806233 6.400978 5.150093 4.381239 7.646324 12 H 2.914577 5.249906 4.705663 2.773528 6.372775 13 C 4.014487 7.080876 6.021268 4.497631 7.821472 14 H 4.508070 7.797917 6.364192 5.394249 8.464019 15 H 4.900600 7.697648 6.885487 4.982762 8.556273 16 H 3.831241 6.886685 6.045773 4.183286 7.364688 17 C 3.057186 6.190065 3.928625 4.881060 7.024755 18 H 3.935659 7.191202 5.017071 5.592581 7.983798 19 H 3.020304 6.192886 3.675775 5.169126 6.744886 20 C 3.726012 6.169813 3.828423 5.353811 7.345663 21 H 4.224511 6.465144 4.499939 5.438667 7.850581 22 H 4.641679 7.053424 4.487310 6.412524 8.153029 23 H 3.354538 5.313529 2.914095 4.973593 6.558793 24 O 2.021591 4.744241 3.505016 3.682919 4.349133 25 C 3.067960 5.940847 4.901780 4.299799 5.451537 26 H 3.066392 6.326608 5.064377 4.371180 6.169057 27 H 3.942307 6.734798 5.484008 5.349333 6.030361 28 C 3.026014 4.775777 3.643526 4.548729 3.843758 29 H 2.881807 3.828263 3.021305 4.171949 2.847498 30 H 3.806819 5.301401 4.635917 4.935740 4.026903 31 C 3.910212 5.810073 4.015097 5.819034 4.975820 32 H 4.796697 6.152764 4.574880 6.554708 5.046074 33 H 3.674414 5.617303 3.360969 5.793698 5.139128 34 H 4.418429 6.738892 4.864287 6.367356 5.925881 35 C 3.722718 5.991049 5.703180 4.092748 5.329439 36 H 4.659669 7.044626 6.720751 4.948751 6.386129 37 H 3.359263 5.420909 5.475690 3.197249 5.034238 38 H 4.180188 5.897502 5.872997 4.446171 4.866297 39 C 4.937612 2.114254 4.091451 4.122741 4.110980 40 H 5.372370 2.727189 4.064051 4.964174 4.607230 41 H 5.855244 2.740832 5.115831 4.740503 4.456502 42 H 4.841097 2.733285 4.304656 3.879452 4.835573 6 7 8 9 10 6 H 0.000000 7 H 1.753013 0.000000 8 H 1.748518 1.766224 0.000000 9 O 7.149243 6.358106 5.804163 0.000000 10 C 7.876569 7.352325 6.577266 1.463782 0.000000 11 H 8.588928 8.032346 7.403253 2.079717 1.093399 12 H 7.234014 6.925026 6.034829 2.047425 1.092146 13 C 8.740305 8.248881 7.281382 2.462294 1.518879 14 H 9.434959 8.777070 7.924008 2.740111 2.181506 15 H 9.417782 9.071983 8.021995 3.400351 2.145919 16 H 8.244945 7.820147 6.703013 2.759037 2.166368 17 C 8.098067 7.070049 6.805166 1.462424 2.467548 18 H 9.050519 8.057073 7.678975 2.075968 2.581149 19 H 7.841910 6.643294 6.506615 2.040611 3.326776 20 C 8.390734 7.361859 7.345870 2.482826 3.200246 21 H 8.850892 7.990011 7.860286 2.799620 2.996931 22 H 9.211542 8.055908 8.181057 3.411230 4.147136 23 H 7.583622 6.535193 6.686940 2.747081 3.639609 24 O 5.357129 4.364327 3.712567 3.180865 4.291141 25 C 6.361299 5.568987 4.626213 3.608013 4.416493 26 H 7.120736 6.334467 5.416287 2.949474 3.624043 27 H 6.920948 5.984697 5.206576 4.406026 5.308893 28 C 4.794382 3.554089 3.273196 4.483788 5.685666 29 H 3.836737 2.503423 2.471530 4.665616 5.847252 30 H 4.817677 3.813916 3.250430 5.254486 6.322835 31 C 5.923850 4.423099 4.597330 4.979748 6.336974 32 H 5.879000 4.316419 4.752569 6.021166 7.382033 33 H 6.151192 4.556543 4.947054 4.587805 6.024056 34 H 6.864346 5.445123 5.426513 5.133150 6.436396 35 C 6.060442 5.670544 4.337814 4.487576 4.957242 36 H 7.067870 6.735419 5.367381 5.096000 5.388896 37 H 5.735659 5.560501 4.088804 4.157224 4.410419 38 H 5.487635 5.161844 3.808211 5.297104 5.879148 39 C 4.401500 4.648249 4.846470 6.221670 6.570272 40 H 4.932200 4.916816 5.453448 6.577441 7.047293 41 H 4.480197 5.081678 5.222540 7.193014 7.452047 42 H 5.220055 5.439119 5.409560 5.817108 5.960529 11 12 13 14 15 11 H 0.000000 12 H 1.771484 0.000000 13 C 2.178920 2.171156 0.000000 14 H 2.566585 3.090595 1.094645 0.000000 15 H 2.490695 2.528969 1.094798 1.769289 0.000000 16 H 3.085567 2.489562 1.094303 1.779074 1.768062 17 C 2.534770 3.305721 3.253754 3.045418 4.164728 18 H 2.535197 3.614349 2.911357 2.377353 3.748712 19 H 3.580247 4.076195 3.947143 3.662853 4.958352 20 C 2.809145 3.849527 4.319408 4.212369 5.035938 21 H 2.275251 3.588875 4.173196 4.162299 4.678076 22 H 3.689791 4.890242 5.090665 4.782917 5.802213 23 H 3.394660 4.033004 4.928931 4.988613 5.674579 24 O 5.191526 4.364413 4.643638 4.896664 5.647385 25 C 5.416343 4.580942 4.272974 4.448836 5.229120 26 H 4.595034 3.972960 3.304993 3.378587 4.291817 27 H 6.254398 5.588205 5.066674 5.051922 6.042122 28 C 6.529404 5.705236 6.109733 6.323162 7.115025 29 H 6.633442 5.716895 6.494133 6.825946 7.454330 30 H 7.251566 6.276670 6.568384 6.818169 7.527234 31 C 7.053141 6.572182 6.743502 6.727571 7.814257 32 H 8.091518 7.560589 7.818940 7.820447 8.882742 33 H 6.602953 6.325345 6.602451 6.542710 7.679814 34 H 7.170391 6.799337 6.615636 6.461821 7.693604 35 C 6.038866 4.840823 4.693938 5.113497 5.449285 36 H 6.465909 5.351954 4.814619 5.150689 5.467989 37 H 5.497310 4.094252 4.266461 4.897492 4.911728 38 H 6.950208 5.680141 5.743823 6.175483 6.500259 39 C 6.757093 5.837249 7.920076 8.680255 8.354809 40 H 7.128260 6.435599 8.467334 9.137136 8.951620 41 H 7.663381 6.636495 8.749443 9.568989 9.118603 42 H 6.043222 5.193614 7.334199 8.124087 7.665731 16 17 18 19 20 16 H 0.000000 17 C 3.763625 0.000000 18 H 3.560993 1.095369 0.000000 19 H 4.226500 1.093617 1.768465 0.000000 20 C 4.987497 1.520349 2.184761 2.168498 0.000000 21 H 4.996980 2.180375 2.545735 3.088178 1.093804 22 H 5.788832 2.142167 2.511764 2.491891 1.095356 23 H 5.461780 2.165644 3.089624 2.511918 1.093151 24 O 4.107837 3.900174 4.541114 3.382101 4.985640 25 C 3.508110 4.370311 4.695675 3.938880 5.705089 26 H 2.613199 3.663990 3.808568 3.388711 5.099723 27 H 4.332690 4.903821 5.152522 4.284973 6.266253 28 C 5.563052 5.009851 5.733097 4.304273 5.919547 29 H 6.014960 5.264643 6.124426 4.656267 5.943841 30 H 5.868949 5.897977 6.531896 5.225466 6.906497 31 C 6.327303 5.071528 5.742312 4.134562 5.919428 32 H 7.372922 6.100896 6.800048 5.149471 6.844794 33 H 6.359470 4.459465 5.211689 3.489241 5.114105 34 H 6.167260 5.123984 5.606220 4.143783 6.150198 35 C 3.720893 5.533148 5.842523 5.277665 6.812058 36 H 3.761230 6.085812 6.215204 5.868276 7.457758 37 H 3.314582 5.401048 5.756964 5.339320 6.569287 38 H 4.790668 6.314666 6.727839 5.954818 7.518278 39 C 7.958994 6.999108 7.978672 7.235713 6.562057 40 H 8.586589 7.149085 8.164527 7.336576 6.527876 41 H 8.735936 8.043811 9.004762 8.288537 7.637120 42 H 7.474228 6.619146 7.527022 7.014706 6.122006 21 22 23 24 25 21 H 0.000000 22 H 1.767176 0.000000 23 H 1.779545 1.775130 0.000000 24 O 5.692400 5.665889 4.780551 0.000000 25 C 6.320084 6.357241 5.740679 1.455761 0.000000 26 H 5.633534 5.740696 5.321388 2.038748 1.093867 27 H 6.982788 6.774234 6.330868 2.070375 1.094846 28 C 6.737180 6.486806 5.535723 1.468718 2.477740 29 H 6.718396 6.571786 5.379930 2.056109 3.301681 30 H 7.681313 7.499091 6.567967 2.078748 2.530070 31 C 6.884204 6.240655 5.581753 2.459511 3.286554 32 H 7.828528 7.119567 6.416736 3.397950 4.197796 33 H 6.127643 5.351480 4.722825 2.745048 3.784166 34 H 7.116144 6.392876 5.999087 2.737332 3.091882 35 C 7.283027 7.585004 6.797641 2.470840 1.520712 36 H 7.881637 8.191546 7.570557 3.405297 2.149102 37 H 6.906365 7.449817 6.523035 2.741361 2.172362 38 H 8.052222 8.279904 7.377369 2.768582 2.172519 39 C 6.589289 7.420004 5.662438 6.547783 7.723189 40 H 6.601415 7.269102 5.547127 6.973889 8.245906 41 H 7.621187 8.507892 6.754422 7.375305 8.500577 42 H 5.983693 7.024911 5.323420 6.643375 7.722580 26 27 28 29 30 26 H 0.000000 27 H 1.765484 0.000000 28 C 3.324544 2.569442 0.000000 29 H 4.081336 3.594054 1.091294 0.000000 30 H 3.569595 2.462343 1.094105 1.767464 0.000000 31 C 3.931325 2.966446 1.516515 2.172674 2.181914 32 H 4.945508 3.790137 2.140798 2.520264 2.498213 33 H 4.199287 3.631905 2.160349 2.494165 3.084918 34 H 3.643054 2.460537 2.176588 3.089671 2.558306 35 C 2.176790 2.182092 3.239241 3.841350 2.875033 36 H 2.512315 2.513476 4.178307 4.878082 3.727908 37 H 2.532558 3.092449 3.688168 4.038021 3.493497 38 H 3.088541 2.537049 3.027739 3.548376 2.349322 39 C 7.915757 8.585599 6.745935 5.826979 7.362223 40 H 8.424598 9.041333 7.075090 6.132239 7.783877 41 H 8.747807 9.374232 7.512623 6.559529 8.026470 42 H 7.770771 8.652473 7.069387 6.256032 7.720251 31 32 33 34 35 31 C 0.000000 32 H 1.094887 0.000000 33 H 1.093493 1.769764 0.000000 34 H 1.095074 1.771279 1.783755 0.000000 35 C 4.392586 5.124580 5.022530 4.314570 0.000000 36 H 5.169233 5.894208 5.838595 4.895683 1.095465 37 H 4.983791 5.749544 5.465251 5.066462 1.093911 38 H 4.267100 4.794319 5.047066 4.297362 1.094028 39 C 7.647112 8.023601 7.262775 8.567904 7.809219 40 H 7.790736 8.110289 7.287358 8.746486 8.494676 41 H 8.491141 8.803557 8.182446 9.430093 8.433190 42 H 7.986363 8.490110 7.562524 8.826426 7.816264 36 37 38 39 40 36 H 0.000000 37 H 1.779495 0.000000 38 H 1.770354 1.770599 0.000000 39 C 8.813275 7.102821 7.848528 0.000000 40 H 9.525107 7.868272 8.532037 1.099686 0.000000 41 H 9.419990 7.684224 8.395955 1.100158 1.758233 42 H 8.761285 7.028368 7.998734 1.099660 1.758649 41 42 41 H 0.000000 42 H 1.755778 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 0.181064 -0.108939 0.017535 2 12 0 -3.306059 -0.546916 -0.355765 3 17 0 -1.254151 -0.525828 1.805859 4 17 0 -0.821241 -0.684925 -2.012577 5 6 0 -3.529940 1.571434 -0.412791 6 1 0 -4.476655 1.856701 -0.897997 7 1 0 -3.565874 2.023889 0.590486 8 1 0 -2.747859 2.107714 -0.972642 9 8 0 1.927602 -1.145733 0.142463 10 6 0 2.395362 -1.991974 -0.956507 11 1 0 2.609505 -2.984285 -0.550326 12 1 0 1.548645 -2.077072 -1.641058 13 6 0 3.606294 -1.384255 -1.643032 14 1 0 4.439194 -1.229298 -0.949842 15 1 0 3.949906 -2.058317 -2.434330 16 1 0 3.352968 -0.426440 -2.107701 17 6 0 2.555592 -1.410912 1.436291 18 1 0 3.629936 -1.537411 1.264198 19 1 0 2.415629 -0.492332 2.013022 20 6 0 1.942448 -2.604017 2.151844 21 1 0 2.085703 -3.534171 1.594441 22 1 0 2.429723 -2.721950 3.125734 23 1 0 0.872764 -2.451089 2.317277 24 8 0 0.773119 1.818115 0.168408 25 6 0 1.857273 2.379050 -0.624814 26 1 0 2.634968 1.609884 -0.635739 27 1 0 2.254805 3.242417 -0.081441 28 6 0 -0.104067 2.791426 0.831993 29 1 0 -1.095756 2.336340 0.851294 30 1 0 -0.152777 3.679095 0.194234 31 6 0 0.397105 3.109635 2.227482 32 1 0 -0.264086 3.853488 2.683866 33 1 0 0.382698 2.215203 2.856378 34 1 0 1.411107 3.522882 2.212847 35 6 0 1.410102 2.746014 -2.031207 36 1 0 2.263774 3.140792 -2.592845 37 1 0 1.012324 1.876072 -2.561881 38 1 0 0.633599 3.516488 -2.013589 39 6 0 -4.126631 -2.495381 -0.341160 40 1 0 -4.411491 -2.819003 0.670489 41 1 0 -5.032776 -2.588441 -0.958078 42 1 0 -3.425360 -3.253275 -0.719403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3322539 0.2558170 0.2180766 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 974.4822421938 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= 8729 LenP2D= 23510. 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001551 0.003127 0.002420 Ang= -0.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999243 0.011394 -0.027587 -0.024952 Ang= 4.46 deg. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.972392286 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8729 LenP2D= 23510. 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 -0.000446094 0.000434319 0.000214380 2 12 0.000346960 -0.000144452 -0.000388335 3 17 -0.000011771 -0.000345478 0.000022518 4 17 -0.000445572 -0.000071782 -0.000399199 5 6 -0.000096428 0.000254502 -0.000010165 6 1 -0.000457906 0.000055858 -0.000110993 7 1 0.000228630 0.000046177 0.000078413 8 1 0.000150291 -0.000047701 0.000120044 9 8 0.000086418 -0.000764366 -0.000336442 10 6 -0.000060496 -0.000030906 -0.000431997 11 1 -0.000136876 -0.000007137 0.000023926 12 1 0.000058847 0.000083985 -0.000123583 13 6 -0.000085175 0.000004550 0.000375910 14 1 0.000089574 -0.000174887 0.000057599 15 1 -0.000058259 0.000070208 0.000029537 16 1 -0.000101951 -0.000104580 -0.000175258 17 6 0.000311510 0.000549374 0.000583509 18 1 0.000369900 0.000054544 0.000050732 19 1 0.000081460 -0.000083373 -0.000103473 20 6 -0.000047502 0.000076671 0.000155174 21 1 -0.000072780 -0.000006479 -0.000002831 22 1 0.000059610 -0.000102040 0.000162775 23 1 -0.000180019 0.000297600 -0.000003119 24 8 -0.000352127 -0.001858832 0.000762513 25 6 0.001312301 0.000458411 -0.001680143 26 1 0.000221376 -0.000050263 0.000281511 27 1 -0.000103959 0.000232065 0.000197268 28 6 -0.000696060 0.000894416 0.001211632 29 1 -0.000132851 -0.000023508 -0.000238569 30 1 0.000076409 -0.000119519 -0.000247087 31 6 0.000047502 0.000092704 -0.000308416 32 1 -0.000184809 0.000009669 -0.000162083 33 1 0.000113727 0.000032931 0.000315672 34 1 0.000084748 0.000122970 -0.000093804 35 6 0.000109164 0.000411028 -0.000180428 36 1 0.000227701 -0.000041422 0.000006671 37 1 0.000010272 -0.000063443 -0.000225911 38 1 -0.000245474 -0.000182115 0.000348474 39 6 -0.000065579 -0.000101103 0.000322063 40 1 0.000023519 0.000009042 0.000064490 41 1 -0.000096413 0.000098831 -0.000038326 42 1 0.000068181 0.000033530 -0.000124650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858832 RMS 0.000367078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002895199 RMS 0.000382068 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00489 0.00493 0.00512 0.00548 Eigenvalues --- 0.00571 0.00728 0.00758 0.00847 0.00863 Eigenvalues --- 0.00950 0.00973 0.01133 0.01271 0.01476 Eigenvalues --- 0.01595 0.01801 0.02150 0.03873 0.04220 Eigenvalues --- 0.04269 0.04395 0.04418 0.05083 0.05282 Eigenvalues --- 0.05297 0.05335 0.05493 0.05509 0.05555 Eigenvalues --- 0.05560 0.05762 0.05815 0.05852 0.05889 Eigenvalues --- 0.06130 0.06672 0.07698 0.08633 0.09034 Eigenvalues --- 0.09461 0.09556 0.09605 0.09652 0.09675 Eigenvalues --- 0.09957 0.10526 0.11033 0.11455 0.11961 Eigenvalues --- 0.12666 0.12831 0.12860 0.13098 0.13362 Eigenvalues --- 0.13507 0.13599 0.13816 0.14280 0.14587 Eigenvalues --- 0.15710 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 --- 0.19164 0.20095 0.21779 0.21952 0.21969 Eigenvalues --- 0.23437 0.23768 0.24008 0.24967 0.24999 Eigenvalues --- 0.30272 0.30297 0.30474 0.30551 0.30699 Eigenvalues --- 0.31045 0.33470 0.33647 0.33687 0.33715 Eigenvalues --- 0.33911 0.34173 0.34186 0.34197 0.34232 Eigenvalues --- 0.34253 0.34261 0.34264 0.34277 0.34309 Eigenvalues --- 0.34328 0.34341 0.34363 0.34366 0.34377 Eigenvalues --- 0.34398 0.34404 0.34423 0.34447 0.34565 Eigenvalues --- 0.35565 0.36372 0.36494 0.37205 0.62636 RFO step: Lambda=-2.19723803D-04 EMin= 2.69700374D-03 Quartic linear search produced a step of -0.14444. Iteration 1 RMS(Cart)= 0.03808511 RMS(Int)= 0.00086758 Iteration 2 RMS(Cart)= 0.00109307 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40421 0.00004 0.00001 0.00009 0.00009 4.40430 R2 4.41474 -0.00052 0.00005 -0.00455 -0.00451 4.41023 R3 3.84546 -0.00022 0.00002 -0.00196 -0.00193 3.84353 R4 3.82025 -0.00004 -0.00001 0.00001 0.00000 3.82025 R5 4.02684 0.00007 -0.00002 0.00103 0.00101 4.02785 R6 3.99536 -0.00007 0.00003 -0.00135 -0.00132 3.99404 R7 2.08134 -0.00043 0.00002 -0.00171 -0.00169 2.07965 R8 2.08091 0.00002 0.00002 -0.00070 -0.00066 2.08025 R9 2.08100 -0.00015 0.00003 -0.00069 -0.00063 2.08037 R10 4.73078 0.00015 0.00032 -0.00594 -0.00564 4.72515 R11 4.67051 -0.00016 0.00043 -0.01706 -0.01665 4.65387 R12 2.76615 0.00000 0.00000 -0.00004 -0.00004 2.76611 R13 2.76358 -0.00111 0.00006 -0.00419 -0.00413 2.75945 R14 2.06623 0.00003 0.00000 0.00011 0.00011 2.06633 R15 2.06386 -0.00004 0.00000 -0.00016 -0.00016 2.06370 R16 2.87027 0.00017 -0.00001 0.00079 0.00078 2.87104 R17 2.06858 -0.00013 0.00001 -0.00053 -0.00052 2.06806 R18 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 R19 2.06793 -0.00019 0.00001 -0.00075 -0.00074 2.06719 R20 2.06995 -0.00036 0.00002 -0.00143 -0.00141 2.06854 R21 2.06664 -0.00001 0.00000 -0.00004 -0.00004 2.06659 R22 2.87304 -0.00045 0.00003 -0.00211 -0.00207 2.87097 R23 2.06699 0.00001 0.00000 0.00007 0.00007 2.06706 R24 2.06992 -0.00016 0.00001 -0.00064 -0.00063 2.06929 R25 2.06576 -0.00013 0.00001 -0.00050 -0.00049 2.06526 R26 2.75099 -0.00152 0.00008 -0.00556 -0.00548 2.74551 R27 2.77548 0.00027 0.00003 -0.00007 -0.00004 2.77543 R28 2.06711 -0.00012 0.00001 -0.00049 -0.00049 2.06662 R29 2.06896 0.00012 -0.00001 0.00051 0.00050 2.06946 R30 2.87373 0.00001 0.00000 -0.00002 -0.00002 2.87371 R31 2.06225 -0.00010 0.00005 -0.00157 -0.00153 2.06072 R32 2.06756 -0.00024 0.00001 -0.00089 -0.00088 2.06668 R33 2.86580 0.00026 -0.00002 0.00118 0.00116 2.86696 R34 2.06904 -0.00004 0.00000 -0.00013 -0.00013 2.06891 R35 2.06640 -0.00021 0.00001 -0.00083 -0.00082 2.06558 R36 2.06939 -0.00003 0.00000 -0.00012 -0.00012 2.06927 R37 2.07013 -0.00019 0.00001 -0.00074 -0.00073 2.06940 R38 2.06719 -0.00005 0.00000 -0.00022 -0.00022 2.06698 R39 2.06741 -0.00031 0.00002 -0.00121 -0.00119 2.06622 R40 2.07810 -0.00006 0.00000 -0.00027 -0.00026 2.07784 R41 2.07900 -0.00011 0.00001 -0.00047 -0.00047 2.07853 R42 2.07806 -0.00011 0.00001 -0.00055 -0.00054 2.07752 A1 1.93744 0.00004 0.00004 -0.00116 -0.00113 1.93631 A2 1.97175 -0.00043 0.00000 -0.00252 -0.00252 1.96922 A3 1.86878 0.00036 -0.00003 0.00345 0.00342 1.87220 A4 1.87126 -0.00047 0.00001 -0.00312 -0.00311 1.86815 A5 2.01034 0.00031 0.00003 0.00116 0.00119 2.01153 A6 1.80260 0.00019 -0.00006 0.00228 0.00222 1.80482 A7 2.63739 -0.00008 -0.00001 0.00010 0.00009 2.63748 A8 1.93861 -0.00014 -0.00014 0.00075 0.00061 1.93922 A9 1.96873 -0.00002 0.00005 -0.00086 -0.00082 1.96791 A10 2.00767 0.00037 0.00009 0.00092 0.00100 2.00867 A11 1.84097 0.00003 -0.00011 0.00079 0.00068 1.84166 A12 1.83419 -0.00029 -0.00007 -0.00340 -0.00347 1.83072 A13 1.86113 0.00002 0.00017 0.00167 0.00184 1.86298 A14 1.68505 -0.00010 0.00032 -0.00510 -0.00479 1.68026 A15 1.71590 0.00011 0.00026 0.00057 0.00082 1.71672 A16 2.12084 0.00029 -0.00002 0.00148 0.00146 2.12230 A17 2.11211 -0.00041 0.00004 -0.00255 -0.00251 2.10960 A18 2.00663 0.00011 -0.00001 0.00053 0.00052 2.00715 A19 1.88426 -0.00002 -0.00002 0.00146 0.00144 1.88570 A20 1.84199 -0.00038 0.00005 -0.00381 -0.00375 1.83824 A21 1.94207 0.00055 -0.00005 0.00361 0.00356 1.94563 A22 1.89017 0.00012 0.00000 0.00034 0.00034 1.89051 A23 1.95507 -0.00031 0.00003 -0.00200 -0.00198 1.95309 A24 1.94546 0.00002 0.00000 0.00028 0.00029 1.94575 A25 1.95738 -0.00016 0.00003 -0.00178 -0.00176 1.95563 A26 1.90771 0.00015 -0.00002 0.00151 0.00148 1.90919 A27 1.93646 0.00006 -0.00001 0.00075 0.00074 1.93720 A28 1.88184 -0.00005 0.00001 -0.00094 -0.00093 1.88091 A29 1.89772 0.00003 0.00000 0.00002 0.00002 1.89774 A30 1.88037 -0.00004 -0.00001 0.00048 0.00048 1.88084 A31 1.87876 -0.00003 0.00002 -0.00177 -0.00175 1.87701 A32 1.83309 0.00025 -0.00004 0.00270 0.00266 1.83575 A33 1.96656 -0.00033 0.00004 -0.00265 -0.00261 1.96395 A34 1.88113 0.00000 -0.00002 0.00143 0.00141 1.88255 A35 1.95937 0.00016 -0.00001 0.00078 0.00077 1.96013 A36 1.93835 -0.00004 0.00001 -0.00027 -0.00026 1.93809 A37 1.95485 0.00003 -0.00001 0.00050 0.00049 1.95534 A38 1.90027 0.00017 -0.00002 0.00126 0.00124 1.90151 A39 1.93486 -0.00040 0.00006 -0.00377 -0.00371 1.93115 A40 1.87892 -0.00008 0.00000 -0.00040 -0.00040 1.87852 A41 1.90101 0.00023 -0.00003 0.00229 0.00225 1.90326 A42 1.89211 0.00007 0.00000 0.00020 0.00020 1.89231 A43 2.14688 0.00025 -0.00007 0.00308 0.00301 2.14989 A44 2.08347 0.00266 0.00002 0.00909 0.00910 2.09257 A45 2.02153 -0.00290 0.00015 -0.01379 -0.01364 2.00789 A46 1.83794 0.00012 0.00002 -0.00149 -0.00148 1.83645 A47 1.87951 0.00042 -0.00008 0.00601 0.00592 1.88544 A48 1.95834 -0.00043 0.00004 -0.00307 -0.00304 1.95530 A49 1.87686 0.00009 -0.00004 0.00272 0.00268 1.87954 A50 1.94927 -0.00011 0.00005 -0.00383 -0.00379 1.94548 A51 1.95570 -0.00005 0.00000 0.00010 0.00010 1.95580 A52 1.84873 0.00094 0.00037 -0.00070 -0.00033 1.84841 A53 1.87641 -0.00006 -0.00006 0.00105 0.00099 1.87741 A54 1.93631 -0.00044 -0.00009 0.00169 0.00160 1.93791 A55 1.88408 -0.00034 -0.00010 -0.00151 -0.00161 1.88247 A56 1.95146 -0.00028 -0.00002 -0.00098 -0.00101 1.95046 A57 1.96152 0.00023 -0.00007 0.00039 0.00032 1.96184 A58 0.72577 -0.00002 0.00000 0.00204 0.00205 0.72782 A59 2.81407 -0.00083 -0.00013 -0.00737 -0.00750 2.80657 A60 2.25617 -0.00040 -0.00006 -0.00016 -0.00008 2.25609 A61 1.90345 0.00037 -0.00005 0.00338 0.00334 1.90679 A62 1.93183 -0.00046 0.00006 -0.00421 -0.00415 1.92768 A63 1.95292 0.00017 -0.00002 0.00148 0.00145 1.95438 A64 1.88391 0.00002 0.00000 -0.00002 -0.00001 1.88390 A65 1.88428 -0.00024 0.00002 -0.00155 -0.00153 1.88274 A66 1.90557 0.00014 -0.00001 0.00094 0.00093 1.90650 A67 1.90918 0.00017 -0.00002 0.00157 0.00155 1.91073 A68 1.94300 -0.00045 0.00006 -0.00426 -0.00420 1.93880 A69 1.94310 0.00053 -0.00007 0.00482 0.00475 1.94785 A70 1.89784 0.00007 0.00000 -0.00013 -0.00013 1.89771 A71 1.88343 -0.00027 0.00002 -0.00129 -0.00128 1.88214 A72 1.88576 -0.00007 0.00001 -0.00075 -0.00073 1.88503 A73 1.95854 0.00003 -0.00001 0.00028 0.00027 1.95881 A74 1.97551 -0.00015 0.00003 -0.00177 -0.00173 1.97377 A75 1.96631 0.00010 -0.00001 0.00088 0.00087 1.96717 A76 1.85211 0.00001 0.00000 -0.00015 -0.00014 1.85196 A77 1.85334 -0.00005 0.00000 -0.00013 -0.00014 1.85320 A78 1.84843 0.00006 -0.00002 0.00095 0.00094 1.84936 D1 2.20558 -0.00047 0.00024 -0.01806 -0.01781 2.18777 D2 -0.60733 -0.00048 0.00020 -0.01618 -0.01597 -0.62330 D3 0.06556 0.00009 0.00018 -0.01279 -0.01262 0.05294 D4 -2.74735 0.00008 0.00014 -0.01091 -0.01078 -2.75813 D5 -2.06485 -0.00014 0.00017 -0.01383 -0.01366 -2.07851 D6 1.40542 -0.00014 0.00013 -0.01195 -0.01182 1.39361 D7 2.94185 -0.00001 -0.00030 0.00897 0.00868 2.95054 D8 -0.47726 -0.00036 0.00013 -0.00014 -0.00002 -0.47728 D9 -1.17757 0.00053 -0.00025 0.01092 0.01069 -1.16688 D10 1.68650 0.00018 0.00018 0.00181 0.00198 1.68848 D11 0.85667 0.00024 -0.00026 0.00919 0.00894 0.86561 D12 -2.56244 -0.00012 0.00017 0.00008 0.00023 -2.56221 D13 -0.44599 0.00018 -0.00028 0.03153 0.03124 -0.41475 D14 1.61666 0.00010 -0.00048 0.03247 0.03199 1.64865 D15 -2.52645 0.00040 -0.00015 0.03477 0.03462 -2.49183 D16 -1.47878 0.00011 -0.00011 0.00997 0.00985 -1.46893 D17 0.61697 0.00004 -0.00009 0.00871 0.00862 0.62559 D18 2.71362 0.00008 -0.00010 0.00932 0.00922 2.72284 D19 1.54179 0.00051 0.00106 0.00202 0.00308 1.54488 D20 -2.62239 0.00035 0.00085 0.00296 0.00381 -2.61858 D21 -0.67828 0.00004 0.00079 0.00018 0.00097 -0.67731 D22 -1.50472 -0.00021 -0.00109 0.00151 0.00042 -1.50430 D23 2.64086 -0.00005 -0.00092 0.00247 0.00155 2.64241 D24 0.69205 0.00003 -0.00084 0.00236 0.00152 0.69357 D25 0.41544 -0.00003 -0.00049 0.00014 -0.00035 0.41509 D26 1.62600 0.00026 -0.00044 0.02384 0.02340 1.64941 D27 -0.41720 -0.00002 0.00049 -0.00043 0.00007 -0.41713 D28 3.12379 0.00092 0.00064 0.01244 0.01312 3.13691 D29 -2.22285 0.00009 -0.00010 0.00720 0.00710 -2.21575 D30 -0.20457 0.00003 -0.00009 0.00640 0.00631 -0.19826 D31 1.90824 0.00013 -0.00009 0.00639 0.00630 1.91455 D32 0.60862 0.00000 -0.00006 0.00486 0.00481 0.61343 D33 2.62690 -0.00006 -0.00004 0.00406 0.00402 2.63091 D34 -1.54347 0.00004 -0.00004 0.00406 0.00401 -1.53946 D35 -2.68993 -0.00001 0.00003 -0.00031 -0.00027 -2.69020 D36 -0.68876 0.00010 0.00000 0.00182 0.00182 -0.68694 D37 1.42352 0.00003 0.00001 0.00174 0.00175 1.42526 D38 0.76009 -0.00005 0.00000 0.00124 0.00124 0.76133 D39 2.76126 0.00006 -0.00003 0.00336 0.00333 2.76459 D40 -1.40965 -0.00002 -0.00003 0.00329 0.00326 -1.40639 D41 1.02109 0.00015 -0.00021 0.01633 0.01612 1.03721 D42 3.10708 0.00010 -0.00019 0.01503 0.01483 3.12191 D43 -1.10493 0.00018 -0.00022 0.01702 0.01680 -1.08812 D44 -1.08997 0.00000 -0.00016 0.01330 0.01314 -1.07684 D45 0.99602 -0.00006 -0.00015 0.01200 0.01185 1.00787 D46 3.06719 0.00003 -0.00017 0.01400 0.01382 3.08102 D47 3.07213 0.00005 -0.00018 0.01407 0.01390 3.08603 D48 -1.12506 0.00000 -0.00016 0.01277 0.01261 -1.11245 D49 0.94611 0.00008 -0.00019 0.01477 0.01458 0.96070 D50 1.10418 -0.00012 0.00014 -0.01176 -0.01162 1.09256 D51 -3.10313 -0.00009 0.00013 -0.01113 -0.01100 -3.11413 D52 -1.02315 -0.00015 0.00015 -0.01236 -0.01221 -1.03536 D53 -1.02053 0.00004 0.00009 -0.00807 -0.00797 -1.02850 D54 1.05535 0.00007 0.00008 -0.00743 -0.00735 1.04800 D55 3.13533 0.00001 0.00010 -0.00867 -0.00857 3.12676 D56 -3.12794 -0.00004 0.00013 -0.01026 -0.01013 -3.13807 D57 -1.05207 -0.00002 0.00012 -0.00962 -0.00951 -1.06158 D58 1.02792 -0.00007 0.00013 -0.01086 -0.01073 1.01719 D59 -0.72280 0.00044 0.00015 0.00107 0.00124 -0.72156 D60 -2.72172 0.00010 0.00022 -0.00400 -0.00377 -2.72549 D61 1.40129 0.00014 0.00025 -0.00634 -0.00607 1.39522 D62 2.68724 -0.00001 -0.00025 0.00662 0.00635 2.69360 D63 0.68831 -0.00036 -0.00018 0.00155 0.00135 0.68966 D64 -1.47186 -0.00032 -0.00015 -0.00079 -0.00095 -1.47281 D65 -0.31442 -0.00028 -0.00067 -0.01166 -0.01233 -0.32675 D66 -2.32537 -0.00032 -0.00070 -0.01008 -0.01078 -2.33615 D67 1.80662 -0.00029 -0.00051 -0.01233 -0.01284 1.79377 D68 2.56908 -0.00019 -0.00030 -0.01781 -0.01811 2.55097 D69 0.55813 -0.00023 -0.00033 -0.01623 -0.01656 0.54157 D70 -1.59307 -0.00020 -0.00014 -0.01848 -0.01862 -1.61169 D71 -3.11925 0.00022 -0.00015 0.01181 0.01165 -3.10759 D72 -1.02141 0.00015 -0.00012 0.00997 0.00985 -1.01156 D73 1.08396 0.00012 -0.00012 0.00940 0.00928 1.09324 D74 -1.06013 0.00001 -0.00006 0.00529 0.00524 -1.05489 D75 1.03771 -0.00006 -0.00003 0.00346 0.00343 1.04114 D76 -3.14011 -0.00009 -0.00003 0.00289 0.00286 -3.13725 D77 1.04695 0.00002 -0.00007 0.00615 0.00608 1.05303 D78 -3.13840 -0.00005 -0.00004 0.00432 0.00427 -3.13412 D79 -1.03303 -0.00008 -0.00004 0.00375 0.00370 -1.02933 D80 -2.27267 0.00001 -0.00164 0.02784 0.02622 -2.24645 D81 -1.34156 -0.00031 -0.00169 0.04276 0.04105 -1.30052 D82 -0.26697 0.00025 -0.00158 0.02801 0.02645 -0.24052 D83 0.66414 -0.00007 -0.00162 0.04292 0.04128 0.70542 D84 1.89925 0.00011 -0.00175 0.02679 0.02505 1.92430 D85 2.83036 -0.00020 -0.00180 0.04170 0.03988 2.87024 D86 3.11861 -0.00027 -0.00024 0.00480 0.00456 3.12316 D87 -1.09450 -0.00029 -0.00023 0.00435 0.00411 -1.09039 D88 1.03518 -0.00032 -0.00022 0.00359 0.00336 1.03855 D89 -1.10496 0.00043 0.00015 0.00440 0.00455 -1.10041 D90 0.96512 0.00041 0.00016 0.00394 0.00410 0.96922 D91 3.09480 0.00038 0.00017 0.00319 0.00335 3.09816 D92 1.01719 -0.00005 -0.00005 0.00199 0.00195 1.01914 D93 3.08727 -0.00007 -0.00004 0.00154 0.00150 3.08877 D94 -1.06623 -0.00010 -0.00003 0.00079 0.00075 -1.06548 Item Value Threshold Converged? Maximum Force 0.002895 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.239571 0.001800 NO RMS Displacement 0.038293 0.001200 NO Predicted change in Energy=-1.129774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.191267 -0.111153 -0.004584 2 12 0 3.320163 -0.561588 0.299044 3 17 0 1.236474 -0.559535 -1.791333 4 17 0 0.804674 -0.690929 2.024839 5 6 0 3.514955 1.556123 0.441912 6 1 0 4.443549 1.834477 0.962810 7 1 0 3.571222 2.045861 -0.542363 8 1 0 2.713656 2.061834 1.002374 9 8 0 -1.945844 -1.133273 -0.120815 10 6 0 -2.412045 -1.983833 0.975450 11 1 0 -2.630957 -2.973962 0.566343 12 1 0 -1.560670 -2.073191 1.653517 13 6 0 -3.618528 -1.379717 1.673792 14 1 0 -4.459526 -1.234256 0.988806 15 1 0 -3.950276 -2.051255 2.472266 16 1 0 -3.366461 -0.417883 2.129835 17 6 0 -2.582439 -1.384757 -1.410698 18 1 0 -3.655693 -1.503781 -1.231369 19 1 0 -2.438279 -0.465500 -1.985270 20 6 0 -1.982481 -2.579213 -2.132813 21 1 0 -2.120816 -3.508884 -1.573292 22 1 0 -2.481381 -2.697092 -3.100428 23 1 0 -0.915213 -2.425574 -2.310984 24 8 0 -0.763072 1.821347 -0.163646 25 6 0 -1.829733 2.403057 0.633004 26 1 0 -2.615901 1.643282 0.658788 27 1 0 -2.222643 3.270225 0.091795 28 6 0 0.114100 2.791694 -0.831522 29 1 0 1.106303 2.339400 -0.842719 30 1 0 0.159476 3.684199 -0.201108 31 6 0 -0.380014 3.098051 -2.232834 32 1 0 0.282546 3.836488 -2.695819 33 1 0 -0.362057 2.195945 -2.849812 34 1 0 -1.393744 3.512035 -2.228550 35 6 0 -1.361997 2.767680 2.033295 36 1 0 -2.204300 3.168807 2.606722 37 1 0 -0.966118 1.892395 2.556312 38 1 0 -0.578930 3.530436 2.010305 39 6 0 4.163080 -2.499494 0.265387 40 1 0 4.519068 -2.780985 -0.736132 41 1 0 5.027259 -2.605716 0.937483 42 1 0 3.448276 -3.278558 0.566622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.553199 0.000000 3 Cl 2.330658 2.951515 0.000000 4 Cl 2.333794 3.053323 3.842771 0.000000 5 C 4.088429 2.131444 3.828168 3.860119 0.000000 6 H 5.118872 2.728316 4.858182 4.554887 1.100501 7 H 4.370153 2.751325 3.714710 4.662009 1.100821 8 H 3.764893 2.782960 4.105904 3.502478 1.100882 9 O 2.033907 5.313561 3.639636 3.516369 6.113087 10 C 3.065820 5.944620 4.795352 3.622168 6.924253 11 H 3.804434 6.427038 5.132749 4.375273 7.636058 12 H 2.911040 5.286025 4.688513 2.764666 6.356247 13 C 4.021482 7.120723 6.020867 4.490254 7.811739 14 H 4.523960 7.839120 6.374075 5.392622 8.466265 15 H 4.901931 7.733129 6.877927 4.965907 8.536111 16 H 3.838187 6.934218 6.048358 4.181381 7.355248 17 C 3.052364 6.200123 3.925554 4.874100 7.018487 18 H 3.930224 7.203642 5.013827 5.581979 7.973774 19 H 3.016246 6.195722 3.681068 5.162222 6.739374 20 C 3.718753 6.172743 3.815413 5.349759 7.345203 21 H 4.210532 6.465017 4.474103 5.426408 7.840743 22 H 4.638530 7.055119 4.483896 6.410243 8.160518 23 H 3.346658 5.312730 2.895150 4.976582 6.561915 24 O 2.021588 4.750291 3.509438 3.682231 4.328806 25 C 3.067954 5.951645 4.904691 4.295353 5.414749 26 H 3.065446 6.342533 5.069152 4.360616 6.135310 27 H 3.945820 6.741546 5.493517 5.347154 5.998396 28 C 3.033743 4.775093 3.662199 4.556792 3.835894 29 H 2.896786 3.823680 3.052973 4.182913 2.839966 30 H 3.816587 5.316653 4.658113 4.951047 4.025099 31 C 3.911485 5.787458 4.023169 5.821309 4.970170 32 H 4.801158 6.126939 4.588365 6.561611 5.049147 33 H 3.667042 5.574767 3.356837 5.784249 5.126017 34 H 4.418084 6.723396 4.866918 6.370971 5.920497 35 C 3.716347 6.001189 5.696507 4.081239 5.271151 36 H 4.650738 7.054142 6.714339 4.928497 6.324321 37 H 3.342572 5.430423 5.455767 3.176749 4.966264 38 H 4.179860 5.905590 5.871627 4.442352 4.808083 39 C 4.973671 2.113557 4.069221 4.200651 4.110871 40 H 5.463554 2.726662 4.101672 5.078190 4.605055 41 H 5.860320 2.738657 5.099348 4.762245 4.455733 42 H 4.858499 2.733119 4.224347 3.976286 4.836749 6 7 8 9 10 6 H 0.000000 7 H 1.752479 0.000000 8 H 1.745218 1.766886 0.000000 9 O 7.127841 6.381427 5.760313 0.000000 10 C 7.847218 7.371681 6.530005 1.463760 0.000000 11 H 8.563113 8.055736 7.356239 2.080794 1.093456 12 H 7.197054 6.937203 5.982665 2.044520 1.092062 13 C 8.708251 8.266706 7.238207 2.465608 1.519289 14 H 9.417141 8.808890 7.894234 2.749555 2.180418 15 H 9.371962 9.080048 7.967815 3.403603 2.147361 16 H 8.211658 7.832121 6.662431 2.755968 2.166960 17 C 8.084647 7.098640 6.763914 1.460238 2.466095 18 H 9.030842 8.081026 7.633598 2.072243 2.578208 19 H 7.832025 6.671058 6.469611 2.040736 3.327444 20 C 8.387931 7.400301 7.309064 2.477947 3.193791 21 H 8.835961 8.019807 7.812750 2.789952 2.984405 22 H 9.219527 8.103907 8.152839 3.407408 4.138397 23 H 7.588286 6.576462 6.654612 2.743917 3.638171 24 O 5.327099 4.356597 3.674925 3.182854 4.300703 25 C 6.307624 5.538898 4.571132 3.617645 4.438599 26 H 7.068580 6.315483 5.356997 2.960746 3.646615 27 H 6.874457 5.955677 5.162985 4.417308 5.331215 28 C 4.783306 3.548460 3.263980 4.489303 5.696685 29 H 3.827805 2.500441 2.462721 4.679338 5.863008 30 H 4.809309 3.800081 3.256420 5.258027 6.334319 31 C 5.922459 4.424597 4.594683 4.981621 6.344114 32 H 5.891312 4.319619 4.768262 6.024524 7.390208 33 H 6.144966 4.562624 4.931262 4.586883 6.025415 34 H 6.860975 5.444610 5.423347 5.130910 6.442602 35 C 5.976719 5.611745 4.262859 4.494274 4.979811 36 H 6.976875 6.673409 5.290143 5.100407 5.408689 37 H 5.639779 5.496616 3.998021 4.157107 4.428880 38 H 5.403593 5.093508 3.743506 5.306628 5.902407 39 C 4.398678 4.654354 4.842489 6.271736 6.633428 40 H 4.918800 4.922845 5.452963 6.699900 7.183682 41 H 4.478468 5.093836 5.209894 7.205016 7.465349 42 H 5.224046 5.440074 5.408265 5.845627 6.015548 11 12 13 14 15 11 H 0.000000 12 H 1.771680 0.000000 13 C 2.177925 2.171658 0.000000 14 H 2.559046 3.090148 1.094368 0.000000 15 H 2.494902 2.526074 1.094797 1.768467 0.000000 16 H 3.085290 2.495557 1.093910 1.778539 1.768051 17 C 2.537049 3.302630 3.253857 3.050201 4.170445 18 H 2.538363 3.610528 2.908046 2.376545 3.755452 19 H 3.583328 4.073774 3.951901 3.677167 4.966929 20 C 2.803889 3.843212 4.313431 4.205849 5.035644 21 H 2.263718 3.575929 4.161736 4.148233 4.673130 22 H 3.680250 4.882311 5.081512 4.772294 5.799110 23 H 3.394631 4.032128 4.927491 4.986983 5.677253 24 O 5.197775 4.371003 4.666543 4.932405 5.665982 25 C 5.436795 4.598982 4.311891 4.502494 5.265025 26 H 4.618195 3.989382 3.342756 3.433379 4.326531 27 H 6.275492 5.606182 5.106190 5.108681 6.080256 28 C 6.536984 5.713789 6.132682 6.359239 7.133606 29 H 6.647134 5.728429 6.518335 6.863232 7.472347 30 H 7.259932 6.288567 6.590282 6.851443 7.545358 31 C 7.054891 6.575668 6.767578 6.766851 7.835821 32 H 8.093975 7.565611 7.843512 7.859781 8.904572 33 H 6.598937 6.319982 6.622157 6.579553 7.696658 34 H 7.170096 6.803900 6.641324 6.502129 7.719050 35 C 6.060418 4.859808 4.735196 5.167314 5.487624 36 H 6.486818 5.366694 4.853811 5.204869 5.505957 37 H 5.514807 4.110280 4.303585 4.943371 4.946174 38 H 6.971588 5.700153 5.784635 6.229348 6.537175 39 C 6.817231 5.905079 7.986923 8.744913 8.420082 40 H 7.270250 6.570738 8.601846 9.272698 9.086039 41 H 7.676042 6.648090 8.763268 9.585542 9.124644 42 H 6.086859 5.265339 7.400753 8.178676 7.737979 16 17 18 19 20 16 H 0.000000 17 C 3.752987 0.000000 18 H 3.544082 1.094623 0.000000 19 H 4.218753 1.093595 1.768755 0.000000 20 C 4.975632 1.519251 2.183757 2.167326 0.000000 21 H 4.981874 2.179781 2.548175 3.087506 1.093842 22 H 5.773545 2.141874 2.509260 2.495083 1.095024 23 H 5.455301 2.161818 3.086341 2.503539 1.092890 24 O 4.129387 3.891573 4.534729 3.369615 4.972877 25 C 3.543972 4.369305 4.698233 3.931197 5.700534 26 H 2.641159 3.667822 3.815477 3.386674 5.101346 27 H 4.366242 4.904671 5.157085 4.279759 6.262785 28 C 5.584383 5.004949 5.729077 4.295939 5.910639 29 H 6.036912 5.272454 6.131696 4.662290 5.949595 30 H 5.890043 5.888593 6.521663 5.210717 6.895636 31 C 6.349294 5.061833 5.736712 4.122698 5.899934 32 H 7.396071 6.092707 6.795058 5.139540 6.827044 33 H 6.376161 4.452255 5.211081 3.484454 5.093328 34 H 6.191235 5.104944 5.591886 4.119590 6.120382 35 C 3.764971 5.531121 5.845036 5.268842 6.806667 36 H 3.800314 6.084209 6.218566 5.860830 7.453330 37 H 3.358707 5.393458 5.754507 5.324743 6.558671 38 H 4.834650 6.314779 6.731884 5.948891 7.514199 39 C 8.031393 7.039455 8.022776 7.265021 6.597396 40 H 8.716627 7.268830 8.288741 7.438178 6.652937 41 H 8.755733 8.056811 9.017308 8.298028 7.652704 42 H 7.554320 6.623127 7.539827 7.005496 6.104847 21 22 23 24 25 21 H 0.000000 22 H 1.766680 0.000000 23 H 1.780795 1.774775 0.000000 24 O 5.678198 5.656286 4.761360 0.000000 25 C 6.316923 6.354108 5.728795 1.452860 0.000000 26 H 5.636675 5.743576 5.316717 2.034964 1.093610 27 H 6.981347 6.772453 6.318611 2.072400 1.095110 28 C 6.726244 6.481608 5.519799 1.468695 2.464623 29 H 6.719409 6.582932 5.380270 2.055258 3.286658 30 H 7.669619 7.490065 6.552546 2.079114 2.508789 31 C 6.864181 6.225122 5.550043 2.461351 3.285991 32 H 7.809654 7.105679 6.387186 3.400884 4.194939 33 H 6.104737 5.338179 4.685590 2.741647 3.785100 34 H 7.088815 6.363677 5.957431 2.742262 3.099744 35 C 7.278635 7.581020 6.785445 2.465929 1.520704 36 H 7.878518 8.188841 7.559277 3.401135 2.149938 37 H 6.896431 7.440304 6.506767 2.728450 2.169266 38 H 8.048080 8.277743 7.366184 2.771453 2.175419 39 C 6.624723 7.450948 5.694929 6.566637 7.751385 40 H 6.731919 7.389399 5.669029 7.029239 8.310000 41 H 7.629855 8.526005 6.774804 7.371520 8.496991 42 H 5.970517 6.996156 5.296059 6.654155 7.755162 26 27 28 29 30 26 H 0.000000 27 H 1.767223 0.000000 28 C 3.315537 2.557709 0.000000 29 H 4.073562 3.580731 1.090487 0.000000 30 H 3.550702 2.435499 1.093639 1.765398 0.000000 31 C 3.934085 2.971334 1.517129 2.171891 2.182323 32 H 4.946164 3.790438 2.143728 2.520680 2.502384 33 H 4.206605 3.642651 2.157577 2.491001 3.082618 34 H 3.650018 2.475792 2.178112 3.089634 2.559816 35 C 2.173894 2.182358 3.222828 3.814103 2.854372 36 H 2.508204 2.517038 4.163979 4.852489 3.706342 37 H 2.526744 3.090488 3.667837 4.006014 3.475757 38 H 3.088235 2.539721 3.016954 3.521125 2.336500 39 C 7.954367 8.607976 6.752342 5.829810 7.381363 40 H 8.510448 9.096882 7.104055 6.154403 7.816066 41 H 8.749261 9.370323 7.510030 6.557225 8.034596 42 H 7.810715 8.675906 7.065373 6.247603 7.738579 31 32 33 34 35 31 C 0.000000 32 H 1.094820 0.000000 33 H 1.093059 1.769352 0.000000 34 H 1.095011 1.770186 1.783938 0.000000 35 C 4.390136 5.119706 5.017120 4.326476 0.000000 36 H 5.172459 5.894671 5.840726 4.914739 1.095078 37 H 4.973233 5.737903 5.448230 5.069615 1.093796 38 H 4.269749 4.794102 5.044664 4.316498 1.093398 39 C 7.629766 7.998247 7.226928 8.557833 7.835503 40 H 7.797704 8.098113 7.284426 8.763033 8.546598 41 H 8.474814 8.787217 8.151337 9.417002 8.420023 42 H 7.946943 8.443296 7.494055 8.796039 7.864277 36 37 38 39 40 36 H 0.000000 37 H 1.779006 0.000000 38 H 1.768705 1.769524 0.000000 39 C 8.840533 7.130618 7.867112 0.000000 40 H 9.580103 7.922622 8.565426 1.099547 0.000000 41 H 9.403559 7.666432 8.380493 1.099910 1.757830 42 H 8.813748 7.084102 8.041456 1.099376 1.758221 41 42 41 H 0.000000 42 H 1.755973 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 0.188894 -0.111058 0.009614 2 12 0 -3.320080 -0.551632 -0.334211 3 17 0 -1.258432 -0.570011 1.777827 4 17 0 -0.786902 -0.673182 -2.034509 5 6 0 -3.508993 1.567521 -0.462888 6 1 0 -4.431496 1.851835 -0.991335 7 1 0 -3.574569 2.049848 0.524465 8 1 0 -2.700818 2.075778 -1.011038 9 8 0 1.940042 -1.137795 0.136382 10 6 0 2.415959 -1.980956 -0.961423 11 1 0 2.628524 -2.974648 -0.557641 12 1 0 1.571560 -2.063307 -1.649033 13 6 0 3.630945 -1.374112 -1.642445 14 1 0 4.465010 -1.235690 -0.947595 15 1 0 3.969662 -2.040243 -2.442521 16 1 0 3.385660 -0.408285 -2.093722 17 6 0 2.562552 -1.400487 1.430897 18 1 0 3.637381 -1.520438 1.261910 19 1 0 2.414271 -0.485338 2.010952 20 6 0 1.952589 -2.599133 2.137520 21 1 0 2.094867 -3.524799 1.572374 22 1 0 2.441069 -2.725469 3.109375 23 1 0 0.883831 -2.444572 2.305676 24 8 0 0.762986 1.818941 0.189452 25 6 0 1.839142 2.404429 -0.591505 26 1 0 2.623968 1.643190 -0.614873 27 1 0 2.228142 3.266595 -0.039585 28 6 0 -0.119139 2.786037 0.855518 29 1 0 -1.112336 2.335799 0.852858 30 1 0 -0.156058 3.683426 0.231517 31 6 0 0.360881 3.080623 2.264233 32 1 0 -0.304973 3.816922 2.725896 33 1 0 0.334593 2.173873 2.874062 34 1 0 1.375453 3.492453 2.273736 35 6 0 1.386872 2.780738 -1.993784 36 1 0 2.235969 3.184426 -2.555269 37 1 0 0.994695 1.910323 -2.527606 38 1 0 0.605183 3.544973 -1.973154 39 6 0 -4.167302 -2.487927 -0.324227 40 1 0 -4.534355 -2.776294 0.671323 41 1 0 -5.024602 -2.587160 -1.006131 42 1 0 -3.450987 -3.266199 -0.623918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3325027 0.2550366 0.2174338 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 974.3765009152 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= 8726 LenP2D= 23520. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003616 0.001822 -0.001819 Ang= -0.51 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.972493006 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8726 LenP2D= 23520. 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 -0.000093062 0.000355502 0.001029708 2 12 -0.000082076 0.000108929 0.000095353 3 17 0.000551038 0.000009357 -0.000239039 4 17 -0.000509265 -0.000322592 -0.000335876 5 6 -0.000378910 -0.000073571 -0.000408928 6 1 0.000177808 -0.000050888 -0.000081313 7 1 0.000242655 0.000516806 -0.000074883 8 1 -0.000128449 -0.000175608 -0.000047034 9 8 0.000073079 -0.000168821 0.000338785 10 6 0.000279058 -0.000246620 0.000268768 11 1 -0.000009168 0.000068595 -0.000112421 12 1 -0.000053537 0.000000025 0.000083443 13 6 0.000021929 0.000095360 -0.000272570 14 1 -0.000148136 0.000019626 0.000005527 15 1 0.000144068 -0.000049316 -0.000060766 16 1 0.000028475 0.000067180 -0.000008365 17 6 -0.000197983 0.000176284 0.000456929 18 1 -0.000203355 0.000099219 -0.000204190 19 1 -0.000025279 0.000054765 -0.000033584 20 6 0.000018515 -0.000039110 -0.000341201 21 1 0.000052176 0.000067292 -0.000031449 22 1 -0.000020033 -0.000108577 -0.000067107 23 1 0.000052966 -0.000174680 -0.000023068 24 8 0.000172294 0.000230209 -0.000776712 25 6 0.000061085 -0.000247587 0.000230545 26 1 -0.000350015 0.000106354 0.000258570 27 1 0.000093615 -0.000178378 -0.000145360 28 6 0.000293196 0.000399102 0.000291879 29 1 0.000414559 -0.000195787 -0.000373874 30 1 -0.000035166 -0.000056614 -0.000040758 31 6 -0.000162476 -0.000203382 0.000044607 32 1 0.000048982 -0.000044803 0.000085839 33 1 -0.000037250 -0.000089493 -0.000105076 34 1 -0.000010392 -0.000030940 0.000040744 35 6 -0.000210046 0.000049053 0.000279056 36 1 -0.000043943 0.000005755 0.000079209 37 1 0.000033138 -0.000041207 0.000024822 38 1 0.000064857 0.000082018 -0.000007276 39 6 -0.000052428 0.000039601 0.000275798 40 1 -0.000025069 -0.000071122 -0.000057835 41 1 -0.000064137 0.000094296 0.000067640 42 1 0.000016680 -0.000076229 -0.000108535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029708 RMS 0.000218346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958175 RMS 0.000236000 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 DE= -1.01D-04 DEPred=-1.13D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.5227D-01 4.1001D-01 Trust test= 8.91D-01 RLast= 1.37D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00322 0.00376 0.00493 0.00503 0.00547 Eigenvalues --- 0.00602 0.00661 0.00760 0.00844 0.00863 Eigenvalues --- 0.00951 0.00964 0.01236 0.01281 0.01426 Eigenvalues --- 0.01666 0.01897 0.02554 0.03811 0.04256 Eigenvalues --- 0.04310 0.04379 0.04417 0.05102 0.05305 Eigenvalues --- 0.05332 0.05375 0.05504 0.05521 0.05558 Eigenvalues --- 0.05560 0.05748 0.05809 0.05864 0.05881 Eigenvalues --- 0.06119 0.06666 0.07673 0.08635 0.09382 Eigenvalues --- 0.09486 0.09562 0.09566 0.09650 0.09653 Eigenvalues --- 0.09971 0.10833 0.11038 0.11420 0.11834 Eigenvalues --- 0.12623 0.12775 0.12840 0.12997 0.13177 Eigenvalues --- 0.13464 0.13696 0.13857 0.14250 0.14572 Eigenvalues --- 0.15824 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 0.16373 Eigenvalues --- 0.18880 0.21775 0.21955 0.21970 0.23144 Eigenvalues --- 0.23647 0.23973 0.24880 0.24978 0.25844 Eigenvalues --- 0.30282 0.30368 0.30467 0.30673 0.30988 Eigenvalues --- 0.31072 0.33526 0.33620 0.33671 0.33720 Eigenvalues --- 0.33747 0.34185 0.34196 0.34214 0.34232 Eigenvalues --- 0.34252 0.34262 0.34268 0.34291 0.34307 Eigenvalues --- 0.34323 0.34349 0.34364 0.34376 0.34392 Eigenvalues --- 0.34398 0.34423 0.34445 0.34561 0.34579 Eigenvalues --- 0.35673 0.36475 0.36804 0.38532 0.51740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.89120408D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91626 0.08374 Iteration 1 RMS(Cart)= 0.05314387 RMS(Int)= 0.00059840 Iteration 2 RMS(Cart)= 0.00105518 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40430 0.00052 -0.00001 0.00349 0.00348 4.40779 R2 4.41023 -0.00043 0.00038 -0.00822 -0.00784 4.40239 R3 3.84353 0.00006 0.00016 -0.00193 -0.00177 3.84176 R4 3.82025 0.00012 0.00000 0.00088 0.00088 3.82113 R5 4.02785 -0.00010 -0.00008 0.00048 0.00039 4.02824 R6 3.99404 -0.00004 0.00011 -0.00196 -0.00184 3.99220 R7 2.07965 0.00010 0.00014 -0.00176 -0.00162 2.07803 R8 2.08025 0.00023 0.00006 -0.00103 -0.00098 2.07927 R9 2.08037 -0.00012 0.00005 -0.00202 -0.00198 2.07838 R10 4.72515 -0.00002 0.00047 -0.01167 -0.01120 4.71395 R11 4.65387 -0.00046 0.00139 -0.03140 -0.02999 4.62388 R12 2.76611 -0.00013 0.00000 -0.00038 -0.00037 2.76573 R13 2.75945 0.00035 0.00035 -0.00411 -0.00376 2.75569 R14 2.06633 -0.00002 -0.00001 0.00008 0.00008 2.06641 R15 2.06370 0.00001 0.00001 -0.00017 -0.00015 2.06355 R16 2.87104 -0.00014 -0.00006 0.00051 0.00045 2.87149 R17 2.06806 0.00011 0.00004 -0.00033 -0.00029 2.06777 R18 2.06887 -0.00006 0.00000 -0.00015 -0.00015 2.06871 R19 2.06719 0.00006 0.00006 -0.00073 -0.00067 2.06652 R20 2.06854 0.00015 0.00012 -0.00128 -0.00117 2.06737 R21 2.06659 0.00006 0.00000 0.00011 0.00011 2.06671 R22 2.87097 0.00046 0.00017 -0.00113 -0.00095 2.87001 R23 2.06706 -0.00008 -0.00001 -0.00013 -0.00013 2.06693 R24 2.06929 0.00008 0.00005 -0.00054 -0.00049 2.06881 R25 2.06526 0.00003 0.00004 -0.00050 -0.00046 2.06480 R26 2.74551 0.00057 0.00046 -0.00522 -0.00476 2.74075 R27 2.77543 0.00037 0.00000 0.00077 0.00077 2.77620 R28 2.06662 0.00018 0.00004 -0.00010 -0.00006 2.06656 R29 2.06946 -0.00010 -0.00004 0.00033 0.00029 2.06975 R30 2.87371 0.00032 0.00000 0.00094 0.00094 2.87465 R31 2.06072 0.00007 0.00013 -0.00183 -0.00170 2.05902 R32 2.06668 -0.00007 0.00007 -0.00123 -0.00116 2.06552 R33 2.86696 -0.00009 -0.00010 0.00114 0.00104 2.86800 R34 2.06891 -0.00004 0.00001 -0.00025 -0.00024 2.06867 R35 2.06558 0.00013 0.00007 -0.00064 -0.00057 2.06501 R36 2.06927 0.00000 0.00001 -0.00014 -0.00013 2.06914 R37 2.06940 0.00008 0.00006 -0.00067 -0.00061 2.06879 R38 2.06698 0.00006 0.00002 -0.00011 -0.00009 2.06688 R39 2.06622 0.00010 0.00010 -0.00116 -0.00106 2.06517 R40 2.07784 0.00006 0.00002 -0.00015 -0.00013 2.07772 R41 2.07853 -0.00002 0.00004 -0.00061 -0.00058 2.07795 R42 2.07752 0.00001 0.00004 -0.00062 -0.00058 2.07694 A1 1.93631 -0.00010 0.00009 -0.00201 -0.00194 1.93437 A2 1.96922 0.00032 0.00021 -0.00216 -0.00195 1.96727 A3 1.87220 -0.00030 -0.00029 0.00269 0.00240 1.87460 A4 1.86815 -0.00054 0.00026 -0.00624 -0.00598 1.86217 A5 2.01153 0.00096 -0.00010 0.00631 0.00621 2.01774 A6 1.80482 -0.00031 -0.00019 0.00158 0.00140 1.80622 A7 2.63748 0.00017 -0.00001 0.00078 0.00077 2.63826 A8 1.93922 0.00002 -0.00005 0.00220 0.00213 1.94135 A9 1.96791 0.00075 0.00007 0.00500 0.00510 1.97301 A10 2.00867 -0.00085 -0.00008 -0.00541 -0.00550 2.00317 A11 1.84166 -0.00022 -0.00006 0.00205 0.00198 1.84363 A12 1.83072 0.00012 0.00029 -0.00188 -0.00155 1.82917 A13 1.86298 0.00019 -0.00015 -0.00194 -0.00215 1.86083 A14 1.68026 -0.00036 0.00040 -0.01382 -0.01349 1.66677 A15 1.71672 -0.00004 -0.00007 -0.00358 -0.00377 1.71296 A16 2.12230 0.00003 -0.00012 0.00241 0.00229 2.12459 A17 2.10960 -0.00007 0.00021 -0.00273 -0.00252 2.10708 A18 2.00715 0.00007 -0.00004 0.00141 0.00137 2.00852 A19 1.88570 0.00004 -0.00012 0.00103 0.00091 1.88661 A20 1.83824 0.00018 0.00031 -0.00330 -0.00299 1.83525 A21 1.94563 -0.00034 -0.00030 0.00262 0.00232 1.94795 A22 1.89051 -0.00001 -0.00003 0.00118 0.00115 1.89166 A23 1.95309 0.00010 0.00017 -0.00233 -0.00217 1.95092 A24 1.94575 0.00004 -0.00002 0.00077 0.00074 1.94649 A25 1.95563 0.00018 0.00015 -0.00092 -0.00077 1.95486 A26 1.90919 -0.00025 -0.00012 0.00019 0.00007 1.90925 A27 1.93720 -0.00002 -0.00006 0.00079 0.00073 1.93793 A28 1.88091 0.00003 0.00008 -0.00099 -0.00091 1.88000 A29 1.89774 -0.00004 0.00000 0.00015 0.00015 1.89789 A30 1.88084 0.00010 -0.00004 0.00079 0.00075 1.88159 A31 1.87701 0.00001 0.00015 -0.00061 -0.00047 1.87655 A32 1.83575 -0.00016 -0.00022 0.00230 0.00208 1.83784 A33 1.96395 0.00038 0.00022 -0.00114 -0.00093 1.96302 A34 1.88255 -0.00002 -0.00012 0.00019 0.00007 1.88262 A35 1.96013 -0.00015 -0.00006 0.00059 0.00052 1.96066 A36 1.93809 -0.00008 0.00002 -0.00117 -0.00115 1.93695 A37 1.95534 -0.00006 -0.00004 -0.00001 -0.00006 1.95529 A38 1.90151 0.00010 -0.00010 0.00221 0.00211 1.90362 A39 1.93115 0.00023 0.00031 -0.00307 -0.00276 1.92839 A40 1.87852 -0.00005 0.00003 -0.00099 -0.00096 1.87756 A41 1.90326 -0.00013 -0.00019 0.00174 0.00155 1.90481 A42 1.89231 -0.00010 -0.00002 0.00020 0.00018 1.89249 A43 2.14989 -0.00054 -0.00025 0.00286 0.00260 2.15249 A44 2.09257 0.00025 -0.00076 0.01246 0.01170 2.10427 A45 2.00789 0.00034 0.00114 -0.01383 -0.01271 1.99518 A46 1.83645 0.00021 0.00012 0.00124 0.00135 1.83780 A47 1.88544 -0.00036 -0.00050 0.00469 0.00420 1.88963 A48 1.95530 0.00038 0.00025 -0.00174 -0.00149 1.95381 A49 1.87954 0.00001 -0.00022 0.00216 0.00193 1.88147 A50 1.94548 -0.00034 0.00032 -0.00621 -0.00590 1.93958 A51 1.95580 0.00009 -0.00001 0.00032 0.00032 1.95612 A52 1.84841 0.00058 0.00003 0.00135 0.00136 1.84977 A53 1.87741 0.00019 -0.00008 0.00388 0.00379 1.88120 A54 1.93791 -0.00071 -0.00013 -0.00259 -0.00273 1.93518 A55 1.88247 -0.00001 0.00014 0.00096 0.00109 1.88356 A56 1.95046 -0.00020 0.00008 -0.00440 -0.00431 1.94614 A57 1.96184 0.00019 -0.00003 0.00117 0.00115 1.96299 A58 0.72782 0.00011 -0.00017 0.00231 0.00211 0.72993 A59 2.80657 0.00013 0.00063 -0.00159 -0.00097 2.80560 A60 2.25609 -0.00011 0.00001 -0.00703 -0.00701 2.24908 A61 1.90679 -0.00014 -0.00028 0.00318 0.00290 1.90968 A62 1.92768 0.00010 0.00035 -0.00438 -0.00403 1.92365 A63 1.95438 -0.00006 -0.00012 0.00142 0.00130 1.95567 A64 1.88390 0.00003 0.00000 0.00015 0.00015 1.88405 A65 1.88274 0.00009 0.00013 -0.00139 -0.00126 1.88148 A66 1.90650 -0.00002 -0.00008 0.00106 0.00098 1.90748 A67 1.91073 0.00006 -0.00013 0.00221 0.00208 1.91281 A68 1.93880 -0.00001 0.00035 -0.00512 -0.00477 1.93403 A69 1.94785 -0.00001 -0.00040 0.00563 0.00522 1.95308 A70 1.89771 -0.00003 0.00001 -0.00031 -0.00030 1.89741 A71 1.88214 -0.00001 0.00011 -0.00153 -0.00143 1.88071 A72 1.88503 0.00000 0.00006 -0.00094 -0.00087 1.88416 A73 1.95881 0.00005 -0.00002 0.00063 0.00061 1.95942 A74 1.97377 -0.00017 0.00015 -0.00304 -0.00289 1.97088 A75 1.96717 0.00012 -0.00007 0.00165 0.00158 1.96875 A76 1.85196 0.00009 0.00001 0.00040 0.00041 1.85237 A77 1.85320 -0.00012 0.00001 -0.00093 -0.00092 1.85229 A78 1.84936 0.00004 -0.00008 0.00136 0.00128 1.85065 D1 2.18777 -0.00007 0.00149 -0.02655 -0.02505 2.16272 D2 -0.62330 -0.00017 0.00134 -0.03080 -0.02946 -0.65275 D3 0.05294 0.00023 0.00106 -0.01836 -0.01731 0.03563 D4 -2.75813 0.00013 0.00090 -0.02261 -0.02171 -2.77984 D5 -2.07851 -0.00046 0.00114 -0.02346 -0.02232 -2.10082 D6 1.39361 -0.00056 0.00099 -0.02771 -0.02672 1.36689 D7 2.95054 0.00026 -0.00073 0.02725 0.02650 2.97703 D8 -0.47728 0.00055 0.00000 0.03144 0.03147 -0.44581 D9 -1.16688 0.00056 -0.00090 0.03111 0.03019 -1.13669 D10 1.68848 0.00084 -0.00017 0.03530 0.03517 1.72365 D11 0.86561 0.00019 -0.00075 0.02773 0.02695 0.89256 D12 -2.56221 0.00047 -0.00002 0.03191 0.03192 -2.53029 D13 -0.41475 -0.00002 -0.00262 0.05751 0.05489 -0.35986 D14 1.64865 0.00021 -0.00268 0.06494 0.06230 1.71094 D15 -2.49183 0.00040 -0.00290 0.06210 0.05917 -2.43266 D16 -1.46893 0.00005 -0.00082 0.01791 0.01708 -1.45185 D17 0.62559 0.00008 -0.00072 0.01670 0.01598 0.64157 D18 2.72284 0.00009 -0.00077 0.01748 0.01671 2.73955 D19 1.54488 -0.00051 -0.00026 -0.02126 -0.02149 1.52339 D20 -2.61858 -0.00020 -0.00032 -0.01428 -0.01454 -2.63312 D21 -0.67731 -0.00008 -0.00008 -0.01631 -0.01633 -0.69363 D22 -1.50430 -0.00034 -0.00004 0.02006 0.02005 -1.48424 D23 2.64241 0.00007 -0.00013 0.02194 0.02183 2.66424 D24 0.69357 0.00019 -0.00013 0.02124 0.02115 0.71471 D25 0.41509 -0.00002 0.00003 0.01060 0.01062 0.42571 D26 1.64941 -0.00034 -0.00196 -0.00436 -0.00633 1.64308 D27 -0.41713 -0.00007 -0.00001 -0.01131 -0.01128 -0.42842 D28 3.13691 -0.00032 -0.00110 -0.01411 -0.01520 3.12170 D29 -2.21575 -0.00005 -0.00059 0.00881 0.00821 -2.20754 D30 -0.19826 0.00004 -0.00053 0.00901 0.00848 -0.18979 D31 1.91455 0.00002 -0.00053 0.00933 0.00880 1.92335 D32 0.61343 0.00002 -0.00040 0.01207 0.01167 0.62510 D33 2.63091 0.00012 -0.00034 0.01227 0.01194 2.64285 D34 -1.53946 0.00009 -0.00034 0.01259 0.01226 -1.52720 D35 -2.69020 0.00013 0.00002 0.00680 0.00682 -2.68338 D36 -0.68694 0.00004 -0.00015 0.00784 0.00769 -0.67926 D37 1.42526 0.00005 -0.00015 0.00725 0.00711 1.43237 D38 0.76133 0.00004 -0.00010 0.00257 0.00247 0.76380 D39 2.76459 -0.00005 -0.00028 0.00361 0.00333 2.76792 D40 -1.40639 -0.00003 -0.00027 0.00302 0.00275 -1.40364 D41 1.03721 -0.00001 -0.00135 0.02205 0.02070 1.05791 D42 3.12191 -0.00002 -0.00124 0.02036 0.01912 3.14103 D43 -1.08812 -0.00007 -0.00141 0.02194 0.02053 -1.06759 D44 -1.07684 0.00011 -0.00110 0.02052 0.01942 -1.05742 D45 1.00787 0.00010 -0.00099 0.01882 0.01783 1.02570 D46 3.08102 0.00005 -0.00116 0.02040 0.01925 3.10026 D47 3.08603 0.00002 -0.00116 0.02010 0.01894 3.10497 D48 -1.11245 0.00001 -0.00106 0.01841 0.01735 -1.09510 D49 0.96070 -0.00004 -0.00122 0.01999 0.01877 0.97946 D50 1.09256 0.00006 0.00097 -0.01376 -0.01279 1.07977 D51 -3.11413 0.00002 0.00092 -0.01356 -0.01264 -3.12677 D52 -1.03536 0.00010 0.00102 -0.01379 -0.01277 -1.04813 D53 -1.02850 -0.00013 0.00067 -0.01255 -0.01188 -1.04038 D54 1.04800 -0.00017 0.00062 -0.01235 -0.01173 1.03626 D55 3.12676 -0.00009 0.00072 -0.01258 -0.01187 3.11490 D56 -3.13807 0.00005 0.00085 -0.01238 -0.01153 3.13358 D57 -1.06158 0.00001 0.00080 -0.01218 -0.01138 -1.07296 D58 1.01719 0.00009 0.00090 -0.01241 -0.01151 1.00568 D59 -0.72156 0.00016 -0.00010 0.00947 0.00935 -0.71221 D60 -2.72549 0.00021 0.00032 0.00429 0.00458 -2.72091 D61 1.39522 0.00009 0.00051 0.00172 0.00220 1.39742 D62 2.69360 -0.00011 -0.00053 0.00165 0.00115 2.69474 D63 0.68966 -0.00006 -0.00011 -0.00353 -0.00362 0.68604 D64 -1.47281 -0.00018 0.00008 -0.00610 -0.00600 -1.47881 D65 -0.32675 0.00021 0.00103 -0.00418 -0.00313 -0.32988 D66 -2.33615 -0.00015 0.00090 -0.00773 -0.00682 -2.34297 D67 1.79377 -0.00007 0.00108 -0.01015 -0.00906 1.78471 D68 2.55097 0.00034 0.00152 0.00192 0.00343 2.55440 D69 0.54157 -0.00002 0.00139 -0.00163 -0.00026 0.54131 D70 -1.61169 0.00006 0.00156 -0.00405 -0.00250 -1.61419 D71 -3.10759 -0.00012 -0.00098 0.01440 0.01343 -3.09417 D72 -1.01156 -0.00012 -0.00082 0.01221 0.01139 -1.00017 D73 1.09324 -0.00013 -0.00078 0.01133 0.01055 1.10378 D74 -1.05489 0.00017 -0.00044 0.01071 0.01028 -1.04461 D75 1.04114 0.00017 -0.00029 0.00852 0.00824 1.04938 D76 -3.13725 0.00016 -0.00024 0.00764 0.00740 -3.12985 D77 1.05303 0.00000 -0.00051 0.00933 0.00882 1.06185 D78 -3.13412 0.00000 -0.00036 0.00714 0.00678 -3.12734 D79 -1.02933 -0.00001 -0.00031 0.00626 0.00594 -1.02338 D80 -2.24645 -0.00046 -0.00220 -0.00414 -0.00634 -2.25279 D81 -1.30052 -0.00058 -0.00344 -0.01577 -0.01921 -1.31973 D82 -0.24052 0.00004 -0.00221 0.00142 -0.00080 -0.24131 D83 0.70542 -0.00007 -0.00346 -0.01022 -0.01367 0.69175 D84 1.92430 0.00015 -0.00210 0.00068 -0.00142 1.92289 D85 2.87024 0.00003 -0.00334 -0.01096 -0.01429 2.85595 D86 3.12316 -0.00008 -0.00038 0.00746 0.00707 3.13024 D87 -1.09039 -0.00008 -0.00034 0.00696 0.00662 -1.08377 D88 1.03855 -0.00007 -0.00028 0.00620 0.00591 1.04446 D89 -1.10041 0.00005 -0.00038 0.00460 0.00423 -1.09619 D90 0.96922 0.00006 -0.00034 0.00411 0.00377 0.97299 D91 3.09816 0.00006 -0.00028 0.00334 0.00307 3.10122 D92 1.01914 0.00003 -0.00016 0.00350 0.00334 1.02248 D93 3.08877 0.00004 -0.00013 0.00301 0.00288 3.09165 D94 -1.06548 0.00004 -0.00006 0.00224 0.00218 -1.06330 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.225567 0.001800 NO RMS Displacement 0.053354 0.001200 NO Predicted change in Energy=-1.193082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.183664 -0.125150 0.016946 2 12 0 3.292534 -0.523199 0.281909 3 17 0 1.263955 -0.582072 -1.753981 4 17 0 0.780431 -0.725305 2.051051 5 6 0 3.528277 1.593280 0.376176 6 1 0 4.467573 1.867377 0.877985 7 1 0 3.573338 2.066272 -0.616253 8 1 0 2.744383 2.119640 0.940168 9 8 0 -1.938154 -1.142900 -0.120623 10 6 0 -2.407982 -2.016007 0.955927 11 1 0 -2.619925 -2.999507 0.527510 12 1 0 -1.559261 -2.112337 1.636233 13 6 0 -3.622715 -1.433603 1.658912 14 1 0 -4.466682 -1.299341 0.975537 15 1 0 -3.943194 -2.113923 2.454438 16 1 0 -3.385834 -0.469898 2.118282 17 6 0 -2.573734 -1.360600 -1.414893 18 1 0 -3.647337 -1.476257 -1.239251 19 1 0 -2.422901 -0.430756 -1.970518 20 6 0 -1.980375 -2.542552 -2.161555 21 1 0 -2.114659 -3.481364 -1.616636 22 1 0 -2.485563 -2.645682 -3.127298 23 1 0 -0.914895 -2.383669 -2.344264 24 8 0 -0.746925 1.810014 -0.146064 25 6 0 -1.796487 2.404981 0.658871 26 1 0 -2.584551 1.648530 0.710328 27 1 0 -2.196488 3.268898 0.117348 28 6 0 0.112002 2.782619 -0.834937 29 1 0 1.106013 2.337320 -0.864117 30 1 0 0.163918 3.680745 -0.214149 31 6 0 -0.409421 3.071516 -2.230646 32 1 0 0.240316 3.806099 -2.717049 33 1 0 -0.398416 2.160473 -2.833965 34 1 0 -1.424444 3.481798 -2.213534 35 6 0 -1.304051 2.779265 2.048643 36 1 0 -2.135871 3.178777 2.637672 37 1 0 -0.896344 1.905443 2.564875 38 1 0 -0.523842 3.543639 2.012559 39 6 0 4.091057 -2.478339 0.334726 40 1 0 4.496816 -2.789077 -0.638751 41 1 0 4.913327 -2.585780 1.056848 42 1 0 3.344193 -3.236162 0.610149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.508932 0.000000 3 Cl 2.332501 2.874621 0.000000 4 Cl 2.329645 3.079185 3.838305 0.000000 5 C 4.106160 2.131653 3.794321 3.966321 0.000000 6 H 5.132792 2.729630 4.815622 4.657586 1.099645 7 H 4.395262 2.755160 3.693427 4.765265 1.100304 8 H 3.803272 2.778196 4.092597 3.631099 1.099832 9 O 2.032973 5.282628 3.638116 3.504462 6.133136 10 C 3.066695 5.931161 4.783607 3.609873 6.971530 11 H 3.802364 6.414795 5.112115 4.365271 7.675739 12 H 2.909170 5.281995 4.669669 2.751379 6.418908 13 C 4.029290 7.109546 6.021004 4.476958 7.870458 14 H 4.543333 7.828727 6.387875 5.386877 8.523254 15 H 4.902107 7.720495 6.868170 4.940001 8.595662 16 H 3.845564 6.926450 6.052070 4.174628 7.422706 17 C 3.047775 6.163885 3.930514 4.864852 7.011980 18 H 3.924354 7.168268 5.018496 5.567328 7.970012 19 H 3.009583 6.143954 3.696308 5.149865 6.709710 20 C 3.717239 6.152387 3.812516 5.354483 7.341009 21 H 4.202560 6.449260 4.454188 5.424882 7.846403 22 H 4.640915 7.036621 4.494817 6.416375 8.149196 23 H 3.348271 5.297225 2.888178 4.994307 6.554288 24 O 2.022053 4.684472 3.514415 3.686187 4.312431 25 C 3.068360 5.883408 4.910260 4.286883 5.393690 26 H 3.064470 6.280134 5.085214 4.330789 6.122203 27 H 3.947291 6.673563 5.505135 5.343679 5.970563 28 C 3.044379 4.721394 3.673252 4.591433 3.814742 29 H 2.916042 3.778468 3.056085 4.240741 2.821220 30 H 3.828715 5.263788 4.663987 4.992444 4.003112 31 C 3.914245 5.739284 4.046740 5.845043 4.948350 32 H 4.807203 6.087085 4.607753 6.600009 5.027454 33 H 3.660312 5.525747 3.383992 5.794893 5.103492 34 H 4.418671 6.672115 4.894254 6.383406 5.899368 35 C 3.717350 5.929268 5.687987 4.077632 5.249295 36 H 4.647069 6.980103 6.707415 4.908237 6.301645 37 H 3.335140 5.353218 5.432048 3.161712 4.946223 38 H 4.190252 5.839440 5.865539 4.463910 4.785533 39 C 4.889960 2.112581 3.993874 4.120576 4.110537 40 H 5.425249 2.726190 4.070134 5.030478 4.601434 41 H 5.754599 2.735277 5.023298 4.640112 4.454909 42 H 4.740892 2.733236 4.118336 3.866973 4.838609 6 7 8 9 10 6 H 0.000000 7 H 1.752702 0.000000 8 H 1.742667 1.764217 0.000000 9 O 7.147890 6.396951 5.804791 0.000000 10 C 7.896835 7.410327 6.606867 1.463562 0.000000 11 H 8.604768 8.082501 7.426423 2.081316 1.093496 12 H 7.261941 6.991283 6.075812 2.042036 1.091982 13 C 8.772632 8.319175 7.326805 2.467589 1.519526 14 H 9.479374 8.860196 7.980611 2.760343 2.179963 15 H 9.438059 9.132438 8.058521 3.404998 2.147556 16 H 8.287171 7.895563 6.758197 2.749801 2.167422 17 C 8.078188 7.082921 6.777961 1.458249 2.465323 18 H 9.028529 8.066956 7.650780 2.069725 2.578011 19 H 7.802180 6.635062 6.455806 2.040647 3.328261 20 C 8.382261 7.380578 7.326667 2.475118 3.190422 21 H 8.840698 8.008142 7.843391 2.781659 2.975129 22 H 9.206308 8.075775 8.161184 3.405599 4.132219 23 H 7.577945 6.552269 6.667654 2.744293 3.640844 24 O 5.314411 4.353323 3.669470 3.184239 4.314155 25 C 6.290905 5.529528 4.558515 3.635264 4.472953 26 H 7.057510 6.312995 5.354653 2.983352 3.677000 27 H 6.852192 5.939307 5.139070 4.425757 5.355200 28 C 4.768938 3.541443 3.243450 4.485876 5.708268 29 H 3.815213 2.494512 2.446853 4.683126 5.883212 30 H 4.796093 3.793725 3.229288 5.262605 6.358989 31 C 5.907505 4.413518 4.572375 4.954849 6.327037 32 H 5.878147 4.306898 4.742334 5.998312 7.375714 33 H 6.127180 4.549939 4.911511 4.543709 5.987038 34 H 6.846876 5.434412 5.401892 5.102157 6.421736 35 C 5.959331 5.603477 4.248958 4.526719 5.040568 36 H 6.958573 6.664890 5.274483 5.130709 5.467001 37 H 5.623047 5.488488 3.992550 4.194003 4.500170 38 H 5.386218 5.087254 3.722781 5.339887 5.964573 39 C 4.395695 4.671818 4.829233 6.192101 6.545009 40 H 4.897337 4.942442 5.446054 6.662371 7.128595 41 H 4.478983 5.122151 5.182558 7.100080 7.344140 42 H 5.232574 5.447236 5.399379 5.728784 5.890319 11 12 13 14 15 11 H 0.000000 12 H 1.772384 0.000000 13 C 2.176629 2.172335 0.000000 14 H 2.549864 3.090402 1.094216 0.000000 15 H 2.499670 2.520437 1.094717 1.767691 0.000000 16 H 3.084817 2.503268 1.093554 1.778222 1.768183 17 C 2.541865 3.302065 3.248687 3.049781 4.173085 18 H 2.548982 3.610134 2.898581 2.368103 3.759985 19 H 3.588515 4.072130 3.951963 3.689271 4.972381 20 C 2.801589 3.845206 4.303837 4.191497 5.034260 21 H 2.254959 3.572654 4.146900 4.124634 4.667663 22 H 3.674352 4.881979 5.066562 4.750865 5.793378 23 H 3.396096 4.041433 4.925478 4.981168 5.680748 24 O 5.205125 4.384212 4.695653 4.976210 5.689994 25 C 5.468437 4.627924 4.366912 4.577360 5.315347 26 H 4.651766 4.006575 3.387793 3.507520 4.363930 27 H 6.296065 5.627678 5.150151 5.172918 6.122723 28 C 6.538552 5.732399 6.159864 6.395668 7.158263 29 H 6.655897 5.758028 6.553351 6.903953 7.504723 30 H 7.274999 6.320844 6.633514 6.903555 7.587352 31 C 7.025032 6.568655 6.763876 6.770921 7.831114 32 H 8.063771 7.564220 7.843884 7.864893 8.904644 33 H 6.546756 6.291831 6.595410 6.559986 7.668319 34 H 7.137914 6.792145 6.632450 6.502667 7.710133 35 C 6.118789 4.915586 4.824557 5.271510 5.574319 36 H 6.546624 5.415833 4.943959 5.314971 5.595773 37 H 5.583916 4.176648 4.404894 5.054102 5.044878 38 H 7.029346 5.762273 5.873757 6.330550 6.625348 39 C 6.733948 5.809816 7.896025 8.662307 8.317160 40 H 7.214738 6.504582 8.546540 9.228734 9.014289 41 H 7.563151 6.515691 8.634467 9.468163 8.978523 42 H 5.969384 5.134169 7.272340 8.055716 7.600450 16 17 18 19 20 16 H 0.000000 17 C 3.733120 0.000000 18 H 3.514850 1.094007 0.000000 19 H 4.200840 1.093654 1.768351 0.000000 20 C 4.958651 1.518746 2.183207 2.166104 0.000000 21 H 4.963309 2.179241 2.551858 3.086496 1.093772 22 H 5.749838 2.142788 2.506390 2.499593 1.094765 23 H 5.448154 2.159200 3.083940 2.495523 1.092645 24 O 4.158017 3.872977 4.517413 3.340445 4.952618 25 C 3.594556 4.368548 4.700268 3.917586 5.697956 26 H 2.666857 3.683958 3.833362 3.396541 5.116435 27 H 4.404188 4.891045 5.144105 4.254161 6.246043 28 C 5.615624 4.971497 5.695096 4.247476 5.873278 29 H 6.078805 5.245808 6.105607 4.619481 5.917963 30 H 5.938755 5.861031 6.493933 5.165356 6.864387 31 C 6.349317 4.999336 5.670027 4.048170 5.830131 32 H 7.403616 6.025717 6.723170 5.059740 6.748734 33 H 6.353603 4.375355 5.130731 3.399786 5.007312 34 H 6.182846 5.040586 5.520216 4.045250 6.050169 35 C 3.859499 5.544967 5.866064 5.264002 6.819451 36 H 3.891658 6.100898 6.243749 5.860591 7.469295 37 H 3.469762 5.414723 5.785778 5.325221 6.580191 38 H 4.930584 6.324638 6.747581 5.938615 7.522396 39 C 7.944734 6.980683 7.960170 7.206829 6.564893 40 H 8.666948 7.255040 8.271113 7.430865 6.658356 41 H 8.630161 7.979138 8.932418 8.223704 7.608095 42 H 7.431013 6.529961 7.443053 6.912996 6.042720 21 22 23 24 25 21 H 0.000000 22 H 1.765795 0.000000 23 H 1.781519 1.774483 0.000000 24 O 5.659679 5.635942 4.737855 0.000000 25 C 6.318879 6.349732 5.720769 1.450340 0.000000 26 H 5.652555 5.759985 5.326998 2.033802 1.093577 27 H 6.969895 6.752299 6.297104 2.073393 1.095262 28 C 6.693770 6.439621 5.479335 1.469103 2.452836 29 H 6.692989 6.546123 5.344403 2.055975 3.278503 30 H 7.645567 7.451837 6.517541 2.081804 2.496583 31 C 6.798904 6.148228 5.479732 2.459833 3.273764 32 H 7.737179 7.015996 6.307671 3.401317 4.184319 33 H 6.021438 5.247986 4.599542 2.732964 3.770184 34 H 7.022700 6.285455 5.889009 2.743779 3.090091 35 C 7.299783 7.590546 6.790064 2.463042 1.521200 36 H 7.902979 8.202529 7.566457 3.398804 2.151649 37 H 6.927266 7.459168 6.518932 2.716731 2.166252 38 H 8.065509 8.280953 7.366669 2.777567 2.179137 39 C 6.582156 7.434080 5.678513 6.482839 7.656047 40 H 6.719160 7.413976 5.688563 6.992224 8.262429 41 H 7.572462 8.500250 6.751044 7.266943 8.371839 42 H 5.900658 6.950053 5.253107 6.540107 7.632265 26 27 28 29 30 26 H 0.000000 27 H 1.768561 0.000000 28 C 3.308383 2.544099 0.000000 29 H 4.071065 3.568981 1.089587 0.000000 30 H 3.540994 2.418890 1.093025 1.764877 0.000000 31 C 3.924972 2.957303 1.517678 2.168637 2.183148 32 H 4.937801 3.776295 2.146234 2.517955 2.507201 33 H 4.195626 3.629313 2.154925 2.484931 3.080727 34 H 3.640836 2.464628 2.179460 3.087713 2.561252 35 C 2.170099 2.183136 3.212516 3.806298 2.843911 36 H 2.501525 2.522663 4.155585 4.845657 3.697822 37 H 2.520990 3.088652 3.653071 3.994239 3.463933 38 H 3.087679 2.542647 3.015243 3.519504 2.334533 39 C 7.857217 8.521220 6.699154 5.791224 7.325162 40 H 8.465112 9.059308 7.092875 6.150470 7.798262 41 H 8.617867 9.257936 7.446561 6.513268 7.965027 42 H 7.682464 8.559077 6.982912 6.184385 7.657494 31 32 33 34 35 31 C 0.000000 32 H 1.094695 0.000000 33 H 1.092755 1.769105 0.000000 34 H 1.094941 1.769215 1.784255 0.000000 35 C 4.381563 5.113832 5.004292 4.321366 0.000000 36 H 5.166493 5.891759 5.830480 4.912448 1.094755 37 H 4.959218 5.727408 5.427748 5.059345 1.093748 38 H 4.270923 4.798126 5.041595 4.321432 1.092838 39 C 7.591859 7.977198 7.191283 8.511029 7.725742 40 H 7.807166 8.119942 7.299336 8.767276 8.478123 41 H 8.434706 8.771286 8.116647 9.363666 8.271829 42 H 7.870613 8.384375 7.415708 8.708850 7.736976 36 37 38 39 40 36 H 0.000000 37 H 1.778512 0.000000 38 H 1.767067 1.768474 0.000000 39 C 8.722450 7.004661 7.770241 0.000000 40 H 9.504881 7.835044 8.505278 1.099480 0.000000 41 H 9.242311 7.496500 8.248999 1.099606 1.757802 42 H 8.677177 6.945446 7.930584 1.099072 1.757320 41 42 41 H 0.000000 42 H 1.756337 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 0.185400 -0.114714 -0.004695 2 12 0 -3.275861 -0.613686 -0.293316 3 17 0 -1.261208 -0.608303 1.757194 4 17 0 -0.746240 -0.748112 -2.043838 5 6 0 -3.571872 1.494835 -0.395598 6 1 0 -4.515030 1.740304 -0.904929 7 1 0 -3.637737 1.969091 0.595063 8 1 0 -2.799430 2.042033 -0.955543 9 8 0 1.967479 -1.081003 0.148460 10 6 0 2.470074 -1.943177 -0.922085 11 1 0 2.707195 -2.918952 -0.489222 12 1 0 1.629428 -2.065862 -1.608151 13 6 0 3.672554 -1.327908 -1.618105 14 1 0 4.507331 -1.167436 -0.929118 15 1 0 4.018271 -2.000906 -2.409280 16 1 0 3.411300 -0.372726 -2.082039 17 6 0 2.599695 -1.276659 1.447888 18 1 0 3.677430 -1.361763 1.280274 19 1 0 2.418085 -0.350014 1.999635 20 6 0 2.035294 -2.473164 2.193821 21 1 0 2.200543 -3.409223 1.652688 22 1 0 2.536248 -2.558978 3.163456 23 1 0 0.964380 -2.344598 2.368430 24 8 0 0.691409 1.836351 0.156548 25 6 0 1.729166 2.459126 -0.642639 26 1 0 2.539074 1.725600 -0.686196 27 1 0 2.100150 3.335734 -0.100857 28 6 0 -0.200180 2.785669 0.836348 29 1 0 -1.181117 2.311943 0.859752 30 1 0 -0.273491 3.680190 0.212520 31 6 0 0.302582 3.093384 2.234879 32 1 0 -0.371577 3.810255 2.714423 33 1 0 0.313499 2.184086 2.840827 34 1 0 1.305444 3.532747 2.223798 35 6 0 1.236204 2.815166 -2.037010 36 1 0 2.060391 3.236884 -2.621269 37 1 0 0.857619 1.928504 -2.553527 38 1 0 0.434029 3.556796 -2.008794 39 6 0 -4.017246 -2.591202 -0.345992 40 1 0 -4.420904 -2.910812 0.625485 41 1 0 -4.830830 -2.724346 -1.073650 42 1 0 -3.246860 -3.327912 -0.613798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3323481 0.2570969 0.2189805 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 975.3670574626 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= 8733 LenP2D= 23532. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.005571 -0.000734 -0.015267 Ang= 1.86 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.972409489 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8733 LenP2D= 23532. 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 -0.000864718 0.000239707 0.000994105 2 12 0.001049746 -0.001220207 -0.000046787 3 17 0.000100313 0.000475385 -0.000630724 4 17 -0.000022515 0.000853016 -0.000058809 5 6 -0.000994977 -0.000538269 0.000055866 6 1 0.000598483 -0.000119364 0.000059780 7 1 0.000282724 0.000330959 -0.000352771 8 1 -0.000766672 0.000594422 0.000403883 9 8 0.000237830 0.000318847 0.000582191 10 6 0.000339226 -0.000380688 0.000642379 11 1 0.000178702 0.000044907 -0.000134674 12 1 -0.000231521 -0.000054553 0.000186103 13 6 0.000069006 0.000088148 -0.000696754 14 1 -0.000263672 0.000173248 -0.000001140 15 1 0.000224239 -0.000121361 -0.000062910 16 1 0.000139643 0.000220357 0.000173566 17 6 -0.000672579 -0.000152443 0.000010774 18 1 -0.000632626 0.000090031 -0.000322002 19 1 -0.000145056 0.000192827 0.000091857 20 6 0.000085597 -0.000095309 -0.000552615 21 1 0.000188817 0.000077247 -0.000021338 22 1 -0.000124679 0.000035569 -0.000213664 23 1 0.000315583 -0.000539048 0.000022927 24 8 0.000970777 0.001788221 -0.001719561 25 6 -0.001240259 -0.000561735 0.002392787 26 1 -0.000637125 0.000157168 0.000019951 27 1 0.000194504 -0.000511915 -0.000368004 28 6 0.000754642 -0.000481386 -0.001415289 29 1 0.000978022 -0.000453632 -0.000028281 30 1 -0.000230873 -0.000067982 0.000349574 31 6 -0.000224432 -0.000074144 0.000406616 32 1 0.000238494 -0.000070002 0.000199396 33 1 -0.000175189 -0.000132817 -0.000509743 34 1 -0.000122813 -0.000160916 0.000046927 35 6 -0.000183868 -0.000380861 0.000498092 36 1 -0.000310825 -0.000001823 0.000049071 37 1 -0.000088533 -0.000008371 0.000305048 38 1 0.000338868 0.000376894 -0.000423146 39 6 0.000509362 0.000396128 -0.000014017 40 1 0.000185134 -0.000180194 -0.000166956 41 1 0.000143023 -0.000236519 0.000169116 42 1 -0.000189803 0.000090460 0.000079173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392787 RMS 0.000526081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003276707 RMS 0.000684549 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= 8.35D-05 DEPred=-1.19D-04 R=-7.00D-01 Trust test=-7.00D-01 RLast= 1.81D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 Eigenvalues --- 0.00169 0.00376 0.00493 0.00501 0.00545 Eigenvalues --- 0.00567 0.00753 0.00843 0.00862 0.00951 Eigenvalues --- 0.00955 0.01060 0.01231 0.01285 0.01439 Eigenvalues --- 0.01734 0.02139 0.02566 0.03765 0.04261 Eigenvalues --- 0.04353 0.04407 0.04478 0.05061 0.05314 Eigenvalues --- 0.05335 0.05409 0.05506 0.05531 0.05554 Eigenvalues --- 0.05567 0.05745 0.05814 0.05865 0.05878 Eigenvalues --- 0.06228 0.06568 0.07849 0.08602 0.09498 Eigenvalues --- 0.09540 0.09579 0.09642 0.09644 0.09727 Eigenvalues --- 0.09952 0.10907 0.11044 0.11453 0.12524 Eigenvalues --- 0.12677 0.12784 0.12855 0.13144 0.13245 Eigenvalues --- 0.13668 0.13849 0.14130 0.14327 0.15785 Eigenvalues --- 0.15954 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 0.16364 0.17293 Eigenvalues --- 0.20938 0.21831 0.21972 0.22030 0.23001 Eigenvalues --- 0.23656 0.23996 0.24672 0.24992 0.27820 Eigenvalues --- 0.30226 0.30286 0.30466 0.30674 0.30879 Eigenvalues --- 0.31706 0.33368 0.33661 0.33686 0.33715 Eigenvalues --- 0.33785 0.34186 0.34196 0.34231 0.34235 Eigenvalues --- 0.34253 0.34264 0.34270 0.34292 0.34322 Eigenvalues --- 0.34324 0.34355 0.34364 0.34376 0.34394 Eigenvalues --- 0.34399 0.34423 0.34445 0.34565 0.34980 Eigenvalues --- 0.35959 0.36489 0.36856 0.43279 0.46640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.84481314D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39164 0.92618 -0.31782 Iteration 1 RMS(Cart)= 0.07072857 RMS(Int)= 0.00097191 Iteration 2 RMS(Cart)= 0.00150519 RMS(Int)= 0.00003796 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00003795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40779 0.00045 -0.00209 0.00495 0.00285 4.41064 R2 4.40239 -0.00028 0.00334 -0.00768 -0.00434 4.39805 R3 3.84176 0.00033 0.00046 -0.00050 -0.00004 3.84172 R4 3.82113 -0.00173 -0.00054 -0.00183 -0.00237 3.81876 R5 4.02824 0.00097 0.00008 0.00242 0.00250 4.03074 R6 3.99220 0.00019 0.00070 -0.00106 -0.00036 3.99184 R7 2.07803 0.00051 0.00045 -0.00066 -0.00021 2.07781 R8 2.07927 0.00047 0.00039 0.00009 0.00056 2.07983 R9 2.07838 0.00115 0.00101 0.00027 0.00135 2.07973 R10 4.71395 0.00059 0.00502 -0.01211 -0.00710 4.70685 R11 4.62388 0.00052 0.01295 -0.03053 -0.01763 4.60625 R12 2.76573 -0.00006 0.00021 -0.00046 -0.00025 2.76548 R13 2.75569 0.00138 0.00097 -0.00136 -0.00039 2.75530 R14 2.06641 -0.00002 -0.00001 0.00002 0.00001 2.06642 R15 2.06355 -0.00006 0.00004 -0.00015 -0.00011 2.06344 R16 2.87149 -0.00027 -0.00003 -0.00010 -0.00013 2.87136 R17 2.06777 0.00023 0.00001 0.00010 0.00011 2.06788 R18 2.06871 -0.00004 0.00009 -0.00021 -0.00012 2.06860 R19 2.06652 0.00030 0.00017 -0.00019 -0.00002 2.06650 R20 2.06737 0.00056 0.00026 -0.00023 0.00003 2.06740 R21 2.06671 0.00010 -0.00008 0.00024 0.00015 2.06686 R22 2.87001 0.00096 -0.00008 0.00078 0.00070 2.87071 R23 2.06693 -0.00011 0.00010 -0.00028 -0.00017 2.06676 R24 2.06881 0.00025 0.00010 -0.00007 0.00003 2.06884 R25 2.06480 0.00023 0.00013 -0.00013 -0.00001 2.06479 R26 2.74075 0.00239 0.00115 -0.00117 -0.00002 2.74073 R27 2.77620 0.00000 -0.00048 0.00101 0.00053 2.77673 R28 2.06656 0.00035 -0.00012 0.00045 0.00033 2.06689 R29 2.06975 -0.00030 -0.00002 -0.00014 -0.00016 2.06958 R30 2.87465 0.00032 -0.00057 0.00142 0.00084 2.87549 R31 2.05902 0.00219 0.00055 0.00029 0.00084 2.05986 R32 2.06552 0.00013 0.00043 -0.00083 -0.00041 2.06511 R33 2.86800 -0.00013 -0.00026 0.00053 0.00027 2.86826 R34 2.06867 0.00001 0.00010 -0.00021 -0.00011 2.06856 R35 2.06501 0.00039 0.00009 0.00003 0.00012 2.06513 R36 2.06914 0.00005 0.00004 -0.00006 -0.00001 2.06912 R37 2.06879 0.00026 0.00014 -0.00015 -0.00001 2.06878 R38 2.06688 0.00012 -0.00001 0.00010 0.00009 2.06697 R39 2.06517 0.00052 0.00027 -0.00025 0.00001 2.06518 R40 2.07772 0.00027 -0.00001 0.00020 0.00019 2.07791 R41 2.07795 0.00024 0.00020 -0.00026 -0.00006 2.07790 R42 2.07694 0.00009 0.00018 -0.00034 -0.00016 2.07679 A1 1.93437 0.00066 0.00082 -0.00115 -0.00032 1.93405 A2 1.96727 0.00018 0.00039 -0.00016 0.00023 1.96750 A3 1.87460 -0.00104 -0.00038 -0.00040 -0.00077 1.87383 A4 1.86217 0.00086 0.00265 -0.00375 -0.00110 1.86107 A5 2.01774 -0.00112 -0.00340 0.00479 0.00139 2.01914 A6 1.80622 0.00047 -0.00014 0.00082 0.00068 1.80690 A7 2.63826 -0.00171 -0.00044 -0.00093 -0.00138 2.63688 A8 1.94135 -0.00195 -0.00110 -0.00427 -0.00536 1.93599 A9 1.97301 -0.00004 -0.00336 0.00594 0.00251 1.97552 A10 2.00317 0.00295 0.00366 0.00046 0.00411 2.00728 A11 1.84363 0.00019 -0.00099 -0.00263 -0.00358 1.84006 A12 1.82917 0.00000 -0.00016 -0.00420 -0.00437 1.82480 A13 1.86083 -0.00131 0.00189 0.00397 0.00585 1.86668 A14 1.66677 0.00091 0.00668 -0.00509 0.00149 1.66826 A15 1.71296 0.00076 0.00255 0.00426 0.00675 1.71970 A16 2.12459 -0.00001 -0.00093 0.00228 0.00134 2.12594 A17 2.10708 0.00005 0.00074 -0.00140 -0.00067 2.10641 A18 2.00852 0.00001 -0.00067 0.00161 0.00094 2.00946 A19 1.88661 0.00005 -0.00009 -0.00007 -0.00016 1.88645 A20 1.83525 0.00055 0.00063 -0.00059 0.00004 1.83529 A21 1.94795 -0.00085 -0.00028 -0.00018 -0.00046 1.94749 A22 1.89166 -0.00012 -0.00059 0.00133 0.00073 1.89239 A23 1.95092 0.00042 0.00069 -0.00107 -0.00038 1.95054 A24 1.94649 -0.00003 -0.00036 0.00064 0.00028 1.94677 A25 1.95486 0.00041 -0.00009 0.00081 0.00073 1.95558 A26 1.90925 -0.00043 0.00043 -0.00151 -0.00108 1.90818 A27 1.93793 -0.00010 -0.00021 0.00029 0.00008 1.93801 A28 1.88000 0.00006 0.00026 -0.00041 -0.00015 1.87985 A29 1.89789 -0.00009 -0.00009 0.00021 0.00012 1.89801 A30 1.88159 0.00014 -0.00030 0.00059 0.00028 1.88188 A31 1.87655 0.00014 -0.00027 0.00141 0.00113 1.87768 A32 1.83784 -0.00042 -0.00042 0.00016 -0.00026 1.83757 A33 1.96302 0.00059 -0.00027 0.00122 0.00096 1.96398 A34 1.88262 -0.00008 0.00040 -0.00150 -0.00109 1.88153 A35 1.96066 -0.00027 -0.00008 0.00013 0.00005 1.96071 A36 1.93695 0.00001 0.00061 -0.00145 -0.00084 1.93611 A37 1.95529 -0.00006 0.00019 -0.00058 -0.00039 1.95490 A38 1.90362 -0.00015 -0.00089 0.00173 0.00084 1.90446 A39 1.92839 0.00069 0.00050 -0.00017 0.00034 1.92873 A40 1.87756 0.00006 0.00046 -0.00095 -0.00049 1.87707 A41 1.90481 -0.00043 -0.00023 -0.00023 -0.00045 1.90436 A42 1.89249 -0.00013 -0.00005 0.00020 0.00015 1.89264 A43 2.15249 -0.00135 -0.00063 -0.00041 -0.00103 2.15146 A44 2.10427 -0.00117 -0.00423 0.00835 0.00412 2.10839 A45 1.99518 0.00251 0.00340 -0.00558 -0.00217 1.99300 A46 1.83780 0.00012 -0.00129 0.00371 0.00241 1.84022 A47 1.88963 -0.00088 -0.00067 -0.00012 -0.00079 1.88885 A48 1.95381 0.00093 -0.00006 0.00111 0.00104 1.95485 A49 1.88147 -0.00009 -0.00032 -0.00001 -0.00033 1.88114 A50 1.93958 -0.00028 0.00238 -0.00485 -0.00247 1.93711 A51 1.95612 0.00015 -0.00016 0.00040 0.00024 1.95635 A52 1.84977 0.00171 -0.00093 0.00754 0.00661 1.85638 A53 1.88120 -0.00064 -0.00199 0.00093 -0.00107 1.88013 A54 1.93518 -0.00067 0.00217 -0.00453 -0.00236 1.93283 A55 1.88356 -0.00044 -0.00118 0.00157 0.00039 1.88396 A56 1.94614 -0.00040 0.00231 -0.00531 -0.00301 1.94314 A57 1.96299 0.00051 -0.00060 0.00052 -0.00009 1.96290 A58 0.72993 -0.00017 -0.00064 0.00459 0.00399 0.73392 A59 2.80560 -0.00186 -0.00180 -0.00842 -0.01028 2.79533 A60 2.24908 -0.00060 0.00424 -0.00048 0.00423 2.25331 A61 1.90968 -0.00050 -0.00070 0.00085 0.00015 1.90983 A62 1.92365 0.00064 0.00113 -0.00156 -0.00042 1.92323 A63 1.95567 -0.00012 -0.00033 0.00061 0.00029 1.95596 A64 1.88405 -0.00006 -0.00010 0.00007 -0.00003 1.88403 A65 1.88148 0.00029 0.00028 -0.00033 -0.00005 1.88144 A66 1.90748 -0.00025 -0.00030 0.00036 0.00006 1.90754 A67 1.91281 -0.00020 -0.00077 0.00125 0.00047 1.91328 A68 1.93403 0.00047 0.00156 -0.00265 -0.00108 1.93295 A69 1.95308 -0.00059 -0.00167 0.00281 0.00114 1.95422 A70 1.89741 -0.00013 0.00014 -0.00049 -0.00035 1.89706 A71 1.88071 0.00032 0.00046 -0.00073 -0.00027 1.88044 A72 1.88416 0.00014 0.00030 -0.00024 0.00006 1.88422 A73 1.95942 0.00025 -0.00028 0.00111 0.00082 1.96025 A74 1.97088 0.00031 0.00121 -0.00203 -0.00083 1.97006 A75 1.96875 -0.00043 -0.00068 0.00064 -0.00005 1.96870 A76 1.85237 -0.00013 -0.00029 0.00050 0.00021 1.85258 A77 1.85229 0.00005 0.00051 -0.00097 -0.00046 1.85183 A78 1.85065 -0.00007 -0.00048 0.00079 0.00031 1.85095 D1 2.16272 0.00074 0.00958 -0.02006 -0.01048 2.15224 D2 -0.65275 0.00059 0.01284 -0.02951 -0.01666 -0.66942 D3 0.03563 -0.00077 0.00652 -0.01599 -0.00947 0.02616 D4 -2.77984 -0.00092 0.00978 -0.02544 -0.01566 -2.79550 D5 -2.10082 -0.00013 0.00924 -0.02012 -0.01089 -2.11171 D6 1.36689 -0.00028 0.01250 -0.02957 -0.01708 1.34981 D7 2.97703 -0.00004 -0.01336 0.03049 0.01715 2.99418 D8 -0.44581 0.00031 -0.01915 0.04006 0.02089 -0.42492 D9 -1.13669 -0.00079 -0.01497 0.03205 0.01709 -1.11959 D10 1.72365 -0.00044 -0.02076 0.04162 0.02084 1.74449 D11 0.89256 -0.00001 -0.01355 0.03044 0.01690 0.90946 D12 -2.53029 0.00035 -0.01935 0.04001 0.02064 -2.50964 D13 -0.35986 0.00066 -0.02346 0.05404 0.03057 -0.32928 D14 1.71094 -0.00049 -0.02773 0.05171 0.02397 1.73491 D15 -2.43266 0.00005 -0.02499 0.06235 0.03738 -2.39529 D16 -1.45185 -0.00004 -0.00726 0.01698 0.00972 -1.44213 D17 0.64157 0.00020 -0.00698 0.01698 0.01000 0.65157 D18 2.73955 0.00002 -0.00724 0.01699 0.00976 2.74930 D19 1.52339 0.00328 0.01405 0.01789 0.03192 1.55531 D20 -2.63312 0.00096 0.01006 0.01435 0.02437 -2.60876 D21 -0.69363 0.00049 0.01024 0.01016 0.02034 -0.67329 D22 -1.48424 -0.00147 -0.01207 -0.01736 -0.02948 -1.51373 D23 2.66424 -0.00081 -0.01279 -0.00928 -0.02211 2.64213 D24 0.71471 -0.00048 -0.01238 -0.00615 -0.01858 0.69613 D25 0.42571 0.00019 -0.00657 -0.00535 -0.01192 0.41378 D26 1.64308 0.00151 0.01129 0.02764 0.03892 1.68200 D27 -0.42842 -0.00006 0.00689 0.00493 0.01180 -0.41661 D28 3.12170 0.00225 0.01342 0.02046 0.03396 -3.12753 D29 -2.20754 -0.00009 -0.00274 0.00535 0.00261 -2.20493 D30 -0.18979 0.00007 -0.00315 0.00655 0.00340 -0.18638 D31 1.92335 -0.00010 -0.00335 0.00686 0.00351 1.92686 D32 0.62510 0.00006 -0.00557 0.01376 0.00819 0.63329 D33 2.64285 0.00021 -0.00599 0.01496 0.00898 2.65183 D34 -1.52720 0.00005 -0.00619 0.01527 0.00909 -1.51811 D35 -2.68338 0.00018 -0.00424 0.01029 0.00605 -2.67733 D36 -0.67926 -0.00005 -0.00410 0.00928 0.00519 -0.67407 D37 1.43237 0.00003 -0.00377 0.00830 0.00454 1.43691 D38 0.76380 0.00004 -0.00111 0.00126 0.00016 0.76396 D39 2.76792 -0.00018 -0.00097 0.00026 -0.00071 2.76721 D40 -1.40364 -0.00010 -0.00064 -0.00072 -0.00136 -1.40499 D41 1.05791 -0.00013 -0.00747 0.01477 0.00730 1.06521 D42 3.14103 -0.00008 -0.00692 0.01377 0.00686 -3.13530 D43 -1.06759 -0.00023 -0.00715 0.01373 0.00658 -1.06102 D44 -1.05742 0.00011 -0.00764 0.01574 0.00811 -1.04931 D45 1.02570 0.00016 -0.00708 0.01474 0.00766 1.03336 D46 3.10026 0.00001 -0.00732 0.01470 0.00738 3.10764 D47 3.10497 -0.00001 -0.00710 0.01433 0.00723 3.11220 D48 -1.09510 0.00004 -0.00655 0.01334 0.00679 -1.08831 D49 0.97946 -0.00011 -0.00678 0.01329 0.00651 0.98597 D50 1.07977 0.00021 0.00409 -0.00638 -0.00229 1.07748 D51 -3.12677 0.00015 0.00419 -0.00679 -0.00260 -3.12936 D52 -1.04813 0.00031 0.00389 -0.00557 -0.00168 -1.04981 D53 -1.04038 -0.00020 0.00470 -0.00922 -0.00452 -1.04490 D54 1.03626 -0.00026 0.00480 -0.00963 -0.00482 1.03144 D55 3.11490 -0.00010 0.00450 -0.00841 -0.00391 3.11098 D56 3.13358 0.00007 0.00379 -0.00636 -0.00256 3.13102 D57 -1.07296 0.00001 0.00390 -0.00677 -0.00287 -1.07582 D58 1.00568 0.00018 0.00359 -0.00555 -0.00196 1.00372 D59 -0.71221 -0.00027 -0.00530 0.00989 0.00461 -0.70760 D60 -2.72091 0.00017 -0.00399 0.00813 0.00416 -2.71675 D61 1.39742 -0.00002 -0.00327 0.00697 0.00371 1.40114 D62 2.69474 -0.00011 0.00132 -0.00114 0.00017 2.69491 D63 0.68604 0.00033 0.00263 -0.00290 -0.00028 0.68576 D64 -1.47881 0.00014 0.00335 -0.00406 -0.00072 -1.47953 D65 -0.32988 -0.00007 -0.00201 0.01097 0.00895 -0.32093 D66 -2.34297 -0.00010 0.00072 0.00503 0.00575 -2.33722 D67 1.78471 0.00013 0.00143 0.00664 0.00807 1.79278 D68 2.55440 -0.00029 -0.00784 0.02028 0.01244 2.56684 D69 0.54131 -0.00031 -0.00510 0.01434 0.00924 0.55055 D70 -1.61419 -0.00009 -0.00440 0.01595 0.01155 -1.60264 D71 -3.09417 -0.00037 -0.00446 0.00733 0.00286 -3.09130 D72 -1.00017 -0.00036 -0.00380 0.00585 0.00205 -0.99812 D73 1.10378 -0.00026 -0.00347 0.00563 0.00216 1.10594 D74 -1.04461 0.00020 -0.00459 0.00953 0.00494 -1.03967 D75 1.04938 0.00020 -0.00392 0.00805 0.00414 1.05352 D76 -3.12985 0.00031 -0.00359 0.00783 0.00424 -3.12561 D77 1.06185 -0.00001 -0.00343 0.00638 0.00295 1.06480 D78 -3.12734 0.00000 -0.00277 0.00491 0.00214 -3.12520 D79 -1.02338 0.00010 -0.00244 0.00469 0.00225 -1.02114 D80 -2.25279 0.00038 0.01219 0.00240 0.01464 -2.23814 D81 -1.31973 0.00013 0.02473 0.02522 0.04989 -1.26984 D82 -0.24131 0.00028 0.00889 0.00792 0.01687 -0.22444 D83 0.69175 0.00002 0.02144 0.03074 0.05211 0.74386 D84 1.92289 0.00035 0.00883 0.00618 0.01507 1.93795 D85 2.85595 0.00009 0.02137 0.02900 0.05031 2.90626 D86 3.13024 -0.00082 -0.00286 0.00190 -0.00095 3.12929 D87 -1.08377 -0.00083 -0.00272 0.00157 -0.00114 -1.08492 D88 1.04446 -0.00078 -0.00253 0.00136 -0.00117 1.04329 D89 -1.09619 0.00063 -0.00113 0.00500 0.00388 -1.09231 D90 0.97299 0.00062 -0.00099 0.00467 0.00368 0.97667 D91 3.10122 0.00067 -0.00080 0.00446 0.00366 3.10488 D92 1.02248 0.00013 -0.00141 0.00356 0.00215 1.02463 D93 3.09165 0.00013 -0.00128 0.00323 0.00196 3.09361 D94 -1.06330 0.00017 -0.00109 0.00302 0.00193 -1.06137 Item Value Threshold Converged? Maximum Force 0.003277 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.420522 0.001800 NO RMS Displacement 0.070597 0.001200 NO Predicted change in Energy=-2.341480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.207574 -0.125299 0.076633 2 12 0 3.372185 -0.568254 0.209017 3 17 0 1.286680 -0.611506 -1.649177 4 17 0 0.696288 -0.705983 2.141186 5 6 0 3.519442 1.552326 0.385235 6 1 0 4.439313 1.839415 0.914752 7 1 0 3.568998 2.065597 -0.587089 8 1 0 2.710010 2.028855 0.958766 9 8 0 -1.962506 -1.136967 -0.095519 10 6 0 -2.460714 -2.004459 0.972598 11 1 0 -2.664480 -2.989142 0.542921 12 1 0 -1.629512 -2.099382 1.674305 13 6 0 -3.691521 -1.416356 1.641926 14 1 0 -4.520561 -1.290098 0.938939 15 1 0 -4.028414 -2.089635 2.436574 16 1 0 -3.465980 -0.447910 2.096989 17 6 0 -2.573476 -1.350142 -1.402105 18 1 0 -3.651574 -1.456370 -1.249452 19 1 0 -2.403853 -0.421618 -1.954671 20 6 0 -1.974799 -2.536663 -2.137950 21 1 0 -2.125225 -3.474030 -1.594949 22 1 0 -2.463172 -2.637726 -3.112539 23 1 0 -0.905066 -2.385627 -2.301419 24 8 0 -0.755207 1.809196 -0.126966 25 6 0 -1.809767 2.424186 0.656074 26 1 0 -2.602637 1.673251 0.717274 27 1 0 -2.200784 3.278281 0.093010 28 6 0 0.112075 2.767091 -0.826496 29 1 0 1.105513 2.319277 -0.853073 30 1 0 0.167145 3.672556 -0.217123 31 6 0 -0.407967 3.040544 -2.225980 32 1 0 0.245747 3.764874 -2.722199 33 1 0 -0.401909 2.121324 -2.816958 34 1 0 -1.420704 3.456611 -2.214516 35 6 0 -1.330124 2.824660 2.043506 36 1 0 -2.166767 3.236314 2.617131 37 1 0 -0.929423 1.959597 2.579687 38 1 0 -0.548116 3.586901 2.001525 39 6 0 4.246428 -2.491052 0.236332 40 1 0 4.719346 -2.748305 -0.722444 41 1 0 5.029948 -2.593538 1.000963 42 1 0 3.517133 -3.287587 0.439892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.609488 0.000000 3 Cl 2.334012 2.793579 0.000000 4 Cl 2.327347 3.303432 3.837231 0.000000 5 C 4.098818 2.132978 3.715673 4.019144 0.000000 6 H 5.114303 2.726480 4.745507 4.689715 1.099532 7 H 4.416225 2.758567 3.674763 4.835039 1.100598 8 H 3.732403 2.783086 3.974763 3.596183 1.100544 9 O 2.032953 5.373556 3.639667 3.501113 6.124964 10 C 3.067676 6.055448 4.780898 3.608089 6.982692 11 H 3.802027 6.512565 5.105890 4.366008 7.674027 12 H 2.910579 5.432162 4.665135 2.751161 6.442701 13 C 4.031732 7.257303 6.021763 4.472892 7.898755 14 H 4.549966 7.959226 6.393972 5.385360 8.545619 15 H 4.901710 7.876894 6.865017 4.931993 8.627978 16 H 3.847484 7.095028 6.053784 4.170496 7.465063 17 C 3.047031 6.209504 3.937948 4.864279 6.981587 18 H 3.923186 7.228351 5.025926 5.564478 7.946567 19 H 3.006267 6.169737 3.708021 5.144686 6.667611 20 C 3.720502 6.162234 3.818688 5.366293 7.298834 21 H 4.205422 6.474515 4.453996 5.438909 7.813300 22 H 4.644441 7.026154 4.506483 6.427710 8.098311 23 H 3.354207 5.282046 2.894249 5.012213 6.503987 24 O 2.020799 4.774989 3.513720 3.684764 4.312883 25 C 3.066374 6.000598 4.910967 4.275959 5.406844 26 H 3.062929 6.401653 5.093819 4.309430 6.132269 27 H 3.944301 6.772538 5.507092 5.335017 5.982082 28 C 3.046923 4.777565 3.670343 4.605506 3.814984 29 H 2.926516 3.821475 3.042382 4.276125 2.819339 30 H 3.827586 5.332762 4.653743 5.001322 4.011996 31 C 3.919789 5.765603 4.067185 5.859009 4.945481 32 H 4.813772 6.094476 4.624675 6.621485 5.026788 33 H 3.668508 5.534812 3.418100 5.812306 5.094585 34 H 4.421666 6.711545 4.919259 6.386000 5.898309 35 C 3.719001 6.081852 5.682500 4.072018 5.280814 36 H 4.646829 7.138189 6.703238 4.895439 6.336415 37 H 3.336636 5.523941 5.422635 3.152861 4.977337 38 H 4.195427 5.987249 5.858389 4.471789 4.826688 39 C 5.045832 2.112392 3.980948 4.406634 4.110911 40 H 5.638548 2.726736 4.148245 5.343824 4.600233 41 H 5.863294 2.734435 4.996373 4.862466 4.455214 42 H 4.899537 2.732963 4.062086 4.185241 4.840222 6 7 8 9 10 6 H 0.000000 7 H 1.750466 0.000000 8 H 1.740205 1.768863 0.000000 9 O 7.131815 6.410585 5.741633 0.000000 10 C 7.898676 7.440122 6.557759 1.463430 0.000000 11 H 8.597505 8.104539 7.364669 2.081087 1.093500 12 H 7.274729 7.034590 6.032063 2.041913 1.091926 13 C 8.788588 8.355097 7.301766 2.467036 1.519457 14 H 9.490720 8.889905 7.955941 2.763548 2.180462 15 H 9.458106 9.172195 8.034440 3.403975 2.146663 16 H 8.314036 7.938067 6.750760 2.746330 2.167409 17 C 8.044893 7.075416 6.701235 1.458044 2.465777 18 H 9.000468 8.060995 7.582399 2.070393 2.579933 19 H 7.757240 6.612978 6.375306 2.040332 3.328291 20 C 8.343254 7.370187 7.237474 2.476049 3.192939 21 H 8.810474 8.007960 7.757751 2.781480 2.977329 22 H 9.160140 8.055199 8.069344 3.406663 4.133930 23 H 7.533732 6.539845 6.571547 2.746511 3.644793 24 O 5.298031 4.356169 3.637966 3.184092 4.319926 25 C 6.281709 5.532192 4.547119 3.642806 4.487407 26 H 7.046677 6.320157 5.330009 2.994616 3.689293 27 H 6.843718 5.934941 5.140671 4.425690 5.361770 28 C 4.755788 3.535496 3.237503 4.481058 5.711714 29 H 3.803905 2.490755 2.437522 4.683188 5.894552 30 H 4.784659 3.780450 3.248174 5.261342 6.367856 31 C 5.899410 4.410526 4.570329 4.940349 6.316385 32 H 5.875440 4.300028 4.757716 5.983634 7.366251 33 H 6.119033 4.554507 4.893739 4.523069 5.968375 34 H 6.837210 5.429601 5.401019 5.087697 6.408011 35 C 5.960805 5.612273 4.258245 4.546408 5.073999 36 H 6.963455 6.673576 5.290661 5.150319 5.500600 37 H 5.622257 5.502317 3.984677 4.220509 4.543273 38 H 5.395297 5.095677 3.759021 5.358453 5.998336 39 C 4.387529 4.679742 4.828255 6.363531 6.764954 40 H 4.879140 4.951289 5.448408 6.901927 7.414832 41 H 4.472958 5.134571 5.172079 7.226222 7.513843 42 H 5.230875 5.451051 5.402335 5.910861 6.137170 11 12 13 14 15 11 H 0.000000 12 H 1.772812 0.000000 13 C 2.176299 2.172431 0.000000 14 H 2.547276 3.090933 1.094275 0.000000 15 H 2.501070 2.517117 1.094654 1.767591 0.000000 16 H 3.084703 2.505722 1.093545 1.778342 1.768308 17 C 2.545138 3.304047 3.243537 3.045527 4.171229 18 H 2.556628 3.612556 2.891931 2.360475 3.758966 19 H 3.591389 4.072342 3.947544 3.688861 4.970364 20 C 2.804900 3.852756 4.299963 4.183548 5.034226 21 H 2.257522 3.580980 4.143026 4.114339 4.668175 22 H 3.677826 4.888628 5.060190 4.739560 5.791635 23 H 3.398535 4.051313 4.924813 4.977139 5.682560 24 O 5.207506 4.391580 4.706921 4.991960 5.699694 25 C 5.481556 4.640254 4.388926 4.606987 5.335462 26 H 4.666061 4.011938 3.403869 3.536807 4.375859 27 H 6.300636 5.634368 5.163434 5.192980 6.135719 28 C 6.535960 5.741924 6.169415 6.406158 7.167919 29 H 6.658900 5.778628 6.572024 6.920375 7.524459 30 H 7.278323 6.334094 6.651496 6.923800 7.605766 31 C 7.008264 6.566829 6.753250 6.759038 7.820855 32 H 8.046562 7.565404 7.835356 7.853303 8.897003 33 H 6.521110 6.284331 6.574068 6.535125 7.647438 34 H 7.120265 6.784954 6.616235 6.487268 7.693740 35 C 6.150817 4.946932 4.870696 5.322611 5.620103 36 H 6.580757 5.444927 4.992318 5.370762 5.644827 37 H 5.625731 4.217245 4.461574 5.113594 5.101030 38 H 7.060514 5.797440 5.919703 6.379226 6.672691 39 C 6.935613 6.061999 8.132754 8.876713 8.571768 40 H 7.495334 6.817148 8.837817 9.500655 9.323977 41 H 7.718194 6.711630 8.823866 9.639243 9.185250 42 H 6.189671 5.424349 7.543944 8.297201 7.896652 16 17 18 19 20 16 H 0.000000 17 C 3.722129 0.000000 18 H 3.500015 1.094021 0.000000 19 H 4.188646 1.093736 1.767725 0.000000 20 C 4.951890 1.519115 2.183582 2.165892 0.000000 21 H 4.958371 2.179224 2.553441 3.086139 1.093680 22 H 5.739347 2.143741 2.505792 2.501062 1.094781 23 H 5.446010 2.159765 3.084389 2.494780 1.092641 24 O 4.169987 3.861800 4.506977 3.321908 4.941452 25 C 3.614998 4.366338 4.699149 3.907369 5.695948 26 H 2.673630 3.692360 3.842240 3.401071 5.125413 27 H 4.416010 4.878173 5.130684 4.233614 6.232320 28 C 5.628985 4.949254 5.672880 4.215511 5.848483 29 H 6.103993 5.225039 6.086255 4.587120 5.892315 30 H 5.960952 5.843174 6.477206 5.137253 6.843384 31 C 6.341042 4.964506 5.629993 4.005463 5.793785 32 H 7.399259 5.987826 6.679781 5.013601 6.706827 33 H 6.335327 4.332273 5.081072 3.349309 4.963051 34 H 6.165835 5.009369 5.481379 4.009335 6.019320 35 C 3.908254 5.554019 5.878768 5.260859 6.829638 36 H 3.941067 6.111894 6.259106 5.859868 7.481638 37 H 3.530327 5.432490 5.808721 5.329590 6.600398 38 H 4.980235 6.329390 6.755360 5.929880 7.527862 39 C 8.192540 7.106140 8.102873 7.301321 6.659051 40 H 8.957711 7.456678 8.486409 7.594196 6.845439 41 H 8.830956 8.070490 9.040262 8.289415 7.676099 42 H 7.718394 6.651478 7.589308 7.000413 6.113140 21 22 23 24 25 21 H 0.000000 22 H 1.765415 0.000000 23 H 1.781154 1.774589 0.000000 24 O 5.651938 5.621913 4.727287 0.000000 25 C 6.321043 6.344474 5.718352 1.450331 0.000000 26 H 5.662932 5.768140 5.335611 2.035736 1.093752 27 H 6.960504 6.733761 6.284268 2.072750 1.095177 28 C 6.674401 6.408583 5.455316 1.469382 2.451341 29 H 6.674613 6.512494 5.317542 2.061478 3.284415 30 H 7.630666 7.424397 6.495807 2.081099 2.495813 31 C 6.766598 6.103491 5.449415 2.458180 3.263614 32 H 7.700255 6.963038 6.271371 3.400267 4.175561 33 H 5.980896 5.194683 4.564160 2.730988 3.759753 34 H 6.993855 6.247730 5.865593 2.741300 3.075315 35 C 7.317379 7.596464 6.797510 2.464274 1.521645 36 H 7.922883 8.211049 7.575635 3.399888 2.152381 37 H 6.955705 7.475908 6.535041 2.716421 2.165903 38 H 8.079520 8.280524 7.369792 2.780934 2.180345 39 C 6.702074 7.500346 5.743621 6.606094 7.811097 40 H 6.938018 7.570558 5.853093 7.148157 8.443002 41 H 7.662279 8.548082 6.795097 7.356923 8.489888 42 H 6.000962 6.986139 5.280546 6.674685 7.813255 26 27 28 29 30 26 H 0.000000 27 H 1.768421 0.000000 28 C 3.308984 2.540890 0.000000 29 H 4.078445 3.570205 1.090029 0.000000 30 H 3.541470 2.420480 1.092811 1.765314 0.000000 31 C 3.917756 2.940821 1.517819 2.166962 2.183048 32 H 4.931344 3.761341 2.146422 2.514474 2.508008 33 H 4.187454 3.611428 2.154793 2.483617 3.080468 34 H 3.629426 2.442336 2.179782 3.086880 2.560757 35 C 2.168853 2.183633 3.212502 3.818103 2.840984 36 H 2.498520 2.524698 4.155943 4.857066 3.697357 37 H 2.519964 3.088502 3.652239 4.006765 3.458155 38 H 3.087460 2.543420 3.017556 3.534132 2.332667 39 C 8.030094 8.652877 6.772780 5.847342 7.405149 40 H 8.673775 9.212649 7.187306 6.225531 7.887036 41 H 8.748847 9.358745 7.500762 6.555485 8.024620 42 H 7.882794 8.713525 7.060969 6.238957 7.752269 31 32 33 34 35 31 C 0.000000 32 H 1.094637 0.000000 33 H 1.092820 1.769094 0.000000 34 H 1.094933 1.769131 1.784340 0.000000 35 C 4.373270 5.106791 4.998037 4.305615 0.000000 36 H 5.156300 5.882860 5.821275 4.893869 1.094749 37 H 4.953261 5.722765 5.424777 5.046463 1.093794 38 H 4.264967 4.793272 5.038558 4.307365 1.092845 39 C 7.637076 7.993433 7.225208 8.573082 7.913318 40 H 7.877863 8.150681 7.370721 8.855929 8.677817 41 H 8.469177 8.785210 8.143188 9.410341 8.419874 42 H 7.909395 8.392734 7.431170 8.769967 7.964110 36 37 38 39 40 36 H 0.000000 37 H 1.778323 0.000000 38 H 1.766893 1.768554 0.000000 39 C 8.921883 7.217272 7.940092 0.000000 40 H 9.715296 8.060831 8.677615 1.099583 0.000000 41 H 9.401696 7.664040 8.385329 1.099576 1.757999 42 H 8.922353 7.203021 8.137784 1.098988 1.757033 41 42 41 H 0.000000 42 H 1.756448 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 0.202228 -0.117500 -0.043218 2 12 0 -3.376056 -0.532775 -0.270881 3 17 0 -1.338628 -0.611787 1.638761 4 17 0 -0.653128 -0.668732 -2.136314 5 6 0 -3.503889 1.590641 -0.426954 6 1 0 -4.408015 1.890278 -0.976267 7 1 0 -3.574440 2.093496 0.549506 8 1 0 -2.676863 2.067540 -0.974488 9 8 0 1.945082 -1.143814 0.161814 10 6 0 2.464064 -2.003083 -0.903053 11 1 0 2.649955 -2.993912 -0.479446 12 1 0 1.650249 -2.084173 -1.626539 13 6 0 3.715529 -1.416644 -1.534460 14 1 0 4.527370 -1.304220 -0.809399 15 1 0 4.067693 -2.083556 -2.327856 16 1 0 3.508399 -0.441609 -1.984176 17 6 0 2.521257 -1.375862 1.480931 18 1 0 3.602101 -1.488280 1.354357 19 1 0 2.344230 -0.452279 2.039423 20 6 0 1.895811 -2.566023 2.188071 21 1 0 2.053343 -3.498414 1.638557 22 1 0 2.358627 -2.681408 3.173481 23 1 0 0.823370 -2.408982 2.326170 24 8 0 0.758120 1.810573 0.195832 25 6 0 1.836468 2.426441 -0.553391 26 1 0 2.625333 1.670448 -0.602980 27 1 0 2.219099 3.271385 0.028911 28 6 0 -0.119839 2.767005 0.883952 29 1 0 -1.116756 2.326201 0.880417 30 1 0 -0.153093 3.679520 0.283580 31 6 0 0.366509 3.021181 2.299096 32 1 0 -0.294451 3.744751 2.786752 33 1 0 0.339025 2.095563 2.879382 34 1 0 1.382112 3.429932 2.317868 35 6 0 1.394939 2.845703 -1.947907 36 1 0 2.248712 3.257535 -2.495575 37 1 0 1.001869 1.989565 -2.503703 38 1 0 0.617498 3.613133 -1.917128 39 6 0 -4.262826 -2.448710 -0.341827 40 1 0 -4.761668 -2.713065 0.601761 41 1 0 -5.027435 -2.537016 -1.127093 42 1 0 -3.534231 -3.248261 -0.535838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3337971 0.2520004 0.2149687 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 973.4276692963 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= 8725 LenP2D= 23512. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.008841 0.009866 0.016857 Ang= -2.46 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.972565863 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= 8725 LenP2D= 23512. 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 0.000507077 -0.000086856 0.002842519 2 12 0.000114288 0.000789725 -0.000844657 3 17 -0.000132061 -0.000346493 -0.002136794 4 17 -0.000643411 0.000233843 -0.000044625 5 6 0.000273035 -0.000691213 0.001022332 6 1 0.000838585 0.000190592 0.000198208 7 1 -0.000272906 0.000228260 -0.000279117 8 1 -0.000628354 0.000060532 -0.000308887 9 8 0.000299355 0.000385818 0.000080081 10 6 0.000125461 -0.000392999 0.000590315 11 1 0.000189820 -0.000008287 -0.000147994 12 1 -0.000080010 0.000079476 0.000147704 13 6 0.000078739 0.000003783 -0.000662364 14 1 -0.000247248 0.000206794 0.000019486 15 1 0.000155112 -0.000112090 -0.000009378 16 1 0.000186674 0.000163208 0.000189951 17 6 -0.000648872 -0.000069472 -0.000079726 18 1 -0.000579614 -0.000006954 -0.000273411 19 1 -0.000150455 0.000264766 0.000138371 20 6 0.000068668 -0.000044235 -0.000371833 21 1 0.000186186 0.000015745 0.000024144 22 1 -0.000125772 0.000113846 -0.000205414 23 1 0.000286526 -0.000591625 -0.000022698 24 8 0.001518492 0.002106866 -0.002001728 25 6 -0.001453261 -0.000293065 0.002904002 26 1 -0.000408360 0.000029662 -0.000291591 27 1 0.000133333 -0.000488118 -0.000338408 28 6 0.000409843 -0.000346229 -0.001738946 29 1 0.000366031 -0.000859350 0.000592619 30 1 -0.000125584 0.000060055 0.000376794 31 6 -0.000181792 0.000066894 0.000358571 32 1 0.000240521 -0.000048496 0.000132624 33 1 -0.000198203 -0.000129641 -0.000504311 34 1 -0.000093002 -0.000204056 -0.000017562 35 6 0.000018394 -0.000535894 0.000446915 36 1 -0.000370077 0.000010555 -0.000055537 37 1 -0.000046804 -0.000010595 0.000241218 38 1 0.000346357 0.000363816 -0.000518616 39 6 0.000082269 0.000224859 0.000714219 40 1 -0.000011186 -0.000009331 -0.000197330 41 1 0.000057612 -0.000137267 0.000035887 42 1 -0.000085402 -0.000186829 -0.000005033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904002 RMS 0.000631897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002196075 RMS 0.000516052 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 DE= -1.56D-04 DEPred=-2.34D-04 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.1213D-01 4.6600D-01 Trust test= 6.68D-01 RLast= 1.55D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 0 Eigenvalues --- 0.00129 0.00419 0.00493 0.00501 0.00544 Eigenvalues --- 0.00558 0.00784 0.00846 0.00865 0.00951 Eigenvalues --- 0.00968 0.01222 0.01276 0.01299 0.01425 Eigenvalues --- 0.02026 0.02352 0.02714 0.03789 0.04252 Eigenvalues --- 0.04357 0.04403 0.04509 0.05063 0.05317 Eigenvalues --- 0.05337 0.05406 0.05501 0.05531 0.05553 Eigenvalues --- 0.05566 0.05747 0.05823 0.05863 0.05878 Eigenvalues --- 0.06264 0.07177 0.07891 0.08654 0.09497 Eigenvalues --- 0.09550 0.09585 0.09597 0.09645 0.09650 Eigenvalues --- 0.09951 0.11034 0.11452 0.12378 0.12594 Eigenvalues --- 0.12658 0.12801 0.12987 0.13228 0.13385 Eigenvalues --- 0.13789 0.13983 0.14129 0.15153 0.15947 Eigenvalues --- 0.15951 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16138 0.16923 0.20007 Eigenvalues --- 0.21108 0.21585 0.21969 0.22011 0.22762 Eigenvalues --- 0.23764 0.24040 0.24970 0.26873 0.27579 Eigenvalues --- 0.30178 0.30315 0.30469 0.30717 0.31386 Eigenvalues --- 0.31543 0.33650 0.33678 0.33684 0.33765 Eigenvalues --- 0.34121 0.34186 0.34197 0.34233 0.34235 Eigenvalues --- 0.34257 0.34268 0.34273 0.34296 0.34322 Eigenvalues --- 0.34350 0.34363 0.34372 0.34386 0.34399 Eigenvalues --- 0.34417 0.34445 0.34492 0.34591 0.35003 Eigenvalues --- 0.35960 0.36493 0.36837 0.40183 0.49687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.00813264D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56136 0.10669 0.56225 -0.23030 Iteration 1 RMS(Cart)= 0.03076934 RMS(Int)= 0.00038016 Iteration 2 RMS(Cart)= 0.00047187 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41064 0.00157 -0.00239 0.00809 0.00571 4.41635 R2 4.39805 -0.00035 0.00347 -0.00698 -0.00351 4.39454 R3 3.84172 0.00027 0.00016 0.00033 0.00049 3.84221 R4 3.81876 0.00005 0.00075 -0.00091 -0.00016 3.81859 R5 4.03074 -0.00066 -0.00100 -0.00006 -0.00105 4.02969 R6 3.99184 0.00012 0.00047 -0.00059 -0.00013 3.99172 R7 2.07781 0.00085 0.00024 0.00040 0.00065 2.07846 R8 2.07983 0.00081 -0.00007 0.00033 0.00026 2.08009 R9 2.07973 0.00026 -0.00008 0.00029 0.00022 2.07994 R10 4.70685 0.00030 0.00553 -0.00886 -0.00333 4.70351 R11 4.60625 -0.00009 0.01385 -0.02680 -0.01295 4.59330 R12 2.76548 -0.00002 0.00022 -0.00039 -0.00016 2.76532 R13 2.75530 0.00117 0.00047 -0.00002 0.00045 2.75575 R14 2.06642 0.00003 0.00000 0.00006 0.00005 2.06647 R15 2.06344 0.00002 0.00006 -0.00010 -0.00004 2.06340 R16 2.87136 -0.00024 0.00009 -0.00035 -0.00026 2.87110 R17 2.06788 0.00020 -0.00007 0.00028 0.00021 2.06809 R18 2.06860 0.00001 0.00010 -0.00014 -0.00004 2.06855 R19 2.06650 0.00026 0.00006 0.00012 0.00018 2.06668 R20 2.06740 0.00053 0.00005 0.00036 0.00041 2.06781 R21 2.06686 0.00013 -0.00011 0.00033 0.00021 2.06707 R22 2.87071 0.00084 -0.00047 0.00156 0.00110 2.87181 R23 2.06676 -0.00003 0.00014 -0.00024 -0.00010 2.06666 R24 2.06884 0.00023 0.00000 0.00018 0.00019 2.06902 R25 2.06479 0.00020 0.00004 0.00011 0.00016 2.06495 R26 2.74073 0.00220 0.00033 0.00113 0.00146 2.74219 R27 2.77673 0.00002 -0.00050 0.00048 -0.00001 2.77671 R28 2.06689 0.00026 -0.00024 0.00061 0.00037 2.06726 R29 2.06958 -0.00025 0.00009 -0.00037 -0.00028 2.06930 R30 2.87549 0.00004 -0.00068 0.00112 0.00043 2.87592 R31 2.05986 0.00080 -0.00015 0.00053 0.00037 2.06023 R32 2.06511 0.00025 0.00036 -0.00038 -0.00002 2.06510 R33 2.86826 0.00005 -0.00019 0.00053 0.00034 2.86860 R34 2.06856 0.00005 0.00010 -0.00010 -0.00001 2.06856 R35 2.06513 0.00038 -0.00005 0.00042 0.00037 2.06550 R36 2.06912 0.00001 0.00002 -0.00004 -0.00002 2.06911 R37 2.06878 0.00026 0.00004 0.00015 0.00019 2.06896 R38 2.06697 0.00011 -0.00006 0.00019 0.00013 2.06710 R39 2.06518 0.00052 0.00007 0.00035 0.00042 2.06560 R40 2.07791 0.00017 -0.00010 0.00033 0.00023 2.07814 R41 2.07790 0.00008 0.00011 -0.00013 -0.00002 2.07788 R42 2.07679 0.00019 0.00014 -0.00010 0.00004 2.07683 A1 1.93405 0.00141 0.00053 0.00326 0.00379 1.93783 A2 1.96750 -0.00111 -0.00003 -0.00298 -0.00301 1.96448 A3 1.87383 -0.00017 0.00033 -0.00081 -0.00049 1.87334 A4 1.86107 0.00005 0.00175 -0.00238 -0.00062 1.86044 A5 2.01914 0.00051 -0.00240 0.00429 0.00189 2.02103 A6 1.80690 -0.00091 -0.00025 -0.00191 -0.00216 1.80473 A7 2.63688 -0.00026 0.00037 -0.00104 -0.00067 2.63621 A8 1.93599 -0.00017 0.00179 -0.00114 0.00065 1.93663 A9 1.97552 0.00016 -0.00298 0.00260 -0.00038 1.97514 A10 2.00728 0.00004 0.00025 -0.00098 -0.00072 2.00656 A11 1.84006 0.00010 0.00107 -0.00028 0.00078 1.84084 A12 1.82480 0.00027 0.00163 -0.00093 0.00071 1.82551 A13 1.86668 -0.00040 -0.00143 0.00056 -0.00086 1.86582 A14 1.66826 0.00008 0.00272 -0.00669 -0.00396 1.66430 A15 1.71970 0.00043 -0.00152 0.00243 0.00092 1.72062 A16 2.12594 -0.00029 -0.00101 0.00172 0.00070 2.12664 A17 2.10641 0.00035 0.00055 -0.00033 0.00022 2.10663 A18 2.00946 -0.00003 -0.00075 0.00153 0.00079 2.01025 A19 1.88645 -0.00003 0.00010 -0.00049 -0.00039 1.88606 A20 1.83529 0.00036 0.00011 0.00010 0.00021 1.83550 A21 1.94749 -0.00059 0.00025 -0.00115 -0.00089 1.94659 A22 1.89239 -0.00007 -0.00063 0.00132 0.00070 1.89309 A23 1.95054 0.00040 0.00043 0.00008 0.00051 1.95105 A24 1.94677 -0.00006 -0.00030 0.00017 -0.00013 1.94664 A25 1.95558 0.00044 -0.00047 0.00186 0.00139 1.95697 A26 1.90818 -0.00032 0.00079 -0.00197 -0.00118 1.90700 A27 1.93801 -0.00020 -0.00011 -0.00034 -0.00045 1.93756 A28 1.87985 0.00002 0.00016 -0.00007 0.00008 1.87993 A29 1.89801 -0.00007 -0.00010 0.00023 0.00013 1.89814 A30 1.88188 0.00012 -0.00026 0.00026 -0.00001 1.88187 A31 1.87768 0.00014 -0.00075 0.00226 0.00151 1.87919 A32 1.83757 -0.00044 0.00004 -0.00109 -0.00105 1.83652 A33 1.96398 0.00053 -0.00071 0.00200 0.00129 1.96526 A34 1.88153 -0.00006 0.00078 -0.00206 -0.00128 1.88024 A35 1.96071 -0.00033 -0.00002 -0.00033 -0.00035 1.96036 A36 1.93611 0.00013 0.00069 -0.00091 -0.00022 1.93589 A37 1.95490 -0.00006 0.00030 -0.00074 -0.00044 1.95446 A38 1.90446 -0.00026 -0.00078 0.00084 0.00005 1.90452 A39 1.92873 0.00080 -0.00008 0.00169 0.00161 1.93033 A40 1.87707 0.00011 0.00044 -0.00063 -0.00019 1.87688 A41 1.90436 -0.00047 0.00020 -0.00139 -0.00119 1.90317 A42 1.89264 -0.00015 -0.00008 0.00021 0.00013 1.89277 A43 2.15146 -0.00191 0.00028 -0.00295 -0.00266 2.14880 A44 2.10839 -0.00003 -0.00360 0.00552 0.00193 2.11032 A45 1.99300 0.00200 0.00203 -0.00080 0.00125 1.99425 A46 1.84022 -0.00009 -0.00185 0.00337 0.00152 1.84174 A47 1.88885 -0.00064 0.00032 -0.00227 -0.00196 1.88689 A48 1.95485 0.00056 -0.00066 0.00189 0.00122 1.95607 A49 1.88114 -0.00016 0.00012 -0.00107 -0.00095 1.88019 A50 1.93711 0.00008 0.00217 -0.00260 -0.00043 1.93668 A51 1.95635 0.00019 -0.00019 0.00072 0.00054 1.95689 A52 1.85638 0.00019 -0.00343 0.00266 -0.00077 1.85562 A53 1.88013 -0.00008 -0.00056 -0.00130 -0.00185 1.87827 A54 1.93283 -0.00044 0.00231 -0.00203 0.00028 1.93310 A55 1.88396 -0.00092 -0.00091 -0.00063 -0.00154 1.88242 A56 1.94314 0.00100 0.00252 -0.00001 0.00250 1.94564 A57 1.96290 0.00020 -0.00027 0.00137 0.00110 1.96400 A58 0.73392 0.00006 -0.00198 0.00311 0.00113 0.73505 A59 2.79533 -0.00124 0.00310 -0.00885 -0.00574 2.78959 A60 2.25331 -0.00079 0.00045 -0.00301 -0.00256 2.25075 A61 1.90983 -0.00043 -0.00026 -0.00027 -0.00052 1.90931 A62 1.92323 0.00061 0.00057 0.00012 0.00069 1.92392 A63 1.95596 -0.00003 -0.00022 0.00048 0.00026 1.95622 A64 1.88403 -0.00010 -0.00004 -0.00022 -0.00026 1.88376 A65 1.88144 0.00024 0.00009 0.00023 0.00032 1.88175 A66 1.90754 -0.00031 -0.00014 -0.00037 -0.00051 1.90704 A67 1.91328 -0.00034 -0.00054 0.00004 -0.00050 1.91278 A68 1.93295 0.00046 0.00109 -0.00088 0.00021 1.93316 A69 1.95422 -0.00071 -0.00114 0.00057 -0.00057 1.95365 A70 1.89706 -0.00002 0.00022 -0.00030 -0.00007 1.89699 A71 1.88044 0.00042 0.00030 0.00001 0.00031 1.88075 A72 1.88422 0.00020 0.00009 0.00056 0.00066 1.88488 A73 1.96025 -0.00016 -0.00050 0.00053 0.00003 1.96027 A74 1.97006 0.00023 0.00092 -0.00114 -0.00022 1.96984 A75 1.96870 0.00005 -0.00030 0.00055 0.00024 1.96895 A76 1.85258 0.00002 -0.00026 0.00045 0.00019 1.85277 A77 1.85183 -0.00006 0.00047 -0.00098 -0.00051 1.85132 A78 1.85095 -0.00008 -0.00035 0.00060 0.00025 1.85121 D1 2.15224 0.00067 0.00881 -0.01598 -0.00717 2.14507 D2 -0.66942 0.00054 0.01341 -0.02724 -0.01383 -0.68325 D3 0.02616 -0.00044 0.00699 -0.01661 -0.00962 0.01654 D4 -2.79550 -0.00057 0.01159 -0.02787 -0.01628 -2.81177 D5 -2.11171 -0.00058 0.00904 -0.01944 -0.01040 -2.12211 D6 1.34981 -0.00071 0.01364 -0.03069 -0.01705 1.33276 D7 2.99418 -0.00202 -0.01432 0.01395 -0.00035 2.99383 D8 -0.42492 -0.00150 -0.01961 0.02181 0.00218 -0.42275 D9 -1.11959 0.00006 -0.01506 0.02064 0.00560 -1.11400 D10 1.74449 0.00058 -0.02036 0.02849 0.00812 1.75261 D11 0.90946 -0.00022 -0.01430 0.01866 0.00437 0.91383 D12 -2.50964 0.00030 -0.01960 0.02651 0.00690 -2.50274 D13 -0.32928 0.00033 -0.02444 0.05626 0.03182 -0.29746 D14 1.73491 0.00046 -0.02382 0.05683 0.03301 1.76791 D15 -2.39529 0.00008 -0.02806 0.05898 0.03092 -2.36436 D16 -1.44213 -0.00008 -0.00767 0.01291 0.00524 -1.43689 D17 0.65157 -0.00002 -0.00770 0.01306 0.00535 0.65692 D18 2.74930 0.00008 -0.00770 0.01341 0.00571 2.75501 D19 1.55531 0.00021 -0.00616 0.00258 -0.00358 1.55173 D20 -2.60876 0.00017 -0.00498 0.00250 -0.00249 -2.61124 D21 -0.67329 0.00035 -0.00328 0.00156 -0.00171 -0.67500 D22 -1.51373 -0.00017 0.00637 -0.00067 0.00571 -1.50802 D23 2.64213 -0.00017 0.00281 0.00201 0.00483 2.64696 D24 0.69613 -0.00025 0.00148 0.00251 0.00400 0.70013 D25 0.41378 -0.00011 0.00162 0.00017 0.00179 0.41558 D26 1.68200 -0.00019 -0.00958 0.01746 0.00787 1.68988 D27 -0.41661 -0.00004 -0.00142 -0.00063 -0.00204 -0.41866 D28 -3.12753 0.00124 -0.00683 0.01200 0.00518 -3.12234 D29 -2.20493 -0.00008 -0.00223 0.00275 0.00052 -2.20441 D30 -0.18638 0.00000 -0.00285 0.00409 0.00124 -0.18514 D31 1.92686 -0.00017 -0.00301 0.00373 0.00072 1.92758 D32 0.63329 0.00011 -0.00636 0.01310 0.00674 0.64002 D33 2.65183 0.00019 -0.00698 0.01444 0.00746 2.65930 D34 -1.51811 0.00001 -0.00713 0.01408 0.00694 -1.51117 D35 -2.67733 0.00011 -0.00498 0.01007 0.00509 -2.67223 D36 -0.67407 -0.00010 -0.00441 0.00821 0.00380 -0.67027 D37 1.43691 0.00008 -0.00395 0.00753 0.00359 1.44049 D38 0.76396 0.00004 -0.00060 -0.00053 -0.00114 0.76282 D39 2.76721 -0.00017 -0.00003 -0.00240 -0.00243 2.76479 D40 -1.40499 0.00001 0.00043 -0.00307 -0.00264 -1.40764 D41 1.06521 -0.00011 -0.00636 0.00844 0.00207 1.06728 D42 -3.13530 -0.00002 -0.00594 0.00821 0.00227 -3.13302 D43 -1.06102 -0.00020 -0.00583 0.00708 0.00125 -1.05977 D44 -1.04931 0.00006 -0.00698 0.00982 0.00284 -1.04647 D45 1.03336 0.00015 -0.00655 0.00960 0.00305 1.03641 D46 3.10764 -0.00002 -0.00644 0.00846 0.00202 3.10966 D47 3.11220 -0.00009 -0.00626 0.00793 0.00167 3.11387 D48 -1.08831 0.00000 -0.00583 0.00771 0.00187 -1.08643 D49 0.98597 -0.00018 -0.00572 0.00657 0.00085 0.98682 D50 1.07748 0.00019 0.00258 -0.00112 0.00145 1.07894 D51 -3.12936 0.00012 0.00280 -0.00182 0.00098 -3.12838 D52 -1.04981 0.00026 0.00216 -0.00002 0.00214 -1.04767 D53 -1.04490 -0.00014 0.00409 -0.00531 -0.00122 -1.04612 D54 1.03144 -0.00021 0.00432 -0.00601 -0.00170 1.02974 D55 3.11098 -0.00007 0.00368 -0.00421 -0.00053 3.11045 D56 3.13102 0.00007 0.00262 -0.00180 0.00082 3.13183 D57 -1.07582 0.00000 0.00284 -0.00250 0.00034 -1.07548 D58 1.00372 0.00014 0.00221 -0.00071 0.00150 1.00523 D59 -0.70760 -0.00013 -0.00484 0.00776 0.00294 -0.70466 D60 -2.71675 0.00039 -0.00421 0.00837 0.00418 -2.71257 D61 1.40114 0.00023 -0.00376 0.00781 0.00407 1.40520 D62 2.69491 -0.00037 0.00101 -0.00057 0.00042 2.69533 D63 0.68576 0.00015 0.00164 0.00004 0.00166 0.68742 D64 -1.47953 -0.00001 0.00209 -0.00053 0.00154 -1.47799 D65 -0.32093 -0.00159 -0.00573 -0.01650 -0.02223 -0.34316 D66 -2.33722 -0.00059 -0.00274 -0.01647 -0.01921 -2.35643 D67 1.79278 -0.00051 -0.00349 -0.01603 -0.01952 1.77326 D68 2.56684 -0.00168 -0.01076 -0.00976 -0.02053 2.54631 D69 0.55055 -0.00068 -0.00778 -0.00972 -0.01750 0.53305 D70 -1.60264 -0.00060 -0.00853 -0.00929 -0.01781 -1.62045 D71 -3.09130 -0.00028 -0.00303 0.00281 -0.00022 -3.09153 D72 -0.99812 -0.00023 -0.00241 0.00191 -0.00051 -0.99863 D73 1.10594 -0.00014 -0.00231 0.00240 0.00009 1.10603 D74 -1.03967 0.00002 -0.00437 0.00655 0.00218 -1.03748 D75 1.05352 0.00007 -0.00376 0.00566 0.00190 1.05542 D76 -3.12561 0.00017 -0.00366 0.00615 0.00250 -3.12311 D77 1.06480 0.00001 -0.00282 0.00386 0.00104 1.06584 D78 -3.12520 0.00006 -0.00221 0.00297 0.00076 -3.12444 D79 -1.02114 0.00016 -0.00211 0.00346 0.00136 -1.01978 D80 -2.23814 0.00040 0.00172 0.01939 0.02111 -2.21703 D81 -1.26984 -0.00047 -0.00605 0.02869 0.02265 -1.24719 D82 -0.22444 -0.00004 -0.00104 0.01891 0.01786 -0.20658 D83 0.74386 -0.00090 -0.00881 0.02821 0.01940 0.76326 D84 1.93795 0.00024 -0.00037 0.02019 0.01982 1.95777 D85 2.90626 -0.00063 -0.00814 0.02950 0.02136 2.92761 D86 3.12929 -0.00030 -0.00088 0.00084 -0.00004 3.12925 D87 -1.08492 -0.00031 -0.00075 0.00048 -0.00026 -1.08518 D88 1.04329 -0.00029 -0.00068 0.00043 -0.00025 1.04305 D89 -1.09231 0.00030 -0.00206 0.00284 0.00079 -1.09152 D90 0.97667 0.00029 -0.00192 0.00248 0.00056 0.97723 D91 3.10488 0.00031 -0.00185 0.00243 0.00057 3.10545 D92 1.02463 -0.00002 -0.00160 0.00299 0.00139 1.02602 D93 3.09361 -0.00004 -0.00147 0.00263 0.00116 3.09477 D94 -1.06137 -0.00002 -0.00140 0.00258 0.00118 -1.06019 Item Value Threshold Converged? Maximum Force 0.002196 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.142235 0.001800 NO RMS Displacement 0.030738 0.001200 NO Predicted change in Energy=-1.055813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.206181 -0.136206 0.070107 2 12 0 3.383543 -0.552559 0.203793 3 17 0 1.273818 -0.629731 -1.669937 4 17 0 0.701102 -0.723506 2.129190 5 6 0 3.509070 1.566313 0.408352 6 1 0 4.416619 1.855425 0.958344 7 1 0 3.570833 2.091663 -0.556951 8 1 0 2.684239 2.028327 0.971953 9 8 0 -1.967164 -1.138885 -0.095798 10 6 0 -2.460580 -2.014097 0.968120 11 1 0 -2.671808 -2.993776 0.530605 12 1 0 -1.624662 -2.118523 1.662807 13 6 0 -3.683545 -1.426184 1.651529 14 1 0 -4.518753 -1.291359 0.957319 15 1 0 -4.015381 -2.104449 2.444032 16 1 0 -3.449955 -0.462137 2.112066 17 6 0 -2.594986 -1.330558 -1.397982 18 1 0 -3.672553 -1.430041 -1.235763 19 1 0 -2.424557 -0.395543 -1.939466 20 6 0 -2.014319 -2.511404 -2.158182 21 1 0 -2.166547 -3.455119 -1.626911 22 1 0 -2.514887 -2.594519 -3.128380 23 1 0 -0.944999 -2.368520 -2.331920 24 8 0 -0.748675 1.799823 -0.131792 25 6 0 -1.795968 2.416529 0.661019 26 1 0 -2.589271 1.666650 0.732270 27 1 0 -2.191959 3.268381 0.098326 28 6 0 0.112977 2.755102 -0.841763 29 1 0 1.110202 2.314789 -0.857942 30 1 0 0.159303 3.667608 -0.242260 31 6 0 -0.406044 3.007337 -2.245797 32 1 0 0.243830 3.730166 -2.749189 33 1 0 -0.392131 2.081140 -2.826007 34 1 0 -1.421848 3.415979 -2.241929 35 6 0 -1.303803 2.821487 2.043003 36 1 0 -2.135869 3.234111 2.622744 37 1 0 -0.897661 1.958328 2.578304 38 1 0 -0.522935 3.584595 1.990971 39 6 0 4.268038 -2.470076 0.255931 40 1 0 4.794613 -2.712574 -0.678553 41 1 0 5.009013 -2.577012 1.061266 42 1 0 3.534258 -3.273775 0.409079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.616260 0.000000 3 Cl 2.337031 2.822722 0.000000 4 Cl 2.325491 3.306338 3.843197 0.000000 5 C 4.100740 2.132421 3.760085 4.011140 0.000000 6 H 5.111344 2.726716 4.791770 4.671920 1.099874 7 H 4.429722 2.757847 3.731085 4.834862 1.100735 8 H 3.721969 2.782098 4.004265 3.583938 1.100659 9 O 2.033213 5.391067 3.638835 3.498965 6.128736 10 C 3.068423 6.072402 4.777190 3.606930 6.983509 11 H 3.802247 6.537096 5.098927 4.368766 7.681966 12 H 2.911763 5.446383 4.660995 2.751865 6.442583 13 C 4.031997 7.266560 6.020127 4.466211 7.888868 14 H 4.551901 7.972447 6.394850 5.379835 8.538946 15 H 4.900970 7.884866 6.861134 4.924565 8.616023 16 H 3.846804 7.095518 6.053566 4.159312 7.446158 17 C 3.047647 6.238090 3.941163 4.865557 6.993869 18 H 3.923651 7.254708 5.029472 5.563359 7.953424 19 H 3.004468 6.192919 3.715571 5.141135 6.676006 20 C 3.725077 6.209099 3.819807 5.380674 7.329577 21 H 4.211661 6.525322 4.452054 5.458335 7.846636 22 H 4.647983 7.075624 4.510182 6.440910 8.130747 23 H 3.361370 5.335151 2.895646 5.031623 6.544520 24 O 2.020712 4.766713 3.515551 3.685253 4.298218 25 C 3.064810 5.987644 4.912905 4.272085 5.378675 26 H 3.060698 6.393644 5.095824 4.300091 6.107762 27 H 3.941488 6.759950 5.507598 5.331920 5.957758 28 C 3.048448 4.767643 3.672944 4.612284 3.809128 29 H 2.932834 3.810124 3.058807 4.280369 2.813944 30 H 3.834078 5.329587 4.663424 5.019881 4.007452 31 C 3.909632 5.747550 4.047446 5.855381 4.944611 32 H 4.806223 6.076153 4.608076 6.621396 5.031314 33 H 3.652215 5.511060 3.385366 5.797860 5.093672 34 H 4.409238 6.694971 4.895055 6.383490 5.895694 35 C 3.720893 6.061196 5.686911 4.073579 5.235580 36 H 4.647440 7.117170 6.706888 4.894357 6.288912 37 H 3.340101 5.501960 5.427791 3.154359 4.927641 38 H 4.199335 5.964111 5.864393 4.480748 4.778621 39 C 5.049763 2.112325 4.007641 4.391200 4.109951 40 H 5.675042 2.726778 4.209165 5.347584 4.598136 41 H 5.842788 2.734195 5.020264 4.809786 4.454578 42 H 4.893886 2.733107 4.052513 4.182036 4.840153 6 7 8 9 10 6 H 0.000000 7 H 1.751366 0.000000 8 H 1.741041 1.768505 0.000000 9 O 7.129502 6.427948 5.727729 0.000000 10 C 7.891082 7.453929 6.542963 1.463344 0.000000 11 H 8.599041 8.124964 7.355511 2.080750 1.093529 12 H 7.265371 7.046003 6.019989 2.041982 1.091904 13 C 8.767105 8.359344 7.276272 2.466101 1.519320 14 H 9.473285 8.898272 7.931180 2.764581 2.181408 15 H 9.433266 9.174089 8.008231 3.402681 2.145667 16 H 8.281615 7.933285 6.717931 2.744324 2.167039 17 C 8.053904 7.101848 6.690957 1.458280 2.466521 18 H 9.002394 8.082686 7.565918 2.071869 2.582073 19 H 7.763108 6.636433 6.360133 2.039823 3.327923 20 C 8.374897 7.412563 7.244539 2.477793 3.196909 21 H 8.844405 8.051654 7.768680 2.783702 2.982814 22 H 9.195058 8.099910 8.075540 3.408141 4.137771 23 H 7.577236 6.590637 6.589326 2.749012 3.648679 24 O 5.279371 4.350182 3.613221 3.181512 4.322779 25 C 6.244957 5.512853 4.507731 3.639100 4.490709 26 H 7.012078 6.307901 5.291329 2.990609 3.690540 27 H 6.812443 5.918092 5.106688 4.417263 5.360343 28 C 4.750910 3.532427 3.229420 4.477342 5.713505 29 H 3.800303 2.488993 2.430672 4.688168 5.901207 30 H 4.780188 3.771096 3.246052 5.257917 6.372643 31 C 5.903516 4.416584 4.567519 4.924506 6.305965 32 H 5.888346 4.308079 4.764321 5.969644 7.357227 33 H 6.123426 4.566597 4.887877 4.505922 5.953558 34 H 6.838478 5.433215 5.395792 5.064587 6.392895 35 C 5.901948 5.572655 4.204846 4.549622 5.086883 36 H 6.899717 6.631899 5.235691 5.151896 5.512433 37 H 5.556657 5.460315 3.926228 4.229348 4.562409 38 H 5.334374 5.047741 3.707605 5.362058 6.012158 39 C 4.384680 4.685759 4.822523 6.385416 6.781551 40 H 4.867127 4.959145 5.445548 6.966903 7.472432 41 H 4.473032 5.146214 5.159622 7.216236 7.491353 42 H 5.233445 5.451833 5.399226 5.922694 6.151211 11 12 13 14 15 11 H 0.000000 12 H 1.773264 0.000000 13 C 2.176563 2.172201 0.000000 14 H 2.547845 3.091549 1.094385 0.000000 15 H 2.501458 2.515163 1.094632 1.767714 0.000000 16 H 3.084757 2.505422 1.093638 1.778589 1.768360 17 C 2.547870 3.306183 3.239387 3.041358 4.168633 18 H 2.562580 3.615187 2.887316 2.354761 3.756761 19 H 3.593494 4.072452 3.942400 3.685038 4.966501 20 C 2.809724 3.860848 4.298595 4.179360 5.034902 21 H 2.263405 3.591988 4.143191 4.110106 4.670661 22 H 3.684047 4.896381 5.057499 4.733566 5.791669 23 H 3.401009 4.059838 4.924987 4.975046 5.683898 24 O 5.207283 4.397883 4.711775 4.995504 5.705224 25 C 5.482289 4.647539 4.394371 4.609748 5.342674 26 H 4.665517 4.015457 3.407065 3.538836 4.380080 27 H 6.295373 5.638098 5.164902 5.190671 6.139585 28 C 6.533607 5.748433 6.173592 6.408078 7.173216 29 H 6.664272 5.786874 6.578171 6.927092 7.530226 30 H 7.279185 6.347529 6.655872 6.922034 7.613198 31 C 6.989668 6.560233 6.751835 6.756709 7.819986 32 H 8.029283 7.560697 7.834446 7.850867 8.896806 33 H 6.497580 6.269430 6.571382 6.535772 7.643325 34 H 7.094667 6.776342 6.612174 6.479587 7.691539 35 C 6.162472 4.964996 4.884581 5.331989 5.637226 36 H 6.591726 5.462005 5.005688 5.378816 5.662573 37 H 5.644821 4.241153 4.480511 5.128388 5.122925 38 H 7.072855 5.817821 5.934019 6.388264 6.690864 39 C 6.964996 6.068510 8.140336 8.893201 8.575343 40 H 7.568923 6.858715 8.886127 9.562151 9.366769 41 H 7.710403 6.676654 8.788252 9.614678 9.141939 42 H 6.213568 5.433314 7.553407 8.311530 7.906036 16 17 18 19 20 16 H 0.000000 17 C 3.715583 0.000000 18 H 3.492040 1.094240 0.000000 19 H 4.179806 1.093848 1.767166 0.000000 20 C 4.949299 1.519696 2.184020 2.166334 0.000000 21 H 4.958328 2.179387 2.553819 3.086303 1.093627 22 H 5.734429 2.144363 2.505633 2.501434 1.094879 23 H 5.445926 2.161495 3.085749 2.497149 1.092723 24 O 4.177113 3.848556 4.494422 3.300893 4.928974 25 C 3.623248 4.349548 4.681394 3.881416 5.681557 26 H 2.678870 3.677127 3.825722 3.379044 5.112868 27 H 4.422043 4.852999 5.103637 4.198932 6.207197 28 C 5.636507 4.933058 5.656933 4.191729 5.830474 29 H 6.109606 5.225765 6.086152 4.583679 5.894522 30 H 5.968616 5.822668 6.454160 5.105490 6.824630 31 C 6.347725 4.932301 5.601836 3.968353 5.748976 32 H 7.406163 5.957815 6.652537 4.979701 6.663762 33 H 6.340592 4.304824 5.061465 3.324255 4.916192 34 H 6.173352 4.961664 5.437090 3.952798 5.957509 35 C 3.923381 5.544998 5.868285 5.240746 6.826017 36 H 3.955991 6.100265 6.245301 5.837078 7.475491 37 H 3.548272 5.432175 5.807596 5.318116 6.607551 38 H 4.995813 6.319582 6.743773 5.908129 7.523357 39 C 8.188069 7.150876 8.146153 7.342635 6.730353 40 H 8.990268 7.552067 8.581857 7.686023 6.970748 41 H 8.782426 8.088408 9.053258 8.307898 7.726341 42 H 7.719113 6.679011 7.618595 7.021920 6.161067 21 22 23 24 25 21 H 0.000000 22 H 1.765327 0.000000 23 H 1.780425 1.774816 0.000000 24 O 5.644480 5.604399 4.717435 0.000000 25 C 6.312543 6.323526 5.707760 1.451102 0.000000 26 H 5.654816 5.750453 5.326865 2.037678 1.093949 27 H 6.941364 6.699963 6.263837 2.071879 1.095027 28 C 6.661796 6.383787 5.439797 1.469374 2.452969 29 H 6.679838 6.511334 5.322579 2.061046 3.280765 30 H 7.619716 7.395621 6.482361 2.079723 2.490823 31 C 6.726495 6.050369 5.403493 2.458557 3.275748 32 H 7.661446 6.910568 6.227472 3.400303 4.185205 33 H 5.936038 5.143861 4.511015 2.732226 3.773936 34 H 6.938646 6.173056 5.804818 2.741860 3.092891 35 C 7.321774 7.585713 6.797416 2.466110 1.521873 36 H 7.925043 8.197073 7.573397 3.401317 2.152287 37 H 6.971321 7.477304 6.544781 2.718812 2.166307 38 H 8.083817 8.267834 7.369200 2.782533 2.180313 39 C 6.776378 7.581367 5.820915 6.599226 7.798408 40 H 7.064596 7.710018 5.982905 7.168593 8.458009 41 H 7.712719 8.611766 6.856198 7.330147 8.450054 42 H 6.056181 7.040395 5.328819 6.661641 7.800919 26 27 28 29 30 26 H 0.000000 27 H 1.767848 0.000000 28 C 3.311261 2.541643 0.000000 29 H 4.078598 3.567639 1.090227 0.000000 30 H 3.536694 2.409110 1.092802 1.764480 0.000000 31 C 3.928462 2.958471 1.517998 2.169048 2.183973 32 H 4.940154 3.775534 2.146194 2.516090 2.509133 33 H 4.202448 3.633269 2.155594 2.486942 3.081673 34 H 3.642649 2.468126 2.180117 3.088579 2.561646 35 C 2.168893 2.184102 3.214584 3.807840 2.842363 36 H 2.497278 2.525273 4.158072 4.847401 3.696482 37 H 2.520805 3.088969 3.654188 3.995793 3.463292 38 H 3.087488 2.543174 3.019408 3.520774 2.336592 39 C 8.022598 8.642122 6.765497 5.840169 7.402773 40 H 8.699987 9.229710 7.199989 6.235498 7.898301 41 H 8.709238 9.324691 7.484927 6.543225 8.013372 42 H 7.874634 8.699766 7.043943 6.222012 7.745796 31 32 33 34 35 31 C 0.000000 32 H 1.094633 0.000000 33 H 1.093013 1.769078 0.000000 34 H 1.094925 1.769325 1.784170 0.000000 35 C 4.385695 5.117223 5.008645 4.327586 0.000000 36 H 5.171693 5.896329 5.835996 4.920157 1.094847 37 H 4.961256 5.729275 5.429293 5.063019 1.093865 38 H 4.277511 4.803981 5.047848 4.330579 1.093068 39 C 7.622843 7.979223 7.206184 8.559191 7.889213 40 H 7.887995 8.155124 7.381976 8.868354 8.673141 41 H 8.452483 8.775365 8.122908 9.390581 8.364164 42 H 7.875704 8.358036 7.386300 8.737485 7.951651 36 37 38 39 40 36 H 0.000000 37 H 1.778414 0.000000 38 H 1.767351 1.769215 0.000000 39 C 8.896605 7.189480 7.913458 0.000000 40 H 9.710469 8.051486 8.663545 1.099704 0.000000 41 H 9.341129 7.599968 8.332599 1.099565 1.758214 42 H 8.910849 7.191825 8.124065 1.099009 1.756812 41 42 41 H 0.000000 42 H 1.756625 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 0.201988 -0.122708 -0.042184 2 12 0 -3.383027 -0.550224 -0.247699 3 17 0 -1.308722 -0.638516 1.664687 4 17 0 -0.664165 -0.692834 -2.123684 5 6 0 -3.512449 1.570112 -0.433834 6 1 0 -4.410525 1.861470 -0.998008 7 1 0 -3.594320 2.085701 0.535228 8 1 0 -2.678842 2.040531 -0.977209 9 8 0 1.963199 -1.120834 0.147116 10 6 0 2.479787 -1.983790 -0.915814 11 1 0 2.686324 -2.966992 -0.484003 12 1 0 1.657499 -2.084272 -1.627151 13 6 0 3.713249 -1.384911 -1.570220 14 1 0 4.534725 -1.254028 -0.859076 15 1 0 4.062449 -2.054169 -2.362919 16 1 0 3.484845 -0.417189 -2.025623 17 6 0 2.567066 -1.323147 1.458983 18 1 0 3.647856 -1.417272 1.316174 19 1 0 2.383033 -0.394116 2.006282 20 6 0 1.976510 -2.513447 2.196484 21 1 0 2.142186 -3.451342 1.658967 22 1 0 2.459006 -2.604379 3.175101 23 1 0 0.903590 -2.376008 2.351391 24 8 0 0.733475 1.813115 0.188870 25 6 0 1.793255 2.441251 -0.577948 26 1 0 2.590505 1.694879 -0.641547 27 1 0 2.175442 3.288888 0.000436 28 6 0 -0.144904 2.758340 0.891764 29 1 0 -1.140635 2.314418 0.884798 30 1 0 -0.183270 3.676545 0.300457 31 6 0 0.346634 2.998527 2.307751 32 1 0 -0.315260 3.714090 2.805835 33 1 0 0.325187 2.066611 2.878498 34 1 0 1.360825 3.410723 2.327065 35 6 0 1.325741 2.858098 -1.964947 36 1 0 2.167066 3.279315 -2.524805 37 1 0 0.932930 1.998850 -2.516248 38 1 0 0.541237 3.617932 -1.920199 39 6 0 -4.259341 -2.470202 -0.335303 40 1 0 -4.802542 -2.723735 0.586653 41 1 0 -4.984609 -2.571773 -1.155494 42 1 0 -3.519861 -3.269792 -0.482430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3341964 0.2509802 0.2152357 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 973.4328752818 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= 8733 LenP2D= 23526. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000815 -0.003766 -0.005456 Ang= 0.77 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.972708524 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= 8733 LenP2D= 23526. 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 0.000684995 -0.000242797 0.002298755 2 12 -0.000319450 0.000315356 -0.000278326 3 17 0.000399964 0.000084457 -0.001288691 4 17 -0.000610169 0.000278254 0.000167798 5 6 -0.000029559 -0.000492737 0.000406136 6 1 0.000621069 -0.000057206 0.000028796 7 1 -0.000161415 0.000408295 -0.000143981 8 1 -0.000475669 -0.000047104 -0.000324869 9 8 0.000195562 0.000230609 -0.000259596 10 6 0.000000306 -0.000274375 0.000249160 11 1 0.000183103 -0.000058732 -0.000084969 12 1 -0.000078631 0.000112263 0.000118294 13 6 0.000043834 -0.000053225 -0.000412865 14 1 -0.000116630 0.000155268 0.000023152 15 1 0.000047500 -0.000072881 0.000033809 16 1 0.000162221 0.000109423 0.000180399 17 6 -0.000475116 0.000057868 -0.000246896 18 1 -0.000393383 -0.000066420 -0.000121275 19 1 -0.000128771 0.000174340 0.000131797 20 6 0.000027144 -0.000018298 -0.000151448 21 1 0.000131030 -0.000037058 0.000064046 22 1 -0.000121718 0.000169638 -0.000128556 23 1 0.000229601 -0.000385415 0.000061583 24 8 0.001001419 0.001855821 -0.001648656 25 6 -0.001307464 -0.000275677 0.002645183 26 1 -0.000145503 -0.000064702 -0.000363490 27 1 0.000055595 -0.000291460 -0.000280215 28 6 0.000408848 -0.000467720 -0.001355723 29 1 0.000257197 -0.000757263 0.000282523 30 1 -0.000135716 0.000196951 0.000171834 31 6 -0.000082308 -0.000040278 0.000386895 32 1 0.000223636 -0.000024845 0.000093676 33 1 -0.000104098 -0.000077777 -0.000350270 34 1 -0.000086690 -0.000162438 0.000114261 35 6 0.000130141 -0.000497938 0.000210504 36 1 -0.000313901 -0.000000101 -0.000089722 37 1 -0.000061854 0.000036523 0.000187418 38 1 0.000268136 0.000273680 -0.000444973 39 6 0.000083195 0.000191968 0.000231544 40 1 0.000062904 -0.000121674 -0.000112279 41 1 0.000034884 -0.000008342 0.000011860 42 1 -0.000104242 -0.000054253 -0.000012623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645183 RMS 0.000503164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002799307 RMS 0.000361688 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 DE= -1.43D-04 DEPred=-1.06D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 3.5676D-01 3.0033D-01 Trust test= 1.35D+00 RLast= 1.00D-01 DXMaxT set to 3.00D-01 ITU= 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00066 0.00421 0.00493 0.00499 0.00531 Eigenvalues --- 0.00550 0.00790 0.00847 0.00866 0.00951 Eigenvalues --- 0.00969 0.01214 0.01266 0.01311 0.01446 Eigenvalues --- 0.02243 0.02363 0.02895 0.03822 0.04246 Eigenvalues --- 0.04342 0.04419 0.04553 0.05181 0.05322 Eigenvalues --- 0.05340 0.05456 0.05513 0.05530 0.05553 Eigenvalues --- 0.05562 0.05750 0.05824 0.05853 0.05878 Eigenvalues --- 0.06290 0.07534 0.07898 0.08648 0.09494 Eigenvalues --- 0.09583 0.09590 0.09642 0.09660 0.09969 Eigenvalues --- 0.10365 0.11032 0.11452 0.12227 0.12656 Eigenvalues --- 0.12746 0.12895 0.13098 0.13199 0.13549 Eigenvalues --- 0.13771 0.13893 0.14135 0.14899 0.15952 Eigenvalues --- 0.15956 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16106 0.16190 0.16385 0.19165 Eigenvalues --- 0.21342 0.21952 0.21989 0.22227 0.23540 Eigenvalues --- 0.23954 0.24116 0.24602 0.25143 0.27139 Eigenvalues --- 0.30292 0.30466 0.30530 0.30808 0.30955 Eigenvalues --- 0.31556 0.33608 0.33667 0.33712 0.33721 Eigenvalues --- 0.34185 0.34194 0.34199 0.34232 0.34254 Eigenvalues --- 0.34264 0.34271 0.34295 0.34309 0.34331 Eigenvalues --- 0.34342 0.34364 0.34372 0.34394 0.34398 Eigenvalues --- 0.34418 0.34444 0.34467 0.34569 0.35116 Eigenvalues --- 0.35982 0.36493 0.36866 0.39433 0.77642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.58543152D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86974 -0.51221 -0.19633 0.33652 -0.49771 Iteration 1 RMS(Cart)= 0.16482194 RMS(Int)= 0.01395682 Iteration 2 RMS(Cart)= 0.02227425 RMS(Int)= 0.00062239 Iteration 3 RMS(Cart)= 0.00097262 RMS(Int)= 0.00033277 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00033277 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41635 0.00120 0.00659 0.03022 0.03681 4.45316 R2 4.39454 -0.00016 -0.00811 -0.02075 -0.02886 4.36568 R3 3.84221 0.00028 -0.00083 0.00156 0.00073 3.84294 R4 3.81859 -0.00006 -0.00085 -0.00239 -0.00324 3.81535 R5 4.02969 -0.00029 0.00055 -0.00397 -0.00342 4.02627 R6 3.99172 0.00003 -0.00119 -0.00184 -0.00303 3.98868 R7 2.07846 0.00051 -0.00062 0.00120 0.00059 2.07905 R8 2.08009 0.00022 -0.00006 0.00081 0.00164 2.08172 R9 2.07994 0.00012 0.00003 0.00063 0.00135 2.08129 R10 4.70351 -0.00010 -0.01005 -0.02935 -0.03974 4.66377 R11 4.59330 -0.00026 -0.03068 -0.08096 -0.11200 4.48130 R12 2.76532 0.00003 -0.00031 -0.00057 -0.00088 2.76444 R13 2.75575 0.00069 -0.00241 -0.00179 -0.00420 2.75155 R14 2.06647 0.00005 0.00012 0.00049 0.00061 2.06708 R15 2.06340 0.00000 -0.00018 -0.00034 -0.00052 2.06288 R16 2.87110 -0.00014 0.00019 -0.00050 -0.00031 2.87079 R17 2.06809 0.00010 -0.00009 0.00037 0.00028 2.06837 R18 2.06855 0.00005 -0.00010 -0.00001 -0.00011 2.06844 R19 2.06668 0.00020 -0.00033 0.00032 -0.00002 2.06666 R20 2.06781 0.00037 -0.00052 0.00079 0.00028 2.06809 R21 2.06707 0.00007 0.00024 0.00088 0.00112 2.06819 R22 2.87181 0.00039 0.00002 0.00255 0.00256 2.87437 R23 2.06666 0.00004 -0.00013 -0.00015 -0.00028 2.06637 R24 2.06902 0.00016 -0.00022 0.00036 0.00014 2.06916 R25 2.06495 0.00017 -0.00019 0.00039 0.00020 2.06515 R26 2.74219 0.00167 -0.00224 0.00297 0.00073 2.74292 R27 2.77671 -0.00027 0.00028 0.00066 0.00094 2.77766 R28 2.06726 0.00013 0.00019 0.00115 0.00134 2.06861 R29 2.06930 -0.00010 -0.00001 -0.00057 -0.00058 2.06872 R30 2.87592 -0.00016 0.00082 0.00114 0.00196 2.87788 R31 2.06023 0.00022 -0.00041 0.00116 0.00075 2.06098 R32 2.06510 0.00026 -0.00078 -0.00053 -0.00132 2.06378 R33 2.86860 -0.00027 0.00113 0.00068 0.00181 2.87041 R34 2.06856 0.00007 -0.00015 0.00001 -0.00014 2.06842 R35 2.06550 0.00025 -0.00014 0.00098 0.00084 2.06633 R36 2.06911 0.00002 -0.00010 -0.00013 -0.00023 2.06888 R37 2.06896 0.00019 -0.00030 0.00033 0.00003 2.06899 R38 2.06710 0.00004 0.00002 0.00028 0.00031 2.06741 R39 2.06560 0.00040 -0.00039 0.00114 0.00075 2.06635 R40 2.07814 0.00015 0.00012 0.00107 0.00119 2.07933 R41 2.07788 0.00003 -0.00036 -0.00064 -0.00100 2.07687 R42 2.07683 0.00011 -0.00038 -0.00018 -0.00056 2.07626 A1 1.93783 0.00093 0.00230 0.02066 0.02276 1.96060 A2 1.96448 -0.00021 -0.00411 -0.01387 -0.01810 1.94639 A3 1.87334 -0.00057 0.00139 -0.00558 -0.00448 1.86886 A4 1.86044 0.00015 -0.00345 -0.00748 -0.01085 1.84959 A5 2.02103 0.00002 0.00374 0.01301 0.01664 2.03767 A6 1.80473 -0.00042 -0.00031 -0.00978 -0.01015 1.79458 A7 2.63621 -0.00023 -0.00090 -0.00340 -0.00431 2.63190 A8 1.93663 0.00007 -0.00071 -0.00164 -0.00234 1.93430 A9 1.97514 0.00003 0.00098 0.00535 0.00621 1.98135 A10 2.00656 -0.00028 0.00045 -0.00417 -0.00386 2.00270 A11 1.84084 -0.00005 0.00006 0.00059 0.00059 1.84143 A12 1.82551 0.00031 -0.00292 0.00059 -0.00240 1.82311 A13 1.86582 -0.00006 0.00192 -0.00068 0.00156 1.86738 A14 1.66430 -0.00008 -0.00747 -0.02011 -0.02795 1.63635 A15 1.72062 0.00002 0.00301 0.00611 0.00857 1.72919 A16 2.12664 -0.00023 0.00219 0.00405 0.00606 2.13271 A17 2.10663 0.00030 -0.00170 -0.00050 -0.00242 2.10421 A18 2.01025 -0.00006 0.00150 0.00371 0.00503 2.01528 A19 1.88606 -0.00008 0.00047 -0.00067 -0.00020 1.88586 A20 1.83550 0.00021 -0.00215 -0.00280 -0.00495 1.83055 A21 1.94659 -0.00026 0.00120 -0.00008 0.00112 1.94772 A22 1.89309 -0.00003 0.00122 0.00347 0.00470 1.89779 A23 1.95105 0.00029 -0.00103 0.00169 0.00066 1.95171 A24 1.94664 -0.00014 0.00025 -0.00176 -0.00151 1.94513 A25 1.95697 0.00027 0.00047 0.00491 0.00538 1.96235 A26 1.90700 -0.00013 -0.00066 -0.00352 -0.00418 1.90282 A27 1.93756 -0.00017 0.00012 -0.00195 -0.00184 1.93572 A28 1.87993 0.00000 -0.00059 -0.00035 -0.00093 1.87900 A29 1.89814 -0.00002 0.00019 0.00080 0.00099 1.89913 A30 1.88187 0.00005 0.00045 0.00000 0.00044 1.88231 A31 1.87919 0.00016 0.00078 0.00536 0.00613 1.88532 A32 1.83652 -0.00024 0.00065 -0.00212 -0.00147 1.83505 A33 1.96526 0.00012 0.00001 0.00203 0.00204 1.96730 A34 1.88024 -0.00005 -0.00079 -0.00416 -0.00495 1.87529 A35 1.96036 -0.00018 0.00018 -0.00131 -0.00115 1.95921 A36 1.93589 0.00018 -0.00080 0.00002 -0.00078 1.93511 A37 1.95446 -0.00002 -0.00028 -0.00159 -0.00188 1.95258 A38 1.90452 -0.00029 0.00131 0.00039 0.00170 1.90622 A39 1.93033 0.00048 -0.00077 0.00392 0.00315 1.93348 A40 1.87688 0.00015 -0.00070 -0.00039 -0.00109 1.87579 A41 1.90317 -0.00031 0.00018 -0.00391 -0.00373 1.89944 A42 1.89277 -0.00001 0.00029 0.00156 0.00184 1.89461 A43 2.14880 -0.00153 -0.00077 -0.01290 -0.01381 2.13498 A44 2.11032 -0.00127 0.00956 0.01806 0.02760 2.13792 A45 1.99425 0.00280 -0.00853 0.00057 -0.00808 1.98617 A46 1.84174 -0.00021 0.00166 0.00339 0.00504 1.84677 A47 1.88689 -0.00040 0.00164 -0.00427 -0.00264 1.88425 A48 1.95607 0.00033 -0.00032 0.00253 0.00221 1.95828 A49 1.88019 -0.00012 0.00070 -0.00174 -0.00105 1.87914 A50 1.93668 0.00024 -0.00410 -0.00300 -0.00711 1.92957 A51 1.95689 0.00012 0.00066 0.00292 0.00358 1.96047 A52 1.85562 -0.00058 0.00176 0.00737 0.00913 1.86475 A53 1.87827 -0.00002 -0.00089 -0.00266 -0.00354 1.87473 A54 1.93310 0.00028 -0.00025 -0.00462 -0.00487 1.92823 A55 1.88242 0.00025 -0.00182 -0.00104 -0.00286 1.87956 A56 1.94564 0.00018 -0.00009 -0.00056 -0.00065 1.94499 A57 1.96400 -0.00015 0.00127 0.00182 0.00308 1.96708 A58 0.73505 0.00008 0.00377 0.00887 0.01317 0.74822 A59 2.78959 0.00005 -0.01256 -0.03270 -0.04528 2.74430 A60 2.25075 -0.00001 -0.00189 -0.00339 -0.00106 2.24969 A61 1.90931 -0.00032 0.00172 0.00001 0.00173 1.91104 A62 1.92392 0.00046 -0.00227 0.00014 -0.00212 1.92180 A63 1.95622 -0.00019 0.00126 0.00044 0.00169 1.95791 A64 1.88376 -0.00007 -0.00022 -0.00107 -0.00128 1.88249 A65 1.88175 0.00026 -0.00071 0.00129 0.00057 1.88232 A66 1.90704 -0.00014 0.00020 -0.00085 -0.00065 1.90639 A67 1.91278 -0.00034 0.00084 -0.00217 -0.00135 1.91143 A68 1.93316 0.00041 -0.00306 -0.00157 -0.00463 1.92853 A69 1.95365 -0.00059 0.00312 0.00033 0.00345 1.95710 A70 1.89699 0.00000 -0.00030 -0.00016 -0.00047 1.89652 A71 1.88075 0.00038 -0.00070 0.00090 0.00019 1.88094 A72 1.88488 0.00016 0.00009 0.00278 0.00289 1.88776 A73 1.96027 0.00013 0.00055 0.00263 0.00318 1.96346 A74 1.96984 0.00002 -0.00181 -0.00366 -0.00547 1.96437 A75 1.96895 -0.00010 0.00088 0.00106 0.00195 1.97089 A76 1.85277 -0.00003 0.00024 0.00071 0.00095 1.85372 A77 1.85132 -0.00005 -0.00082 -0.00297 -0.00379 1.84753 A78 1.85121 0.00003 0.00100 0.00222 0.00323 1.85444 D1 2.14507 0.00057 -0.02288 -0.05304 -0.07600 2.06907 D2 -0.68325 0.00050 -0.03068 -0.08161 -0.11233 -0.79558 D3 0.01654 -0.00056 -0.02082 -0.06521 -0.08604 -0.06950 D4 -2.81177 -0.00063 -0.02862 -0.09378 -0.12237 -2.93414 D5 -2.12211 -0.00044 -0.02333 -0.07163 -0.09493 -2.21704 D6 1.33276 -0.00050 -0.03113 -0.10020 -0.13126 1.20150 D7 2.99383 -0.00041 0.01442 0.04540 0.05971 3.05355 D8 -0.42275 0.00000 0.01442 0.07148 0.08592 -0.33683 D9 -1.11400 0.00037 0.02117 0.07747 0.09868 -1.01531 D10 1.75261 0.00078 0.02117 0.10356 0.12489 1.87750 D11 0.91383 0.00029 0.01864 0.06849 0.08700 1.00084 D12 -2.50274 0.00070 0.01864 0.09457 0.11321 -2.38954 D13 -0.29746 0.00016 0.06300 0.16403 0.22704 -0.07043 D14 1.76791 0.00017 0.06324 0.16720 0.23031 1.99822 D15 -2.36436 -0.00011 0.06703 0.16733 0.23449 -2.12988 D16 -1.43689 -0.00005 0.01569 0.03330 0.04899 -1.38789 D17 0.65692 0.00002 0.01510 0.03350 0.04859 0.70552 D18 2.75501 0.00000 0.01573 0.03451 0.05023 2.80524 D19 1.55173 -0.00039 0.00637 -0.00171 0.00469 1.55642 D20 -2.61124 -0.00032 0.00610 -0.00020 0.00586 -2.60539 D21 -0.67500 -0.00001 0.00364 0.00044 0.00406 -0.67094 D22 -1.50802 0.00026 -0.00213 0.00801 0.00587 -1.50215 D23 2.64696 0.00011 0.00059 0.01214 0.01277 2.65973 D24 0.70013 0.00005 0.00100 0.01150 0.01251 0.71264 D25 0.41558 0.00003 -0.00117 0.00343 0.00239 0.41796 D26 1.68988 0.00014 0.03139 0.08479 0.11595 1.80583 D27 -0.41866 -0.00005 0.00066 -0.00475 -0.00407 -0.42272 D28 -3.12234 -0.00011 0.02073 0.04729 0.06881 -3.05353 D29 -2.20441 -0.00002 0.00624 0.00952 0.01570 -2.18871 D30 -0.18514 0.00001 0.00681 0.01182 0.01856 -0.16658 D31 1.92758 -0.00017 0.00644 0.00790 0.01427 1.94185 D32 0.64002 0.00010 0.01306 0.03590 0.04903 0.68905 D33 2.65930 0.00013 0.01362 0.03820 0.05189 2.71118 D34 -1.51117 -0.00004 0.01326 0.03428 0.04760 -1.46357 D35 -2.67223 0.00002 0.00756 0.02183 0.02936 -2.64288 D36 -0.67027 -0.00008 0.00731 0.01847 0.02574 -0.64453 D37 1.44049 0.00005 0.00676 0.01827 0.02498 1.46548 D38 0.76282 -0.00001 0.00008 -0.00506 -0.00493 0.75789 D39 2.76479 -0.00011 -0.00017 -0.00841 -0.00855 2.75624 D40 -1.40764 0.00002 -0.00072 -0.00861 -0.00930 -1.41694 D41 1.06728 -0.00009 0.01577 0.01922 0.03499 1.10227 D42 -3.13302 -0.00001 0.01489 0.01953 0.03442 -3.09860 D43 -1.05977 -0.00014 0.01511 0.01612 0.03123 -1.02854 D44 -1.04647 -0.00001 0.01504 0.01894 0.03398 -1.01249 D45 1.03641 0.00007 0.01416 0.01926 0.03341 1.06982 D46 3.10966 -0.00006 0.01438 0.01584 0.03022 3.13988 D47 3.11387 -0.00008 0.01401 0.01451 0.02853 -3.14078 D48 -1.08643 0.00000 0.01313 0.01483 0.02796 -1.05847 D49 0.98682 -0.00013 0.01335 0.01142 0.02477 1.01159 D50 1.07894 0.00012 -0.00740 0.00029 -0.00711 1.07183 D51 -3.12838 0.00010 -0.00759 -0.00093 -0.00852 -3.13690 D52 -1.04767 0.00019 -0.00688 0.00362 -0.00325 -1.05093 D53 -1.04612 -0.00005 -0.00856 -0.00727 -0.01582 -1.06195 D54 1.02974 -0.00007 -0.00875 -0.00849 -0.01723 1.01251 D55 3.11045 0.00002 -0.00804 -0.00394 -0.01197 3.09848 D56 3.13183 0.00002 -0.00711 -0.00105 -0.00816 3.12367 D57 -1.07548 0.00000 -0.00730 -0.00227 -0.00957 -1.08506 D58 1.00523 0.00009 -0.00659 0.00228 -0.00431 1.00092 D59 -0.70466 -0.00028 0.00633 0.02863 0.03479 -0.66988 D60 -2.71257 0.00014 0.00398 0.03093 0.03474 -2.67784 D61 1.40520 0.00006 0.00220 0.02857 0.03059 1.43580 D62 2.69533 -0.00013 0.00377 0.00141 0.00536 2.70069 D63 0.68742 0.00030 0.00143 0.00371 0.00531 0.69272 D64 -1.47799 0.00021 -0.00036 0.00134 0.00116 -1.47682 D65 -0.34316 0.00025 -0.02278 -0.04653 -0.06942 -0.41258 D66 -2.35643 0.00025 -0.02111 -0.04769 -0.06891 -2.42533 D67 1.77326 0.00027 -0.02194 -0.04527 -0.06734 1.70593 D68 2.54631 0.00004 -0.02187 -0.02495 -0.04670 2.49961 D69 0.53305 0.00004 -0.02020 -0.02611 -0.04619 0.48686 D70 -1.62045 0.00006 -0.02103 -0.02369 -0.04462 -1.66507 D71 -3.09153 -0.00017 0.00879 0.00782 0.01662 -3.07491 D72 -0.99863 -0.00013 0.00703 0.00524 0.01228 -0.98634 D73 1.10603 -0.00005 0.00717 0.00793 0.01508 1.12111 D74 -1.03748 -0.00007 0.00793 0.01174 0.01968 -1.01781 D75 1.05542 -0.00003 0.00617 0.00916 0.01534 1.07076 D76 -3.12311 0.00006 0.00630 0.01184 0.01814 -3.10497 D77 1.06584 0.00002 0.00641 0.00941 0.01582 1.08167 D78 -3.12444 0.00006 0.00465 0.00683 0.01149 -3.11295 D79 -1.01978 0.00015 0.00478 0.00952 0.01429 -1.00549 D80 -2.21703 0.00011 0.03563 0.05570 0.09193 -2.12510 D81 -1.24719 0.00028 0.05487 0.10227 0.15654 -1.09066 D82 -0.20658 -0.00007 0.03460 0.05578 0.09098 -0.11560 D83 0.76326 0.00009 0.05384 0.10235 0.15559 0.91885 D84 1.95777 0.00003 0.03487 0.05699 0.09245 2.05023 D85 2.92761 0.00019 0.05411 0.10356 0.15706 3.08468 D86 3.12925 0.00015 0.00304 0.00081 0.00386 3.13311 D87 -1.08518 0.00015 0.00247 -0.00040 0.00207 -1.08311 D88 1.04305 0.00016 0.00200 -0.00108 0.00091 1.04396 D89 -1.09152 -0.00027 0.00501 0.00668 0.01170 -1.07983 D90 0.97723 -0.00027 0.00445 0.00547 0.00992 0.98714 D91 3.10545 -0.00026 0.00397 0.00478 0.00875 3.11421 D92 1.02602 0.00008 0.00348 0.00623 0.00972 1.03573 D93 3.09477 0.00008 0.00292 0.00502 0.00794 3.10271 D94 -1.06019 0.00009 0.00244 0.00433 0.00677 -1.05342 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.980513 0.001800 NO RMS Displacement 0.174629 0.001200 NO Predicted change in Energy=-2.951732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.233549 -0.186082 0.216117 2 12 0 3.539620 -0.504773 0.017415 3 17 0 1.314627 -0.777349 -1.459201 4 17 0 0.499471 -0.759277 2.330648 5 6 0 3.474444 1.583338 0.435798 6 1 0 4.312637 1.878683 1.084344 7 1 0 3.560710 2.214692 -0.462798 8 1 0 2.576042 1.916961 0.978559 9 8 0 -2.010032 -1.142472 -0.038732 10 6 0 -2.550869 -2.061938 0.962314 11 1 0 -2.756632 -3.016619 0.469610 12 1 0 -1.739891 -2.204833 1.678938 13 6 0 -3.790222 -1.493362 1.632060 14 1 0 -4.614526 -1.344253 0.927581 15 1 0 -4.132996 -2.192945 2.400941 16 1 0 -3.567439 -0.540782 2.120922 17 6 0 -2.630950 -1.212956 -1.353874 18 1 0 -3.714425 -1.277170 -1.213737 19 1 0 -2.417406 -0.247459 -1.822928 20 6 0 -2.090484 -2.356975 -2.198102 21 1 0 -2.279262 -3.329465 -1.735157 22 1 0 -2.590786 -2.353803 -3.172067 23 1 0 -1.015320 -2.245724 -2.359111 24 8 0 -0.720242 1.750396 -0.083081 25 6 0 -1.737705 2.425195 0.701927 26 1 0 -2.532245 1.688355 0.857023 27 1 0 -2.150800 3.236147 0.093550 28 6 0 0.115157 2.660595 -0.879432 29 1 0 1.126538 2.252623 -0.868011 30 1 0 0.138840 3.621035 -0.360115 31 6 0 -0.422252 2.772946 -2.295693 32 1 0 0.205802 3.460224 -2.871247 33 1 0 -0.390498 1.797291 -2.788377 34 1 0 -1.447703 3.155675 -2.319497 35 6 0 -1.199544 2.920468 2.037719 36 1 0 -2.015576 3.359923 2.620552 37 1 0 -0.768618 2.092195 2.607950 38 1 0 -0.428656 3.685875 1.913043 39 6 0 4.486003 -2.385396 0.168259 40 1 0 5.313478 -2.498996 -0.548059 41 1 0 4.915868 -2.562226 1.164161 42 1 0 3.803811 -3.224561 -0.025603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.791814 0.000000 3 Cl 2.356510 2.684267 0.000000 4 Cl 2.310219 3.828619 3.876566 0.000000 5 C 4.114405 2.130610 3.718693 4.234238 0.000000 6 H 5.068026 2.723372 4.744702 4.801286 1.100185 7 H 4.541040 2.761618 3.871694 5.100884 1.101601 8 H 3.591366 2.777962 3.846187 3.647265 1.101372 9 O 2.033598 5.586453 3.633787 3.472521 6.142858 10 C 3.073372 6.357016 4.738773 3.588013 7.061845 11 H 3.800282 6.793868 5.030884 4.377358 7.745131 12 H 2.912776 5.790000 4.606052 2.743921 6.563911 13 C 4.045219 7.570401 6.010662 4.407763 7.979505 14 H 4.586992 8.247619 6.416616 5.335144 8.616501 15 H 4.899657 8.209760 6.825043 4.849752 8.717526 16 H 3.856024 7.411905 6.058698 4.078172 7.545837 17 C 3.044154 6.360652 3.970948 4.856034 6.949679 18 H 3.918093 7.398210 5.059787 5.530624 7.910962 19 H 2.988428 6.240131 3.786971 5.101208 6.570203 20 C 3.740246 6.327499 3.825699 5.456197 7.309715 21 H 4.227679 6.701477 4.416502 5.554998 7.871075 22 H 4.662120 7.153572 4.546577 6.509384 8.081138 23 H 3.388965 5.424598 2.897346 5.147616 6.529258 24 O 2.018995 4.821028 3.524755 3.689478 4.229957 25 C 3.052420 6.074819 4.923769 4.218833 5.286403 26 H 3.034515 6.510169 5.122794 4.165786 6.022357 27 H 3.924605 6.810371 5.525249 5.290742 5.873013 28 C 3.070080 4.748772 3.687048 4.706148 3.764987 29 H 2.995406 3.769639 3.092832 4.438037 2.767766 30 H 3.868444 5.360049 4.683615 5.153387 3.988978 31 C 3.885956 5.638293 4.039934 5.893150 4.905146 32 H 4.797958 5.931266 4.602216 6.704487 5.014307 33 H 3.603524 5.349560 3.361983 5.790726 5.037744 34 H 4.367018 6.613125 4.882546 6.382961 5.855888 35 C 3.728543 6.186564 5.676562 4.063617 5.118617 36 H 4.640160 7.250683 6.697138 4.835009 6.170067 37 H 3.346298 5.658270 5.395916 3.133024 4.793825 38 H 4.231983 6.074714 5.859303 4.560174 4.673019 39 C 5.207057 2.110720 3.910507 4.817948 4.104349 40 H 6.058304 2.728234 4.448040 5.872669 4.584263 41 H 5.749900 2.728040 4.799662 4.910793 4.449036 42 H 5.058761 2.732928 3.773604 4.748495 4.841205 6 7 8 9 10 6 H 0.000000 7 H 1.752697 0.000000 8 H 1.740236 1.770798 0.000000 9 O 7.096818 6.517941 5.605987 0.000000 10 C 7.915245 7.594202 6.489770 1.462879 0.000000 11 H 8.620699 8.254987 7.282627 2.080444 1.093852 12 H 7.325418 7.226037 6.008910 2.037640 1.091629 13 C 8.793578 8.495546 7.251667 2.466525 1.519155 14 H 9.492425 9.024064 7.895719 2.785294 2.185167 15 H 9.467857 9.317799 7.995354 3.400364 2.142414 16 H 8.308063 8.067141 6.714749 2.729772 2.165572 17 C 7.982265 7.132983 6.507641 1.456059 2.468180 18 H 8.926048 8.104604 7.387734 2.074545 2.589387 19 H 7.633230 6.606816 6.121075 2.037243 3.326818 20 C 8.349564 7.473113 7.080549 2.478784 3.207371 21 H 8.861577 8.152414 7.646125 2.780878 2.992783 22 H 9.148127 8.127250 7.884366 3.409162 4.144862 23 H 7.566719 6.665685 6.431630 2.755136 3.663817 24 O 5.168096 4.322766 3.467032 3.167683 4.356368 25 C 6.087000 5.429006 4.352383 3.653900 4.567647 26 H 6.851300 6.256442 5.114844 3.014741 3.751816 27 H 6.678353 5.828743 4.986635 4.382878 5.383726 28 C 4.699643 3.499179 3.171920 4.436950 5.727306 29 H 3.755363 2.467961 2.371403 4.696003 5.957252 30 H 4.747930 3.701019 3.261268 5.235641 6.424915 31 C 5.885876 4.419858 4.521416 4.790138 6.206588 32 H 5.917269 4.313628 4.777102 5.841051 7.265652 33 H 6.092953 4.603758 4.796299 4.338853 5.799012 34 H 6.811634 5.423742 5.348094 4.898181 6.261848 35 C 5.690201 5.423166 4.047703 4.634223 5.273229 36 H 6.678345 6.474069 5.085394 5.229090 5.694986 37 H 5.309060 5.309198 3.724563 4.359944 4.810547 38 H 5.141259 4.870733 3.609782 5.442712 6.200405 39 C 4.364819 4.734470 4.776486 6.617112 7.088915 40 H 4.778127 5.029743 5.415238 7.465479 8.019988 41 H 4.482403 5.225170 5.056912 7.171523 7.486201 42 H 5.247284 5.462208 5.380614 6.175438 6.535261 11 12 13 14 15 11 H 0.000000 12 H 1.776297 0.000000 13 C 2.177133 2.170771 0.000000 14 H 2.541321 3.093325 1.094533 0.000000 15 H 2.510549 2.499676 1.094573 1.767184 0.000000 16 H 3.084479 2.510846 1.093630 1.779332 1.768590 17 C 2.567896 3.312968 3.215329 3.026029 4.161149 18 H 2.603211 3.623109 2.855004 2.323774 3.752299 19 H 3.610963 4.068588 3.920949 3.687220 4.956737 20 C 2.827644 3.895831 4.278443 4.143221 5.034874 21 H 2.277445 3.634799 4.122187 4.060135 4.672827 22 H 3.705218 4.927318 5.025797 4.682074 5.784696 23 H 3.410001 4.102745 4.918900 4.956740 5.690412 24 O 5.213136 4.448397 4.784188 5.075800 5.776435 25 C 5.541256 4.731988 4.520294 4.747184 5.472777 26 H 4.726226 4.057127 3.508063 3.679346 4.473318 27 H 6.293293 5.682127 5.236695 5.267411 6.223198 28 C 6.503679 5.801625 6.230163 6.455540 7.236332 29 H 6.680805 5.879820 6.667630 7.008672 7.623111 30 H 7.289077 6.451985 6.750062 6.993335 7.724919 31 C 6.827540 6.504780 6.706106 6.701939 7.777408 32 H 7.866819 7.522153 7.796538 7.794207 8.864506 33 H 6.275890 6.147745 6.475090 6.443606 7.540378 34 H 6.898523 6.693871 6.535728 6.389181 7.622406 35 C 6.335021 5.166179 5.134010 5.575155 5.906273 36 H 6.770229 5.650588 5.261260 5.634711 5.946936 37 H 5.884274 4.502320 4.789434 5.424374 5.452002 38 H 7.240607 6.039419 6.180904 6.617767 6.965681 39 C 7.276332 6.409096 8.451883 9.191309 8.905563 40 H 8.150477 7.402437 9.414966 10.103277 9.900815 41 H 7.717262 6.685197 8.783929 9.610819 9.140456 42 H 6.582393 5.888798 7.963306 8.678278 8.363328 16 17 18 19 20 16 H 0.000000 17 C 3.661017 0.000000 18 H 3.418161 1.094386 0.000000 19 H 4.118564 1.094440 1.764562 0.000000 20 C 4.912629 1.521053 2.184522 2.167416 0.000000 21 H 4.930061 2.179144 2.558024 3.086349 1.093477 22 H 5.679492 2.146850 2.501351 2.507373 1.094952 23 H 5.430547 2.165033 3.087903 2.499280 1.092831 24 O 4.267747 3.747957 4.405641 3.146245 4.818856 25 C 3.762777 4.273213 4.613534 3.738979 5.603907 26 H 2.763714 3.649030 3.805251 3.307976 5.088579 27 H 4.514675 4.703201 4.952167 3.984906 6.044694 28 C 5.728215 4.771855 5.503040 3.969992 5.637353 29 H 6.226577 5.134688 6.001157 4.440925 5.776397 30 H 6.100227 5.659219 6.290368 4.862042 6.639630 31 C 6.354486 4.653256 5.330336 3.650616 5.395240 32 H 7.427459 5.673465 6.368550 4.661235 6.290140 33 H 6.297679 4.017339 4.793777 3.036684 4.527285 34 H 6.154218 4.627898 5.100083 3.573265 5.551325 35 C 4.194532 5.535072 5.875096 5.140383 6.825493 36 H 4.227695 6.089826 6.252239 5.737525 7.477163 37 H 3.873392 5.485286 5.885210 5.274957 6.681361 38 H 5.268757 6.286605 6.723455 5.777865 7.495280 39 C 8.489607 7.371738 8.389583 7.496176 6.989324 40 H 9.477804 8.088089 9.134497 8.152379 7.586928 41 H 8.773149 8.069418 9.043658 8.249713 7.774054 42 H 8.132993 6.871464 7.856709 7.127206 6.341544 21 22 23 24 25 21 H 0.000000 22 H 1.764560 0.000000 23 H 1.778023 1.776140 0.000000 24 O 5.564611 5.466737 4.608292 0.000000 25 C 6.272860 6.210829 5.631099 1.451490 0.000000 26 H 5.653487 5.707541 5.302976 2.042303 1.094661 27 H 6.816740 6.488866 6.111937 2.070060 1.094720 28 C 6.507406 6.141863 5.247799 1.469873 2.447285 29 H 6.596296 6.351876 5.200582 2.068561 3.270838 30 H 7.486482 7.145391 6.304516 2.077031 2.465642 31 C 6.403290 5.635080 5.053989 2.455618 3.291972 32 H 7.318889 6.458662 5.857582 3.399255 4.197151 33 H 5.564201 4.713816 4.113471 2.725721 3.793607 34 H 6.564296 5.691033 5.418822 2.739628 3.121972 35 C 7.379841 7.542901 6.786426 2.469128 1.522909 36 H 7.986842 8.156713 7.564445 3.402661 2.152220 37 H 7.109081 7.516368 6.599250 2.713083 2.164011 38 H 8.120906 8.186016 7.333440 2.795642 2.183970 39 C 7.091056 7.825581 6.055712 6.653791 7.884233 40 H 7.729721 8.329700 6.587696 7.394547 8.690760 41 H 7.795166 8.671573 6.905984 7.205558 8.328150 42 H 6.319602 7.179787 5.443106 6.724624 7.947166 26 27 28 29 30 26 H 0.000000 27 H 1.767499 0.000000 28 C 3.311988 2.532294 0.000000 29 H 4.084218 3.554274 1.090625 0.000000 30 H 3.514452 2.365671 1.092106 1.762401 0.000000 31 C 3.945635 2.985116 1.518956 2.169738 2.186445 32 H 4.953425 3.793917 2.148244 2.513764 2.517166 33 H 4.229408 3.670759 2.155239 2.489283 3.082644 34 H 3.663269 2.514681 2.182069 3.090150 2.563758 35 C 2.165234 2.187311 3.210255 3.781527 2.834021 36 H 2.484174 2.533642 4.156798 4.823803 3.687013 37 H 2.517780 3.088893 3.642247 3.962280 3.459804 38 H 3.087127 2.545307 3.024045 3.493867 2.343823 39 C 8.144056 8.697958 6.757512 5.819886 7.433318 40 H 9.003529 9.434987 7.331694 6.341192 8.016669 41 H 8.581152 9.203540 7.382477 6.455348 7.960914 42 H 8.066064 8.787055 6.997875 6.154428 7.772136 31 32 33 34 35 31 C 0.000000 32 H 1.094561 0.000000 33 H 1.093457 1.768555 0.000000 34 H 1.094805 1.769536 1.784023 0.000000 35 C 4.405043 5.134616 5.020686 4.370610 0.000000 36 H 5.201220 5.924900 5.859967 4.976775 1.094862 37 H 4.962773 5.730846 5.417591 5.086441 1.094028 38 H 4.306616 4.831448 5.066711 4.385655 1.093463 39 C 7.534621 7.856843 7.072257 8.491246 7.998282 40 H 7.984122 8.185222 7.484147 8.990376 8.858685 41 H 8.302421 8.645181 7.923728 9.237170 8.259620 42 H 7.680040 8.107387 7.102405 8.575999 8.188544 36 37 38 39 40 36 H 0.000000 37 H 1.778257 0.000000 38 H 1.767804 1.771520 0.000000 39 C 9.016261 7.322018 8.003654 0.000000 40 H 9.903639 8.248110 8.791004 1.100333 0.000000 41 H 9.232435 7.487426 8.256121 1.099033 1.758917 42 H 9.177300 7.490701 8.332242 1.098711 1.754566 41 42 41 H 0.000000 42 H 1.758094 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 0.229068 -0.146549 -0.147239 2 12 0 -3.542876 -0.531244 -0.099271 3 17 0 -1.370247 -0.805674 1.453037 4 17 0 -0.414531 -0.676956 -2.301667 5 6 0 -3.497903 1.567717 -0.462367 6 1 0 -4.316224 1.866045 -1.134498 7 1 0 -3.628478 2.174274 0.447888 8 1 0 -2.585702 1.929679 -0.962260 9 8 0 2.010916 -1.080311 0.150457 10 6 0 2.604441 -1.964858 -0.852199 11 1 0 2.807983 -2.928441 -0.376184 12 1 0 1.823363 -2.102377 -1.602306 13 6 0 3.858022 -1.359270 -1.460173 14 1 0 4.652761 -1.215013 -0.721538 15 1 0 4.241211 -2.033211 -2.232868 16 1 0 3.637367 -0.398161 -1.933046 17 6 0 2.583394 -1.174540 1.485934 18 1 0 3.672289 -1.217592 1.385258 19 1 0 2.335969 -0.225006 1.970664 20 6 0 2.031452 -2.348486 2.280171 21 1 0 2.254024 -3.305567 1.800432 22 1 0 2.494897 -2.362269 3.272113 23 1 0 0.949276 -2.258821 2.403191 24 8 0 0.670996 1.789215 0.218626 25 6 0 1.705361 2.500351 -0.510208 26 1 0 2.517647 1.780694 -0.653619 27 1 0 2.081488 3.301966 0.133496 28 6 0 -0.209036 2.664998 1.005438 29 1 0 -1.212147 2.241146 0.945588 30 1 0 -0.229756 3.637967 0.509861 31 6 0 0.273094 2.749569 2.443363 32 1 0 -0.387703 3.411567 3.011845 33 1 0 0.239679 1.761179 2.909859 34 1 0 1.290232 3.148098 2.515482 35 6 0 1.209063 3.021043 -1.852527 36 1 0 2.038647 3.488486 -2.392908 37 1 0 0.813990 2.200846 -2.459233 38 1 0 0.421055 3.770419 -1.737895 39 6 0 -4.450605 -2.422430 -0.332897 40 1 0 -5.302191 -2.567787 0.348575 41 1 0 -4.839879 -2.580521 -1.348450 42 1 0 -3.761854 -3.255157 -0.134521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3384981 0.2415416 0.2116411 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 972.7524756272 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= 8733 LenP2D= 23552. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.44D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.011336 0.010683 -0.008167 Ang= -2.02 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.973011644 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8733 LenP2D= 23552. 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 0.002867450 -0.001560290 0.002208523 2 12 -0.001586275 -0.000915595 0.001826333 3 17 -0.001195719 0.001005488 -0.002732147 4 17 -0.001904925 0.000724070 0.001979947 5 6 0.001158518 0.000058202 -0.000109201 6 1 0.000437000 -0.000000598 -0.000370497 7 1 -0.000489167 0.000719650 0.000456184 8 1 -0.000225270 -0.000418756 -0.000774227 9 8 0.000049129 0.000688020 -0.001069845 10 6 -0.000150023 -0.000092188 -0.000310366 11 1 0.000274512 -0.000102576 0.000022032 12 1 -0.000137311 0.000111648 0.000237138 13 6 0.000075537 -0.000165844 -0.000040306 14 1 0.000126067 0.000160410 0.000013671 15 1 -0.000168570 -0.000021059 0.000086125 16 1 0.000236936 0.000021570 0.000301646 17 6 -0.000389198 0.000293604 -0.001256147 18 1 -0.000216844 -0.000382989 0.000166056 19 1 -0.000095845 0.000010750 0.000221690 20 6 -0.000113506 -0.000014548 0.000286336 21 1 0.000026132 -0.000168259 0.000184062 22 1 -0.000073353 0.000356055 -0.000068475 23 1 0.000101666 -0.000230182 0.000164408 24 8 0.001335155 0.002669947 -0.002052267 25 6 -0.002029630 -0.000394063 0.004080433 26 1 0.000384376 -0.000371632 -0.000945872 27 1 -0.000110171 -0.000000127 -0.000229629 28 6 0.000303521 -0.001323939 -0.001899841 29 1 -0.000297653 -0.001286415 0.000781673 30 1 -0.000224944 0.000628646 -0.000156773 31 6 0.000226660 -0.000008999 0.000695507 32 1 0.000245026 0.000046524 0.000038229 33 1 0.000009873 0.000082089 -0.000426223 34 1 -0.000134900 -0.000085812 0.000338045 35 6 0.000467921 -0.000621330 -0.000313000 36 1 -0.000297423 0.000009245 -0.000139427 37 1 -0.000191632 0.000206155 0.000194101 38 1 0.000143369 0.000083641 -0.000601370 39 6 0.001158733 0.000278436 -0.001220274 40 1 0.000506409 -0.000543162 0.000438018 41 1 0.000371686 0.000162077 -0.000009202 42 1 -0.000473318 0.000392137 0.000004931 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080433 RMS 0.000883506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004259966 RMS 0.000788800 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -3.03D-04 DEPred=-2.95D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 5.0510D-01 2.0724D+00 Trust test= 1.03D+00 RLast= 6.91D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00060 0.00453 0.00493 0.00497 0.00525 Eigenvalues --- 0.00549 0.00840 0.00866 0.00908 0.00956 Eigenvalues --- 0.00972 0.01212 0.01247 0.01346 0.01435 Eigenvalues --- 0.02265 0.02523 0.02846 0.03874 0.04230 Eigenvalues --- 0.04322 0.04422 0.04562 0.05028 0.05329 Eigenvalues --- 0.05339 0.05450 0.05501 0.05532 0.05544 Eigenvalues --- 0.05556 0.05772 0.05827 0.05848 0.05875 Eigenvalues --- 0.06243 0.07604 0.07975 0.08636 0.09503 Eigenvalues --- 0.09587 0.09602 0.09634 0.09673 0.10166 Eigenvalues --- 0.10359 0.11153 0.11452 0.12458 0.12697 Eigenvalues --- 0.12847 0.13061 0.13166 0.13438 0.13534 Eigenvalues --- 0.13824 0.14108 0.14494 0.15432 0.15943 Eigenvalues --- 0.15970 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16106 0.16245 0.17551 0.18942 Eigenvalues --- 0.21282 0.21963 0.21992 0.22482 0.23676 Eigenvalues --- 0.24117 0.24304 0.24686 0.25381 0.29565 Eigenvalues --- 0.30316 0.30458 0.30486 0.30815 0.31472 Eigenvalues --- 0.31917 0.33639 0.33668 0.33713 0.33730 Eigenvalues --- 0.34180 0.34188 0.34197 0.34232 0.34253 Eigenvalues --- 0.34264 0.34272 0.34296 0.34304 0.34326 Eigenvalues --- 0.34348 0.34364 0.34373 0.34394 0.34402 Eigenvalues --- 0.34423 0.34445 0.34565 0.34765 0.35104 Eigenvalues --- 0.36389 0.36561 0.36950 0.38830 0.80578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.72895908D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72863 0.22831 -0.43490 -0.40981 0.88776 Iteration 1 RMS(Cart)= 0.08430126 RMS(Int)= 0.00094578 Iteration 2 RMS(Cart)= 0.00203167 RMS(Int)= 0.00008503 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00008502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45316 0.00090 -0.01469 0.03289 0.01819 4.47135 R2 4.36568 0.00103 0.01702 -0.01990 -0.00288 4.36280 R3 3.84294 0.00031 0.00137 0.00104 0.00241 3.84535 R4 3.81535 -0.00069 0.00124 -0.00204 -0.00080 3.81455 R5 4.02627 0.00039 -0.00057 -0.00023 -0.00080 4.02547 R6 3.98868 0.00038 0.00264 -0.00098 0.00165 3.99034 R7 2.07905 0.00012 0.00135 0.00010 0.00145 2.08050 R8 2.08172 -0.00013 0.00015 0.00096 0.00097 2.08269 R9 2.08129 0.00014 0.00074 0.00048 0.00117 2.08246 R10 4.66377 0.00002 0.02427 -0.04731 -0.02299 4.64078 R11 4.48130 0.00088 0.06600 -0.09162 -0.02559 4.45571 R12 2.76444 0.00017 0.00070 -0.00071 -0.00001 2.76443 R13 2.75155 0.00061 0.00464 -0.00323 0.00142 2.75297 R14 2.06708 0.00003 -0.00024 0.00046 0.00023 2.06731 R15 2.06288 0.00004 0.00033 -0.00033 0.00000 2.06288 R16 2.87079 -0.00007 -0.00024 -0.00037 -0.00061 2.87018 R17 2.06837 -0.00008 0.00012 0.00007 0.00019 2.06855 R18 2.06844 0.00013 0.00022 -0.00002 0.00020 2.06864 R19 2.06666 0.00020 0.00060 0.00008 0.00068 2.06734 R20 2.06809 0.00026 0.00093 0.00028 0.00121 2.06930 R21 2.06819 -0.00010 -0.00049 0.00073 0.00024 2.06843 R22 2.87437 -0.00028 -0.00023 0.00153 0.00130 2.87567 R23 2.06637 0.00022 0.00028 0.00002 0.00030 2.06668 R24 2.06916 0.00010 0.00037 0.00013 0.00051 2.06967 R25 2.06515 0.00006 0.00035 0.00000 0.00036 2.06551 R26 2.74292 0.00175 0.00397 0.00171 0.00568 2.74860 R27 2.77766 -0.00060 -0.00119 -0.00016 -0.00135 2.77630 R28 2.06861 -0.00016 -0.00048 0.00084 0.00035 2.06896 R29 2.06872 0.00017 -0.00001 -0.00013 -0.00014 2.06859 R30 2.87788 -0.00082 -0.00178 0.00061 -0.00117 2.87671 R31 2.06098 0.00110 0.00089 0.00037 0.00126 2.06224 R32 2.06378 0.00047 0.00158 -0.00069 0.00089 2.06467 R33 2.87041 -0.00072 -0.00156 0.00065 -0.00091 2.86951 R34 2.06842 0.00015 0.00030 0.00000 0.00030 2.06872 R35 2.06633 0.00012 0.00021 0.00070 0.00091 2.06724 R36 2.06888 0.00009 0.00019 -0.00006 0.00013 2.06901 R37 2.06899 0.00015 0.00053 0.00009 0.00062 2.06961 R38 2.06741 -0.00013 -0.00005 0.00002 -0.00003 2.06739 R39 2.06635 0.00023 0.00071 0.00049 0.00120 2.06755 R40 2.07933 0.00015 -0.00031 0.00107 0.00075 2.08008 R41 2.07687 0.00011 0.00081 -0.00078 0.00004 2.07691 R42 2.07626 -0.00001 0.00074 -0.00075 -0.00002 2.07625 A1 1.96060 0.00426 -0.00446 0.03762 0.03341 1.99400 A2 1.94639 -0.00101 0.00667 -0.01899 -0.01248 1.93391 A3 1.86886 -0.00198 -0.00053 -0.00807 -0.00872 1.86014 A4 1.84959 -0.00054 0.00881 -0.01365 -0.00487 1.84472 A5 2.03767 -0.00058 -0.01078 0.01287 0.00206 2.03973 A6 1.79458 -0.00063 0.00128 -0.01651 -0.01543 1.77916 A7 2.63190 -0.00261 0.00117 -0.00912 -0.00796 2.62395 A8 1.93430 -0.00120 0.00128 -0.00181 -0.00049 1.93380 A9 1.98135 0.00112 -0.00740 0.00989 0.00245 1.98380 A10 2.00270 0.00083 0.00400 -0.00671 -0.00261 2.00009 A11 1.84143 -0.00034 -0.00024 -0.00361 -0.00380 1.83763 A12 1.82311 0.00078 0.00409 0.00166 0.00573 1.82884 A13 1.86738 -0.00129 -0.00128 0.00015 -0.00118 1.86620 A14 1.63635 0.00122 0.01902 -0.01813 0.00083 1.63718 A15 1.72919 0.00075 -0.00224 0.00422 0.00216 1.73135 A16 2.13271 -0.00074 -0.00435 0.00352 -0.00075 2.13196 A17 2.10421 0.00103 0.00320 -0.00016 0.00319 2.10741 A18 2.01528 -0.00029 -0.00306 0.00366 0.00070 2.01598 A19 1.88586 -0.00025 -0.00066 -0.00041 -0.00107 1.88480 A20 1.83055 0.00024 0.00397 -0.00347 0.00049 1.83104 A21 1.94772 0.00010 -0.00211 0.00135 -0.00076 1.94696 A22 1.89779 -0.00001 -0.00268 0.00389 0.00121 1.89900 A23 1.95171 0.00038 0.00191 0.00178 0.00369 1.95540 A24 1.94513 -0.00047 -0.00038 -0.00331 -0.00369 1.94144 A25 1.96235 0.00003 -0.00118 0.00431 0.00313 1.96548 A26 1.90282 0.00021 0.00164 -0.00282 -0.00118 1.90164 A27 1.93572 -0.00025 -0.00017 -0.00222 -0.00239 1.93333 A28 1.87900 -0.00004 0.00113 -0.00066 0.00047 1.87947 A29 1.89913 0.00011 -0.00047 0.00119 0.00073 1.89986 A30 1.88231 -0.00007 -0.00092 0.00010 -0.00083 1.88148 A31 1.88532 0.00020 -0.00186 0.00422 0.00236 1.88769 A32 1.83505 -0.00004 -0.00128 -0.00065 -0.00193 1.83312 A33 1.96730 -0.00040 -0.00024 0.00076 0.00052 1.96782 A34 1.87529 0.00003 0.00186 -0.00286 -0.00100 1.87429 A35 1.95921 -0.00015 -0.00016 -0.00243 -0.00259 1.95662 A36 1.93511 0.00040 0.00164 0.00098 0.00262 1.93773 A37 1.95258 -0.00004 0.00076 -0.00190 -0.00113 1.95145 A38 1.90622 -0.00042 -0.00274 0.00123 -0.00150 1.90471 A39 1.93348 0.00021 0.00137 0.00240 0.00378 1.93726 A40 1.87579 0.00027 0.00139 -0.00037 0.00102 1.87680 A41 1.89944 -0.00014 -0.00009 -0.00309 -0.00318 1.89626 A42 1.89461 0.00013 -0.00074 0.00174 0.00100 1.89561 A43 2.13498 -0.00270 0.00205 -0.01579 -0.01369 2.12130 A44 2.13792 -0.00070 -0.01993 0.02415 0.00422 2.14214 A45 1.98617 0.00346 0.01446 -0.00181 0.01280 1.99896 A46 1.84677 -0.00074 -0.00378 0.00178 -0.00202 1.84475 A47 1.88425 -0.00004 -0.00255 -0.00235 -0.00489 1.87936 A48 1.95828 0.00003 0.00017 0.00154 0.00171 1.95999 A49 1.87914 -0.00014 -0.00123 -0.00065 -0.00187 1.87727 A50 1.92957 0.00093 0.00837 -0.00292 0.00544 1.93501 A51 1.96047 -0.00011 -0.00139 0.00249 0.00111 1.96158 A52 1.86475 0.00097 -0.00682 0.00751 0.00070 1.86545 A53 1.87473 0.00010 -0.00181 -0.00038 -0.00219 1.87254 A54 1.92823 -0.00059 0.00486 -0.00449 0.00034 1.92857 A55 1.87956 -0.00033 -0.00032 0.00005 -0.00025 1.87931 A56 1.94499 0.00009 0.00533 -0.00193 0.00338 1.94837 A57 1.96708 -0.00016 -0.00186 -0.00019 -0.00205 1.96503 A58 0.74822 -0.00044 -0.00741 0.01176 0.00423 0.75245 A59 2.74430 -0.00123 0.01831 -0.04100 -0.02258 2.72172 A60 2.24969 -0.00001 0.00460 0.00423 0.00817 2.25786 A61 1.91104 -0.00028 -0.00309 0.00103 -0.00206 1.90898 A62 1.92180 0.00068 0.00432 -0.00014 0.00418 1.92598 A63 1.95791 -0.00053 -0.00176 -0.00004 -0.00179 1.95612 A64 1.88249 -0.00018 0.00023 -0.00158 -0.00135 1.88114 A65 1.88232 0.00035 0.00097 0.00066 0.00165 1.88397 A66 1.90639 -0.00003 -0.00070 0.00001 -0.00069 1.90569 A67 1.91143 -0.00037 -0.00168 -0.00128 -0.00295 1.90847 A68 1.92853 0.00057 0.00599 -0.00311 0.00289 1.93142 A69 1.95710 -0.00083 -0.00610 0.00152 -0.00458 1.95251 A70 1.89652 -0.00004 0.00057 -0.00045 0.00013 1.89665 A71 1.88094 0.00048 0.00134 0.00044 0.00179 1.88272 A72 1.88776 0.00022 -0.00007 0.00295 0.00287 1.89063 A73 1.96346 0.00127 -0.00180 0.00811 0.00631 1.96977 A74 1.96437 -0.00021 0.00446 -0.00715 -0.00270 1.96166 A75 1.97089 -0.00095 -0.00192 -0.00130 -0.00322 1.96767 A76 1.85372 -0.00067 -0.00073 -0.00202 -0.00275 1.85097 A77 1.84753 0.00019 0.00208 -0.00161 0.00047 1.84800 A78 1.85444 0.00037 -0.00217 0.00404 0.00186 1.85629 D1 2.06907 0.00231 0.04818 -0.05882 -0.01073 2.05834 D2 -0.79558 0.00235 0.06519 -0.09007 -0.02502 -0.82060 D3 -0.06950 -0.00197 0.04366 -0.08487 -0.04111 -0.11060 D4 -2.93414 -0.00193 0.06067 -0.11612 -0.05539 -2.98953 D5 -2.21704 -0.00076 0.05122 -0.08516 -0.03388 -2.25092 D6 1.20150 -0.00072 0.06823 -0.11641 -0.04817 1.15334 D7 3.05355 -0.00226 -0.04791 0.04912 0.00154 3.05508 D8 -0.33683 -0.00147 -0.06133 0.08212 0.02070 -0.31613 D9 -1.01531 0.00137 -0.06200 0.10294 0.04107 -0.97424 D10 1.87750 0.00215 -0.07542 0.13594 0.06024 1.93774 D11 1.00084 0.00001 -0.05580 0.08157 0.02593 1.02677 D12 -2.38954 0.00079 -0.06923 0.11457 0.04510 -2.34444 D13 -0.07043 -0.00031 -0.12632 0.13576 0.00940 -0.06102 D14 1.99822 -0.00084 -0.13068 0.13649 0.00584 2.00406 D15 -2.12988 -0.00100 -0.13536 0.13946 0.00412 -2.12576 D16 -1.38789 0.00015 -0.03333 0.04430 0.01097 -1.37693 D17 0.70552 0.00004 -0.03238 0.04237 0.00998 0.71550 D18 2.80524 -0.00033 -0.03337 0.04147 0.00810 2.81335 D19 1.55642 0.00129 0.00270 0.00250 0.00510 1.56152 D20 -2.60539 0.00023 -0.00022 0.00366 0.00335 -2.60203 D21 -0.67094 0.00042 0.00374 0.00403 0.00767 -0.66327 D22 -1.50215 -0.00162 -0.00555 -0.00216 -0.00782 -1.50997 D23 2.65973 -0.00114 -0.01249 0.00287 -0.00968 2.65004 D24 0.71264 -0.00059 -0.01346 0.00613 -0.00743 0.70521 D25 0.41796 0.00010 -0.00445 0.00128 -0.00337 0.41459 D26 1.80583 0.00078 -0.04479 0.10782 0.06321 1.86903 D27 -0.42272 -0.00006 0.00557 -0.00224 0.00333 -0.41940 D28 -3.05353 0.00165 -0.02163 0.06548 0.04374 -3.00979 D29 -2.18871 -0.00007 -0.01282 0.00612 -0.00661 -2.19533 D30 -0.16658 -0.00007 -0.01424 0.00868 -0.00547 -0.17205 D31 1.94185 -0.00044 -0.01339 0.00328 -0.01003 1.93182 D32 0.68905 0.00009 -0.02787 0.03532 0.00736 0.69642 D33 2.71118 0.00009 -0.02929 0.03789 0.00851 2.71969 D34 -1.46357 -0.00028 -0.02844 0.03248 0.00395 -1.45962 D35 -2.64288 -0.00018 -0.01713 0.02849 0.01141 -2.63147 D36 -0.64453 -0.00009 -0.01645 0.02679 0.01039 -0.63414 D37 1.46548 0.00014 -0.01541 0.02799 0.01264 1.47812 D38 0.75789 -0.00006 -0.00088 -0.00078 -0.00172 0.75617 D39 2.75624 0.00004 -0.00020 -0.00249 -0.00274 2.75350 D40 -1.41694 0.00027 0.00084 -0.00128 -0.00049 -1.41743 D41 1.10227 -0.00017 -0.03145 0.02280 -0.00866 1.09361 D42 -3.09860 -0.00006 -0.02969 0.02279 -0.00690 -3.10550 D43 -1.02854 -0.00016 -0.02990 0.01982 -0.01008 -1.03862 D44 -1.01249 -0.00019 -0.03045 0.02111 -0.00935 -1.02184 D45 1.06982 -0.00007 -0.02869 0.02110 -0.00759 1.06223 D46 3.13988 -0.00017 -0.02890 0.01813 -0.01077 3.12911 D47 -3.14078 -0.00011 -0.02808 0.01719 -0.01089 3.13151 D48 -1.05847 0.00000 -0.02632 0.01718 -0.00913 -1.06760 D49 1.01159 -0.00010 -0.02653 0.01421 -0.01232 0.99927 D50 1.07183 0.00001 0.01431 -0.00375 0.01056 1.08239 D51 -3.13690 0.00005 0.01473 -0.00458 0.01015 -3.12675 D52 -1.05093 0.00007 0.01293 -0.00018 0.01276 -1.03817 D53 -1.06195 0.00016 0.01706 -0.00805 0.00901 -1.05294 D54 1.01251 0.00021 0.01747 -0.00888 0.00860 1.02110 D55 3.09848 0.00023 0.01568 -0.00447 0.01120 3.10968 D56 3.12367 -0.00004 0.01364 -0.00342 0.01022 3.13389 D57 -1.08506 0.00000 0.01406 -0.00425 0.00981 -1.07525 D58 1.00092 0.00002 0.01226 0.00016 0.01242 1.01333 D59 -0.66988 -0.00017 -0.02007 0.03781 0.01793 -0.65195 D60 -2.67784 0.00036 -0.01566 0.03878 0.02331 -2.65453 D61 1.43580 0.00050 -0.01221 0.03627 0.02425 1.46005 D62 2.70069 -0.00043 -0.00257 0.00376 0.00100 2.70168 D63 0.69272 0.00010 0.00184 0.00473 0.00637 0.69910 D64 -1.47682 0.00024 0.00529 0.00221 0.00732 -1.46950 D65 -0.41258 -0.00045 0.01830 -0.05218 -0.03394 -0.44652 D66 -2.42533 -0.00059 0.02283 -0.05573 -0.03293 -2.45826 D67 1.70593 -0.00009 0.02330 -0.05247 -0.02919 1.67674 D68 2.49961 -0.00049 0.00457 -0.02399 -0.01941 2.48020 D69 0.48686 -0.00062 0.00910 -0.02754 -0.01840 0.46846 D70 -1.66507 -0.00012 0.00957 -0.02428 -0.01466 -1.67973 D71 -3.07491 -0.00008 -0.01779 0.00967 -0.00812 -3.08303 D72 -0.98634 -0.00001 -0.01440 0.00638 -0.00804 -0.99438 D73 1.12111 0.00010 -0.01449 0.00900 -0.00549 1.11563 D74 -1.01781 -0.00037 -0.01692 0.01096 -0.00595 -1.02376 D75 1.07076 -0.00030 -0.01353 0.00767 -0.00587 1.06489 D76 -3.10497 -0.00019 -0.01363 0.01029 -0.00332 -3.10829 D77 1.08167 0.00003 -0.01358 0.00978 -0.00380 1.07787 D78 -3.11295 0.00009 -0.01019 0.00649 -0.00371 -3.11667 D79 -1.00549 0.00020 -0.01029 0.00911 -0.00116 -1.00666 D80 -2.12510 -0.00018 -0.02723 0.03349 0.00624 -2.11886 D81 -1.09066 -0.00079 -0.05024 0.09369 0.04350 -1.04716 D82 -0.11560 0.00025 -0.03282 0.03678 0.00393 -0.11166 D83 0.91885 -0.00036 -0.05583 0.09698 0.04119 0.96004 D84 2.05023 -0.00013 -0.03188 0.03533 0.00339 2.05362 D85 3.08468 -0.00074 -0.05490 0.09552 0.04064 3.12532 D86 3.13311 -0.00051 -0.00687 -0.00001 -0.00687 3.12624 D87 -1.08311 -0.00049 -0.00588 -0.00140 -0.00726 -1.09037 D88 1.04396 -0.00042 -0.00493 -0.00151 -0.00642 1.03753 D89 -1.07983 0.00037 -0.00881 0.00522 -0.00361 -1.08343 D90 0.98714 0.00039 -0.00782 0.00384 -0.00400 0.98315 D91 3.11421 0.00046 -0.00687 0.00373 -0.00315 3.11105 D92 1.03573 -0.00011 -0.00669 0.00375 -0.00294 1.03280 D93 3.10271 -0.00010 -0.00570 0.00236 -0.00333 3.09938 D94 -1.05342 -0.00002 -0.00475 0.00225 -0.00249 -1.05591 Item Value Threshold Converged? Maximum Force 0.004260 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.430560 0.001800 NO RMS Displacement 0.085001 0.001200 NO Predicted change in Energy=-2.927423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.254060 -0.220494 0.273518 2 12 0 3.637225 -0.489665 -0.005280 3 17 0 1.297333 -0.845512 -1.400142 4 17 0 0.386403 -0.785176 2.418515 5 6 0 3.477586 1.583499 0.457530 6 1 0 4.295511 1.899549 1.123270 7 1 0 3.550362 2.240488 -0.424356 8 1 0 2.555632 1.864542 0.991759 9 8 0 -2.046802 -1.135855 -0.024632 10 6 0 -2.618245 -2.064840 0.950271 11 1 0 -2.842297 -3.002235 0.432714 12 1 0 -1.817870 -2.243321 1.670824 13 6 0 -3.846120 -1.479265 1.625754 14 1 0 -4.660190 -1.281735 0.921134 15 1 0 -4.216109 -2.191488 2.370181 16 1 0 -3.596369 -0.550333 2.146835 17 6 0 -2.663802 -1.153261 -1.344214 18 1 0 -3.750215 -1.191083 -1.212450 19 1 0 -2.421263 -0.180637 -1.783819 20 6 0 -2.152961 -2.289821 -2.217694 21 1 0 -2.381802 -3.268326 -1.786183 22 1 0 -2.642087 -2.238209 -3.196265 23 1 0 -1.072222 -2.216302 -2.363612 24 8 0 -0.713387 1.716394 -0.061328 25 6 0 -1.728456 2.403928 0.721288 26 1 0 -2.516617 1.664992 0.898682 27 1 0 -2.152351 3.194898 0.094444 28 6 0 0.119432 2.598629 -0.889880 29 1 0 1.133811 2.197349 -0.859506 30 1 0 0.135572 3.578237 -0.406323 31 6 0 -0.417013 2.657571 -2.309219 32 1 0 0.206842 3.331024 -2.905610 33 1 0 -0.377104 1.667348 -2.772430 34 1 0 -1.445800 3.030464 -2.345160 35 6 0 -1.179896 2.938120 2.036995 36 1 0 -1.994067 3.391915 2.612005 37 1 0 -0.741343 2.129461 2.629116 38 1 0 -0.413784 3.702994 1.878592 39 6 0 4.669134 -2.326683 0.133860 40 1 0 5.525353 -2.389411 -0.555025 41 1 0 5.074799 -2.503930 1.139810 42 1 0 4.031654 -3.190613 -0.099361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.910535 0.000000 3 Cl 2.366138 2.747246 0.000000 4 Cl 2.308695 4.065704 3.926268 0.000000 5 C 4.148907 2.130185 3.755601 4.360217 0.000000 6 H 5.090703 2.723107 4.784563 4.915946 1.100955 7 H 4.584440 2.763495 3.943564 5.219884 1.102113 8 H 3.571780 2.776009 3.827388 3.709742 1.101992 9 O 2.034871 5.720673 3.627612 3.465895 6.176263 10 C 3.073919 6.521132 4.726833 3.580670 7.121259 11 H 3.802946 6.963408 5.014714 4.391271 7.808360 12 H 2.913725 5.970151 4.592298 2.746644 6.645185 13 C 4.039300 7.722697 6.001067 4.361707 8.023836 14 H 4.578167 8.386460 6.408642 5.287421 8.639900 15 H 4.896799 8.379372 6.813591 4.812813 8.780757 16 H 3.845665 7.547196 6.051157 3.998930 7.579435 17 C 3.048601 6.475804 3.973465 4.857712 6.960802 18 H 3.920872 7.518212 5.062844 5.519083 7.920116 19 H 2.988477 6.321706 3.797002 5.089997 6.552269 20 C 3.754208 6.454579 3.828700 5.496068 7.339106 21 H 4.249581 6.864493 4.422114 5.613242 7.931386 22 H 4.670465 7.257379 4.548042 6.542845 8.087401 23 H 3.406919 5.542734 2.902091 5.200428 6.564913 24 O 2.018573 4.878285 3.521190 3.690123 4.225059 25 C 3.043342 6.139326 4.920846 4.186119 5.276888 26 H 3.010822 6.582512 5.112087 4.091545 6.010966 27 H 3.911583 6.863319 5.518970 5.261898 5.867251 28 C 3.072531 4.763921 3.675585 4.739924 3.758084 29 H 3.009302 3.770521 3.094840 4.494385 2.757657 30 H 3.878705 5.382401 4.680483 5.204036 3.986763 31 C 3.870445 5.625841 4.004622 5.903343 4.896573 32 H 4.788796 5.897212 4.571549 6.732136 5.006228 33 H 3.585650 5.331478 3.316833 5.791695 5.029741 34 H 4.341250 6.610862 4.841594 6.372494 5.847094 35 C 3.734148 6.255018 5.680356 4.057312 5.101161 36 H 4.641729 7.323135 6.699734 4.811670 6.152326 37 H 3.362823 5.742101 5.407549 3.132295 4.776319 38 H 4.242114 6.126830 5.862331 4.590804 4.653433 39 C 5.356620 2.111594 3.989495 5.092905 4.100497 40 H 6.228346 2.734279 4.579738 6.150148 4.582863 41 H 5.861849 2.726740 4.844683 5.154634 4.441134 42 H 5.227618 2.731216 3.829888 5.041198 4.838312 6 7 8 9 10 6 H 0.000000 7 H 1.751181 0.000000 8 H 1.745194 1.770934 0.000000 9 O 7.124345 6.548871 5.587291 0.000000 10 C 7.971596 7.647036 6.496981 1.462872 0.000000 11 H 8.686349 8.311847 7.289422 2.079748 1.093971 12 H 7.405175 7.301523 6.038475 2.038004 1.091629 13 C 8.829215 8.529213 7.250202 2.465614 1.518833 14 H 9.506103 9.034908 7.872237 2.783083 2.187154 15 H 9.525704 9.368560 8.012983 3.399321 2.141344 16 H 8.326547 8.091692 6.709168 2.731166 2.163846 17 C 7.990004 7.139993 6.465786 1.456808 2.469354 18 H 8.929798 8.105257 7.345684 2.077397 2.592714 19 H 7.608771 6.585612 6.054425 2.036517 3.326300 20 C 8.384251 7.501177 7.051962 2.480410 3.209846 21 H 8.930754 8.209274 7.644707 2.786166 2.998743 22 H 9.160224 8.129492 7.835074 3.410104 4.150227 23 H 7.609937 6.707606 6.408832 2.754633 3.659911 24 O 5.150328 4.311151 3.437648 3.148756 4.353108 25 C 6.058397 5.404178 4.326373 3.631501 4.562241 26 H 6.819864 6.236174 5.077025 2.986298 3.731573 27 H 6.656677 5.805256 4.973944 4.333676 5.349238 28 C 4.688403 3.480842 3.164572 4.403134 5.712177 29 H 3.743853 2.455796 2.357862 4.682261 5.959822 30 H 4.739488 3.667518 3.278425 5.208753 6.424031 31 C 5.879156 4.412113 4.512424 4.718647 6.145801 32 H 5.915929 4.304071 4.780886 5.773383 7.208626 33 H 6.087999 4.611608 4.775871 4.265705 5.728040 34 H 6.802326 5.410655 5.339088 4.806691 6.180342 35 C 5.647443 5.377758 4.024829 4.647483 5.317840 36 H 6.633422 6.425416 5.065355 5.239784 5.738217 37 H 5.262160 5.268278 3.690686 4.405552 4.892182 38 H 5.099057 4.812167 3.603305 5.450089 6.244144 39 C 4.356554 4.735220 4.771714 6.822535 7.337642 40 H 4.767008 5.035238 5.413677 7.693520 8.287910 41 H 4.471933 5.223028 5.044965 7.344709 7.707895 42 H 5.241583 5.462062 5.378083 6.416793 6.825705 11 12 13 14 15 11 H 0.000000 12 H 1.777165 0.000000 13 C 2.179551 2.167859 0.000000 14 H 2.550179 3.092809 1.094631 0.000000 15 H 2.509671 2.498667 1.094679 1.767652 0.000000 16 H 3.085233 2.501171 1.093991 1.780170 1.768431 17 C 2.570611 3.315763 3.213233 3.022230 4.157439 18 H 2.609819 3.626904 2.854409 2.321304 3.748748 19 H 3.612715 4.068576 3.916867 3.679943 4.951839 20 C 2.829732 3.903207 4.277369 4.141821 5.031386 21 H 2.281746 3.649596 4.121442 4.057975 4.669006 22 H 3.713935 4.936387 5.027680 4.684076 5.784899 23 H 3.401514 4.102853 4.914548 4.953432 5.682732 24 O 5.200173 4.460894 4.782521 5.052847 5.783843 25 C 5.527252 4.744105 4.514615 4.713714 5.479517 26 H 4.701723 4.044671 3.490353 3.643982 4.463857 27 H 6.244591 5.671956 5.202073 5.197395 6.200905 28 C 6.472308 5.809890 6.219585 6.417303 7.236720 29 H 6.671952 5.902080 6.670362 6.988931 7.636387 30 H 7.271472 6.482362 6.749929 6.955630 7.741823 31 C 6.740446 6.466985 6.660045 6.630072 7.735844 32 H 7.781505 7.491097 7.752332 7.720719 8.825791 33 H 6.176984 6.091933 6.424895 6.378427 7.488326 34 H 6.786770 6.639231 6.470499 6.292538 7.561603 35 C 6.373783 5.233395 5.176018 5.582540 5.970132 36 H 6.808374 5.716009 5.303884 5.640058 6.014178 37 H 5.964268 4.604179 4.865109 5.469078 5.550824 38 H 7.276560 6.113370 6.220986 6.617870 7.031660 39 C 7.547667 6.667116 8.686393 9.420616 9.163348 40 H 8.448002 7.674547 9.664817 10.351390 10.173106 41 H 7.964213 6.918004 8.992713 9.813847 9.377228 42 H 6.897085 6.184484 8.244032 8.957308 8.667322 16 17 18 19 20 16 H 0.000000 17 C 3.663418 0.000000 18 H 3.423306 1.095028 0.000000 19 H 4.119174 1.094566 1.764533 0.000000 20 C 4.915116 1.521741 2.183796 2.169998 0.000000 21 H 4.932676 2.179074 2.552776 3.087942 1.093638 22 H 5.684040 2.146551 2.501989 2.505468 1.095221 23 H 5.430554 2.168491 3.089967 2.509980 1.093020 24 O 4.280844 3.699302 4.358994 3.079374 4.772007 25 C 3.774777 4.218384 4.555321 3.665449 5.554197 26 H 2.762502 3.604829 3.759761 3.257491 5.048226 27 H 4.508243 4.608450 4.847470 3.872264 5.952154 28 C 5.739754 4.693558 5.425876 3.870216 5.551919 29 H 6.241991 5.087573 5.954809 4.375811 5.725578 30 H 6.122997 5.577025 6.204481 4.750161 6.553820 31 C 6.344712 4.527884 5.208193 3.514041 5.243909 32 H 7.420010 5.548636 6.242959 4.527373 6.134802 33 H 6.283387 3.901875 4.688501 2.927625 4.372709 34 H 6.133929 4.470903 4.941135 3.402617 5.368590 35 C 4.245080 5.511256 5.849422 5.085888 6.810330 36 H 4.280779 6.062906 6.222087 5.680571 7.458778 37 H 3.945259 5.500860 5.902283 5.256680 6.709269 38 H 5.318984 6.247581 6.681189 5.703141 7.464458 39 C 8.690572 7.571893 8.601603 7.652237 7.216103 40 H 9.689586 8.319444 9.375732 8.338904 7.856901 41 H 8.945379 8.238970 9.227002 8.374738 7.972402 42 H 8.378736 7.108416 8.111385 7.316931 6.599108 21 22 23 24 25 21 H 0.000000 22 H 1.765566 0.000000 23 H 1.776283 1.777151 0.000000 24 O 5.532284 5.402463 4.571145 0.000000 25 C 6.236084 6.142588 5.594084 1.454496 0.000000 26 H 5.618211 5.658561 5.271933 2.043502 1.094848 27 H 6.735182 6.370814 6.040680 2.069024 1.094648 28 C 6.440551 6.028300 5.174503 1.469157 2.459362 29 H 6.564441 6.276307 5.158414 2.068948 3.276303 30 H 7.424057 7.023547 6.234294 2.075141 2.474896 31 C 6.265000 5.450364 4.918017 2.454927 3.311826 32 H 7.176741 6.262366 5.718617 3.397616 4.214176 33 H 5.417784 4.534663 3.966492 2.732319 3.817692 34 H 6.392442 5.469406 5.260081 2.734794 3.142539 35 C 7.387911 7.504625 6.778274 2.472489 1.522289 36 H 7.990820 8.115062 7.553718 3.405029 2.149762 37 H 7.163943 7.524921 6.627403 2.722112 2.165533 38 H 8.118065 8.125110 7.312175 2.792782 2.180662 39 C 7.368105 8.034396 6.262007 6.734694 7.978278 40 H 8.050550 8.585225 6.843168 7.484868 8.787652 41 H 8.046530 8.855647 7.081142 7.263399 8.399197 42 H 6.632031 7.418672 5.667951 6.826095 8.071630 26 27 28 29 30 26 H 0.000000 27 H 1.766381 0.000000 28 C 3.319545 2.546651 0.000000 29 H 4.086594 3.564266 1.091290 0.000000 30 H 3.521030 2.373249 1.092575 1.763153 0.000000 31 C 3.960325 3.012925 1.518477 2.172218 2.184946 32 H 4.966440 3.818985 2.146442 2.516155 2.512495 33 H 4.249068 3.701876 2.158200 2.494603 3.084282 34 H 3.678814 2.545177 2.180430 3.091221 2.561227 35 C 2.168740 2.187489 3.220264 3.780436 2.847808 36 H 2.488131 2.530213 4.166458 4.823069 3.698700 37 H 2.522247 3.090414 3.652996 3.961224 3.475891 38 H 3.087974 2.542432 3.027932 3.487004 2.353336 39 C 8.255510 8.776222 6.782811 5.826848 7.464119 40 H 9.122758 9.515958 7.363196 6.357414 8.042678 41 H 8.664159 9.262890 7.396716 6.452184 7.986191 42 H 8.212967 8.891245 7.031765 6.164856 7.816074 31 32 33 34 35 31 C 0.000000 32 H 1.094722 0.000000 33 H 1.093937 1.768204 0.000000 34 H 1.094871 1.770781 1.784028 0.000000 35 C 4.421569 5.148472 5.038839 4.391186 0.000000 36 H 5.219655 5.940689 5.880547 5.000473 1.095190 37 H 4.977072 5.742474 5.433500 5.104066 1.094013 38 H 4.316327 4.838608 5.077125 4.399709 1.094099 39 C 7.528634 7.820491 7.061397 8.499235 8.096371 40 H 7.991304 8.156910 7.497544 9.009806 8.947710 41 H 8.288359 8.608665 7.901166 9.235407 8.339188 42 H 7.673029 8.064488 7.083942 8.587661 8.323799 36 37 38 39 40 36 H 0.000000 37 H 1.778595 0.000000 38 H 1.769734 1.773862 0.000000 39 C 9.123695 7.440214 8.076952 0.000000 40 H 9.999774 8.356461 8.849477 1.100731 0.000000 41 H 9.321867 7.583789 8.318428 1.099052 1.757436 42 H 9.326869 7.650443 8.437774 1.098703 1.755190 41 42 41 H 0.000000 42 H 1.759326 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 0.243275 -0.165743 -0.188938 2 12 0 -3.650941 -0.506421 -0.082620 3 17 0 -1.364272 -0.880172 1.393462 4 17 0 -0.299098 -0.655685 -2.378883 5 6 0 -3.508251 1.585561 -0.458039 6 1 0 -4.303588 1.914696 -1.144487 7 1 0 -3.628345 2.206191 0.444762 8 1 0 -2.570198 1.901739 -0.942264 9 8 0 2.037828 -1.063986 0.147873 10 6 0 2.664588 -1.944925 -0.837579 11 1 0 2.883403 -2.898308 -0.347728 12 1 0 1.897547 -2.107453 -1.597109 13 6 0 3.908791 -1.314160 -1.438369 14 1 0 4.689836 -1.131760 -0.693443 15 1 0 4.321133 -1.990729 -2.193718 16 1 0 3.664592 -0.369495 -1.933133 17 6 0 2.600550 -1.123561 1.490290 18 1 0 3.691933 -1.139200 1.402407 19 1 0 2.323511 -0.172861 1.956652 20 6 0 2.074070 -2.301391 2.297279 21 1 0 2.337195 -3.258500 1.838201 22 1 0 2.521802 -2.280616 3.296585 23 1 0 0.987162 -2.250554 2.400906 24 8 0 0.655081 1.763440 0.239205 25 6 0 1.689313 2.496955 -0.473450 26 1 0 2.496684 1.777960 -0.646338 27 1 0 2.073524 3.269223 0.200522 28 6 0 -0.226005 2.599334 1.065879 29 1 0 -1.231229 2.183757 0.977930 30 1 0 -0.239231 3.596806 0.620239 31 6 0 0.250845 2.610863 2.507494 32 1 0 -0.408391 3.250544 3.103004 33 1 0 0.209092 1.602709 2.930083 34 1 0 1.270723 2.998084 2.600505 35 6 0 1.185901 3.073771 -1.789209 36 1 0 2.014968 3.562464 -2.311959 37 1 0 0.785931 2.282238 -2.429806 38 1 0 0.400886 3.819771 -1.633364 39 6 0 -4.644490 -2.352455 -0.335303 40 1 0 -5.526960 -2.455559 0.314485 41 1 0 -5.005558 -2.496374 -1.363327 42 1 0 -4.002290 -3.214812 -0.109321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3415177 0.2340558 0.2086332 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 971.7377288828 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= 8740 LenP2D= 23555. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007990 0.003353 -0.001005 Ang= -1.00 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.973634490 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8740 LenP2D= 23555. 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 0.003731808 -0.002181458 0.000965978 2 12 -0.003073064 -0.001097666 0.001070132 3 17 0.000483393 0.001468317 -0.000527524 4 17 -0.001989133 0.000915235 0.001854940 5 6 0.001196466 0.000670996 -0.000415023 6 1 -0.000247625 -0.000322093 -0.000366016 7 1 -0.000718863 0.000342085 0.000595440 8 1 0.000454615 -0.000424549 -0.000747494 9 8 -0.000330012 0.000473082 -0.001432351 10 6 -0.000016056 0.000122273 -0.000741222 11 1 0.000051763 -0.000072293 0.000158854 12 1 -0.000118713 0.000082709 0.000116345 13 6 0.000012626 -0.000115089 0.000446289 14 1 0.000291799 0.000027875 -0.000056057 15 1 -0.000273957 0.000055389 0.000059771 16 1 0.000049335 -0.000182970 0.000151328 17 6 -0.000034275 0.000369021 -0.000896792 18 1 0.000184848 -0.000407943 0.000377693 19 1 0.000038028 -0.000275221 0.000143391 20 6 -0.000174623 -0.000026076 0.000474146 21 1 -0.000149261 -0.000119942 0.000096629 22 1 0.000045266 0.000185501 0.000073161 23 1 -0.000067515 0.000268739 0.000173651 24 8 0.000816965 0.001276292 -0.000701201 25 6 -0.000825121 -0.000352881 0.001903318 26 1 0.000766157 -0.000387100 -0.000703521 27 1 -0.000188333 0.000403242 -0.000004235 28 6 -0.000376189 -0.000638274 -0.000632851 29 1 -0.000815263 -0.001220008 0.000698825 30 1 -0.000113072 0.000599710 -0.000372645 31 6 0.000389878 -0.000043614 0.000241158 32 1 0.000018014 0.000091251 -0.000079490 33 1 0.000110346 0.000256166 -0.000039200 34 1 -0.000079559 0.000126043 0.000256696 35 6 0.000462592 -0.000236682 -0.000645556 36 1 0.000019440 0.000036943 -0.000092196 37 1 -0.000236083 0.000096559 -0.000074369 38 1 -0.000142086 -0.000204918 -0.000201976 39 6 0.001029204 0.000146234 -0.001887238 40 1 0.000064098 -0.000260717 0.000497610 41 1 0.000025091 0.000300000 0.000104799 42 1 -0.000272930 0.000255831 0.000156801 ------------------------------------------------------------------- Cartesian Forces: Max 0.003731808 RMS 0.000751376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003989744 RMS 0.000988343 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -6.23D-04 DEPred=-2.93D-04 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 8.4947D-01 6.1955D-01 Trust test= 2.13D+00 RLast= 2.07D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00063 0.00458 0.00486 0.00498 0.00508 Eigenvalues --- 0.00548 0.00745 0.00843 0.00868 0.00954 Eigenvalues --- 0.00976 0.01197 0.01237 0.01306 0.01392 Eigenvalues --- 0.02109 0.02462 0.02783 0.03763 0.04213 Eigenvalues --- 0.04324 0.04426 0.04556 0.04857 0.05319 Eigenvalues --- 0.05340 0.05429 0.05474 0.05531 0.05550 Eigenvalues --- 0.05559 0.05786 0.05826 0.05863 0.05873 Eigenvalues --- 0.06204 0.06898 0.07840 0.08326 0.08654 Eigenvalues --- 0.09501 0.09599 0.09637 0.09678 0.09687 Eigenvalues --- 0.10384 0.11086 0.11452 0.11683 0.12676 Eigenvalues --- 0.12736 0.12898 0.13122 0.13186 0.13551 Eigenvalues --- 0.13623 0.13831 0.14104 0.15384 0.15953 Eigenvalues --- 0.15955 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16118 0.16209 0.16568 0.19878 Eigenvalues --- 0.21303 0.21947 0.21985 0.22533 0.23169 Eigenvalues --- 0.24014 0.24310 0.24959 0.26073 0.27621 Eigenvalues --- 0.30284 0.30454 0.30492 0.30834 0.31079 Eigenvalues --- 0.31671 0.33653 0.33670 0.33719 0.33750 Eigenvalues --- 0.34186 0.34196 0.34214 0.34232 0.34255 Eigenvalues --- 0.34267 0.34270 0.34297 0.34318 0.34328 Eigenvalues --- 0.34356 0.34364 0.34380 0.34392 0.34402 Eigenvalues --- 0.34432 0.34446 0.34523 0.34592 0.35124 Eigenvalues --- 0.36008 0.36493 0.36867 0.41293 1.11782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.97455512D-04. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.92981 0.00000 0.00000 0.00150 0.06869 Iteration 1 RMS(Cart)= 0.24728097 RMS(Int)= 0.01018470 Iteration 2 RMS(Cart)= 0.02949577 RMS(Int)= 0.00098064 Iteration 3 RMS(Cart)= 0.00052463 RMS(Int)= 0.00097081 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00097081 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47135 0.00030 -0.00446 0.05772 0.05327 4.52462 R2 4.36280 0.00095 0.00277 -0.01952 -0.01675 4.34605 R3 3.84535 0.00038 -0.00025 0.00630 0.00604 3.85139 R4 3.81455 0.00010 0.00046 -0.00502 -0.00456 3.80999 R5 4.02547 0.00048 0.00020 -0.00006 0.00013 4.02560 R6 3.99034 -0.00005 0.00013 0.00224 0.00237 3.99271 R7 2.08050 -0.00050 -0.00017 0.00166 0.00149 2.08199 R8 2.08269 -0.00142 -0.00024 0.00218 0.00422 2.08691 R9 2.08246 -0.00098 -0.00028 0.00166 0.00363 2.08609 R10 4.64078 -0.00115 0.00512 -0.07317 -0.06915 4.57163 R11 4.45571 -0.00023 0.01178 -0.10998 -0.09921 4.35650 R12 2.76443 0.00016 0.00009 -0.00056 -0.00047 2.76396 R13 2.75297 -0.00036 0.00019 -0.00031 -0.00012 2.75285 R14 2.06731 -0.00003 -0.00006 0.00035 0.00029 2.06760 R15 2.06288 -0.00002 0.00005 -0.00038 -0.00034 2.06254 R16 2.87018 0.00012 0.00009 -0.00117 -0.00108 2.86910 R17 2.06855 -0.00018 -0.00005 0.00037 0.00031 2.06886 R18 2.06864 0.00010 0.00000 0.00014 0.00014 2.06879 R19 2.06734 -0.00007 -0.00006 0.00073 0.00067 2.06801 R20 2.06930 -0.00012 -0.00014 0.00193 0.00179 2.07110 R21 2.06843 -0.00030 -0.00012 0.00032 0.00020 2.06863 R22 2.87567 -0.00082 -0.00040 0.00322 0.00283 2.87850 R23 2.06668 0.00018 0.00002 0.00029 0.00031 2.06699 R24 2.06967 -0.00008 -0.00006 0.00073 0.00067 2.07034 R25 2.06551 -0.00007 -0.00005 0.00030 0.00025 2.06575 R26 2.74860 -0.00011 -0.00055 0.00924 0.00869 2.75729 R27 2.77630 -0.00156 -0.00001 -0.00422 -0.00423 2.77208 R28 2.06896 -0.00040 -0.00017 0.00070 0.00053 2.06950 R29 2.06859 0.00037 0.00008 -0.00008 0.00000 2.06859 R30 2.87671 -0.00095 -0.00014 -0.00235 -0.00249 2.87422 R31 2.06224 -0.00161 -0.00022 0.00204 0.00182 2.06406 R32 2.06467 0.00037 0.00006 0.00117 0.00123 2.06589 R33 2.86951 -0.00048 -0.00011 0.00120 0.00109 2.87060 R34 2.06872 0.00011 0.00000 0.00042 0.00042 2.06914 R35 2.06724 -0.00021 -0.00016 0.00164 0.00148 2.06872 R36 2.06901 0.00011 0.00001 0.00038 0.00039 2.06939 R37 2.06961 -0.00005 -0.00006 0.00083 0.00078 2.07038 R38 2.06739 -0.00021 -0.00003 -0.00026 -0.00029 2.06709 R39 2.06755 -0.00021 -0.00017 0.00149 0.00132 2.06887 R40 2.08008 -0.00025 -0.00017 0.00088 0.00071 2.08079 R41 2.07691 0.00006 0.00007 0.00002 0.00010 2.07701 R42 2.07625 -0.00008 0.00005 -0.00042 -0.00037 2.07587 A1 1.99400 0.00255 -0.00419 0.10490 0.10084 2.09485 A2 1.93391 0.00115 0.00234 -0.03596 -0.03481 1.89910 A3 1.86014 -0.00168 0.00101 -0.02398 -0.02465 1.83549 A4 1.84472 -0.00039 0.00122 -0.02316 -0.02227 1.82244 A5 2.03973 -0.00193 -0.00154 0.00222 -0.00045 2.03928 A6 1.77916 0.00025 0.00190 -0.04432 -0.04370 1.73545 A7 2.62395 -0.00065 0.00100 -0.02153 -0.02052 2.60342 A8 1.93380 0.00140 0.00052 0.00416 0.00479 1.93859 A9 1.98380 -0.00031 -0.00075 0.00563 0.00429 1.98809 A10 2.00009 -0.00170 0.00022 -0.00954 -0.00980 1.99029 A11 1.83763 -0.00031 0.00042 -0.00382 -0.00349 1.83414 A12 1.82884 0.00039 0.00002 0.00926 0.00914 1.83798 A13 1.86620 0.00067 -0.00037 -0.00518 -0.00431 1.86190 A14 1.63718 -0.00023 0.00208 -0.01326 -0.01237 1.62481 A15 1.73135 -0.00079 -0.00128 0.00542 0.00271 1.73406 A16 2.13196 -0.00055 -0.00051 0.00069 -0.00016 2.13179 A17 2.10741 0.00101 -0.00002 0.00833 0.00802 2.11543 A18 2.01598 -0.00046 -0.00052 0.00271 0.00186 2.01784 A19 1.88480 -0.00017 0.00013 -0.00204 -0.00192 1.88288 A20 1.83104 0.00004 0.00030 0.00025 0.00053 1.83157 A21 1.94696 0.00043 0.00007 -0.00084 -0.00078 1.94617 A22 1.89900 0.00006 -0.00051 0.00529 0.00479 1.90379 A23 1.95540 0.00003 -0.00032 0.00614 0.00583 1.96123 A24 1.94144 -0.00039 0.00036 -0.00890 -0.00855 1.93289 A25 1.96548 -0.00033 -0.00074 0.00736 0.00662 1.97210 A26 1.90164 0.00042 0.00053 -0.00387 -0.00334 1.89830 A27 1.93333 -0.00004 0.00032 -0.00493 -0.00462 1.92872 A28 1.87947 -0.00003 0.00004 0.00022 0.00026 1.87973 A29 1.89986 0.00015 -0.00014 0.00229 0.00215 1.90202 A30 1.88148 -0.00017 0.00001 -0.00129 -0.00130 1.88018 A31 1.88769 -0.00003 -0.00078 0.00520 0.00443 1.89212 A32 1.83312 0.00018 0.00033 -0.00362 -0.00330 1.82982 A33 1.96782 -0.00051 -0.00034 0.00320 0.00286 1.97068 A34 1.87429 0.00012 0.00058 -0.00262 -0.00203 1.87227 A35 1.95662 0.00008 0.00028 -0.00665 -0.00637 1.95026 A36 1.93773 0.00019 -0.00006 0.00450 0.00444 1.94217 A37 1.95145 0.00001 0.00027 -0.00339 -0.00312 1.94833 A38 1.90471 -0.00013 -0.00008 -0.00024 -0.00033 1.90439 A39 1.93726 -0.00042 -0.00062 0.00736 0.00674 1.94400 A40 1.87680 0.00012 0.00005 0.00051 0.00056 1.87736 A41 1.89626 0.00024 0.00060 -0.00617 -0.00557 1.89070 A42 1.89561 0.00020 -0.00022 0.00187 0.00164 1.89725 A43 2.12130 -0.00131 0.00219 -0.03968 -0.03797 2.08333 A44 2.14214 -0.00194 -0.00265 0.03709 0.03427 2.17641 A45 1.99896 0.00317 -0.00027 0.01231 0.01177 2.01073 A46 1.84475 -0.00059 -0.00048 -0.00262 -0.00312 1.84163 A47 1.87936 0.00050 0.00072 -0.00816 -0.00744 1.87192 A48 1.95999 -0.00058 -0.00043 0.00193 0.00150 1.96149 A49 1.87727 -0.00002 0.00029 -0.00230 -0.00204 1.87523 A50 1.93501 0.00085 0.00032 0.00689 0.00720 1.94221 A51 1.96158 -0.00016 -0.00038 0.00339 0.00300 1.96458 A52 1.86545 -0.00235 -0.00109 0.01761 0.01651 1.88196 A53 1.87254 0.00018 0.00061 -0.00617 -0.00559 1.86695 A54 1.92857 0.00215 0.00046 -0.00059 -0.00019 1.92838 A55 1.87931 0.00268 0.00030 -0.00146 -0.00116 1.87815 A56 1.94837 -0.00149 -0.00016 -0.00002 -0.00023 1.94814 A57 1.96503 -0.00117 -0.00014 -0.00829 -0.00845 1.95658 A58 0.75245 -0.00013 -0.00157 0.01471 0.01478 0.76723 A59 2.72172 0.00265 0.00587 -0.08504 -0.07800 2.64372 A60 2.25786 0.00158 -0.00061 0.03091 0.04199 2.29985 A61 1.90898 0.00008 0.00005 -0.00189 -0.00184 1.90714 A62 1.92598 0.00021 -0.00016 0.00768 0.00751 1.93350 A63 1.95612 -0.00042 -0.00003 -0.00155 -0.00158 1.95454 A64 1.88114 -0.00011 0.00020 -0.00401 -0.00380 1.87734 A65 1.88397 0.00009 -0.00017 0.00094 0.00076 1.88473 A66 1.90569 0.00015 0.00013 -0.00145 -0.00133 1.90437 A67 1.90847 -0.00002 0.00031 -0.00359 -0.00329 1.90518 A68 1.93142 0.00002 0.00018 -0.00027 -0.00009 1.93134 A69 1.95251 -0.00033 0.00004 -0.00613 -0.00610 1.94641 A70 1.89665 0.00002 0.00005 -0.00031 -0.00026 1.89639 A71 1.88272 0.00014 -0.00014 0.00279 0.00263 1.88536 A72 1.89063 0.00018 -0.00045 0.00779 0.00734 1.89797 A73 1.96977 0.00087 -0.00072 0.01596 0.01525 1.98501 A74 1.96166 -0.00060 0.00065 -0.01083 -0.01019 1.95147 A75 1.96767 -0.00046 0.00008 -0.00540 -0.00535 1.96233 A76 1.85097 -0.00023 0.00010 -0.00554 -0.00542 1.84556 A77 1.84800 0.00023 0.00030 0.00173 0.00202 1.85002 A78 1.85629 0.00022 -0.00040 0.00415 0.00372 1.86002 D1 2.05834 0.00151 0.00731 -0.05490 -0.04827 2.01006 D2 -0.82060 0.00160 0.01176 -0.10961 -0.09859 -0.91918 D3 -0.11060 -0.00205 0.01025 -0.14689 -0.13606 -0.24666 D4 -2.98953 -0.00196 0.01470 -0.20160 -0.18637 3.10728 D5 -2.25092 0.00017 0.01052 -0.11863 -0.10793 -2.35885 D6 1.15334 0.00026 0.01496 -0.17333 -0.15825 0.99509 D7 3.05508 0.00196 -0.00545 0.05629 0.05138 3.10646 D8 -0.31613 0.00195 -0.00907 0.11067 0.10185 -0.21427 D9 -0.97424 0.00242 -0.01138 0.18082 0.16956 -0.80468 D10 1.93774 0.00241 -0.01500 0.23519 0.22003 2.15777 D11 1.02677 0.00121 -0.00940 0.12474 0.11511 1.14188 D12 -2.34444 0.00120 -0.01301 0.17912 0.16558 -2.17885 D13 -0.06102 -0.00074 -0.02093 0.11395 0.09300 0.03197 D14 2.00406 -0.00036 -0.02054 0.11575 0.09479 2.09885 D15 -2.12576 -0.00110 -0.02149 0.10545 0.08440 -2.04136 D16 -1.37693 0.00020 -0.00524 0.05865 0.05343 -1.32350 D17 0.71550 0.00009 -0.00517 0.05506 0.04984 0.76534 D18 2.81335 -0.00039 -0.00517 0.04873 0.04358 2.85693 D19 1.56152 -0.00272 -0.00263 -0.00374 -0.00629 1.55523 D20 -2.60203 -0.00138 -0.00215 0.00213 -0.00020 -2.60224 D21 -0.66327 -0.00080 -0.00210 0.00876 0.00679 -0.65648 D22 -1.50997 0.00171 0.00176 0.00320 0.00473 -1.50524 D23 2.65004 0.00069 0.00096 -0.00283 -0.00179 2.64825 D24 0.70521 0.00060 0.00064 -0.00045 -0.00005 0.70516 D25 0.41459 0.00024 0.00076 0.00006 0.00055 0.41514 D26 1.86903 0.00079 -0.01580 0.23513 0.21878 2.08782 D27 -0.41940 -0.00009 -0.00062 -0.00096 -0.00121 -0.42061 D28 -3.00979 -0.00291 -0.01060 0.14863 0.13819 -2.87160 D29 -2.19533 -0.00010 -0.00085 -0.01609 -0.01688 -2.21221 D30 -0.17205 -0.00009 -0.00124 -0.01084 -0.01201 -0.18406 D31 1.93182 -0.00030 -0.00059 -0.02186 -0.02238 1.90944 D32 0.69642 0.00002 -0.00499 0.03676 0.03170 0.72812 D33 2.71969 0.00003 -0.00538 0.04202 0.03657 2.75627 D34 -1.45962 -0.00018 -0.00473 0.03100 0.02620 -1.43342 D35 -2.63147 -0.00021 -0.00363 0.04682 0.04325 -2.58822 D36 -0.63414 0.00000 -0.00316 0.04439 0.04129 -0.59284 D37 1.47812 0.00006 -0.00320 0.04934 0.04620 1.52431 D38 0.75617 -0.00009 0.00054 -0.00406 -0.00358 0.75259 D39 2.75350 0.00012 0.00101 -0.00649 -0.00554 2.74797 D40 -1.41743 0.00018 0.00097 -0.00154 -0.00063 -1.41806 D41 1.09361 -0.00012 -0.00250 -0.00335 -0.00585 1.08776 D42 -3.10550 -0.00008 -0.00256 -0.00104 -0.00361 -3.10911 D43 -1.03862 -0.00005 -0.00202 -0.00794 -0.00996 -1.04858 D44 -1.02184 -0.00023 -0.00249 -0.00446 -0.00695 -1.02879 D45 1.06223 -0.00019 -0.00255 -0.00215 -0.00471 1.05752 D46 3.12911 -0.00016 -0.00201 -0.00905 -0.01106 3.11805 D47 3.13151 -0.00005 -0.00185 -0.00925 -0.01109 3.12041 D48 -1.06760 -0.00001 -0.00192 -0.00694 -0.00886 -1.07646 D49 0.99927 0.00002 -0.00138 -0.01384 -0.01520 0.98407 D50 1.08239 -0.00011 -0.00019 0.00990 0.00971 1.09210 D51 -3.12675 -0.00003 0.00000 0.00829 0.00827 -3.11848 D52 -1.03817 -0.00013 -0.00070 0.01499 0.01429 -1.02389 D53 -1.05294 0.00025 0.00087 0.00569 0.00656 -1.04638 D54 1.02110 0.00032 0.00106 0.00407 0.00512 1.02623 D55 3.10968 0.00023 0.00036 0.01077 0.01114 3.12082 D56 3.13389 -0.00008 -0.00003 0.01043 0.01041 -3.13888 D57 -1.07525 -0.00001 0.00016 0.00881 0.00897 -1.06627 D58 1.01333 -0.00010 -0.00054 0.01552 0.01499 1.02832 D59 -0.65195 -0.00040 -0.00422 0.05543 0.05079 -0.60116 D60 -2.65453 -0.00031 -0.00465 0.06304 0.05795 -2.59658 D61 1.46005 -0.00007 -0.00439 0.06327 0.05844 1.51850 D62 2.70168 0.00019 -0.00049 0.00143 0.00138 2.70306 D63 0.69910 0.00028 -0.00092 0.00903 0.00854 0.70764 D64 -1.46950 0.00052 -0.00065 0.00927 0.00904 -1.46047 D65 -0.44652 0.00399 0.00820 -0.06116 -0.05355 -0.50007 D66 -2.45826 0.00196 0.00810 -0.06508 -0.05753 -2.51579 D67 1.67674 0.00196 0.00759 -0.05050 -0.04346 1.63328 D68 2.48020 0.00349 0.00523 -0.01693 -0.01116 2.46904 D69 0.46846 0.00146 0.00513 -0.02085 -0.01514 0.45331 D70 -1.67973 0.00146 0.00462 -0.00627 -0.00107 -1.68080 D71 -3.08303 0.00014 -0.00078 -0.01236 -0.01314 -3.09617 D72 -0.99438 0.00016 -0.00040 -0.01519 -0.01559 -1.00998 D73 1.11563 0.00018 -0.00083 -0.00962 -0.01046 1.10517 D74 -1.02376 -0.00042 -0.00146 -0.00982 -0.01127 -1.03503 D75 1.06489 -0.00040 -0.00108 -0.01264 -0.01372 1.05116 D76 -3.10829 -0.00038 -0.00151 -0.00707 -0.00859 -3.11688 D77 1.07787 0.00003 -0.00112 -0.00561 -0.00672 1.07115 D78 -3.11667 0.00006 -0.00075 -0.00843 -0.00917 -3.12584 D79 -1.00666 0.00008 -0.00117 -0.00286 -0.00403 -1.01069 D80 -2.11886 -0.00058 -0.00938 0.01508 0.00788 -2.11098 D81 -1.04716 0.00166 -0.01906 0.14082 0.11960 -0.92756 D82 -0.11166 -0.00024 -0.00908 0.01593 0.00903 -0.10263 D83 0.96004 0.00200 -0.01875 0.14167 0.12075 1.08079 D84 2.05362 -0.00082 -0.00915 0.00448 -0.00253 2.05109 D85 3.12532 0.00142 -0.01883 0.13021 0.10919 -3.04867 D86 3.12624 0.00107 0.00028 -0.01718 -0.01689 3.10935 D87 -1.09037 0.00111 0.00046 -0.01863 -0.01816 -1.10853 D88 1.03753 0.00117 0.00048 -0.01611 -0.01562 1.02192 D89 -1.08343 -0.00143 -0.00089 0.00450 0.00361 -1.07983 D90 0.98315 -0.00139 -0.00071 0.00305 0.00233 0.98548 D91 3.11105 -0.00133 -0.00068 0.00557 0.00488 3.11593 D92 1.03280 0.00013 -0.00072 -0.00334 -0.00406 1.02873 D93 3.09938 0.00017 -0.00054 -0.00479 -0.00534 3.09404 D94 -1.05591 0.00023 -0.00052 -0.00228 -0.00279 -1.05870 Item Value Threshold Converged? Maximum Force 0.003990 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 1.099943 0.001800 NO RMS Displacement 0.261604 0.001200 NO Predicted change in Energy=-8.843140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.343807 -0.302010 0.573382 2 12 0 3.909296 -0.425069 -0.211129 3 17 0 1.322752 -1.069257 -0.965028 4 17 0 -0.129364 -0.748200 2.819302 5 6 0 3.516641 1.560377 0.453562 6 1 0 4.290732 1.902319 1.159039 7 1 0 3.513901 2.311181 -0.356293 8 1 0 2.560242 1.672981 0.993234 9 8 0 -2.137850 -1.122738 0.061965 10 6 0 -2.841029 -2.062104 0.935123 11 1 0 -3.066354 -2.959424 0.351040 12 1 0 -2.120162 -2.315425 1.714509 13 6 0 -4.086587 -1.436704 1.537267 14 1 0 -4.827117 -1.148343 0.784246 15 1 0 -4.557811 -2.164169 2.206022 16 1 0 -3.824166 -0.557275 2.133366 17 6 0 -2.659796 -1.011398 -1.293498 18 1 0 -3.753973 -0.976522 -1.241294 19 1 0 -2.319799 -0.032148 -1.645324 20 6 0 -2.173902 -2.127171 -2.209581 21 1 0 -2.512786 -3.108320 -1.864753 22 1 0 -2.582665 -1.970359 -3.213876 23 1 0 -1.082761 -2.143382 -2.273804 24 8 0 -0.697389 1.614181 0.055604 25 6 0 -1.711000 2.375276 0.778298 26 1 0 -2.493691 1.652854 1.032879 27 1 0 -2.143040 3.092171 0.072847 28 6 0 0.134113 2.397617 -0.864553 29 1 0 1.154800 2.013800 -0.802114 30 1 0 0.143511 3.424710 -0.490211 31 6 0 -0.411237 2.309947 -2.279628 32 1 0 0.203732 2.927139 -2.942793 33 1 0 -0.366178 1.280834 -2.650181 34 1 0 -1.443630 2.669380 -2.344141 35 6 0 -1.152843 3.046297 2.023907 36 1 0 -1.964489 3.562146 2.548761 37 1 0 -0.715547 2.304680 2.698668 38 1 0 -0.387422 3.787437 1.772071 39 6 0 5.117043 -2.157165 -0.138144 40 1 0 6.067027 -2.058437 -0.686068 41 1 0 5.393308 -2.419225 0.892890 42 1 0 4.613718 -3.037279 -0.560963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.326603 0.000000 3 Cl 2.394325 2.770118 0.000000 4 Cl 2.299833 5.059517 4.066064 0.000000 5 C 4.287879 2.130256 3.706821 4.921343 0.000000 6 H 5.165367 2.727561 4.706466 5.414700 1.101743 7 H 4.751313 2.768479 4.074194 5.719930 1.104345 8 H 3.537000 2.769883 3.589713 4.053471 1.103913 9 O 2.038070 6.093382 3.610172 3.431793 6.271022 10 C 3.076508 7.039934 4.683310 3.553815 7.333092 11 H 3.810977 7.443030 4.956715 4.428063 7.985921 12 H 2.917438 6.605747 4.537236 2.764061 6.955960 13 C 4.028028 8.247087 5.971386 4.216309 8.244149 14 H 4.567364 8.822631 6.394303 5.135217 8.778657 15 H 4.887839 8.975466 6.770185 4.689586 9.063119 16 H 3.822513 8.082115 6.029339 3.762781 7.822636 17 C 3.058149 6.683433 3.996490 4.836060 6.914811 18 H 3.921383 7.751841 5.085083 5.447785 7.884810 19 H 2.983291 6.404134 3.847932 5.024303 6.403553 20 C 3.798071 6.625426 3.859364 5.601015 7.285096 21 H 4.303992 7.153842 4.436061 5.761184 7.970277 22 H 4.705230 7.317785 4.595823 6.626583 7.944667 23 H 3.470327 5.668144 2.941621 5.366119 6.504679 24 O 2.016160 5.044923 3.510485 3.679881 4.233122 25 C 3.013149 6.356778 4.909954 4.052576 5.300731 26 H 2.941876 6.845697 5.095759 3.813976 6.038895 27 H 3.874047 7.005883 5.514198 5.132870 5.875655 28 C 3.095812 4.758838 3.666358 4.851431 3.725573 29 H 3.082335 3.726204 3.091923 4.732059 2.713044 30 H 3.906040 5.392571 4.670310 5.332966 3.967928 31 C 3.868660 5.515978 4.019193 5.952378 4.843594 32 H 4.805277 5.694778 4.597276 6.842574 4.937473 33 H 3.591275 5.209488 3.348904 5.838520 4.978719 34 H 4.307054 6.540580 4.851004 6.329953 5.801838 35 C 3.737610 6.532306 5.656862 4.009785 5.145680 36 H 4.632541 7.616839 6.678515 4.692543 6.199978 37 H 3.383765 6.107997 5.381522 3.110987 4.848289 38 H 4.261729 6.335620 5.831285 4.662113 4.684012 39 C 5.811089 2.112850 4.032856 6.185181 4.090418 40 H 6.765356 2.747591 4.854321 7.238757 4.571546 41 H 6.123657 2.719891 4.673724 6.083034 4.421778 42 H 5.774556 2.728045 3.855753 6.258027 4.834385 6 7 8 9 10 6 H 0.000000 7 H 1.751246 0.000000 8 H 1.753477 1.771436 0.000000 9 O 7.188964 6.626389 5.545753 0.000000 10 C 8.162646 7.821670 6.567188 1.462626 0.000000 11 H 8.855288 8.460459 7.316432 2.078245 1.094124 12 H 7.693989 7.578679 6.191429 2.038067 1.091451 13 C 9.026162 8.683296 7.358427 2.464278 1.518261 14 H 9.621964 9.101743 7.910539 2.784691 2.191408 15 H 9.794345 9.578452 8.176873 3.396729 2.138443 16 H 8.535249 8.262788 6.858178 2.730222 2.160290 17 C 7.925561 7.073360 6.299510 1.456744 2.470542 18 H 8.875055 8.025847 7.202937 2.081278 2.597834 19 H 7.436782 6.417543 5.803814 2.034042 3.324320 20 C 8.329219 7.448809 6.863767 2.483971 3.215347 21 H 8.974279 8.244235 7.534225 2.792017 3.006928 22 H 9.020177 7.979066 7.577809 3.412837 4.158048 23 H 7.551591 6.682012 6.205613 2.758758 3.659963 24 O 5.116829 4.288407 3.390394 3.092845 4.345551 25 C 6.032365 5.347055 4.333927 3.596031 4.581692 26 H 6.790180 6.201158 5.054129 2.961960 3.732441 27 H 6.632418 5.726700 4.998207 4.214926 5.272310 28 C 4.649486 3.418884 3.140473 4.291055 5.655035 29 H 3.700353 2.419205 2.305363 4.628828 5.966375 30 H 4.715627 3.552099 3.333129 5.117498 6.406573 31 C 5.839443 4.371033 4.466210 4.499731 5.945868 32 H 5.880378 4.245776 4.755877 5.559953 7.014367 33 H 6.048405 4.623694 4.689582 4.033822 5.491314 34 H 6.763398 5.353220 5.306776 4.544386 5.923954 35 C 5.629315 5.290014 4.090878 4.711720 5.489188 36 H 6.619225 6.325899 5.144103 5.306821 5.916446 37 H 5.253111 5.217380 3.746777 4.552180 5.166872 38 H 5.080807 4.682904 3.710288 5.486190 6.398265 39 C 4.341069 4.752238 4.742074 7.331000 8.030682 40 H 4.716697 5.071564 5.388977 8.291869 9.054376 41 H 4.467914 5.241123 4.978201 7.686980 8.242186 42 H 5.240453 5.464203 5.368318 7.045366 7.665670 11 12 13 14 15 11 H 0.000000 12 H 1.780186 0.000000 13 C 2.183274 2.161109 0.000000 14 H 2.562805 3.091129 1.094796 0.000000 15 H 2.509548 2.491304 1.094756 1.768014 0.000000 16 H 3.085657 2.483981 1.094346 1.781964 1.767943 17 C 2.581589 3.322619 3.198413 3.005504 4.144632 18 H 2.634435 3.633011 2.835983 2.298689 3.733717 19 H 3.621016 4.067147 3.901692 3.665426 4.938327 20 C 2.836530 3.928971 4.263095 4.118332 5.018161 21 H 2.288743 3.686998 4.104252 4.026765 4.652392 22 H 3.731063 4.962052 5.011978 4.658139 5.771833 23 H 3.389746 4.124615 4.903737 4.935786 5.669678 24 O 5.159180 4.496449 4.794777 5.021665 5.814042 25 C 5.520739 4.800685 4.555287 4.703841 5.545204 26 H 4.697442 4.043684 3.512420 3.654231 4.495166 27 H 6.127944 5.651342 5.141265 5.068759 6.165279 28 C 6.357559 5.826327 6.187493 6.317134 7.228587 29 H 6.624263 5.983390 6.697076 6.949750 7.690138 30 H 7.195006 6.552416 6.755572 6.873442 7.785093 31 C 6.460367 6.345678 6.489552 6.391174 7.571846 32 H 7.496294 7.387518 7.584254 7.470597 8.666256 33 H 5.854748 5.921154 6.225848 6.131573 7.281521 34 H 6.448308 6.463638 6.237827 5.984130 7.332483 35 C 6.521403 5.457059 5.379682 5.712448 6.227032 36 H 6.969574 5.938523 5.524032 5.787648 6.295513 37 H 6.224825 4.928172 5.168241 5.700298 5.914077 38 H 7.397036 6.344338 6.405514 6.711827 7.280252 39 C 8.237167 7.472249 9.382584 10.037672 9.954796 40 H 9.236126 8.535741 10.412764 11.030525 11.011927 41 H 8.494193 7.558972 9.552433 10.299711 10.040624 42 H 7.734425 7.144508 9.091739 9.721473 9.619536 16 17 18 19 20 16 H 0.000000 17 C 3.647653 0.000000 18 H 3.401326 1.095977 0.000000 19 H 4.100899 1.094673 1.764068 0.000000 20 C 4.903991 1.523238 2.181330 2.174579 0.000000 21 H 4.920620 2.178309 2.544368 3.090021 1.093802 22 H 5.668432 2.147885 2.500151 2.507213 1.095575 23 H 5.427171 2.174725 3.092413 2.526373 1.093150 24 O 4.336940 3.544683 4.211460 2.869803 4.616153 25 C 3.860251 4.081925 4.414413 3.469910 5.423443 26 H 2.804622 3.540884 3.697809 3.168950 4.990431 27 H 4.515570 4.355825 4.569063 3.569976 5.696662 28 C 5.778138 4.428465 5.161779 3.540487 5.254498 29 H 6.325944 4.893304 5.764630 4.119435 5.496259 30 H 6.203372 5.308752 5.926665 4.399097 6.256998 31 C 6.272445 4.130352 4.801345 3.087129 4.774926 32 H 7.357479 5.141210 5.813527 4.099880 5.633541 33 H 6.182124 3.515054 4.307875 2.559355 3.882847 34 H 6.010518 4.016346 4.454948 2.924769 4.853690 35 C 4.487057 5.453528 5.797455 4.929693 6.762378 36 H 4.538787 6.013627 6.177886 5.534939 7.419839 37 H 4.263082 5.542009 5.960002 5.186970 6.771928 38 H 5.551421 6.131086 6.565771 5.477399 7.350351 39 C 9.362939 7.945241 9.016973 7.879969 7.579554 40 H 10.394151 8.810375 9.896002 8.681294 8.380855 41 H 9.485118 8.462550 9.503099 8.463610 8.183722 42 H 9.198245 7.585830 8.644526 7.634155 7.044007 21 22 23 24 25 21 H 0.000000 22 H 1.766344 0.000000 23 H 1.772965 1.778591 0.000000 24 O 5.411604 5.205064 4.437785 0.000000 25 C 6.139903 5.965048 5.488924 1.459095 0.000000 26 H 5.573636 5.583056 5.228412 2.045302 1.095130 27 H 6.506696 6.051862 5.834550 2.067524 1.094649 28 C 6.190462 5.655035 4.907896 1.466921 2.470607 29 H 6.388780 5.971496 4.945170 2.079900 3.292594 30 H 7.185107 6.630019 5.973993 2.069551 2.479847 31 C 5.826342 4.889678 4.503678 2.453423 3.323336 32 H 6.705849 5.641186 5.273783 3.395035 4.221051 33 H 4.948687 3.975026 3.518580 2.746288 3.841981 34 H 5.895314 4.856029 4.826785 2.725637 3.147636 35 C 7.406108 7.392266 6.738546 2.476411 1.520970 36 H 8.017160 8.012412 7.522475 3.408216 2.146498 37 H 7.304481 7.531286 6.681735 2.731832 2.164193 38 H 8.080540 7.926599 7.212989 2.786643 2.175693 39 C 7.880367 8.293403 6.557348 6.933125 8.246518 40 H 8.723804 9.011922 7.324451 7.732757 9.071928 41 H 8.401534 8.982380 7.214119 7.352959 8.571556 42 H 7.245135 7.743655 6.015210 7.086896 8.431573 26 27 28 29 30 26 H 0.000000 27 H 1.765290 0.000000 28 C 3.325699 2.558623 0.000000 29 H 4.099874 3.578294 1.092253 0.000000 30 H 3.523367 2.378221 1.093224 1.763705 0.000000 31 C 3.967504 3.024096 1.519055 2.173297 2.180012 32 H 4.970499 3.824743 2.145769 2.514205 2.503270 33 H 4.269619 3.721970 2.164708 2.503190 3.085685 34 H 3.679704 2.551423 2.179980 3.091840 2.554721 35 C 2.172946 2.188431 3.228040 3.791789 2.853861 36 H 2.494664 2.526441 4.172645 4.832774 3.701068 37 H 2.522207 3.090762 3.664301 3.979734 3.487320 38 H 3.088563 2.540266 3.025786 3.485781 2.351889 39 C 8.591322 8.961520 6.789942 5.791129 7.484470 40 H 9.487589 9.721621 7.422112 6.381736 8.074113 41 H 8.877285 9.372540 7.345047 6.363152 7.976523 42 H 8.663311 9.144706 7.049619 6.126636 7.857802 31 32 33 34 35 31 C 0.000000 32 H 1.094943 0.000000 33 H 1.094721 1.766560 0.000000 34 H 1.095076 1.771617 1.783991 0.000000 35 C 4.428612 5.150010 5.057944 4.393913 0.000000 36 H 5.224359 5.938146 5.898133 5.000881 1.095600 37 H 4.987591 5.749662 5.457152 5.108134 1.093858 38 H 4.312749 4.829029 5.083288 4.394181 1.094796 39 C 7.423134 7.606368 6.942325 8.438270 8.429825 40 H 7.974341 8.020412 7.509633 9.028368 9.248178 41 H 8.131586 8.380202 7.708143 9.116798 8.602513 42 H 7.536366 7.790724 6.914499 8.511002 8.771812 36 37 38 39 40 36 H 0.000000 37 H 1.778637 0.000000 38 H 1.772327 1.778993 0.000000 39 C 9.490947 7.872399 8.323842 0.000000 40 H 10.322805 8.746229 9.048569 1.101107 0.000000 41 H 9.625793 7.930588 8.527160 1.099104 1.754187 42 H 9.823217 8.219658 8.776742 1.098505 1.756670 41 42 41 H 0.000000 42 H 1.761658 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 0.325991 -0.179935 -0.397436 2 12 0 -3.980522 -0.419803 -0.056985 3 17 0 -1.468988 -1.149018 0.856248 4 17 0 0.337331 -0.326751 -2.692550 5 6 0 -3.557737 1.637283 -0.414253 6 1 0 -4.265342 2.066653 -1.141421 7 1 0 -3.645659 2.274727 0.483251 8 1 0 -2.555535 1.823320 -0.838054 9 8 0 2.075209 -1.054855 0.175698 10 6 0 2.874840 -1.868470 -0.739667 11 1 0 3.057132 -2.834215 -0.258819 12 1 0 2.237052 -2.019232 -1.612457 13 6 0 4.162500 -1.164901 -1.129588 14 1 0 4.821838 -0.975862 -0.276291 15 1 0 4.708052 -1.796211 -1.838326 16 1 0 3.944746 -0.215433 -1.628273 17 6 0 2.461566 -1.121482 1.578693 18 1 0 3.554942 -1.076317 1.639135 19 1 0 2.073194 -0.198346 2.020614 20 6 0 1.907485 -2.349968 2.288673 21 1 0 2.294103 -3.275915 1.853297 22 1 0 2.214470 -2.325591 3.340077 23 1 0 0.815662 -2.378206 2.242829 24 8 0 0.596517 1.652419 0.398928 25 6 0 1.662814 2.505610 -0.114915 26 1 0 2.478141 1.825731 -0.383834 27 1 0 2.012779 3.124665 0.717282 28 6 0 -0.332828 2.304834 1.327653 29 1 0 -1.336285 1.929146 1.115642 30 1 0 -0.322661 3.372287 1.091899 31 6 0 0.074288 2.033153 2.765698 32 1 0 -0.611977 2.555404 3.440379 33 1 0 0.010326 0.964013 2.992106 34 1 0 1.089591 2.384436 2.977712 35 6 0 1.217042 3.333150 -1.310664 36 1 0 2.067186 3.916462 -1.681260 37 1 0 0.859277 2.685523 -2.116337 38 1 0 0.418863 4.032004 -1.040306 39 6 0 -5.147154 -2.131227 -0.474272 40 1 0 -6.147211 -2.108846 -0.014032 41 1 0 -5.317977 -2.255957 -1.552831 42 1 0 -4.672870 -3.057705 -0.122980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3517661 0.2148679 0.1983137 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 970.9288343770 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= 8731 LenP2D= 23546. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997860 -0.055211 0.035029 0.000279 Ang= -7.50 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.973447397 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0427 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8731 LenP2D= 23546. 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 0.006436705 -0.003863028 -0.002095250 2 12 -0.006535556 -0.002630517 0.005224172 3 17 0.000140974 0.002351809 0.000413409 4 17 -0.001625119 0.001284528 0.002416695 5 6 0.001937020 0.002825497 -0.002132998 6 1 -0.000901759 -0.000424144 -0.000694346 7 1 -0.000837092 -0.000206154 0.001803084 8 1 0.001917609 -0.000646174 -0.000980014 9 8 -0.000936461 0.000133901 -0.002185527 10 6 0.000348275 0.000876447 -0.001651993 11 1 -0.000235620 -0.000196908 0.000501802 12 1 -0.000130737 -0.000145634 -0.000185631 13 6 -0.000317442 -0.000141908 0.001429417 14 1 0.000628050 -0.000284036 -0.000165548 15 1 -0.000562512 0.000168346 0.000054194 16 1 -0.000015491 -0.000437775 -0.000156181 17 6 0.000204270 0.000440062 -0.000596717 18 1 0.000691892 -0.000530311 0.000822536 19 1 0.000082796 -0.001039266 0.000261862 20 6 -0.000294668 -0.000101979 0.001002730 21 1 -0.000350073 -0.000093109 -0.000151504 22 1 0.000106285 0.000065916 0.000270342 23 1 -0.000091199 0.000859693 0.000284126 24 8 0.001666717 0.000043248 0.000075844 25 6 0.000210282 -0.000438735 -0.000837915 26 1 0.001204613 -0.000129253 -0.000253497 27 1 -0.000372205 0.001008094 0.000385065 28 6 -0.001913259 0.001764925 -0.000285970 29 1 -0.002423556 -0.002115499 0.001767467 30 1 0.000349961 0.000475118 -0.000724567 31 6 0.000764223 -0.000081074 -0.000516114 32 1 -0.000236746 0.000206514 -0.000173578 33 1 0.000335245 0.000406728 0.000805213 34 1 0.000109584 0.000292218 0.000160194 35 6 0.000444192 -0.000036321 -0.001186144 36 1 0.000445386 0.000002600 -0.000075683 37 1 -0.000554091 -0.000003681 -0.000085232 38 1 -0.000410739 -0.000410699 0.000421405 39 6 0.002037015 0.000654238 -0.004446651 40 1 -0.000457182 -0.000303454 0.000559836 41 1 -0.000832545 0.000534843 0.000402644 42 1 -0.000027044 -0.000135067 0.000519021 ------------------------------------------------------------------- Cartesian Forces: Max 0.006535556 RMS 0.001429453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010302788 RMS 0.002222089 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 8 10 9 DE= 1.87D-04 DEPred=-8.84D-04 R=-2.12D-01 Trust test=-2.12D-01 RLast= 6.71D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 -1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51953. Iteration 1 RMS(Cart)= 0.13270554 RMS(Int)= 0.00277670 Iteration 2 RMS(Cart)= 0.00747440 RMS(Int)= 0.00026105 Iteration 3 RMS(Cart)= 0.00002013 RMS(Int)= 0.00026089 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52462 -0.00092 -0.02767 0.00000 -0.02767 4.49694 R2 4.34605 0.00196 0.00870 0.00000 0.00870 4.35475 R3 3.85139 0.00106 -0.00314 0.00000 -0.00314 3.84825 R4 3.80999 0.00142 0.00237 0.00000 0.00237 3.81236 R5 4.02560 -0.00004 -0.00007 0.00000 -0.00007 4.02553 R6 3.99271 -0.00031 -0.00123 0.00000 -0.00123 3.99147 R7 2.08199 -0.00121 -0.00077 0.00000 -0.00077 2.08122 R8 2.08691 -0.00181 -0.00219 0.00000 -0.00283 2.08408 R9 2.08609 -0.00332 -0.00189 0.00000 -0.00247 2.08363 R10 4.57163 -0.00197 0.03592 0.00000 0.03621 4.60785 R11 4.35650 -0.00082 0.05154 0.00000 0.05182 4.40832 R12 2.76396 0.00014 0.00024 0.00000 0.00024 2.76420 R13 2.75285 -0.00191 0.00006 0.00000 0.00006 2.75291 R14 2.06760 -0.00005 -0.00015 0.00000 -0.00015 2.06744 R15 2.06254 -0.00019 0.00017 0.00000 0.00017 2.06272 R16 2.86910 0.00038 0.00056 0.00000 0.00056 2.86966 R17 2.06886 -0.00039 -0.00016 0.00000 -0.00016 2.06870 R18 2.06879 0.00016 -0.00007 0.00000 -0.00007 2.06871 R19 2.06801 -0.00044 -0.00035 0.00000 -0.00035 2.06767 R20 2.07110 -0.00067 -0.00093 0.00000 -0.00093 2.07016 R21 2.06863 -0.00099 -0.00010 0.00000 -0.00010 2.06853 R22 2.87850 -0.00158 -0.00147 0.00000 -0.00147 2.87703 R23 2.06699 0.00014 -0.00016 0.00000 -0.00016 2.06683 R24 2.07034 -0.00028 -0.00035 0.00000 -0.00035 2.06999 R25 2.06575 -0.00012 -0.00013 0.00000 -0.00013 2.06563 R26 2.75729 -0.00148 -0.00452 0.00000 -0.00452 2.75277 R27 2.77208 -0.00428 0.00220 0.00000 0.00220 2.77427 R28 2.06950 -0.00083 -0.00028 0.00000 -0.00028 2.06922 R29 2.06859 0.00056 0.00000 0.00000 0.00000 2.06859 R30 2.87422 -0.00098 0.00129 0.00000 0.00129 2.87551 R31 2.06406 -0.00475 -0.00095 0.00000 -0.00095 2.06311 R32 2.06589 0.00020 -0.00064 0.00000 -0.00064 2.06526 R33 2.87060 -0.00066 -0.00057 0.00000 -0.00057 2.87003 R34 2.06914 0.00009 -0.00022 0.00000 -0.00022 2.06892 R35 2.06872 -0.00064 -0.00077 0.00000 -0.00077 2.06795 R36 2.06939 -0.00002 -0.00020 0.00000 -0.00020 2.06919 R37 2.07038 -0.00036 -0.00040 0.00000 -0.00040 2.06998 R38 2.06709 -0.00027 0.00015 0.00000 0.00015 2.06724 R39 2.06887 -0.00067 -0.00069 0.00000 -0.00069 2.06818 R40 2.08079 -0.00070 -0.00037 0.00000 -0.00037 2.08042 R41 2.07701 0.00004 -0.00005 0.00000 -0.00005 2.07695 R42 2.07587 -0.00008 0.00019 0.00000 0.00019 2.07607 A1 2.09485 0.00273 -0.05239 0.00000 -0.05242 2.04242 A2 1.89910 0.00158 0.01809 0.00000 0.01840 1.91749 A3 1.83549 -0.00313 0.01281 0.00000 0.01325 1.84874 A4 1.82244 -0.00086 0.01157 0.00000 0.01165 1.83410 A5 2.03928 -0.00301 0.00023 0.00000 0.00052 2.03981 A6 1.73545 0.00343 0.02271 0.00000 0.02305 1.75850 A7 2.60342 0.00315 0.01066 0.00000 0.01066 2.61409 A8 1.93859 0.00375 -0.00249 0.00000 -0.00252 1.93607 A9 1.98809 0.00290 -0.00223 0.00000 -0.00207 1.98602 A10 1.99029 -0.00835 0.00509 0.00000 0.00522 1.99551 A11 1.83414 -0.00138 0.00181 0.00000 0.00183 1.83597 A12 1.83798 0.00099 -0.00475 0.00000 -0.00471 1.83327 A13 1.86190 0.00243 0.00224 0.00000 0.00191 1.86381 A14 1.62481 -0.00163 0.00643 0.00000 0.00675 1.63157 A15 1.73406 -0.00177 -0.00141 0.00000 -0.00102 1.73303 A16 2.13179 -0.00053 0.00009 0.00000 0.00018 2.13197 A17 2.11543 0.00144 -0.00417 0.00000 -0.00409 2.11134 A18 2.01784 -0.00093 -0.00097 0.00000 -0.00088 2.01697 A19 1.88288 -0.00001 0.00100 0.00000 0.00100 1.88388 A20 1.83157 -0.00026 -0.00028 0.00000 -0.00027 1.83130 A21 1.94617 0.00097 0.00041 0.00000 0.00041 1.94658 A22 1.90379 0.00003 -0.00249 0.00000 -0.00249 1.90130 A23 1.96123 -0.00044 -0.00303 0.00000 -0.00303 1.95820 A24 1.93289 -0.00028 0.00444 0.00000 0.00444 1.93733 A25 1.97210 -0.00103 -0.00344 0.00000 -0.00344 1.96866 A26 1.89830 0.00095 0.00174 0.00000 0.00174 1.90003 A27 1.92872 -0.00004 0.00240 0.00000 0.00240 1.93112 A28 1.87973 -0.00004 -0.00013 0.00000 -0.00014 1.87959 A29 1.90202 0.00042 -0.00112 0.00000 -0.00112 1.90089 A30 1.88018 -0.00023 0.00067 0.00000 0.00068 1.88086 A31 1.89212 -0.00035 -0.00230 0.00000 -0.00230 1.88981 A32 1.82982 0.00037 0.00171 0.00000 0.00172 1.83154 A33 1.97068 -0.00068 -0.00149 0.00000 -0.00149 1.96920 A34 1.87227 0.00024 0.00105 0.00000 0.00105 1.87332 A35 1.95026 0.00050 0.00331 0.00000 0.00331 1.95357 A36 1.94217 -0.00005 -0.00231 0.00000 -0.00231 1.93987 A37 1.94833 0.00031 0.00162 0.00000 0.00162 1.94995 A38 1.90439 -0.00002 0.00017 0.00000 0.00017 1.90456 A39 1.94400 -0.00120 -0.00350 0.00000 -0.00350 1.94050 A40 1.87736 -0.00006 -0.00029 0.00000 -0.00029 1.87707 A41 1.89070 0.00064 0.00289 0.00000 0.00289 1.89359 A42 1.89725 0.00038 -0.00085 0.00000 -0.00085 1.89640 A43 2.08333 0.00446 0.01973 0.00000 0.01986 2.10319 A44 2.17641 -0.00943 -0.01781 0.00000 -0.01777 2.15865 A45 2.01073 0.00483 -0.00611 0.00000 -0.00604 2.00469 A46 1.84163 -0.00030 0.00162 0.00000 0.00163 1.84326 A47 1.87192 0.00103 0.00386 0.00000 0.00387 1.87579 A48 1.96149 -0.00081 -0.00078 0.00000 -0.00078 1.96071 A49 1.87523 0.00019 0.00106 0.00000 0.00107 1.87630 A50 1.94221 0.00031 -0.00374 0.00000 -0.00374 1.93847 A51 1.96458 -0.00036 -0.00156 0.00000 -0.00156 1.96302 A52 1.88196 -0.01030 -0.00858 0.00000 -0.00857 1.87338 A53 1.86695 0.00256 0.00290 0.00000 0.00291 1.86986 A54 1.92838 0.00495 0.00010 0.00000 0.00011 1.92850 A55 1.87815 0.00441 0.00060 0.00000 0.00060 1.87875 A56 1.94814 0.00107 0.00012 0.00000 0.00013 1.94828 A57 1.95658 -0.00297 0.00439 0.00000 0.00440 1.96098 A58 0.76723 0.00000 -0.00768 0.00000 -0.00813 0.75910 A59 2.64372 0.00685 0.04052 0.00000 0.04035 2.68407 A60 2.29985 0.00073 -0.02182 0.00000 -0.02498 2.27487 A61 1.90714 0.00050 0.00096 0.00000 0.00096 1.90810 A62 1.93350 -0.00099 -0.00390 0.00000 -0.00390 1.92959 A63 1.95454 -0.00020 0.00082 0.00000 0.00082 1.95536 A64 1.87734 0.00029 0.00197 0.00000 0.00197 1.87931 A65 1.88473 -0.00018 -0.00040 0.00000 -0.00040 1.88433 A66 1.90437 0.00062 0.00069 0.00000 0.00069 1.90506 A67 1.90518 0.00027 0.00171 0.00000 0.00171 1.90689 A68 1.93134 -0.00041 0.00004 0.00000 0.00004 1.93138 A69 1.94641 0.00046 0.00317 0.00000 0.00317 1.94958 A70 1.89639 -0.00011 0.00013 0.00000 0.00014 1.89652 A71 1.88536 -0.00030 -0.00137 0.00000 -0.00136 1.88399 A72 1.89797 0.00007 -0.00381 0.00000 -0.00381 1.89416 A73 1.98501 0.00098 -0.00792 0.00000 -0.00792 1.97709 A74 1.95147 -0.00186 0.00529 0.00000 0.00530 1.95677 A75 1.96233 0.00038 0.00278 0.00000 0.00278 1.96511 A76 1.84556 0.00043 0.00281 0.00000 0.00281 1.84836 A77 1.85002 0.00018 -0.00105 0.00000 -0.00105 1.84897 A78 1.86002 -0.00008 -0.00193 0.00000 -0.00193 1.85809 D1 2.01006 0.00149 0.02508 0.00000 0.02526 2.03532 D2 -0.91918 0.00174 0.05122 0.00000 0.05141 -0.86777 D3 -0.24666 -0.00225 0.07069 0.00000 0.07054 -0.17612 D4 3.10728 -0.00200 0.09682 0.00000 0.09669 -3.07922 D5 -2.35885 -0.00004 0.05608 0.00000 0.05603 -2.30282 D6 0.99509 0.00022 0.08221 0.00000 0.08218 1.07727 D7 3.10646 0.00323 -0.02669 0.00000 -0.02682 3.07964 D8 -0.21427 0.00277 -0.05292 0.00000 -0.05298 -0.26725 D9 -0.80468 0.00128 -0.08809 0.00000 -0.08813 -0.89281 D10 2.15777 0.00081 -0.11431 0.00000 -0.11428 2.04349 D11 1.14188 0.00121 -0.05980 0.00000 -0.05974 1.08214 D12 -2.17885 0.00074 -0.08603 0.00000 -0.08589 -2.26475 D13 0.03197 -0.00303 -0.04831 0.00000 -0.04831 -0.01633 D14 2.09885 -0.00017 -0.04925 0.00000 -0.04914 2.04971 D15 -2.04136 -0.00129 -0.04385 0.00000 -0.04397 -2.08532 D16 -1.32350 0.00049 -0.02776 0.00000 -0.02776 -1.35126 D17 0.76534 0.00039 -0.02589 0.00000 -0.02588 0.73946 D18 2.85693 -0.00076 -0.02264 0.00000 -0.02265 2.83428 D19 1.55523 -0.00866 0.00327 0.00000 0.00325 1.55848 D20 -2.60224 -0.00323 0.00011 0.00000 0.00016 -2.60208 D21 -0.65648 -0.00172 -0.00353 0.00000 -0.00356 -0.66004 D22 -1.50524 0.00174 -0.00246 0.00000 -0.00240 -1.50763 D23 2.64825 0.00139 0.00093 0.00000 0.00091 2.64917 D24 0.70516 0.00152 0.00003 0.00000 0.00010 0.70526 D25 0.41514 0.00004 -0.00028 0.00000 -0.00021 0.41493 D26 2.08782 -0.00414 -0.11367 0.00000 -0.11365 1.97417 D27 -0.42061 -0.00028 0.00063 0.00000 0.00054 -0.42007 D28 -2.87160 -0.00979 -0.07180 0.00000 -0.07196 -2.94356 D29 -2.21221 -0.00012 0.00877 0.00000 0.00876 -2.20345 D30 -0.18406 -0.00022 0.00624 0.00000 0.00622 -0.17784 D31 1.90944 -0.00019 0.01163 0.00000 0.01161 1.92105 D32 0.72812 -0.00009 -0.01647 0.00000 -0.01645 0.71166 D33 2.75627 -0.00019 -0.01900 0.00000 -0.01899 2.73728 D34 -1.43342 -0.00016 -0.01361 0.00000 -0.01360 -1.44702 D35 -2.58822 -0.00027 -0.02247 0.00000 -0.02248 -2.61070 D36 -0.59284 0.00002 -0.02145 0.00000 -0.02147 -0.61431 D37 1.52431 -0.00018 -0.02400 0.00000 -0.02401 1.50030 D38 0.75259 -0.00006 0.00186 0.00000 0.00188 0.75446 D39 2.74797 0.00024 0.00288 0.00000 0.00289 2.75086 D40 -1.41806 0.00003 0.00033 0.00000 0.00034 -1.41772 D41 1.08776 -0.00004 0.00304 0.00000 0.00304 1.09081 D42 -3.10911 -0.00010 0.00188 0.00000 0.00188 -3.10723 D43 -1.04858 0.00018 0.00517 0.00000 0.00517 -1.04341 D44 -1.02879 -0.00041 0.00361 0.00000 0.00361 -1.02518 D45 1.05752 -0.00047 0.00245 0.00000 0.00245 1.05997 D46 3.11805 -0.00020 0.00574 0.00000 0.00574 3.12380 D47 3.12041 0.00007 0.00576 0.00000 0.00576 3.12618 D48 -1.07646 0.00001 0.00460 0.00000 0.00460 -1.07186 D49 0.98407 0.00028 0.00790 0.00000 0.00790 0.99196 D50 1.09210 -0.00014 -0.00504 0.00000 -0.00504 1.08705 D51 -3.11848 -0.00003 -0.00430 0.00000 -0.00430 -3.12278 D52 -1.02389 -0.00033 -0.00742 0.00000 -0.00742 -1.03131 D53 -1.04638 0.00045 -0.00341 0.00000 -0.00341 -1.04979 D54 1.02623 0.00055 -0.00266 0.00000 -0.00266 1.02357 D55 3.12082 0.00026 -0.00579 0.00000 -0.00579 3.11503 D56 -3.13888 -0.00016 -0.00541 0.00000 -0.00541 3.13890 D57 -1.06627 -0.00005 -0.00466 0.00000 -0.00466 -1.07094 D58 1.02832 -0.00035 -0.00779 0.00000 -0.00779 1.02053 D59 -0.60116 -0.00088 -0.02639 0.00000 -0.02628 -0.62743 D60 -2.59658 -0.00142 -0.03011 0.00000 -0.02999 -2.62657 D61 1.51850 -0.00117 -0.03036 0.00000 -0.03025 1.48825 D62 2.70306 0.00098 -0.00072 0.00000 -0.00084 2.70223 D63 0.70764 0.00045 -0.00444 0.00000 -0.00455 0.70309 D64 -1.46047 0.00070 -0.00469 0.00000 -0.00481 -1.46528 D65 -0.50007 0.00419 0.02782 0.00000 0.02798 -0.47209 D66 -2.51579 0.00286 0.02989 0.00000 0.03004 -2.48575 D67 1.63328 0.00191 0.02258 0.00000 0.02273 1.65601 D68 2.46904 0.00378 0.00580 0.00000 0.00565 2.47469 D69 0.45331 0.00245 0.00787 0.00000 0.00771 0.46103 D70 -1.68080 0.00150 0.00056 0.00000 0.00040 -1.68040 D71 -3.09617 0.00037 0.00683 0.00000 0.00683 -3.08934 D72 -1.00998 0.00016 0.00810 0.00000 0.00810 -1.00187 D73 1.10517 0.00028 0.00543 0.00000 0.00543 1.11060 D74 -1.03503 -0.00033 0.00585 0.00000 0.00585 -1.02918 D75 1.05116 -0.00055 0.00713 0.00000 0.00713 1.05829 D76 -3.11688 -0.00042 0.00446 0.00000 0.00446 -3.11241 D77 1.07115 -0.00012 0.00349 0.00000 0.00349 1.07464 D78 -3.12584 -0.00034 0.00477 0.00000 0.00476 -3.12108 D79 -1.01069 -0.00021 0.00210 0.00000 0.00210 -1.00860 D80 -2.11098 -0.00172 -0.00410 0.00000 -0.00468 -2.11566 D81 -0.92756 0.00095 -0.06214 0.00000 -0.06156 -0.98912 D82 -0.10263 -0.00169 -0.00469 0.00000 -0.00528 -0.10791 D83 1.08079 0.00098 -0.06273 0.00000 -0.06216 1.01863 D84 2.05109 -0.00171 0.00131 0.00000 0.00074 2.05183 D85 -3.04867 0.00096 -0.05673 0.00000 -0.05614 -3.10482 D86 3.10935 0.00448 0.00877 0.00000 0.00877 3.11812 D87 -1.10853 0.00455 0.00943 0.00000 0.00943 -1.09910 D88 1.02192 0.00450 0.00811 0.00000 0.00811 1.03003 D89 -1.07983 -0.00449 -0.00187 0.00000 -0.00187 -1.08170 D90 0.98548 -0.00441 -0.00121 0.00000 -0.00121 0.98427 D91 3.11593 -0.00447 -0.00253 0.00000 -0.00253 3.11340 D92 1.02873 -0.00014 0.00211 0.00000 0.00211 1.03084 D93 3.09404 -0.00007 0.00277 0.00000 0.00277 3.09681 D94 -1.05870 -0.00012 0.00145 0.00000 0.00145 -1.05725 Item Value Threshold Converged? Maximum Force 0.010303 0.000450 NO RMS Force 0.002222 0.000300 NO Maximum Displacement 0.553530 0.001800 NO RMS Displacement 0.135593 0.001200 NO Predicted change in Energy=-5.666622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.293014 -0.263140 0.414277 2 12 0 3.773035 -0.459948 -0.101826 3 17 0 1.313823 -0.955652 -1.198603 4 17 0 0.145893 -0.777712 2.617231 5 6 0 3.496322 1.576704 0.457915 6 1 0 4.291011 1.907318 1.145010 7 1 0 3.536229 2.280539 -0.390200 8 1 0 2.553533 1.776607 0.993574 9 8 0 -2.091791 -1.130564 0.015611 10 6 0 -2.727869 -2.065507 0.943477 11 1 0 -2.956323 -2.983190 0.393386 12 1 0 -1.963698 -2.282236 1.692168 13 6 0 -3.962989 -1.459327 1.586162 14 1 0 -4.743644 -1.215799 0.858384 15 1 0 -4.382584 -2.179763 2.295609 16 1 0 -3.703093 -0.554423 2.143650 17 6 0 -2.666693 -1.083527 -1.322102 18 1 0 -3.758064 -1.084693 -1.227271 19 1 0 -2.375001 -0.106568 -1.720417 20 6 0 -2.172509 -2.211445 -2.217348 21 1 0 -2.456634 -3.192616 -1.826460 22 1 0 -2.625685 -2.107178 -3.209135 23 1 0 -1.085121 -2.182701 -2.325003 24 8 0 -0.703993 1.666520 -0.006989 25 6 0 -1.718719 2.388438 0.748760 26 1 0 -2.503427 1.655488 0.963252 27 1 0 -2.147607 3.144906 0.083878 28 6 0 0.126903 2.503890 -0.880884 29 1 0 1.144788 2.111766 -0.835355 30 1 0 0.138924 3.507591 -0.448632 31 6 0 -0.414436 2.492457 -2.299840 32 1 0 0.204178 3.140747 -2.928875 33 1 0 -0.371117 1.482748 -2.719522 34 1 0 -1.445392 2.858047 -2.349146 35 6 0 -1.165472 2.988989 2.032774 36 1 0 -1.978618 3.472054 2.585327 37 1 0 -0.726445 2.211405 2.664692 38 1 0 -0.400510 3.744778 1.829300 39 6 0 4.893831 -2.246863 0.008319 40 1 0 5.802097 -2.229801 -0.613587 41 1 0 5.233496 -2.459814 1.031671 42 1 0 4.320803 -3.125321 -0.318621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.103395 0.000000 3 Cl 2.379681 2.737949 0.000000 4 Cl 2.304437 4.544271 3.994535 0.000000 5 C 4.212599 2.130219 3.730976 4.629394 0.000000 6 H 5.124270 2.725224 4.748975 5.153525 1.101334 7 H 4.666968 2.765775 4.008184 5.467351 1.102849 8 H 3.549504 2.772953 3.715880 3.867497 1.102608 9 O 2.036408 5.904211 3.619823 3.449661 6.225105 10 C 3.075239 6.777332 4.706970 3.566282 7.227864 11 H 3.806878 7.203905 4.987934 4.408328 7.901482 12 H 2.915637 6.280864 4.567114 2.751310 6.799015 13 C 4.033968 7.980860 5.987767 4.290759 8.132142 14 H 4.573063 8.603903 6.402483 5.214694 8.709505 15 H 4.892591 8.672923 6.793896 4.751452 8.919940 16 H 3.834608 7.806637 6.041613 3.884434 7.695126 17 C 3.053260 6.583922 3.984485 4.850000 6.944641 18 H 3.921251 7.640314 5.073610 5.487742 7.908793 19 H 2.985984 6.367343 3.821081 5.061672 6.484671 20 C 3.775427 6.549250 3.843094 5.550111 7.324121 21 H 4.275978 7.017878 4.428833 5.687820 7.962567 22 H 4.687317 7.301531 4.570337 6.587538 8.031015 23 H 3.437412 5.613562 2.920506 5.283470 6.547318 24 O 2.017414 4.957282 3.516720 3.685527 4.226919 25 C 3.029089 6.244691 4.916450 4.122192 5.285844 26 H 2.977992 6.708460 5.105201 3.959167 6.021508 27 H 3.894028 6.934224 5.517321 5.202398 5.869675 28 C 3.083865 4.762935 3.671261 4.796465 3.742331 29 H 3.044508 3.749595 3.093473 4.611640 2.736521 30 H 3.892248 5.391512 4.675830 5.269097 3.977722 31 C 3.869689 5.575202 4.011117 5.931742 4.872150 32 H 4.796906 5.804649 4.583191 6.790950 4.975418 33 H 3.588164 5.272609 3.331368 5.818755 5.006198 34 H 4.325078 6.579630 4.845753 6.357345 5.825974 35 C 3.735915 6.390660 5.670000 4.031042 5.119282 36 H 4.637499 7.467459 6.690507 4.751324 6.171969 37 H 3.372774 5.919043 5.396109 3.114169 4.806711 38 H 4.251735 6.231167 5.848177 4.623019 4.665462 39 C 5.568062 2.112198 3.992535 5.613175 4.095709 40 H 6.486496 2.740688 4.702159 6.673784 4.577575 41 H 5.979035 2.723458 4.753994 5.588127 4.431754 42 H 5.478733 2.729700 3.811005 5.617861 4.836508 6 7 8 9 10 6 H 0.000000 7 H 1.750959 0.000000 8 H 1.748956 1.770444 0.000000 9 O 7.158521 6.593551 5.566605 0.000000 10 C 8.067752 7.739879 6.531275 1.462754 0.000000 11 H 8.775298 8.394884 7.305779 2.079026 1.094045 12 H 7.548054 7.443411 6.112905 2.038038 1.091543 13 C 8.925101 8.609929 7.299828 2.464974 1.518558 14 H 9.563525 9.074120 7.888065 2.783857 2.189200 15 H 9.657089 9.477103 8.090604 3.398079 2.139953 16 H 8.423962 8.177114 6.775082 2.730711 2.162140 17 C 7.965013 7.117698 6.386977 1.456777 2.469995 18 H 8.908842 8.076645 7.277050 2.079261 2.595274 19 H 7.530081 6.512327 5.933173 2.035330 3.325401 20 C 8.369394 7.490400 6.967787 2.482121 3.212560 21 H 8.964914 8.242129 7.599181 2.788978 3.002749 22 H 9.105791 8.072648 7.718216 3.411423 4.154078 23 H 7.594210 6.709758 6.318930 2.756601 3.659962 24 O 5.131778 4.301553 3.409504 3.122527 4.350573 25 C 6.041965 5.378043 4.322777 3.613872 4.570987 26 H 6.801532 6.220930 5.058500 2.971457 3.727810 27 H 6.641793 5.768697 4.980010 4.276379 5.312628 28 C 4.669040 3.451690 3.151359 4.351501 5.688356 29 H 3.723219 2.438368 2.332783 4.659645 5.967522 30 H 4.726562 3.612582 3.302514 5.167600 6.419960 31 C 5.860939 4.393107 4.490864 4.615313 6.053603 32 H 5.900854 4.276376 4.771368 5.673233 7.120189 33 H 6.070445 4.618395 4.735717 4.155847 5.618002 34 H 6.783755 5.384008 5.323035 4.681766 6.060322 35 C 5.633058 5.336544 4.047320 4.679501 5.401442 36 H 6.620510 6.378637 5.093977 5.272603 5.824227 37 H 5.251358 5.244763 3.706742 4.477785 5.025957 38 H 5.084769 4.750588 3.646711 5.469813 6.321446 39 C 4.348871 4.743340 4.757734 7.074255 7.680997 40 H 4.742552 5.052448 5.402541 7.994854 8.672472 41 H 4.469113 5.231958 5.013075 7.513928 7.971611 42 H 5.241236 5.462967 5.373453 6.723996 7.238775 11 12 13 14 15 11 H 0.000000 12 H 1.778616 0.000000 13 C 2.181341 2.164620 0.000000 14 H 2.556249 3.092020 1.094710 0.000000 15 H 2.509615 2.495126 1.094716 1.767826 0.000000 16 H 3.085449 2.492924 1.094162 1.781032 1.768200 17 C 2.575947 3.319176 3.206183 3.014256 4.151367 18 H 2.621756 3.630012 2.845655 2.310523 3.741642 19 H 3.616773 4.067977 3.909620 3.673021 4.945401 20 C 2.833000 3.915729 4.270619 4.130639 5.025158 21 H 2.285009 3.667768 4.113319 4.043095 4.661181 22 H 3.722214 4.948903 5.020256 4.671726 5.778769 23 H 3.395853 4.113328 4.909441 4.945063 5.676559 24 O 5.181997 4.479584 4.788539 5.037402 5.798956 25 C 5.523798 4.771292 4.532470 4.706667 5.509754 26 H 4.695444 4.040829 3.495771 3.643331 4.473876 27 H 6.188972 5.663416 5.172178 5.133713 6.183767 28 C 6.421689 5.822217 6.206498 6.370508 7.236172 29 H 6.654884 5.946285 6.686242 6.972451 7.666290 30 H 7.240151 6.521207 6.755468 6.917960 7.766653 31 C 6.610398 6.413582 6.581021 6.516716 7.661201 32 H 7.650411 7.447313 7.675384 7.602879 8.754510 33 H 6.026448 6.014518 6.332161 6.261195 7.393064 34 H 6.627552 6.559221 6.361184 6.145156 7.455225 35 C 6.446833 5.342189 5.273810 5.644710 6.093840 36 H 6.886994 5.823213 5.408750 5.709962 6.148661 37 H 6.092208 4.761240 5.011259 5.580893 5.725900 38 H 7.338908 6.227941 6.311345 6.664294 7.153639 39 C 7.894009 7.061324 9.030673 9.729678 9.554479 40 H 8.848250 8.101039 10.039394 10.696147 10.592151 41 H 8.231310 7.229619 9.267350 10.055890 9.702833 42 H 7.313256 6.651993 8.661694 9.337870 9.136587 16 17 18 19 20 16 H 0.000000 17 C 3.655887 0.000000 18 H 3.412817 1.095484 0.000000 19 H 4.110403 1.094617 1.764309 0.000000 20 C 4.909859 1.522460 2.182615 2.172199 0.000000 21 H 4.927017 2.178706 2.548742 3.088948 1.093717 22 H 5.676633 2.147193 2.501108 2.506305 1.095391 23 H 5.428989 2.171489 3.091159 2.517864 1.093083 24 O 4.307254 3.625530 4.287845 2.978581 4.699026 25 C 3.813645 4.152308 4.486232 3.571078 5.492054 26 H 2.777813 3.570953 3.725736 3.213008 5.017858 27 H 4.510790 4.486187 4.711921 3.725490 5.829816 28 C 5.759336 4.568195 5.300083 3.711985 5.413670 29 H 6.283707 4.997420 5.865911 4.253617 5.621790 30 H 6.162871 5.450945 6.073045 4.582510 6.417044 31 C 6.312158 4.337775 5.012610 3.306732 5.022382 32 H 7.392669 5.354261 6.037315 4.319443 5.899227 33 H 6.237192 3.715941 4.504439 2.745848 4.140562 34 H 6.076790 4.252341 4.706619 3.169924 5.123068 35 C 4.359768 5.485821 5.826175 5.013170 6.791331 36 H 4.402432 6.041089 6.202119 5.612761 7.443483 37 H 4.096550 5.524098 5.933157 5.226846 6.744407 38 H 5.430377 6.195114 6.628694 5.597497 7.415655 39 C 9.018375 7.764335 8.816610 7.772085 7.408644 40 H 10.037823 8.575334 9.648035 8.520453 8.134294 41 H 9.204870 8.357476 9.372403 8.426208 8.091151 42 H 8.778109 7.348537 8.381999 7.477412 6.826671 21 22 23 24 25 21 H 0.000000 22 H 1.765940 0.000000 23 H 1.774689 1.777845 0.000000 24 O 5.476626 5.309184 4.509429 0.000000 25 C 6.190674 6.057895 5.544797 1.456706 0.000000 26 H 5.593640 5.619735 5.249372 2.044371 1.094983 27 H 6.626392 6.217466 5.942640 2.068309 1.094649 28 C 6.326054 5.853156 5.051595 1.468083 2.464830 29 H 6.487604 6.136024 5.063002 2.074228 3.284150 30 H 7.316290 6.840253 6.115429 2.072462 2.477315 31 C 6.059267 5.183925 4.723087 2.454217 3.317520 32 H 6.957494 5.968868 5.510540 3.396400 4.217642 33 H 5.196726 4.267360 3.755124 2.739053 3.829529 34 H 6.156813 5.175532 5.053664 2.730405 3.145197 35 C 7.400880 7.455250 6.763361 2.474372 1.521655 36 H 8.006884 8.069840 7.542276 3.406570 2.148196 37 H 7.236536 7.533864 6.658368 2.726772 2.164889 38 H 8.106766 8.036331 7.270620 2.789841 2.178278 39 C 7.634802 8.180137 6.418440 6.830112 8.109259 40 H 8.402662 8.819264 7.096826 7.607792 8.930106 41 H 8.236748 8.937310 7.160235 7.304740 8.480500 42 H 6.943469 7.592456 5.842783 6.950355 8.247221 26 27 28 29 30 26 H 0.000000 27 H 1.765863 0.000000 28 C 3.322538 2.552462 0.000000 29 H 4.093000 3.571026 1.091753 0.000000 30 H 3.522176 2.375570 1.092887 1.763418 0.000000 31 C 3.963858 3.018556 1.518755 2.172746 2.182584 32 H 4.968478 3.821988 2.146119 2.515228 2.508074 33 H 4.259039 3.711838 2.161330 2.498744 3.084975 34 H 3.679344 2.548529 2.180214 3.091526 2.558108 35 C 2.170765 2.187943 3.224121 3.785892 2.850925 36 H 2.491277 2.528404 4.169553 4.827744 3.700021 37 H 2.522222 3.090586 3.658532 3.970109 3.481631 38 H 3.088272 2.541395 3.027055 3.486410 2.352918 39 C 8.417818 8.868975 6.788515 5.810745 7.478749 40 H 9.303958 9.621420 7.395073 6.370943 8.063275 41 H 8.763582 9.316215 7.373840 6.411136 7.984728 42 H 8.430270 9.017653 7.042226 6.146638 7.842227 31 32 33 34 35 31 C 0.000000 32 H 1.094828 0.000000 33 H 1.094314 1.767415 0.000000 34 H 1.094969 1.771183 1.784011 0.000000 35 C 4.425172 5.149459 5.048176 4.392804 0.000000 36 H 5.222177 5.939763 5.889212 5.001036 1.095387 37 H 4.982261 5.746105 5.444902 5.106232 1.093939 38 H 4.314893 4.834328 5.080298 4.397440 1.094434 39 C 7.481073 7.723101 7.005055 8.473695 8.260007 40 H 7.986768 8.095680 7.505102 9.023551 9.098682 41 H 8.217244 8.505659 7.811974 9.182436 8.463950 42 H 7.609675 7.938742 7.000910 8.554106 8.544767 36 37 38 39 40 36 H 0.000000 37 H 1.778616 0.000000 38 H 1.770983 1.776330 0.000000 39 C 9.304705 7.649834 8.200352 0.000000 40 H 10.162860 8.549461 8.951850 1.100912 0.000000 41 H 9.466546 7.746479 8.418740 1.099077 1.755872 42 H 9.572929 7.928146 8.608287 1.098608 1.755903 41 42 41 H 0.000000 42 H 1.760453 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 0.277330 -0.180978 -0.286088 2 12 0 -3.810166 -0.465072 -0.063581 3 17 0 -1.421540 -1.015775 1.156075 4 17 0 -0.004868 -0.527581 -2.546765 5 6 0 -3.531299 1.612085 -0.445003 6 1 0 -4.283878 1.985845 -1.156947 7 1 0 -3.639616 2.247233 0.450056 8 1 0 -2.558405 1.864138 -0.898533 9 8 0 2.059956 -1.055641 0.165764 10 6 0 2.772267 -1.907973 -0.785967 11 1 0 2.979044 -2.862957 -0.293845 12 1 0 2.063522 -2.074704 -1.599200 13 6 0 4.037051 -1.239143 -1.294894 14 1 0 4.763182 -1.043875 -0.499285 15 1 0 4.515187 -1.897181 -2.027543 16 1 0 3.799616 -0.296692 -1.797488 17 6 0 2.543468 -1.106158 1.539031 18 1 0 3.638596 -1.087131 1.518623 19 1 0 2.209336 -0.166669 1.990588 20 6 0 2.009862 -2.306078 2.309318 21 1 0 2.336020 -3.250434 1.864314 22 1 0 2.394040 -2.274037 3.334629 23 1 0 0.917383 -2.298564 2.344874 24 8 0 0.626522 1.714714 0.309205 25 6 0 1.677014 2.505140 -0.318237 26 1 0 2.486594 1.800375 -0.534742 27 1 0 2.047711 3.212524 0.430394 28 6 0 -0.274890 2.471692 1.186535 29 1 0 -1.280677 2.072386 1.042065 30 1 0 -0.275066 3.505791 0.832923 31 6 0 0.170710 2.356167 2.633846 32 1 0 -0.499386 2.946208 3.267463 33 1 0 0.116618 1.316408 2.970739 34 1 0 1.189735 2.728881 2.780919 35 6 0 1.200546 3.197307 -1.586825 36 1 0 2.040431 3.731437 -2.044178 37 1 0 0.817893 2.466187 -2.304977 38 1 0 0.411013 3.925931 -1.378185 39 6 0 -4.890664 -2.251015 -0.386553 40 1 0 -5.838549 -2.293086 0.171792 41 1 0 -5.157653 -2.387612 -1.443922 42 1 0 -4.325910 -3.145477 -0.090023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3462195 0.2244252 0.2037299 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 971.0560510979 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= 8742 LenP2D= 23551. 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.023256 0.016287 -0.000415 Ang= -3.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 0.032044 -0.018732 -0.000595 Ang= 4.25 deg. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.974048645 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8742 LenP2D= 23551. 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 0.005004006 -0.003010509 -0.000366400 2 12 -0.004624881 -0.001705047 0.002429279 3 17 0.000276847 0.001823604 -0.000132434 4 17 -0.001914668 0.001179366 0.002110403 5 6 0.001829202 0.001358046 -0.000966924 6 1 -0.000628116 -0.000326921 -0.000507535 7 1 -0.000785909 0.000141947 0.000965550 8 1 0.000957519 -0.000412573 -0.000688202 9 8 -0.000557689 0.000383127 -0.001883000 10 6 0.000144281 0.000413669 -0.001182825 11 1 -0.000091460 -0.000133402 0.000307153 12 1 -0.000155217 -0.000051354 -0.000016756 13 6 -0.000087173 -0.000153398 0.000907027 14 1 0.000386682 -0.000067274 -0.000092732 15 1 -0.000405356 0.000107445 0.000049796 16 1 -0.000050289 -0.000344672 0.000025675 17 6 0.000123767 0.000394512 -0.000693966 18 1 0.000446720 -0.000456142 0.000597143 19 1 0.000123895 -0.000594593 0.000200211 20 6 -0.000215251 -0.000048908 0.000738865 21 1 -0.000244413 -0.000097534 -0.000004672 22 1 0.000087626 0.000130702 0.000171371 23 1 -0.000098416 0.000575633 0.000181123 24 8 0.001208021 0.000849443 -0.000207652 25 6 -0.000275270 -0.000349909 0.000595318 26 1 0.001019463 -0.000280316 -0.000474738 27 1 -0.000319931 0.000694085 0.000195436 28 6 -0.001211650 0.000547842 -0.000402691 29 1 -0.001591006 -0.001748238 0.001222878 30 1 0.000113858 0.000521095 -0.000565021 31 6 0.000570272 -0.000092356 -0.000117873 32 1 -0.000103443 0.000140945 -0.000130315 33 1 0.000138794 0.000341298 0.000383441 34 1 0.000001042 0.000231008 0.000207710 35 6 0.000496601 -0.000108687 -0.000835729 36 1 0.000216542 0.000033768 -0.000093412 37 1 -0.000420797 -0.000130823 -0.000207232 38 1 -0.000289066 -0.000356766 0.000079599 39 6 0.001513070 0.000352768 -0.002938877 40 1 -0.000123193 -0.000297507 0.000592233 41 1 -0.000257862 0.000384426 0.000249678 42 1 -0.000207154 0.000162200 0.000299097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005004006 RMS 0.000999602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005644357 RMS 0.001400743 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 ITU= 0 -1 1 1 1 1 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00378 0.00489 0.00501 0.00516 Eigenvalues --- 0.00550 0.00630 0.00843 0.00868 0.00964 Eigenvalues --- 0.01000 0.01191 0.01258 0.01329 0.01368 Eigenvalues --- 0.01905 0.02607 0.03084 0.03775 0.04200 Eigenvalues --- 0.04325 0.04430 0.04512 0.04784 0.05312 Eigenvalues --- 0.05348 0.05391 0.05448 0.05525 0.05544 Eigenvalues --- 0.05572 0.05797 0.05822 0.05855 0.05877 Eigenvalues --- 0.06014 0.06263 0.07816 0.08198 0.08642 Eigenvalues --- 0.09495 0.09571 0.09680 0.09688 0.09756 Eigenvalues --- 0.10708 0.11152 0.11453 0.11854 0.12723 Eigenvalues --- 0.12894 0.12974 0.13170 0.13429 0.13544 Eigenvalues --- 0.13751 0.13943 0.14171 0.15356 0.15945 Eigenvalues --- 0.15964 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16021 0.16104 0.16219 0.16691 0.20301 Eigenvalues --- 0.21370 0.21956 0.22050 0.22613 0.23603 Eigenvalues --- 0.24264 0.24441 0.25470 0.26175 0.27541 Eigenvalues --- 0.30287 0.30449 0.30528 0.30828 0.31193 Eigenvalues --- 0.31672 0.33649 0.33670 0.33719 0.33748 Eigenvalues --- 0.34186 0.34196 0.34215 0.34233 0.34255 Eigenvalues --- 0.34267 0.34270 0.34297 0.34319 0.34327 Eigenvalues --- 0.34358 0.34365 0.34380 0.34390 0.34406 Eigenvalues --- 0.34434 0.34446 0.34488 0.34582 0.35144 Eigenvalues --- 0.36015 0.36491 0.36882 0.41763 1.07736 RFO step: Lambda=-3.32245622D-03 EMin= 1.75617605D-03 Quartic linear search produced a step of 0.16354. Iteration 1 RMS(Cart)= 0.15109298 RMS(Int)= 0.01056242 Iteration 2 RMS(Cart)= 0.02164691 RMS(Int)= 0.00052113 Iteration 3 RMS(Cart)= 0.00043487 RMS(Int)= 0.00049197 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00049197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49694 -0.00026 0.00419 0.02069 0.02487 4.52182 R2 4.35475 0.00139 -0.00132 0.02361 0.02229 4.37705 R3 3.84825 0.00062 0.00047 0.01114 0.01162 3.85987 R4 3.81236 0.00073 -0.00036 -0.00440 -0.00476 3.80760 R5 4.02553 0.00039 0.00001 0.00938 0.00939 4.03492 R6 3.99147 -0.00011 0.00019 0.00854 0.00873 4.00020 R7 2.08122 -0.00087 0.00012 -0.00049 -0.00037 2.08085 R8 2.08408 -0.00145 0.00023 0.00348 0.00460 2.08868 R9 2.08363 -0.00172 0.00019 -0.00088 0.00010 2.08373 R10 4.60785 -0.00148 -0.00539 -0.02512 -0.03082 4.57703 R11 4.40832 -0.00042 -0.00775 0.05093 0.04272 4.45104 R12 2.76420 0.00026 -0.00004 0.00109 0.00106 2.76526 R13 2.75291 -0.00122 -0.00001 0.00399 0.00398 2.75689 R14 2.06744 -0.00003 0.00002 -0.00070 -0.00067 2.06677 R15 2.06272 -0.00011 -0.00003 -0.00010 -0.00012 2.06259 R16 2.86966 0.00034 -0.00008 -0.00037 -0.00046 2.86920 R17 2.06870 -0.00023 0.00002 -0.00022 -0.00019 2.06851 R18 2.06871 0.00012 0.00001 0.00044 0.00045 2.06916 R19 2.06767 -0.00028 0.00005 0.00030 0.00035 2.06801 R20 2.07016 -0.00039 0.00014 0.00143 0.00157 2.07173 R21 2.06853 -0.00058 0.00002 -0.00269 -0.00267 2.06585 R22 2.87703 -0.00120 0.00022 -0.00143 -0.00121 2.87582 R23 2.06683 0.00016 0.00002 0.00085 0.00087 2.06770 R24 2.06999 -0.00019 0.00005 0.00039 0.00045 2.07044 R25 2.06563 -0.00010 0.00002 -0.00013 -0.00011 2.06552 R26 2.75277 -0.00094 0.00068 0.00988 0.01056 2.76334 R27 2.77427 -0.00275 -0.00033 -0.01229 -0.01262 2.76165 R28 2.06922 -0.00064 0.00004 -0.00235 -0.00231 2.06691 R29 2.06859 0.00049 0.00000 0.00154 0.00154 2.07012 R30 2.87551 -0.00114 -0.00020 -0.00838 -0.00857 2.86694 R31 2.06311 -0.00288 0.00014 0.00039 0.00053 2.06364 R32 2.06526 0.00025 0.00010 0.00389 0.00399 2.06925 R33 2.87003 -0.00051 0.00009 -0.00081 -0.00073 2.86930 R34 2.06892 0.00010 0.00003 0.00086 0.00089 2.06981 R35 2.06795 -0.00045 0.00012 0.00004 0.00016 2.06811 R36 2.06919 0.00006 0.00003 0.00100 0.00103 2.07022 R37 2.06998 -0.00019 0.00006 0.00061 0.00067 2.07065 R38 2.06724 -0.00021 -0.00002 -0.00115 -0.00118 2.06607 R39 2.06818 -0.00046 0.00010 -0.00023 -0.00013 2.06805 R40 2.08042 -0.00045 0.00006 -0.00183 -0.00177 2.07865 R41 2.07695 0.00009 0.00001 0.00226 0.00227 2.07922 R42 2.07607 -0.00011 -0.00003 0.00027 0.00025 2.07631 A1 2.04242 0.00277 0.00792 0.13446 0.14311 2.18553 A2 1.91749 0.00122 -0.00268 -0.02180 -0.02678 1.89072 A3 1.84874 -0.00219 -0.00186 -0.03958 -0.04295 1.80579 A4 1.83410 -0.00050 -0.00174 -0.01572 -0.01963 1.81447 A5 2.03981 -0.00262 0.00001 -0.03767 -0.03911 2.00069 A6 1.75850 0.00147 -0.00338 -0.04614 -0.05196 1.70654 A7 2.61409 0.00030 -0.00161 -0.02479 -0.02640 2.58768 A8 1.93607 0.00238 0.00037 0.01254 0.01299 1.94906 A9 1.98602 0.00083 0.00036 0.00954 0.00941 1.99543 A10 1.99551 -0.00419 -0.00075 -0.01769 -0.01863 1.97688 A11 1.83597 -0.00070 -0.00027 -0.00671 -0.00698 1.82899 A12 1.83327 0.00054 0.00072 0.01596 0.01663 1.84990 A13 1.86381 0.00135 -0.00039 -0.01290 -0.01274 1.85107 A14 1.63157 -0.00078 -0.00092 0.02838 0.02711 1.65868 A15 1.73303 -0.00122 0.00027 -0.00860 -0.00874 1.72430 A16 2.13197 -0.00027 0.00000 -0.00891 -0.00900 2.12298 A17 2.11134 0.00101 0.00064 0.01848 0.01910 2.13044 A18 2.01697 -0.00076 0.00016 -0.00668 -0.00659 2.01037 A19 1.88388 -0.00015 -0.00015 -0.00172 -0.00188 1.88200 A20 1.83130 -0.00010 0.00004 0.00967 0.00971 1.84101 A21 1.94658 0.00079 -0.00006 -0.00087 -0.00093 1.94565 A22 1.90130 0.00006 0.00038 -0.00123 -0.00085 1.90045 A23 1.95820 -0.00023 0.00046 0.00566 0.00612 1.96433 A24 1.93733 -0.00037 -0.00067 -0.01112 -0.01178 1.92555 A25 1.96866 -0.00057 0.00052 -0.00090 -0.00039 1.96828 A26 1.90003 0.00064 -0.00026 0.00350 0.00324 1.90327 A27 1.93112 0.00004 -0.00036 -0.00333 -0.00369 1.92743 A28 1.87959 -0.00006 0.00002 0.00126 0.00128 1.88087 A29 1.90089 0.00020 0.00017 0.00195 0.00212 1.90301 A30 1.88086 -0.00023 -0.00010 -0.00246 -0.00255 1.87830 A31 1.88981 -0.00019 0.00035 -0.00529 -0.00497 1.88485 A32 1.83154 0.00028 -0.00026 -0.00246 -0.00273 1.82881 A33 1.96920 -0.00062 0.00022 0.00034 0.00054 1.96974 A34 1.87332 0.00019 -0.00016 0.00701 0.00686 1.88018 A35 1.95357 0.00030 -0.00050 -0.00624 -0.00675 1.94681 A36 1.93987 0.00007 0.00035 0.00704 0.00740 1.94726 A37 1.94995 0.00012 -0.00025 -0.00072 -0.00097 1.94898 A38 1.90456 -0.00006 -0.00003 -0.00276 -0.00278 1.90178 A39 1.94050 -0.00079 0.00053 0.00235 0.00288 1.94337 A40 1.87707 0.00005 0.00004 0.00215 0.00219 1.87927 A41 1.89359 0.00045 -0.00044 -0.00022 -0.00066 1.89293 A42 1.89640 0.00027 0.00013 -0.00080 -0.00067 1.89573 A43 2.10319 0.00085 -0.00296 -0.03175 -0.03486 2.06833 A44 2.15865 -0.00478 0.00270 0.00361 0.00627 2.16491 A45 2.00469 0.00382 0.00094 0.03105 0.03196 2.03665 A46 1.84326 -0.00037 -0.00024 -0.01393 -0.01414 1.82912 A47 1.87579 0.00087 -0.00058 -0.00198 -0.00257 1.87322 A48 1.96071 -0.00100 0.00012 -0.00406 -0.00392 1.95679 A49 1.87630 0.00004 -0.00016 0.00035 0.00008 1.87638 A50 1.93847 0.00059 0.00057 0.01876 0.01930 1.95777 A51 1.96302 -0.00010 0.00024 -0.00033 -0.00014 1.96289 A52 1.87338 -0.00564 0.00130 -0.00951 -0.00820 1.86518 A53 1.86986 0.00121 -0.00044 0.00979 0.00939 1.87925 A54 1.92850 0.00324 -0.00001 0.00803 0.00802 1.93652 A55 1.87875 0.00334 -0.00009 0.00912 0.00902 1.88777 A56 1.94828 -0.00037 -0.00002 -0.00075 -0.00077 1.94751 A57 1.96098 -0.00191 -0.00066 -0.01606 -0.01673 1.94425 A58 0.75910 -0.00003 0.00109 -0.00468 -0.00321 0.75589 A59 2.68407 0.00430 -0.00616 -0.02574 -0.03117 2.65290 A60 2.27487 0.00138 0.00278 0.03680 0.04348 2.31835 A61 1.90810 0.00030 -0.00014 -0.00366 -0.00381 1.90429 A62 1.92959 -0.00033 0.00059 0.01214 0.01273 1.94232 A63 1.95536 -0.00032 -0.00012 -0.00453 -0.00467 1.95069 A64 1.87931 0.00008 -0.00030 -0.00281 -0.00310 1.87621 A65 1.88433 -0.00005 0.00006 -0.00104 -0.00100 1.88333 A66 1.90506 0.00034 -0.00010 -0.00038 -0.00048 1.90458 A67 1.90689 0.00016 -0.00026 -0.00114 -0.00141 1.90548 A68 1.93138 -0.00050 -0.00001 0.00285 0.00285 1.93423 A69 1.94958 0.00007 -0.00048 -0.01218 -0.01267 1.93691 A70 1.89652 0.00008 -0.00002 -0.00045 -0.00047 1.89605 A71 1.88399 -0.00006 0.00021 0.00331 0.00348 1.88747 A72 1.89416 0.00026 0.00058 0.00791 0.00850 1.90266 A73 1.97709 0.00101 0.00120 0.02099 0.02218 1.99927 A74 1.95677 -0.00105 -0.00080 -0.01054 -0.01139 1.94538 A75 1.96511 -0.00023 -0.00042 -0.01094 -0.01145 1.95366 A76 1.84836 -0.00004 -0.00043 -0.00888 -0.00928 1.83909 A77 1.84897 0.00024 0.00016 0.01116 0.01128 1.86026 A78 1.85809 0.00011 0.00029 -0.00181 -0.00164 1.85645 D1 2.03532 0.00151 -0.00376 0.05011 0.04565 2.08096 D2 -0.86777 0.00170 -0.00772 0.03612 0.02764 -0.84013 D3 -0.17612 -0.00229 -0.01072 -0.09097 -0.10098 -0.27711 D4 -3.07922 -0.00210 -0.01467 -0.10496 -0.11899 3.08498 D5 -2.30282 0.00016 -0.00849 -0.02304 -0.03144 -2.33426 D6 1.07727 0.00036 -0.01244 -0.03703 -0.04945 1.02783 D7 3.07964 0.00245 0.00402 -0.00527 0.00008 3.07972 D8 -0.26725 0.00224 0.00799 0.01583 0.02483 -0.24242 D9 -0.89281 0.00204 0.01332 0.11437 0.12681 -0.76599 D10 2.04349 0.00184 0.01729 0.13547 0.15156 2.19505 D11 1.08214 0.00127 0.00906 0.05041 0.05950 1.14164 D12 -2.26475 0.00106 0.01303 0.07151 0.08425 -2.18050 D13 -0.01633 -0.00162 0.00731 -0.19170 -0.18448 -0.20082 D14 2.04971 -0.00028 0.00747 -0.18502 -0.17769 1.87202 D15 -2.08532 -0.00118 0.00661 -0.20932 -0.20248 -2.28780 D16 -1.35126 0.00034 0.00420 0.01400 0.01825 -1.33301 D17 0.73946 0.00023 0.00392 0.00975 0.01354 0.75300 D18 2.83428 -0.00054 0.00342 -0.00790 -0.00440 2.82988 D19 1.55848 -0.00499 -0.00050 -0.02988 -0.03043 1.52806 D20 -2.60208 -0.00203 -0.00001 -0.01328 -0.01348 -2.61555 D21 -0.66004 -0.00117 0.00053 -0.00353 -0.00299 -0.66303 D22 -1.50763 0.00180 0.00038 -0.00293 -0.00288 -1.51052 D23 2.64917 0.00096 -0.00014 -0.01919 -0.01941 2.62976 D24 0.70526 0.00097 0.00001 -0.01327 -0.01338 0.69188 D25 0.41493 0.00018 0.00006 0.00062 0.00061 0.41554 D26 1.97417 -0.00106 0.01719 0.11106 0.12844 2.10261 D27 -0.42007 -0.00017 -0.00011 -0.00016 -0.00006 -0.42013 D28 -2.94356 -0.00556 0.01083 0.06015 0.07094 -2.87262 D29 -2.20345 -0.00010 -0.00133 -0.04154 -0.04278 -2.24624 D30 -0.17784 -0.00014 -0.00095 -0.03899 -0.03984 -0.21768 D31 1.92105 -0.00022 -0.00176 -0.04690 -0.04858 1.87248 D32 0.71166 -0.00006 0.00249 -0.02499 -0.02259 0.68908 D33 2.73728 -0.00010 0.00288 -0.02244 -0.01964 2.71764 D34 -1.44702 -0.00018 0.00206 -0.03035 -0.02838 -1.47540 D35 -2.61070 -0.00023 0.00340 0.01190 0.01535 -2.59535 D36 -0.61431 0.00003 0.00324 0.01638 0.01968 -0.59463 D37 1.50030 -0.00005 0.00363 0.02358 0.02726 1.52756 D38 0.75446 -0.00009 -0.00028 -0.00064 -0.00097 0.75349 D39 2.75086 0.00017 -0.00043 0.00384 0.00335 2.75421 D40 -1.41772 0.00009 -0.00005 0.01104 0.01094 -1.40678 D41 1.09081 -0.00011 -0.00046 -0.04412 -0.04458 1.04623 D42 -3.10723 -0.00012 -0.00028 -0.04074 -0.04102 3.13494 D43 -1.04341 0.00001 -0.00078 -0.04356 -0.04434 -1.08775 D44 -1.02518 -0.00032 -0.00055 -0.04528 -0.04583 -1.07101 D45 1.05997 -0.00033 -0.00037 -0.04190 -0.04227 1.01770 D46 3.12380 -0.00020 -0.00087 -0.04472 -0.04560 3.07820 D47 3.12618 0.00003 -0.00087 -0.03967 -0.04054 3.08564 D48 -1.07186 0.00002 -0.00070 -0.03629 -0.03698 -1.10884 D49 0.99196 0.00015 -0.00120 -0.03911 -0.04030 0.95166 D50 1.08705 -0.00014 0.00076 0.01251 0.01328 1.10033 D51 -3.12278 -0.00005 0.00065 0.01296 0.01361 -3.10916 D52 -1.03131 -0.00024 0.00112 0.01165 0.01278 -1.01853 D53 -1.04979 0.00035 0.00052 0.02393 0.02444 -1.02535 D54 1.02357 0.00044 0.00040 0.02437 0.02477 1.04834 D55 3.11503 0.00024 0.00087 0.02307 0.02394 3.13897 D56 3.13890 -0.00014 0.00082 0.01438 0.01520 -3.12909 D57 -1.07094 -0.00005 0.00071 0.01483 0.01554 -1.05540 D58 1.02053 -0.00024 0.00118 0.01352 0.01470 1.03523 D59 -0.62743 -0.00060 0.00401 0.00189 0.00581 -0.62162 D60 -2.62657 -0.00086 0.00457 0.00898 0.01345 -2.61312 D61 1.48825 -0.00070 0.00461 0.01348 0.01801 1.50626 D62 2.70223 0.00053 0.00009 -0.01512 -0.01493 2.68730 D63 0.70309 0.00027 0.00065 -0.00803 -0.00729 0.69580 D64 -1.46528 0.00043 0.00069 -0.00352 -0.00273 -1.46801 D65 -0.47209 0.00402 -0.00418 0.04297 0.03853 -0.43356 D66 -2.48575 0.00233 -0.00450 0.03226 0.02753 -2.45822 D67 1.65601 0.00194 -0.00339 0.04083 0.03716 1.69316 D68 2.47469 0.00358 -0.00090 0.05643 0.05579 2.53048 D69 0.46103 0.00189 -0.00122 0.04573 0.04479 0.50582 D70 -1.68040 0.00149 -0.00011 0.05430 0.05442 -1.62598 D71 -3.08934 0.00031 -0.00103 -0.03409 -0.03510 -3.12445 D72 -1.00187 0.00021 -0.00123 -0.03362 -0.03483 -1.03670 D73 1.11060 0.00024 -0.00082 -0.02985 -0.03067 1.07993 D74 -1.02918 -0.00042 -0.00089 -0.04177 -0.04268 -1.07186 D75 1.05829 -0.00052 -0.00108 -0.04130 -0.04240 1.01589 D76 -3.11241 -0.00049 -0.00067 -0.03753 -0.03825 3.13252 D77 1.07464 -0.00002 -0.00053 -0.02828 -0.02878 1.04586 D78 -3.12108 -0.00012 -0.00072 -0.02780 -0.02850 3.13361 D79 -1.00860 -0.00009 -0.00032 -0.02404 -0.02435 -1.03295 D80 -2.11566 -0.00102 0.00052 -0.15622 -0.15483 -2.27049 D81 -0.98912 0.00135 0.00949 -0.09824 -0.08961 -1.07872 D82 -0.10791 -0.00078 0.00061 -0.14510 -0.14360 -0.25151 D83 1.01863 0.00159 0.00958 -0.08712 -0.07838 0.94025 D84 2.05183 -0.00111 -0.00029 -0.15946 -0.15891 1.89291 D85 -3.10482 0.00125 0.00868 -0.10148 -0.09369 3.08468 D86 3.11812 0.00251 -0.00133 -0.00833 -0.00966 3.10845 D87 -1.09910 0.00259 -0.00143 -0.00673 -0.00817 -1.10727 D88 1.03003 0.00257 -0.00123 -0.00173 -0.00298 1.02705 D89 -1.08170 -0.00268 0.00028 -0.01544 -0.01516 -1.09686 D90 0.98427 -0.00260 0.00018 -0.01384 -0.01367 0.97060 D91 3.11340 -0.00261 0.00038 -0.00884 -0.00847 3.10492 D92 1.03084 0.00002 -0.00032 -0.01559 -0.01587 1.01497 D93 3.09681 0.00010 -0.00042 -0.01399 -0.01438 3.08243 D94 -1.05725 0.00008 -0.00022 -0.00898 -0.00918 -1.06643 Item Value Threshold Converged? Maximum Force 0.005644 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.832111 0.001800 NO RMS Displacement 0.153453 0.001200 NO Predicted change in Energy=-2.298991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.317913 -0.283515 0.604804 2 12 0 3.815244 -0.521146 -0.081453 3 17 0 1.349726 -0.960571 -0.971989 4 17 0 -0.224915 -0.653740 2.889366 5 6 0 3.581440 1.551566 0.374860 6 1 0 4.433401 1.938840 0.955106 7 1 0 3.521538 2.209050 -0.511582 8 1 0 2.682037 1.766593 0.975441 9 8 0 -2.102430 -1.104432 0.044781 10 6 0 -2.829122 -2.028799 0.915843 11 1 0 -3.070642 -2.920587 0.330579 12 1 0 -2.124068 -2.302825 1.702693 13 6 0 -4.061076 -1.374922 1.515855 14 1 0 -4.771498 -1.032834 0.756617 15 1 0 -4.576706 -2.101082 2.152834 16 1 0 -3.775137 -0.526492 2.145138 17 6 0 -2.593785 -1.027754 -1.326727 18 1 0 -3.689109 -0.995887 -1.292777 19 1 0 -2.243874 -0.059627 -1.694676 20 6 0 -2.094716 -2.171129 -2.198255 21 1 0 -2.454393 -3.139930 -1.838694 22 1 0 -2.472793 -2.033293 -3.217303 23 1 0 -1.002547 -2.198292 -2.231963 24 8 0 -0.716226 1.620095 0.078103 25 6 0 -1.769498 2.336965 0.795753 26 1 0 -2.528391 1.578660 1.008760 27 1 0 -2.209480 3.056197 0.096354 28 6 0 0.117063 2.410248 -0.825770 29 1 0 1.123986 1.990438 -0.776767 30 1 0 0.154153 3.432599 -0.435328 31 6 0 -0.433661 2.377154 -2.240357 32 1 0 0.192549 3.004595 -2.883673 33 1 0 -0.414306 1.362749 -2.650620 34 1 0 -1.457703 2.763595 -2.286765 35 6 0 -1.251384 2.999012 2.058646 36 1 0 -2.080333 3.505456 2.565608 37 1 0 -0.826112 2.257191 2.739959 38 1 0 -0.487598 3.746790 1.823925 39 6 0 5.072566 -2.223440 -0.128881 40 1 0 5.798787 -2.232347 -0.954996 41 1 0 5.673830 -2.305517 0.788918 42 1 0 4.497511 -3.156430 -0.206759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.196475 0.000000 3 Cl 2.392843 2.657993 0.000000 4 Cl 2.316235 5.016596 4.181352 0.000000 5 C 4.315710 2.135187 3.620136 5.066997 0.000000 6 H 5.257049 2.740092 4.650734 5.671221 1.101137 7 H 4.711749 2.779432 3.869786 5.813599 1.105284 8 H 3.652399 2.763138 3.606239 4.239280 1.102660 9 O 2.042555 5.947691 3.601652 3.438001 6.282488 10 C 3.073911 6.885871 4.708268 3.545063 7.362539 11 H 3.821893 7.303596 5.007794 4.447938 8.015754 12 H 2.923212 6.452363 4.585064 2.781089 7.012296 13 C 4.004055 8.081878 5.969743 4.137967 8.262824 14 H 4.518733 8.642704 6.361029 5.036244 8.751939 15 H 4.882342 8.826838 6.796167 4.644929 9.113637 16 H 3.792633 7.910223 6.014078 3.629620 7.846747 17 C 3.076409 6.548512 3.960004 4.850451 6.905193 18 H 3.933605 7.616299 5.049160 5.441326 7.882349 19 H 3.007833 6.287162 3.774644 5.044067 6.388522 20 C 3.818017 6.490834 3.851410 5.628723 7.259348 21 H 4.323695 7.018139 4.469016 5.788460 7.958721 22 H 4.723741 7.187459 4.561121 6.651882 7.899911 23 H 3.490321 5.536120 2.941543 5.405402 6.470696 24 O 2.014894 5.014438 3.468528 3.648961 4.308445 25 C 3.001746 6.334638 4.871162 3.963997 5.424624 26 H 2.918405 6.770484 5.040918 3.718372 6.142687 27 H 3.871720 7.009015 5.472086 5.050054 5.989677 28 C 3.080926 4.777408 3.592111 4.827754 3.765735 29 H 3.026330 3.746249 2.966063 4.717176 2.749170 30 H 3.887702 5.400085 4.584468 5.281615 3.992616 31 C 3.897113 5.578011 3.991195 5.961875 4.862304 32 H 4.820966 5.779897 4.551499 6.847312 4.920764 33 H 3.649282 5.295165 3.365624 5.898605 5.015493 34 H 4.352605 6.592184 4.845586 6.323787 5.826339 35 C 3.709449 6.530104 5.623951 3.884113 5.318498 36 H 4.615970 7.614347 6.650211 4.565776 6.377518 37 H 3.357431 6.100960 5.372785 2.976118 5.051546 38 H 4.214073 6.352967 5.775132 4.535288 4.845191 39 C 5.775713 2.116816 4.020597 6.295798 4.089973 40 H 6.606432 2.761472 4.627293 7.318204 4.582919 41 H 6.326403 2.719534 4.858759 6.475758 4.407565 42 H 5.665738 2.725053 3.913556 6.176630 4.831428 6 7 8 9 10 6 H 0.000000 7 H 1.748050 0.000000 8 H 1.759931 1.764020 0.000000 9 O 7.266862 6.551162 5.656857 0.000000 10 C 8.275744 7.767096 6.691892 1.463313 0.000000 11 H 8.961849 8.395193 7.448411 2.077868 1.093688 12 H 7.845446 7.558631 6.339378 2.045797 1.091477 13 C 9.135185 8.628522 7.458602 2.464451 1.518315 14 H 9.674731 8.994031 7.964915 2.763288 2.188635 15 H 9.946736 9.552901 8.308701 3.399888 2.142294 16 H 8.652984 8.233032 6.951369 2.746537 2.159407 17 C 7.961707 6.966960 6.398644 1.458885 2.467102 18 H 8.924168 7.929396 7.305314 2.078075 2.585437 19 H 7.456623 6.307661 5.893149 2.034044 3.321891 20 C 8.333777 7.319368 6.956678 2.483771 3.202689 21 H 9.002274 8.129242 7.640435 2.795463 2.993745 22 H 8.993462 7.826264 7.654444 3.411912 4.148480 23 H 7.538090 6.546123 6.291575 2.754966 3.643321 24 O 5.233487 4.318940 3.517793 3.057077 4.298902 25 C 6.217705 5.451656 4.491523 3.538081 4.494121 26 H 6.971310 6.269807 5.213923 2.882651 3.621164 27 H 6.790715 5.825102 5.134473 4.162325 5.187745 28 C 4.693029 3.424858 3.199648 4.246997 5.605208 29 H 3.735542 2.422059 2.355390 4.545649 5.886107 30 H 4.740948 3.583597 3.340066 5.089923 6.368081 31 C 5.838784 4.319783 4.519040 4.486433 5.925558 32 H 5.818667 4.164358 4.756360 5.543183 6.992988 33 H 6.069053 4.558791 4.785263 4.025162 5.482115 34 H 6.774589 5.315227 5.364089 4.562172 5.924907 35 C 5.887151 5.478220 4.261923 4.649535 5.392044 36 H 6.890337 6.521559 5.313421 5.254153 5.823263 37 H 5.563230 5.429264 3.957439 4.493715 5.070419 38 H 5.314110 4.887987 3.832453 5.413629 6.297997 39 C 4.348348 4.711594 4.780640 7.263807 7.972829 40 H 4.786603 5.010837 5.425149 8.043692 8.830758 41 H 4.425025 5.167686 5.056451 7.903579 8.508400 42 H 5.226454 5.462034 5.378634 6.916154 7.497422 11 12 13 14 15 11 H 0.000000 12 H 1.777731 0.000000 13 C 2.185159 2.155901 0.000000 14 H 2.576438 3.084934 1.094608 0.000000 15 H 2.502085 2.501751 1.094954 1.768762 0.000000 16 H 3.085552 2.465186 1.094346 1.782445 1.766892 17 C 2.560639 3.320214 3.217723 3.013765 4.146245 18 H 2.592731 3.623572 2.858398 2.317962 3.725791 19 H 3.601430 4.072886 3.916597 3.653061 4.940949 20 C 2.812316 3.903281 4.277281 4.146342 5.009706 21 H 2.265749 3.653940 4.116999 4.067489 4.638503 22 H 3.705696 4.939698 5.035760 4.698617 5.767964 23 H 3.371254 4.092707 4.907003 4.949232 5.657783 24 O 5.121017 4.473322 4.714369 4.893225 5.749345 25 C 5.436104 4.740877 4.421310 4.513212 5.423868 26 H 4.582269 3.963703 3.365993 3.451812 4.364057 27 H 6.043046 5.595241 5.007814 4.870324 6.035759 28 C 6.317943 5.799038 6.104716 6.185207 7.159304 29 H 6.552808 5.927030 6.592923 6.800601 7.604011 30 H 7.165814 6.531195 6.684873 6.754470 7.726657 31 C 6.452088 6.348804 6.430034 6.279068 7.517947 32 H 7.489167 7.387163 7.525247 7.361679 8.612789 33 H 5.855821 5.942310 6.176834 6.027703 7.238568 34 H 6.462351 6.482933 6.193932 5.886959 7.287201 35 C 6.429430 5.384956 5.226881 5.508381 6.089137 36 H 6.875326 5.872194 5.370607 5.577714 6.151059 37 H 6.136156 4.853282 5.015542 5.506721 5.779810 38 H 7.304527 6.268219 6.252726 6.506593 7.143289 39 C 8.185900 7.426473 9.319257 9.955262 9.916130 40 H 8.988501 8.357028 10.200842 10.774942 10.831744 41 H 8.778051 7.851255 9.806265 10.522625 10.342898 42 H 7.590869 6.944059 8.910139 9.557839 9.435192 16 17 18 19 20 16 H 0.000000 17 C 3.701446 0.000000 18 H 3.470878 1.096313 0.000000 19 H 4.160157 1.093203 1.768279 0.000000 20 C 4.938999 1.521821 2.177883 2.175840 0.000000 21 H 4.944223 2.177804 2.533667 3.090846 1.094179 22 H 5.720343 2.144767 2.501886 2.503228 1.095628 23 H 5.444373 2.172936 3.089574 2.530506 1.093027 24 O 4.270528 3.536930 4.190550 2.880611 4.631999 25 C 3.747374 4.062721 4.376617 3.488686 5.421510 26 H 2.697664 3.500309 3.643162 3.173878 4.953174 27 H 4.414120 4.341831 4.531928 3.594069 5.709933 28 C 5.709637 4.406757 5.129015 3.525522 5.269222 29 H 6.234892 4.820141 5.687732 4.048186 5.449708 30 H 6.145936 5.314179 5.925992 4.419518 6.290238 31 C 6.231307 4.134519 4.782599 3.084240 4.842287 32 H 7.314373 5.142721 5.796731 4.091373 5.699956 33 H 6.153350 3.495329 4.258079 2.506851 3.939125 34 H 5.986396 4.072674 4.483402 2.989852 4.976456 35 C 4.336587 5.429331 5.756193 4.942443 6.750020 36 H 4.393832 5.996991 6.143077 5.557571 7.410683 37 H 4.098713 5.518465 5.919648 5.200354 6.753172 38 H 5.401113 6.095810 6.515865 5.473013 7.333657 39 C 9.291536 7.850951 8.923480 7.788716 7.460226 40 H 10.206899 8.486725 9.574085 8.363745 7.991047 41 H 9.710162 8.629142 9.680558 8.596644 8.324155 42 H 8.993592 7.488129 8.536283 7.566397 6.956603 21 22 23 24 25 21 H 0.000000 22 H 1.767922 0.000000 23 H 1.774599 1.777567 0.000000 24 O 5.417857 5.224219 4.471964 0.000000 25 C 6.116026 5.974814 5.506709 1.462296 0.000000 26 H 5.511675 5.559577 5.205368 2.037592 1.093763 27 H 6.495874 6.078861 5.872597 2.071842 1.095462 28 C 6.200232 5.672022 4.946671 1.461403 2.488738 29 H 6.344538 5.923128 4.917845 2.062604 3.311367 30 H 7.209167 6.672047 6.022690 2.075173 2.533063 31 C 5.889219 4.956260 4.610684 2.455247 3.317234 32 H 6.771520 5.709262 5.378013 3.393351 4.222978 33 H 5.009521 4.011434 3.633499 2.757410 3.829247 34 H 6.003812 4.990635 4.983020 2.729465 3.127483 35 C 7.370421 7.392670 6.744125 2.471914 1.517118 36 H 7.981163 8.017096 7.530675 3.406326 2.143450 37 H 7.262525 7.523880 6.678508 2.739242 2.162470 38 H 8.044251 7.922394 7.215220 2.760978 2.165181 39 C 7.772935 8.155179 6.428887 6.951670 8.274424 40 H 8.349827 8.577686 6.920256 7.638979 9.012363 41 H 8.583041 9.082477 7.328794 7.533160 8.772447 42 H 7.140900 7.675282 5.938865 7.076679 8.393916 26 27 28 29 30 26 H 0.000000 27 H 1.765589 0.000000 28 C 3.324976 2.584639 0.000000 29 H 4.086261 3.606962 1.092034 0.000000 30 H 3.566304 2.451760 1.094999 1.771154 0.000000 31 C 3.947435 3.012449 1.518370 2.172075 2.172009 32 H 4.958613 3.827920 2.143342 2.516971 2.485771 33 H 4.231670 3.692733 2.170180 2.504328 3.084630 34 H 3.662094 2.515957 2.176981 3.089172 2.544301 35 C 2.179543 2.184447 3.246405 3.833950 2.895417 36 H 2.517355 2.513112 4.186821 4.871798 3.742172 37 H 2.520954 3.088813 3.691535 4.030063 3.524905 38 H 3.087089 2.535014 3.028670 3.527829 2.369554 39 C 8.574656 8.997415 6.820098 5.811007 7.501698 40 H 9.366003 9.654344 7.338419 6.302178 8.013961 41 H 9.078083 9.558984 7.464805 6.450401 8.055531 42 H 8.559314 9.147258 7.110514 6.180278 7.895081 31 32 33 34 35 31 C 0.000000 32 H 1.095299 0.000000 33 H 1.094398 1.765856 0.000000 34 H 1.095514 1.771359 1.784219 0.000000 35 C 4.420046 5.148932 5.055219 4.356672 0.000000 36 H 5.204027 5.925498 5.880125 4.948086 1.095743 37 H 4.997195 5.763812 5.479776 5.091494 1.093317 38 H 4.289196 4.814036 5.070559 4.336537 1.094365 39 C 7.479461 7.663928 7.023224 8.495375 8.488322 40 H 7.857676 7.910453 7.375797 8.910089 9.281921 41 H 8.270753 8.469336 7.896327 9.274399 8.815261 42 H 7.685866 7.978521 7.107839 8.650878 8.721887 36 37 38 39 40 36 H 0.000000 37 H 1.778099 0.000000 38 H 1.773454 1.781184 0.000000 39 C 9.552198 7.943595 8.388833 0.000000 40 H 10.363280 8.814643 9.109946 1.099974 0.000000 41 H 9.851450 8.177659 8.698555 1.100277 1.749915 42 H 9.763953 8.144409 8.753824 1.098737 1.762699 41 42 41 H 0.000000 42 H 1.760441 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 0.288864 -0.172121 -0.416565 2 12 0 -3.895206 -0.415094 -0.204609 3 17 0 -1.540531 -1.041456 0.857512 4 17 0 0.434592 -0.189599 -2.728145 5 6 0 -3.599746 1.696845 -0.311556 6 1 0 -4.382987 2.187231 -0.910354 7 1 0 -3.628924 2.210831 0.666514 8 1 0 -2.640519 1.979488 -0.776159 9 8 0 1.998463 -1.109585 0.192093 10 6 0 2.806296 -1.907871 -0.730637 11 1 0 2.978368 -2.883412 -0.267102 12 1 0 2.186183 -2.043064 -1.618615 13 6 0 4.099298 -1.199364 -1.093189 14 1 0 4.728148 -0.992854 -0.221371 15 1 0 4.673992 -1.832366 -1.777265 16 1 0 3.887385 -0.258968 -1.611206 17 6 0 2.343019 -1.253053 1.602426 18 1 0 3.436019 -1.241819 1.686864 19 1 0 1.963214 -0.344018 2.076237 20 6 0 1.746665 -2.503415 2.232424 21 1 0 2.135292 -3.414614 1.767760 22 1 0 2.016176 -2.530407 3.294043 23 1 0 0.656862 -2.510038 2.148794 24 8 0 0.643061 1.619929 0.433669 25 6 0 1.771236 2.412656 -0.053274 26 1 0 2.542901 1.677996 -0.300509 27 1 0 2.140172 3.007191 0.789608 28 6 0 -0.275192 2.283087 1.357102 29 1 0 -1.274321 1.899017 1.140841 30 1 0 -0.263584 3.353382 1.126112 31 6 0 0.123072 2.023239 2.799085 32 1 0 -0.562959 2.560293 3.462871 33 1 0 0.053300 0.959102 3.044952 34 1 0 1.139257 2.374331 3.009450 35 6 0 1.393913 3.270276 -1.246489 36 1 0 2.275300 3.828338 -1.581718 37 1 0 1.037536 2.650336 -2.073539 38 1 0 0.615018 3.991355 -0.980030 39 6 0 -5.162690 -2.075294 -0.548314 40 1 0 -5.972005 -2.192449 0.187366 41 1 0 -5.664413 -2.003369 -1.524895 42 1 0 -4.605753 -3.022392 -0.555368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3520935 0.2162823 0.2005186 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 972.8471761052 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= 8741 LenP2D= 23555. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998629 -0.043609 0.025948 0.012854 Ang= -6.00 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.975305190 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= 8741 LenP2D= 23555. 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 0.003045675 -0.002081248 -0.000503635 2 12 0.000016437 0.001971621 -0.001387782 3 17 -0.002170097 -0.001030969 0.002106152 4 17 -0.000343927 0.000441091 -0.001033048 5 6 0.001634207 0.001218076 -0.001204535 6 1 -0.001591479 -0.000084445 0.000653442 7 1 -0.000367410 -0.002098220 0.001130076 8 1 0.001441218 0.000606373 0.000689210 9 8 -0.000476468 -0.001586873 -0.001362480 10 6 0.000197259 0.000608783 -0.000818441 11 1 -0.000606823 -0.000138007 0.000324253 12 1 0.000441187 0.000092291 -0.000604110 13 6 -0.000440519 0.000193170 0.001147281 14 1 0.000314862 -0.000303047 -0.000212263 15 1 -0.000276203 0.000054695 -0.000147505 16 1 -0.000012850 -0.000389361 -0.000362039 17 6 -0.000302828 -0.000286113 0.001447623 18 1 0.000844266 0.000189010 0.000339464 19 1 0.000092972 -0.000552993 -0.000146506 20 6 0.000055871 -0.000057305 0.000536797 21 1 -0.000245539 0.000106116 -0.000400555 22 1 0.000122988 -0.000245958 0.000271373 23 1 -0.000073492 0.000876292 0.000101345 24 8 -0.000030518 -0.002097184 0.001585740 25 6 0.001772100 -0.000252144 -0.004889103 26 1 0.000279631 0.000423994 0.000823890 27 1 -0.000046177 0.000569858 0.000464450 28 6 -0.001266406 0.003596569 -0.000337575 29 1 -0.001706074 -0.000325984 0.000985879 30 1 0.000570900 -0.000794222 0.000266728 31 6 0.000091540 0.000481256 -0.001182403 32 1 -0.000403936 0.000082596 -0.000057170 33 1 0.000399008 0.000065335 0.001122793 34 1 0.000282549 0.000030315 -0.000138605 35 6 -0.000037540 0.000601774 -0.000209058 36 1 0.000587020 0.000176738 -0.000022741 37 1 -0.000188632 0.000054010 -0.000034302 38 1 -0.000258333 0.000017745 0.000955391 39 6 -0.000301829 0.000340110 0.000740754 40 1 -0.001299789 0.000266690 -0.000483023 41 1 -0.000668656 -0.000156362 0.000157628 42 1 0.000925828 -0.000584074 -0.000313391 ------------------------------------------------------------------- Cartesian Forces: Max 0.004889103 RMS 0.001004978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008109240 RMS 0.001168950 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.26D-03 DEPred=-2.30D-03 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 5.2098D-01 1.8983D+00 Trust test= 5.47D-01 RLast= 6.33D-01 DXMaxT set to 5.21D-01 ITU= 1 0 -1 1 1 1 1 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00408 0.00494 0.00503 0.00517 Eigenvalues --- 0.00550 0.00633 0.00843 0.00868 0.00967 Eigenvalues --- 0.01000 0.01197 0.01249 0.01323 0.01405 Eigenvalues --- 0.02121 0.02680 0.02971 0.03775 0.04236 Eigenvalues --- 0.04278 0.04365 0.04437 0.04785 0.05265 Eigenvalues --- 0.05364 0.05394 0.05455 0.05512 0.05524 Eigenvalues --- 0.05610 0.05820 0.05844 0.05864 0.05884 Eigenvalues --- 0.06080 0.06434 0.07778 0.08047 0.08655 Eigenvalues --- 0.09457 0.09472 0.09692 0.09759 0.09818 Eigenvalues --- 0.11102 0.11242 0.11500 0.12100 0.12735 Eigenvalues --- 0.12900 0.12911 0.13170 0.13269 0.13533 Eigenvalues --- 0.13806 0.13856 0.14767 0.15322 0.15955 Eigenvalues --- 0.15981 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16012 Eigenvalues --- 0.16063 0.16117 0.16235 0.16660 0.20090 Eigenvalues --- 0.20988 0.21982 0.22092 0.22757 0.23805 Eigenvalues --- 0.24362 0.24564 0.25151 0.26286 0.28656 Eigenvalues --- 0.30287 0.30464 0.30685 0.30816 0.31485 Eigenvalues --- 0.32323 0.33648 0.33669 0.33719 0.33747 Eigenvalues --- 0.34186 0.34196 0.34215 0.34233 0.34255 Eigenvalues --- 0.34267 0.34270 0.34297 0.34319 0.34334 Eigenvalues --- 0.34359 0.34365 0.34381 0.34391 0.34407 Eigenvalues --- 0.34434 0.34446 0.34490 0.34574 0.35459 Eigenvalues --- 0.36278 0.36540 0.36937 0.43054 1.00183 RFO step: Lambda=-1.01366483D-03 EMin= 2.60209916D-03 Quartic linear search produced a step of -0.19565. Iteration 1 RMS(Cart)= 0.07598978 RMS(Int)= 0.00104607 Iteration 2 RMS(Cart)= 0.00223266 RMS(Int)= 0.00008103 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00008103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52182 -0.00261 -0.00487 -0.01149 -0.01635 4.50547 R2 4.37705 -0.00110 -0.00436 0.00282 -0.00154 4.37551 R3 3.85987 0.00088 -0.00227 0.00903 0.00675 3.86662 R4 3.80760 0.00408 0.00093 0.01517 0.01610 3.82370 R5 4.03492 -0.00165 -0.00184 -0.00444 -0.00628 4.02864 R6 4.00020 -0.00069 -0.00171 -0.00122 -0.00292 3.99728 R7 2.08085 -0.00092 0.00007 -0.00171 -0.00163 2.07921 R8 2.08868 -0.00270 -0.00090 -0.00463 -0.00558 2.08311 R9 2.08373 -0.00083 -0.00002 -0.00005 -0.00013 2.08359 R10 4.57703 -0.00046 0.00603 0.00332 0.00938 4.58641 R11 4.45104 0.00029 -0.00836 0.03774 0.02941 4.48045 R12 2.76526 -0.00029 -0.00021 -0.00042 -0.00063 2.76463 R13 2.75689 -0.00216 -0.00078 -0.00102 -0.00180 2.75509 R14 2.06677 0.00008 0.00013 -0.00009 0.00005 2.06682 R15 2.06259 -0.00018 0.00002 -0.00040 -0.00038 2.06222 R16 2.86920 0.00030 0.00009 0.00011 0.00020 2.86940 R17 2.06851 -0.00015 0.00004 -0.00011 -0.00007 2.06844 R18 2.06916 0.00001 -0.00009 0.00010 0.00001 2.06918 R19 2.06801 -0.00052 -0.00007 -0.00057 -0.00063 2.06738 R20 2.07173 -0.00083 -0.00031 -0.00064 -0.00095 2.07079 R21 2.06585 -0.00041 0.00052 -0.00162 -0.00109 2.06476 R22 2.87582 -0.00085 0.00024 -0.00122 -0.00099 2.87484 R23 2.06770 -0.00015 -0.00017 -0.00020 -0.00037 2.06733 R24 2.07044 -0.00032 -0.00009 -0.00021 -0.00030 2.07014 R25 2.06552 -0.00010 0.00002 0.00006 0.00008 2.06561 R26 2.76334 -0.00216 -0.00207 0.00183 -0.00023 2.76310 R27 2.76165 0.00082 0.00247 -0.00131 0.00116 2.76281 R28 2.06691 -0.00033 0.00045 -0.00089 -0.00044 2.06648 R29 2.07012 0.00009 -0.00030 0.00029 -0.00001 2.07011 R30 2.86694 0.00099 0.00168 0.00088 0.00255 2.86949 R31 2.06364 -0.00217 -0.00010 -0.00156 -0.00166 2.06198 R32 2.06925 -0.00062 -0.00078 -0.00009 -0.00087 2.06838 R33 2.86930 0.00007 0.00014 -0.00147 -0.00133 2.86797 R34 2.06981 -0.00015 -0.00017 -0.00009 -0.00026 2.06956 R35 2.06811 -0.00048 -0.00003 -0.00053 -0.00056 2.06755 R36 2.07022 -0.00025 -0.00020 -0.00020 -0.00041 2.06982 R37 2.07065 -0.00037 -0.00013 -0.00024 -0.00037 2.07029 R38 2.06607 -0.00012 0.00023 -0.00044 -0.00022 2.06585 R39 2.06805 -0.00038 0.00003 -0.00016 -0.00014 2.06791 R40 2.07865 -0.00049 0.00035 -0.00113 -0.00078 2.07786 R41 2.07922 -0.00023 -0.00044 0.00040 -0.00005 2.07918 R42 2.07631 0.00003 -0.00005 0.00025 0.00020 2.07652 A1 2.18553 -0.00016 -0.02800 0.03258 0.00442 2.18995 A2 1.89072 -0.00201 0.00524 -0.01154 -0.00589 1.88483 A3 1.80579 0.00291 0.00840 -0.00081 0.00790 1.81369 A4 1.81447 -0.00086 0.00384 -0.00817 -0.00389 1.81058 A5 2.00069 -0.00177 0.00765 -0.01769 -0.00973 1.99096 A6 1.70654 0.00226 0.01017 -0.00297 0.00769 1.71423 A7 2.58768 0.00261 0.00517 -0.00112 0.00405 2.59173 A8 1.94906 0.00253 -0.00254 0.01219 0.00965 1.95870 A9 1.99543 -0.00324 -0.00184 -0.01144 -0.01324 1.98219 A10 1.97688 -0.00020 0.00364 -0.00224 0.00140 1.97828 A11 1.82899 0.00085 0.00137 0.00686 0.00832 1.83731 A12 1.84990 -0.00124 -0.00325 0.00322 -0.00003 1.84987 A13 1.85107 0.00142 0.00249 -0.00776 -0.00550 1.84557 A14 1.65868 -0.00026 -0.00530 0.00348 -0.00209 1.65659 A15 1.72430 -0.00114 0.00171 -0.01555 -0.01401 1.71029 A16 2.12298 0.00010 0.00176 -0.00259 -0.00081 2.12216 A17 2.13044 0.00024 -0.00374 0.00632 0.00259 2.13303 A18 2.01037 -0.00034 0.00129 -0.00286 -0.00156 2.00882 A19 1.88200 0.00033 0.00037 0.00184 0.00220 1.88420 A20 1.84101 -0.00079 -0.00190 0.00063 -0.00127 1.83974 A21 1.94565 0.00069 0.00018 0.00012 0.00030 1.94595 A22 1.90045 0.00009 0.00017 -0.00099 -0.00082 1.89962 A23 1.96433 -0.00077 -0.00120 -0.00107 -0.00227 1.96206 A24 1.92555 0.00045 0.00230 -0.00040 0.00191 1.92746 A25 1.96828 -0.00073 0.00008 -0.00345 -0.00337 1.96490 A26 1.90327 0.00043 -0.00063 0.00212 0.00148 1.90476 A27 1.92743 -0.00006 0.00072 -0.00117 -0.00045 1.92698 A28 1.88087 0.00002 -0.00025 0.00012 -0.00012 1.88075 A29 1.90301 0.00034 -0.00041 0.00167 0.00125 1.90427 A30 1.87830 0.00004 0.00050 0.00093 0.00143 1.87973 A31 1.88485 -0.00024 0.00097 -0.00055 0.00042 1.88527 A32 1.82881 0.00038 0.00053 -0.00160 -0.00107 1.82775 A33 1.96974 -0.00034 -0.00011 -0.00002 -0.00013 1.96961 A34 1.88018 0.00000 -0.00134 0.00150 0.00016 1.88034 A35 1.94681 0.00067 0.00132 0.00292 0.00425 1.95106 A36 1.94726 -0.00048 -0.00145 -0.00241 -0.00386 1.94340 A37 1.94898 0.00043 0.00019 0.00224 0.00243 1.95142 A38 1.90178 0.00030 0.00054 -0.00039 0.00015 1.90193 A39 1.94337 -0.00115 -0.00056 -0.00313 -0.00370 1.93968 A40 1.87927 -0.00034 -0.00043 -0.00063 -0.00106 1.87821 A41 1.89293 0.00058 0.00013 0.00248 0.00261 1.89554 A42 1.89573 0.00019 0.00013 -0.00055 -0.00043 1.89531 A43 2.06833 0.00101 0.00682 -0.00514 0.00171 2.07004 A44 2.16491 0.00708 -0.00123 0.01360 0.01238 2.17729 A45 2.03665 -0.00811 -0.00625 -0.00795 -0.01420 2.02244 A46 1.82912 0.00046 0.00277 0.00235 0.00512 1.83423 A47 1.87322 0.00031 0.00050 -0.00141 -0.00090 1.87232 A48 1.95679 0.00016 0.00077 0.00270 0.00346 1.96025 A49 1.87638 0.00037 -0.00002 0.00050 0.00049 1.87687 A50 1.95777 -0.00074 -0.00378 0.00011 -0.00368 1.95409 A51 1.96289 -0.00045 0.00003 -0.00395 -0.00392 1.95896 A52 1.86518 0.00049 0.00161 0.00838 0.00999 1.87517 A53 1.87925 -0.00049 -0.00184 -0.00007 -0.00191 1.87734 A54 1.93652 0.00043 -0.00157 0.00090 -0.00067 1.93585 A55 1.88777 -0.00010 -0.00176 -0.00214 -0.00390 1.88387 A56 1.94751 -0.00081 0.00015 -0.00443 -0.00429 1.94322 A57 1.94425 0.00048 0.00327 -0.00216 0.00110 1.94535 A58 0.75589 -0.00023 0.00063 -0.00656 -0.00597 0.74992 A59 2.65290 -0.00001 0.00610 -0.01929 -0.01302 2.63988 A60 2.31835 0.00066 -0.00851 0.02779 0.01908 2.33743 A61 1.90429 0.00060 0.00075 0.00027 0.00102 1.90531 A62 1.94232 -0.00169 -0.00249 -0.00325 -0.00574 1.93659 A63 1.95069 0.00039 0.00091 -0.00079 0.00013 1.95082 A64 1.87621 0.00051 0.00061 0.00191 0.00251 1.87872 A65 1.88333 -0.00036 0.00020 0.00034 0.00054 1.88388 A66 1.90458 0.00058 0.00009 0.00172 0.00181 1.90639 A67 1.90548 0.00036 0.00028 0.00025 0.00053 1.90601 A68 1.93423 -0.00034 -0.00056 0.00170 0.00114 1.93537 A69 1.93691 0.00128 0.00248 0.00123 0.00371 1.94062 A70 1.89605 -0.00015 0.00009 -0.00223 -0.00213 1.89392 A71 1.88747 -0.00079 -0.00068 -0.00223 -0.00290 1.88457 A72 1.90266 -0.00040 -0.00166 0.00109 -0.00058 1.90208 A73 1.99927 -0.00155 -0.00434 -0.00014 -0.00448 1.99479 A74 1.94538 0.00000 0.00223 -0.00160 0.00064 1.94602 A75 1.95366 0.00159 0.00224 0.00215 0.00440 1.95807 A76 1.83909 0.00117 0.00181 0.00363 0.00544 1.84453 A77 1.86026 -0.00074 -0.00221 -0.00210 -0.00429 1.85596 A78 1.85645 -0.00047 0.00032 -0.00204 -0.00170 1.85475 D1 2.08096 -0.00218 -0.00893 -0.00022 -0.00900 2.07197 D2 -0.84013 -0.00214 -0.00541 -0.00479 -0.01003 -0.85017 D3 -0.27711 0.00000 0.01976 -0.02737 -0.00776 -0.28487 D4 3.08498 0.00005 0.02328 -0.03194 -0.00880 3.07618 D5 -2.33426 0.00135 0.00615 -0.00507 0.00106 -2.33320 D6 1.02783 0.00140 0.00967 -0.00964 0.00002 1.02785 D7 3.07972 -0.00037 -0.00002 -0.01712 -0.01738 3.06235 D8 -0.24242 -0.00139 -0.00486 -0.01464 -0.01968 -0.26210 D9 -0.76599 0.00067 -0.02481 0.01249 -0.01214 -0.77813 D10 2.19505 -0.00034 -0.02965 0.01496 -0.01445 2.18060 D11 1.14164 0.00036 -0.01164 -0.00382 -0.01550 1.12614 D12 -2.18050 -0.00066 -0.01648 -0.00135 -0.01780 -2.19830 D13 -0.20082 -0.00027 0.03609 -0.08983 -0.05369 -0.25451 D14 1.87202 0.00042 0.03476 -0.07997 -0.04516 1.82686 D15 -2.28780 -0.00035 0.03962 -0.10120 -0.06167 -2.34947 D16 -1.33301 -0.00047 -0.00357 -0.00290 -0.00648 -1.33949 D17 0.75300 -0.00004 -0.00265 0.00056 -0.00207 0.75093 D18 2.82988 0.00044 0.00086 -0.00168 -0.00083 2.82905 D19 1.52806 -0.00203 0.00595 -0.04889 -0.04291 1.48515 D20 -2.61555 -0.00022 0.00264 -0.03568 -0.03303 -2.64858 D21 -0.66303 -0.00067 0.00058 -0.03234 -0.03183 -0.69486 D22 -1.51052 0.00366 0.00056 0.04755 0.04812 -1.46240 D23 2.62976 0.00148 0.00380 0.03143 0.03517 2.66493 D24 0.69188 0.00045 0.00262 0.02564 0.02816 0.72004 D25 0.41554 0.00010 -0.00012 0.01858 0.01843 0.43397 D26 2.10261 0.00122 -0.02513 0.08704 0.06193 2.16454 D27 -0.42013 0.00037 0.00001 -0.01662 -0.01655 -0.43669 D28 -2.87262 0.00077 -0.01388 0.02790 0.01413 -2.85849 D29 -2.24624 -0.00019 0.00837 -0.02367 -0.01531 -2.26155 D30 -0.21768 -0.00033 0.00779 -0.02364 -0.01586 -0.23354 D31 1.87248 0.00010 0.00950 -0.02367 -0.01418 1.85830 D32 0.68908 -0.00017 0.00442 -0.01829 -0.01385 0.67522 D33 2.71764 -0.00031 0.00384 -0.01826 -0.01440 2.70323 D34 -1.47540 0.00012 0.00555 -0.01829 -0.01272 -1.48811 D35 -2.59535 0.00001 -0.00300 -0.00370 -0.00672 -2.60207 D36 -0.59463 0.00009 -0.00385 -0.00300 -0.00686 -0.60149 D37 1.52756 -0.00044 -0.00533 -0.00702 -0.01236 1.51520 D38 0.75349 0.00001 0.00019 -0.00794 -0.00774 0.74575 D39 2.75421 0.00009 -0.00066 -0.00723 -0.00788 2.74633 D40 -1.40678 -0.00044 -0.00214 -0.01125 -0.01338 -1.42017 D41 1.04623 0.00021 0.00872 -0.01826 -0.00953 1.03669 D42 3.13494 0.00006 0.00803 -0.01885 -0.01083 3.12411 D43 -1.08775 0.00033 0.00868 -0.01713 -0.00845 -1.09620 D44 -1.07101 -0.00017 0.00897 -0.01995 -0.01099 -1.08199 D45 1.01770 -0.00032 0.00827 -0.02055 -0.01228 1.00542 D46 3.07820 -0.00005 0.00892 -0.01883 -0.00991 3.06830 D47 3.08564 -0.00006 0.00793 -0.01765 -0.00972 3.07592 D48 -1.10884 -0.00022 0.00724 -0.01825 -0.01102 -1.11985 D49 0.95166 0.00005 0.00789 -0.01652 -0.00864 0.94302 D50 1.10033 0.00005 -0.00260 0.00989 0.00729 1.10762 D51 -3.10916 0.00009 -0.00266 0.01023 0.00756 -3.10160 D52 -1.01853 -0.00019 -0.00250 0.00735 0.00485 -1.01368 D53 -1.02535 0.00011 -0.00478 0.00846 0.00368 -1.02167 D54 1.04834 0.00015 -0.00485 0.00880 0.00395 1.05229 D55 3.13897 -0.00013 -0.00468 0.00592 0.00124 3.14021 D56 -3.12909 -0.00002 -0.00297 0.00619 0.00322 -3.12587 D57 -1.05540 0.00002 -0.00304 0.00653 0.00349 -1.05191 D58 1.03523 -0.00026 -0.00288 0.00365 0.00077 1.03601 D59 -0.62162 0.00067 -0.00114 0.00029 -0.00083 -0.62245 D60 -2.61312 -0.00009 -0.00263 -0.00075 -0.00336 -2.61649 D61 1.50626 0.00015 -0.00352 0.00346 -0.00004 1.50621 D62 2.68730 0.00012 0.00292 -0.00422 -0.00133 2.68597 D63 0.69580 -0.00065 0.00143 -0.00527 -0.00386 0.69194 D64 -1.46801 -0.00040 0.00053 -0.00106 -0.00054 -1.46855 D65 -0.43356 0.00044 -0.00754 0.01488 0.00739 -0.42617 D66 -2.45822 0.00055 -0.00539 0.01318 0.00784 -2.45038 D67 1.69316 0.00002 -0.00727 0.01535 0.00814 1.70130 D68 2.53048 0.00026 -0.01092 0.01753 0.00656 2.53704 D69 0.50582 0.00038 -0.00876 0.01583 0.00701 0.51283 D70 -1.62598 -0.00016 -0.01065 0.01799 0.00731 -1.61867 D71 -3.12445 0.00000 0.00687 -0.02276 -0.01590 -3.14035 D72 -1.03670 -0.00016 0.00681 -0.02430 -0.01749 -1.05419 D73 1.07993 -0.00003 0.00600 -0.02093 -0.01492 1.06501 D74 -1.07186 0.00020 0.00835 -0.01789 -0.00954 -1.08140 D75 1.01589 0.00003 0.00830 -0.01942 -0.01113 1.00476 D76 3.13252 0.00016 0.00748 -0.01605 -0.00856 3.12396 D77 1.04586 -0.00019 0.00563 -0.02004 -0.01441 1.03146 D78 3.13361 -0.00036 0.00558 -0.02158 -0.01600 3.11761 D79 -1.03295 -0.00023 0.00476 -0.01820 -0.01343 -1.04638 D80 -2.27049 0.00013 0.03029 -0.07153 -0.04125 -2.31174 D81 -1.07872 0.00074 0.01753 -0.04440 -0.02686 -1.10558 D82 -0.25151 -0.00023 0.02810 -0.06840 -0.04033 -0.29184 D83 0.94025 0.00038 0.01534 -0.04127 -0.02593 0.91432 D84 1.89291 -0.00023 0.03109 -0.07543 -0.04434 1.84857 D85 3.08468 0.00038 0.01833 -0.04830 -0.02994 3.05474 D86 3.10845 -0.00009 0.00189 -0.01103 -0.00914 3.09932 D87 -1.10727 -0.00010 0.00160 -0.01048 -0.00887 -1.11614 D88 1.02705 -0.00028 0.00058 -0.01115 -0.01056 1.01649 D89 -1.09686 0.00029 0.00297 -0.00278 0.00019 -1.09667 D90 0.97060 0.00028 0.00267 -0.00223 0.00045 0.97105 D91 3.10492 0.00010 0.00166 -0.00290 -0.00124 3.10369 D92 1.01497 -0.00007 0.00310 -0.01010 -0.00700 1.00797 D93 3.08243 -0.00008 0.00281 -0.00954 -0.00674 3.07569 D94 -1.06643 -0.00026 0.00180 -0.01022 -0.00842 -1.07485 Item Value Threshold Converged? Maximum Force 0.008109 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.384516 0.001800 NO RMS Displacement 0.076132 0.001200 NO Predicted change in Energy=-6.260168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.344797 -0.300720 0.651647 2 12 0 3.822979 -0.481146 -0.098307 3 17 0 1.340470 -1.035582 -0.866318 4 17 0 -0.319446 -0.619839 2.944828 5 6 0 3.625859 1.573564 0.434761 6 1 0 4.485558 1.936641 1.017592 7 1 0 3.557289 2.249548 -0.433271 8 1 0 2.733436 1.782292 1.047720 9 8 0 -2.124713 -1.122839 0.066274 10 6 0 -2.874572 -2.027415 0.937917 11 1 0 -3.123502 -2.922504 0.360807 12 1 0 -2.181613 -2.303166 1.734571 13 6 0 -4.104690 -1.350485 1.516001 14 1 0 -4.794317 -0.999713 0.741754 15 1 0 -4.644986 -2.064980 2.145697 16 1 0 -3.814017 -0.504943 2.146420 17 6 0 -2.589189 -1.068307 -1.314614 18 1 0 -3.684509 -1.037618 -1.302841 19 1 0 -2.233257 -0.105701 -1.689485 20 6 0 -2.065628 -2.219704 -2.159908 21 1 0 -2.430420 -3.186423 -1.800489 22 1 0 -2.417882 -2.094502 -3.189615 23 1 0 -0.972749 -2.239471 -2.165397 24 8 0 -0.708639 1.608223 0.087942 25 6 0 -1.781271 2.343252 0.756627 26 1 0 -2.558332 1.598826 0.951096 27 1 0 -2.184569 3.060099 0.033092 28 6 0 0.154893 2.397078 -0.789280 29 1 0 1.161613 1.982639 -0.715982 30 1 0 0.181187 3.418080 -0.395731 31 6 0 -0.352280 2.366127 -2.219360 32 1 0 0.288710 2.999281 -2.841956 33 1 0 -0.312430 1.351523 -2.626847 34 1 0 -1.377020 2.745360 -2.295320 35 6 0 -1.309387 3.018134 2.032405 36 1 0 -2.150025 3.550714 2.490568 37 1 0 -0.934203 2.281183 2.747412 38 1 0 -0.520043 3.747250 1.825522 39 6 0 5.061782 -2.185843 -0.281988 40 1 0 5.725531 -2.170374 -1.158473 41 1 0 5.723115 -2.299534 0.589946 42 1 0 4.480486 -3.115800 -0.350811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.238554 0.000000 3 Cl 2.384190 2.657083 0.000000 4 Cl 2.315418 5.141944 4.177678 0.000000 5 C 4.396144 2.131865 3.704517 5.164966 0.000000 6 H 5.335918 2.744072 4.719619 5.773897 1.100272 7 H 4.786146 2.763961 3.986715 5.888465 1.102333 8 H 3.737824 2.761092 3.680259 4.323117 1.102589 9 O 2.046128 5.984471 3.589546 3.434832 6.362032 10 C 3.076230 6.951395 4.691010 3.540852 7.448209 11 H 3.831389 7.377304 4.999336 4.454454 8.110115 12 H 2.925134 6.537150 4.558120 2.786751 7.102483 13 C 3.998238 8.136932 5.951838 4.111382 8.335497 14 H 4.504990 8.673661 6.342144 5.002231 8.809958 15 H 4.882256 8.902275 6.779201 4.630047 9.196367 16 H 3.783059 7.960092 5.993905 3.586458 7.912124 17 C 3.081018 6.552866 3.955283 4.847237 6.976146 18 H 3.939126 7.623840 5.043905 5.435152 7.954810 19 H 3.014168 6.273021 3.783360 5.040225 6.454579 20 C 3.814263 6.476764 3.831060 5.627349 7.315340 21 H 4.323202 7.022887 4.440541 5.793237 8.020744 22 H 4.719176 7.148947 4.543592 6.649019 7.944659 23 H 3.476898 5.510315 2.913407 5.400409 6.515156 24 O 2.023414 4.993566 3.478385 3.643834 4.348489 25 C 3.010824 6.333699 4.878087 3.962962 5.471112 26 H 2.932180 6.793280 5.044180 3.729619 6.205760 27 H 3.881040 6.974834 5.478087 5.049637 6.011006 28 C 3.099043 4.713434 3.632448 4.823935 3.771479 29 H 3.058334 3.678944 3.027251 4.729478 2.750284 30 H 3.899119 5.343694 4.626067 5.264481 3.994712 31 C 3.918521 5.480749 4.033330 5.965393 4.847484 32 H 4.847329 5.668512 4.614051 6.852354 4.889387 33 H 3.671440 5.182064 3.395558 5.910151 4.993282 34 H 4.362190 6.502091 4.870557 6.316817 5.818526 35 C 3.721790 6.567044 5.644196 3.879091 5.384784 36 H 4.634007 7.657345 6.669809 4.577214 6.441762 37 H 3.377255 6.193493 5.406858 2.972008 5.161709 38 H 4.218383 6.359425 5.795083 4.512710 4.883403 39 C 5.801418 2.115269 3.938617 6.467017 4.087633 40 H 6.604621 2.756293 4.538928 7.468801 4.578656 41 H 6.388945 2.718593 4.788095 6.699207 4.407205 42 H 5.675645 2.727174 3.801678 6.334856 4.830905 6 7 8 9 10 6 H 0.000000 7 H 1.750599 0.000000 8 H 1.759165 1.757952 0.000000 9 O 7.345822 6.626288 5.744966 0.000000 10 C 8.360119 7.844834 6.780537 1.462979 0.000000 11 H 9.052096 8.486086 7.543917 2.079213 1.093712 12 H 7.933548 7.639486 6.428098 2.044413 1.091278 13 C 9.211186 8.687107 7.536149 2.464516 1.518422 14 H 9.737265 9.038125 8.031204 2.756486 2.186337 15 H 10.032567 9.619956 8.393340 3.400500 2.143480 16 H 8.724592 8.281194 7.021946 2.750008 2.158924 17 C 8.032493 7.040180 6.483585 1.457932 2.464798 18 H 8.998923 8.000329 7.393717 2.077186 2.580056 19 H 7.526081 6.376182 5.977027 2.032004 3.317757 20 C 8.383898 7.387333 7.023949 2.482437 3.207474 21 H 9.056385 8.201935 7.711409 2.799400 3.006566 22 H 9.033724 7.884851 7.714960 3.410409 4.153262 23 H 7.573932 6.608540 6.343068 2.748499 3.645882 24 O 5.286945 4.345240 3.577618 3.076432 4.316432 25 C 6.285426 5.470363 4.558727 3.550820 4.508980 26 H 7.052299 6.304026 5.295829 2.894545 3.640028 27 H 6.835348 5.817510 5.181606 4.183497 5.213215 28 C 4.715024 3.424151 3.225123 4.279998 5.633560 29 H 3.749134 2.427021 2.370952 4.588666 5.925091 30 H 4.766524 3.572806 3.357578 5.113762 6.385115 31 C 5.836693 4.299818 4.531701 4.531945 5.969386 32 H 5.799901 4.128859 4.752613 5.592342 7.039991 33 H 6.053510 4.537946 4.792212 4.081634 5.539796 34 H 6.782274 5.297213 5.385097 4.593379 5.956161 35 C 5.981710 5.509522 4.340661 4.655972 5.394930 36 H 6.986118 6.543341 5.390485 5.264972 5.835342 37 H 5.699543 5.503749 4.073012 4.493682 5.059973 38 H 5.383966 4.895906 3.879583 5.421041 6.299080 39 C 4.360712 4.686051 4.789092 7.273030 8.031126 40 H 4.810443 4.976234 5.426185 8.013967 8.853082 41 H 4.433915 5.141199 5.080259 7.952814 8.609027 42 H 5.234473 5.444819 5.385106 6.911911 7.546011 11 12 13 14 15 11 H 0.000000 12 H 1.777065 0.000000 13 C 2.183677 2.157219 0.000000 14 H 2.575630 3.083974 1.094571 0.000000 15 H 2.497217 2.508776 1.094961 1.768657 0.000000 16 H 3.083800 2.463324 1.094011 1.782939 1.767548 17 C 2.555499 3.314894 3.223159 3.015948 4.146493 18 H 2.575898 3.617482 2.867108 2.326688 3.724298 19 H 3.595917 4.068867 3.914957 3.642693 4.935973 20 C 2.822593 3.897100 4.292508 4.165785 5.021480 21 H 2.284998 3.652218 4.144026 4.102769 4.662008 22 H 3.713352 4.934265 5.053880 4.722464 5.781558 23 H 3.387327 4.083523 4.914473 4.959124 5.665801 24 O 5.141353 4.492216 4.725089 4.890968 5.763818 25 C 5.448527 4.765065 4.429291 4.500453 5.437176 26 H 4.594593 3.997660 3.377688 3.434510 4.382313 27 H 6.064695 5.626690 5.033799 4.878018 6.064914 28 C 6.353623 5.824206 6.123936 6.194911 7.180730 29 H 6.601675 5.962424 6.620076 6.818542 7.634724 30 H 7.190016 6.546271 6.690491 6.750289 7.733999 31 C 6.504349 6.386104 6.468903 6.311004 7.557496 32 H 7.547743 7.427183 7.564009 7.394058 8.652444 33 H 5.924147 5.989371 6.232598 6.079728 7.295252 34 H 6.498453 6.509608 6.224331 5.909933 7.317212 35 C 6.432452 5.400529 5.212026 5.472989 6.080880 36 H 6.883756 5.902579 5.365841 5.545900 6.154655 37 H 6.129215 4.857791 4.975678 5.448617 5.746399 38 H 7.308147 6.275079 6.239583 6.479014 7.134401 39 C 8.243465 7.519777 9.378421 9.979861 10.006477 40 H 9.009955 8.420823 10.220483 10.754000 10.884680 41 H 8.871484 7.987171 9.916855 10.598535 10.486795 42 H 7.639659 7.027998 8.961393 9.575672 9.518981 16 17 18 19 20 16 H 0.000000 17 C 3.714342 0.000000 18 H 3.492551 1.095813 0.000000 19 H 4.168016 1.092624 1.767511 0.000000 20 C 4.953961 1.521299 2.180062 2.172189 0.000000 21 H 4.968175 2.178921 2.537274 3.089021 1.093985 22 H 5.740135 2.144306 2.506246 2.497960 1.095470 23 H 5.447307 2.169870 3.089029 2.523559 1.093071 24 O 4.283243 3.559136 4.217885 2.901938 4.641904 25 C 3.765076 4.072040 4.392494 3.490719 5.422877 26 H 2.726057 3.499713 3.646826 3.159708 4.949977 27 H 4.453176 4.361624 4.563531 3.604432 5.718366 28 C 5.726456 4.451388 5.177054 3.574567 5.303207 29 H 6.256061 4.871874 5.740318 4.102927 5.491784 30 H 6.149332 5.352289 5.968224 4.463224 6.320214 31 C 6.267910 4.197341 4.850695 3.150996 4.895809 32 H 7.348187 5.211560 5.869575 4.162862 5.765926 33 H 6.204164 3.572278 4.339575 2.586837 4.005671 34 H 6.019342 4.120096 4.540973 3.037881 5.014416 35 C 4.324146 5.435019 5.763175 4.946144 6.751469 36 H 4.397233 6.000636 6.147957 5.554200 7.411597 37 H 4.051792 5.518888 5.914657 5.202962 6.754250 38 H 5.388356 6.109944 6.534176 5.489591 7.340097 39 C 9.354271 7.800805 8.880212 7.715285 7.370732 40 H 10.232250 8.388892 9.479074 8.239367 7.855410 41 H 9.828532 8.616128 9.678764 8.562276 8.260301 42 H 9.047182 7.423035 8.478936 7.478442 6.850360 21 22 23 24 25 21 H 0.000000 22 H 1.766953 0.000000 23 H 1.776142 1.777202 0.000000 24 O 5.433170 5.232023 4.466771 0.000000 25 C 6.126789 5.972583 5.494841 1.462171 0.000000 26 H 5.521430 5.550305 5.192218 2.041197 1.093532 27 H 6.514714 6.083599 5.864069 2.071068 1.095455 28 C 6.235533 5.705705 4.966171 1.462018 2.478196 29 H 6.387336 5.962778 4.947982 2.069861 3.310466 30 H 7.239703 6.704439 6.039137 2.073960 2.516828 31 C 5.943479 5.010521 4.647519 2.454598 3.301368 32 H 6.836759 5.778679 5.430795 3.393237 4.202975 33 H 5.075600 4.077343 3.680244 2.755532 3.819543 34 H 6.044879 5.030648 5.002884 2.723922 3.104752 35 C 7.378639 7.391705 6.736266 2.475820 1.518470 36 H 7.992547 8.012783 7.522648 3.409322 2.144877 37 H 7.267516 7.523045 6.676338 2.752550 2.164394 38 H 8.054398 7.929657 7.209245 2.762280 2.168973 39 C 7.709740 8.025460 6.321841 6.915890 8.271565 40 H 8.244033 8.393239 6.773893 7.565044 8.966187 41 H 8.542885 8.977914 7.240864 7.542548 8.826044 42 H 7.061669 7.529232 5.813643 7.031067 8.380767 26 27 28 29 30 26 H 0.000000 27 H 1.765715 0.000000 28 C 3.320799 2.566900 0.000000 29 H 4.094441 3.594296 1.091154 0.000000 30 H 3.553673 2.430810 1.094540 1.767565 0.000000 31 C 3.937919 2.985367 1.517666 2.167736 2.171823 32 H 4.945116 3.792982 2.143370 2.513023 2.484144 33 H 4.231655 3.674154 2.165231 2.494497 3.080940 34 H 3.639952 2.484491 2.176285 3.085565 2.547352 35 C 2.177964 2.182878 3.239095 3.838193 2.877084 36 H 2.519237 2.506209 4.171442 4.869062 3.712528 37 H 2.515980 3.088309 3.702397 4.059146 3.523630 38 H 3.087875 2.540793 3.019221 3.521514 2.352454 39 C 8.597113 8.951468 6.733354 5.725025 7.432166 40 H 9.342352 9.557581 7.213178 6.186491 7.909004 41 H 9.160240 9.569076 7.413874 6.391382 8.023443 42 H 8.571325 9.094617 7.021027 6.094452 7.821609 31 32 33 34 35 31 C 0.000000 32 H 1.095161 0.000000 33 H 1.094100 1.767130 0.000000 34 H 1.095300 1.771425 1.784949 0.000000 35 C 4.406662 5.129685 5.047786 4.336840 0.000000 36 H 5.178663 5.889594 5.865248 4.914352 1.095549 37 H 5.001466 5.766473 5.489401 5.083374 1.093203 38 H 4.277466 4.795716 5.060257 4.326608 1.094292 39 C 7.333887 7.498077 6.847881 8.356341 8.545735 40 H 7.658009 7.688854 7.142609 8.712238 9.305504 41 H 8.159106 8.329955 7.752792 9.175382 8.933889 42 H 7.543117 7.821189 6.936091 8.511444 8.765129 36 37 38 39 40 36 H 0.000000 37 H 1.776485 0.000000 38 H 1.771371 1.780663 0.000000 39 C 9.623165 8.067429 8.414271 0.000000 40 H 10.395707 8.912034 9.106574 1.099559 0.000000 41 H 9.991201 8.364060 8.778796 1.100253 1.753185 42 H 9.822398 8.248955 8.766023 1.098845 1.759626 41 42 41 H 0.000000 42 H 1.759386 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 0.317720 -0.162997 -0.444311 2 12 0 -3.910166 -0.400637 -0.260340 3 17 0 -1.540163 -1.136604 0.689147 4 17 0 0.579357 -0.046558 -2.741951 5 6 0 -3.657154 1.713376 -0.368876 6 1 0 -4.439198 2.195589 -0.974250 7 1 0 -3.700087 2.213435 0.612569 8 1 0 -2.696297 2.016016 -0.817056 9 8 0 2.014493 -1.114182 0.190392 10 6 0 2.870924 -1.853777 -0.736879 11 1 0 3.049975 -2.845702 -0.312341 12 1 0 2.283707 -1.962139 -1.650291 13 6 0 4.160475 -1.104313 -1.021426 14 1 0 4.746849 -0.918012 -0.116140 15 1 0 4.778037 -1.698504 -1.702963 16 1 0 3.946856 -0.150268 -1.512367 17 6 0 2.303253 -1.328092 1.603341 18 1 0 3.391378 -1.316765 1.732419 19 1 0 1.899258 -0.446048 2.105949 20 6 0 1.683560 -2.607132 2.145916 21 1 0 2.094441 -3.496278 1.658680 22 1 0 1.904373 -2.683727 3.216163 23 1 0 0.598592 -2.606602 2.013070 24 8 0 0.600286 1.599300 0.508932 25 6 0 1.744601 2.425810 0.127660 26 1 0 2.543047 1.716189 -0.106293 27 1 0 2.051598 2.986634 1.017183 28 6 0 -0.369126 2.226379 1.405878 29 1 0 -1.357087 1.852390 1.132599 30 1 0 -0.350666 3.303324 1.211288 31 6 0 -0.043753 1.918485 2.855928 32 1 0 -0.759988 2.436051 3.502852 33 1 0 -0.129604 0.846483 3.057164 34 1 0 0.961911 2.257053 3.127394 35 6 0 1.432243 3.336558 -1.046530 36 1 0 2.321048 3.929273 -1.289311 37 1 0 1.152167 2.753855 -1.928067 38 1 0 0.620131 4.029055 -0.804874 39 6 0 -5.154788 -2.085487 -0.554561 40 1 0 -5.922523 -2.221667 0.220723 41 1 0 -5.701959 -2.021197 -1.506941 42 1 0 -4.582546 -3.022864 -0.590961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3527665 0.2153609 0.1981453 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 971.3225118389 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= 8730 LenP2D= 23505. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 -0.020684 0.012143 -0.004183 Ang= -2.79 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.976192717 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8730 LenP2D= 23505. 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 0.001902310 -0.001292455 -0.000427395 2 12 0.000096654 -0.000000309 -0.000928276 3 17 -0.001299260 0.000616342 0.001603828 4 17 -0.000352417 0.000506957 -0.000861386 5 6 -0.000786707 0.000268047 -0.000734739 6 1 -0.001083202 -0.000271270 0.000237750 7 1 0.000264884 -0.000357056 -0.000045566 8 1 0.001486810 0.000401741 0.000917362 9 8 -0.000396219 -0.001475919 -0.001015762 10 6 0.000280969 0.000305957 -0.000392570 11 1 -0.000348273 -0.000030010 -0.000030299 12 1 0.000258539 -0.000042418 -0.000276651 13 6 -0.000203754 0.000201149 0.000832936 14 1 0.000127835 -0.000189209 -0.000147550 15 1 -0.000152539 0.000066358 -0.000109857 16 1 -0.000019371 -0.000231808 -0.000291668 17 6 0.000176942 0.000061046 0.001233238 18 1 0.000516034 0.000007621 0.000271466 19 1 0.000076046 -0.000019432 -0.000516638 20 6 -0.000013245 -0.000056329 0.000345337 21 1 -0.000124577 0.000015869 -0.000104671 22 1 0.000056707 -0.000165448 0.000152509 23 1 -0.000133939 0.000504855 0.000092830 24 8 0.000388936 -0.001794867 0.001922013 25 6 0.001594659 0.000360413 -0.003754039 26 1 0.000373293 0.000028755 0.000672930 27 1 -0.000142668 0.000344362 0.000331171 28 6 -0.001435852 0.003718030 -0.000560092 29 1 -0.001426723 -0.001402549 0.001912792 30 1 0.000520821 -0.000522596 0.000278498 31 6 0.000112334 0.000170640 -0.001044337 32 1 -0.000336854 0.000031886 -0.000150601 33 1 -0.000001050 0.000099635 0.000540036 34 1 0.000185673 -0.000036708 -0.000294381 35 6 0.000094513 0.000200303 -0.000130355 36 1 0.000248082 0.000119095 -0.000136603 37 1 0.000089389 -0.000125821 -0.000247253 38 1 -0.000227820 -0.000077451 0.000609026 39 6 -0.000094037 0.000111499 0.000888521 40 1 -0.000555870 0.000296657 -0.000267739 41 1 -0.000144767 -0.000175582 -0.000138733 42 1 0.000427715 -0.000169977 -0.000235082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754039 RMS 0.000791021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503925 RMS 0.000661786 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 Update second derivatives using D2CorX and points 12 13 DE= -8.88D-04 DEPred=-6.26D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.7618D-01 6.0417D-01 Trust test= 1.42D+00 RLast= 2.01D-01 DXMaxT set to 6.04D-01 ITU= 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00402 0.00497 0.00502 0.00516 Eigenvalues --- 0.00551 0.00629 0.00840 0.00871 0.00968 Eigenvalues --- 0.01002 0.01200 0.01249 0.01312 0.01426 Eigenvalues --- 0.02139 0.02693 0.02946 0.03720 0.04114 Eigenvalues --- 0.04241 0.04386 0.04446 0.04809 0.05288 Eigenvalues --- 0.05369 0.05384 0.05474 0.05513 0.05519 Eigenvalues --- 0.05588 0.05732 0.05829 0.05842 0.05873 Eigenvalues --- 0.05925 0.06670 0.07794 0.08130 0.08608 Eigenvalues --- 0.09322 0.09471 0.09621 0.09700 0.09810 Eigenvalues --- 0.11112 0.11157 0.11422 0.11851 0.12314 Eigenvalues --- 0.12755 0.12914 0.13031 0.13196 0.13438 Eigenvalues --- 0.13775 0.13845 0.14646 0.15412 0.15749 Eigenvalues --- 0.15958 0.15981 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16019 0.16199 0.16272 0.16560 0.19778 Eigenvalues --- 0.20973 0.21640 0.22049 0.22305 0.23027 Eigenvalues --- 0.23934 0.24440 0.24601 0.25498 0.29180 Eigenvalues --- 0.30276 0.30462 0.30704 0.30806 0.31373 Eigenvalues --- 0.32234 0.33592 0.33669 0.33718 0.33737 Eigenvalues --- 0.34186 0.34194 0.34203 0.34233 0.34254 Eigenvalues --- 0.34267 0.34270 0.34298 0.34312 0.34325 Eigenvalues --- 0.34365 0.34365 0.34382 0.34390 0.34417 Eigenvalues --- 0.34435 0.34446 0.34518 0.34570 0.35340 Eigenvalues --- 0.36467 0.36768 0.38257 0.39145 1.03251 RFO step: Lambda=-7.29655583D-04 EMin= 2.50923883D-03 Quartic linear search produced a step of 0.36247. Iteration 1 RMS(Cart)= 0.05614269 RMS(Int)= 0.00075013 Iteration 2 RMS(Cart)= 0.00128560 RMS(Int)= 0.00012417 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00012417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50547 -0.00213 -0.00593 -0.01302 -0.01895 4.48652 R2 4.37551 -0.00093 -0.00056 -0.01514 -0.01570 4.35980 R3 3.86662 0.00033 0.00245 0.00453 0.00697 3.87360 R4 3.82370 0.00129 0.00584 0.01145 0.01729 3.84099 R5 4.02864 0.00010 -0.00228 -0.00050 -0.00278 4.02586 R6 3.99728 -0.00028 -0.00106 -0.00331 -0.00437 3.99291 R7 2.07921 -0.00081 -0.00059 -0.00315 -0.00375 2.07547 R8 2.08311 -0.00094 -0.00202 -0.00178 -0.00351 2.07960 R9 2.08359 -0.00081 -0.00005 -0.00275 -0.00251 2.08108 R10 4.58641 -0.00049 0.00340 -0.01336 -0.01008 4.57633 R11 4.48045 0.00035 0.01066 -0.00941 0.00111 4.48156 R12 2.76463 -0.00027 -0.00023 -0.00140 -0.00163 2.76300 R13 2.75509 -0.00155 -0.00065 -0.00638 -0.00703 2.74806 R14 2.06682 0.00012 0.00002 0.00062 0.00064 2.06746 R15 2.06222 -0.00003 -0.00014 -0.00025 -0.00039 2.06183 R16 2.86940 0.00024 0.00007 0.00078 0.00085 2.87025 R17 2.06844 -0.00004 -0.00003 0.00000 -0.00003 2.06841 R18 2.06918 -0.00003 0.00000 -0.00016 -0.00016 2.06902 R19 2.06738 -0.00035 -0.00023 -0.00133 -0.00156 2.06582 R20 2.07079 -0.00051 -0.00034 -0.00183 -0.00218 2.06861 R21 2.06476 0.00019 -0.00040 0.00082 0.00042 2.06518 R22 2.87484 -0.00058 -0.00036 -0.00157 -0.00193 2.87291 R23 2.06733 -0.00001 -0.00013 -0.00017 -0.00030 2.06703 R24 2.07014 -0.00018 -0.00011 -0.00057 -0.00068 2.06946 R25 2.06561 -0.00015 0.00003 -0.00044 -0.00041 2.06520 R26 2.76310 -0.00228 -0.00009 -0.00665 -0.00674 2.75637 R27 2.76281 -0.00069 0.00042 -0.00227 -0.00185 2.76096 R28 2.06648 -0.00017 -0.00016 -0.00021 -0.00037 2.06611 R29 2.07011 0.00006 0.00000 -0.00004 -0.00004 2.07007 R30 2.86949 0.00021 0.00093 0.00201 0.00293 2.87243 R31 2.06198 -0.00107 -0.00060 -0.00225 -0.00285 2.05913 R32 2.06838 -0.00037 -0.00031 -0.00191 -0.00222 2.06616 R33 2.86797 0.00089 -0.00048 0.00370 0.00321 2.87119 R34 2.06956 -0.00009 -0.00009 -0.00043 -0.00053 2.06903 R35 2.06755 -0.00030 -0.00020 -0.00083 -0.00104 2.06651 R36 2.06982 -0.00016 -0.00015 -0.00079 -0.00093 2.06888 R37 2.07029 -0.00019 -0.00013 -0.00067 -0.00080 2.06949 R38 2.06585 -0.00004 -0.00008 -0.00006 -0.00014 2.06572 R39 2.06791 -0.00033 -0.00005 -0.00093 -0.00098 2.06693 R40 2.07786 -0.00011 -0.00028 -0.00002 -0.00030 2.07756 R41 2.07918 -0.00018 -0.00002 -0.00094 -0.00096 2.07822 R42 2.07652 -0.00007 0.00007 -0.00040 -0.00032 2.07619 A1 2.18995 0.00040 0.00160 0.01219 0.01372 2.20367 A2 1.88483 -0.00042 -0.00213 -0.01077 -0.01293 1.87190 A3 1.81369 -0.00013 0.00286 -0.00454 -0.00160 1.81209 A4 1.81058 -0.00067 -0.00141 -0.00802 -0.00942 1.80116 A5 1.99096 -0.00139 -0.00353 -0.00314 -0.00662 1.98435 A6 1.71423 0.00296 0.00279 0.01494 0.01778 1.73201 A7 2.59173 0.00025 0.00147 -0.00090 0.00057 2.59230 A8 1.95870 0.00078 0.00350 -0.00056 0.00296 1.96167 A9 1.98219 -0.00151 -0.00480 -0.00132 -0.00621 1.97598 A10 1.97828 0.00060 0.00051 0.00567 0.00612 1.98440 A11 1.83731 0.00027 0.00301 0.00032 0.00338 1.84069 A12 1.84987 -0.00096 -0.00001 -0.01182 -0.01184 1.83802 A13 1.84557 0.00082 -0.00199 0.00704 0.00514 1.85071 A14 1.65659 -0.00034 -0.00076 -0.00437 -0.00541 1.65118 A15 1.71029 -0.00080 -0.00508 -0.00620 -0.01152 1.69877 A16 2.12216 0.00002 -0.00029 0.00073 0.00042 2.12259 A17 2.13303 0.00028 0.00094 0.00127 0.00221 2.13524 A18 2.00882 -0.00030 -0.00056 -0.00093 -0.00150 2.00732 A19 1.88420 0.00009 0.00080 0.00114 0.00195 1.88615 A20 1.83974 -0.00035 -0.00046 -0.00398 -0.00444 1.83529 A21 1.94595 0.00029 0.00011 0.00147 0.00158 1.94753 A22 1.89962 0.00006 -0.00030 0.00138 0.00108 1.90070 A23 1.96206 -0.00032 -0.00082 -0.00248 -0.00330 1.95876 A24 1.92746 0.00022 0.00069 0.00237 0.00307 1.93053 A25 1.96490 -0.00042 -0.00122 -0.00294 -0.00416 1.96074 A26 1.90476 0.00027 0.00054 0.00143 0.00197 1.90673 A27 1.92698 -0.00005 -0.00016 -0.00092 -0.00108 1.92589 A28 1.88075 -0.00001 -0.00005 -0.00111 -0.00116 1.87959 A29 1.90427 0.00019 0.00045 0.00143 0.00188 1.90615 A30 1.87973 0.00003 0.00052 0.00234 0.00285 1.88258 A31 1.88527 -0.00008 0.00015 -0.00140 -0.00125 1.88402 A32 1.82775 0.00069 -0.00039 0.00678 0.00639 1.83413 A33 1.96961 -0.00073 -0.00005 -0.00401 -0.00405 1.96556 A34 1.88034 -0.00005 0.00006 -0.00018 -0.00012 1.88022 A35 1.95106 0.00044 0.00154 0.00199 0.00353 1.95459 A36 1.94340 -0.00023 -0.00140 -0.00278 -0.00417 1.93923 A37 1.95142 0.00013 0.00088 0.00123 0.00212 1.95353 A38 1.90193 0.00024 0.00006 0.00213 0.00219 1.90412 A39 1.93968 -0.00069 -0.00134 -0.00492 -0.00625 1.93342 A40 1.87821 -0.00015 -0.00038 -0.00117 -0.00156 1.87665 A41 1.89554 0.00036 0.00095 0.00226 0.00321 1.89875 A42 1.89531 0.00013 -0.00016 0.00055 0.00039 1.89570 A43 2.07004 0.00208 0.00062 0.00877 0.00939 2.07943 A44 2.17729 0.00138 0.00449 0.01200 0.01647 2.19376 A45 2.02244 -0.00350 -0.00515 -0.02160 -0.02675 1.99570 A46 1.83423 0.00031 0.00186 0.00231 0.00414 1.83837 A47 1.87232 0.00061 -0.00033 0.00716 0.00683 1.87915 A48 1.96025 -0.00060 0.00126 -0.00209 -0.00084 1.95941 A49 1.87687 0.00022 0.00018 0.00404 0.00417 1.88105 A50 1.95409 -0.00038 -0.00133 -0.01103 -0.01238 1.94171 A51 1.95896 -0.00007 -0.00142 0.00060 -0.00084 1.95813 A52 1.87517 -0.00184 0.00362 -0.02542 -0.02181 1.85336 A53 1.87734 0.00004 -0.00069 0.00871 0.00794 1.88528 A54 1.93585 0.00135 -0.00024 0.00188 0.00150 1.93735 A55 1.88387 0.00083 -0.00141 0.00141 0.00001 1.88388 A56 1.94322 -0.00030 -0.00156 0.00007 -0.00156 1.94166 A57 1.94535 -0.00015 0.00040 0.01231 0.01265 1.95800 A58 0.74992 -0.00007 -0.00217 0.00325 0.00124 0.75116 A59 2.63988 0.00030 -0.00472 -0.02132 -0.02557 2.61431 A60 2.33743 0.00067 0.00692 0.01290 0.02120 2.35863 A61 1.90531 0.00049 0.00037 0.00488 0.00524 1.91055 A62 1.93659 -0.00078 -0.00208 -0.00789 -0.00996 1.92663 A63 1.95082 0.00045 0.00005 0.00352 0.00356 1.95438 A64 1.87872 0.00017 0.00091 0.00210 0.00303 1.88175 A65 1.88388 -0.00040 0.00020 -0.00175 -0.00158 1.88230 A66 1.90639 0.00007 0.00066 -0.00073 -0.00007 1.90631 A67 1.90601 0.00007 0.00019 0.00028 0.00047 1.90648 A68 1.93537 -0.00050 0.00041 -0.00493 -0.00452 1.93085 A69 1.94062 0.00085 0.00135 0.00819 0.00953 1.95015 A70 1.89392 0.00020 -0.00077 0.00083 0.00005 1.89397 A71 1.88457 -0.00041 -0.00105 -0.00304 -0.00411 1.88046 A72 1.90208 -0.00022 -0.00021 -0.00143 -0.00163 1.90045 A73 1.99479 -0.00107 -0.00162 -0.00784 -0.00946 1.98534 A74 1.94602 0.00043 0.00023 0.00265 0.00287 1.94889 A75 1.95807 0.00071 0.00160 0.00608 0.00766 1.96573 A76 1.84453 0.00039 0.00197 0.00367 0.00565 1.85018 A77 1.85596 -0.00028 -0.00156 -0.00561 -0.00716 1.84880 A78 1.85475 -0.00019 -0.00062 0.00116 0.00052 1.85527 D1 2.07197 -0.00051 -0.00326 -0.02864 -0.03183 2.04013 D2 -0.85017 -0.00045 -0.00364 -0.03457 -0.03815 -0.88831 D3 -0.28487 -0.00026 -0.00281 -0.03097 -0.03382 -0.31869 D4 3.07618 -0.00020 -0.00319 -0.03690 -0.04014 3.03604 D5 -2.33320 0.00039 0.00038 -0.03052 -0.03016 -2.36336 D6 1.02785 0.00045 0.00001 -0.03645 -0.03647 0.99138 D7 3.06235 0.00120 -0.00630 0.02129 0.01503 3.07738 D8 -0.26210 0.00051 -0.00713 0.01344 0.00628 -0.25582 D9 -0.77813 0.00037 -0.00440 0.03133 0.02697 -0.75116 D10 2.18060 -0.00031 -0.00524 0.02347 0.01822 2.19882 D11 1.12614 0.00073 -0.00562 0.02905 0.02344 1.14959 D12 -2.19830 0.00005 -0.00645 0.02119 0.01469 -2.18361 D13 -0.25451 -0.00018 -0.01946 0.04404 0.02459 -0.22992 D14 1.82686 -0.00033 -0.01637 0.04311 0.02671 1.85357 D15 -2.34947 0.00007 -0.02235 0.05580 0.03348 -2.31599 D16 -1.33949 -0.00026 -0.00235 0.00654 0.00420 -1.33529 D17 0.75093 -0.00019 -0.00075 0.00775 0.00697 0.75790 D18 2.82905 0.00035 -0.00030 0.01516 0.01488 2.84393 D19 1.48515 -0.00032 -0.01555 0.00944 -0.00612 1.47903 D20 -2.64858 -0.00008 -0.01197 0.00816 -0.00386 -2.65244 D21 -0.69486 -0.00070 -0.01154 -0.00203 -0.01359 -0.70845 D22 -1.46240 0.00143 0.01744 -0.00611 0.01126 -1.45114 D23 2.66493 0.00075 0.01275 -0.00062 0.01209 2.67702 D24 0.72004 0.00051 0.01021 0.00099 0.01112 0.73116 D25 0.43397 0.00010 0.00668 -0.00104 0.00552 0.43949 D26 2.16454 0.00125 0.02245 0.05002 0.07249 2.23703 D27 -0.43669 -0.00003 -0.00600 0.00107 -0.00482 -0.44150 D28 -2.85849 -0.00010 0.00512 0.03882 0.04395 -2.81454 D29 -2.26155 -0.00016 -0.00555 -0.00860 -0.01414 -2.27569 D30 -0.23354 -0.00023 -0.00575 -0.00846 -0.01420 -0.24774 D31 1.85830 -0.00001 -0.00514 -0.00724 -0.01238 1.84592 D32 0.67522 -0.00015 -0.00502 -0.00282 -0.00784 0.66738 D33 2.70323 -0.00022 -0.00522 -0.00268 -0.00790 2.69533 D34 -1.48811 0.00000 -0.00461 -0.00146 -0.00608 -1.49419 D35 -2.60207 -0.00008 -0.00243 0.00948 0.00704 -2.59503 D36 -0.60149 0.00016 -0.00249 0.01190 0.00942 -0.59207 D37 1.51520 -0.00009 -0.00448 0.01067 0.00619 1.52138 D38 0.74575 -0.00006 -0.00280 0.00373 0.00093 0.74668 D39 2.74633 0.00018 -0.00286 0.00615 0.00330 2.74964 D40 -1.42017 -0.00007 -0.00485 0.00493 0.00007 -1.42010 D41 1.03669 0.00008 -0.00346 0.01980 0.01635 1.05304 D42 3.12411 -0.00001 -0.00393 0.01751 0.01358 3.13769 D43 -1.09620 0.00017 -0.00306 0.02069 0.01762 -1.07858 D44 -1.08199 -0.00002 -0.00398 0.01902 0.01504 -1.06695 D45 1.00542 -0.00012 -0.00445 0.01672 0.01227 1.01769 D46 3.06830 0.00007 -0.00359 0.01990 0.01631 3.08460 D47 3.07592 -0.00003 -0.00352 0.01727 0.01375 3.08967 D48 -1.11985 -0.00012 -0.00399 0.01497 0.01098 -1.10887 D49 0.94302 0.00006 -0.00313 0.01815 0.01502 0.95804 D50 1.10762 -0.00021 0.00264 -0.01373 -0.01109 1.09653 D51 -3.10160 -0.00015 0.00274 -0.01304 -0.01030 -3.11190 D52 -1.01368 -0.00027 0.00176 -0.01402 -0.01226 -1.02595 D53 -1.02167 0.00010 0.00133 -0.01043 -0.00910 -1.03077 D54 1.05229 0.00016 0.00143 -0.00974 -0.00831 1.04398 D55 3.14021 0.00004 0.00045 -0.01072 -0.01027 3.12993 D56 -3.12587 0.00002 0.00117 -0.00964 -0.00847 -3.13434 D57 -1.05191 0.00008 0.00126 -0.00895 -0.00768 -1.05959 D58 1.03601 -0.00004 0.00028 -0.00993 -0.00964 1.02637 D59 -0.62245 0.00034 -0.00030 0.01121 0.01095 -0.61150 D60 -2.61649 -0.00032 -0.00122 0.00244 0.00124 -2.61525 D61 1.50621 -0.00026 -0.00002 -0.00199 -0.00198 1.50424 D62 2.68597 0.00052 -0.00048 0.01520 0.01470 2.70067 D63 0.69194 -0.00014 -0.00140 0.00643 0.00499 0.69693 D64 -1.46855 -0.00008 -0.00019 0.00200 0.00177 -1.46677 D65 -0.42617 0.00124 0.00268 0.00232 0.00496 -0.42121 D66 -2.45038 0.00118 0.00284 0.00914 0.01201 -2.43837 D67 1.70130 0.00050 0.00295 -0.01286 -0.00990 1.69140 D68 2.53704 0.00108 0.00238 -0.00259 -0.00025 2.53679 D69 0.51283 0.00102 0.00254 0.00423 0.00680 0.51963 D70 -1.61867 0.00034 0.00265 -0.01777 -0.01511 -1.63378 D71 -3.14035 0.00021 -0.00576 0.01872 0.01296 -3.12739 D72 -1.05419 0.00019 -0.00634 0.01689 0.01054 -1.04365 D73 1.06501 0.00015 -0.00541 0.01728 0.01186 1.07687 D74 -1.08140 -0.00006 -0.00346 0.01277 0.00932 -1.07208 D75 1.00476 -0.00008 -0.00403 0.01093 0.00690 1.01166 D76 3.12396 -0.00011 -0.00310 0.01133 0.00822 3.13218 D77 1.03146 -0.00010 -0.00522 0.01049 0.00528 1.03673 D78 3.11761 -0.00012 -0.00580 0.00865 0.00286 3.12047 D79 -1.04638 -0.00015 -0.00487 0.00905 0.00418 -1.04220 D80 -2.31174 0.00001 -0.01495 -0.00832 -0.02293 -2.33467 D81 -1.10558 0.00103 -0.00973 0.01180 0.00177 -1.10381 D82 -0.29184 -0.00046 -0.01462 -0.01044 -0.02472 -0.31656 D83 0.91432 0.00056 -0.00940 0.00968 -0.00002 0.91430 D84 1.84857 -0.00028 -0.01607 0.00589 -0.00990 1.83868 D85 3.05474 0.00074 -0.01085 0.02602 0.01480 3.06954 D86 3.09932 0.00085 -0.00331 0.02506 0.02178 3.12110 D87 -1.11614 0.00091 -0.00322 0.02593 0.02274 -1.09340 D88 1.01649 0.00075 -0.00383 0.02186 0.01805 1.03455 D89 -1.09667 -0.00077 0.00007 -0.00569 -0.00564 -1.10231 D90 0.97105 -0.00071 0.00016 -0.00482 -0.00468 0.96637 D91 3.10369 -0.00087 -0.00045 -0.00890 -0.00937 3.09432 D92 1.00797 -0.00001 -0.00254 0.00459 0.00205 1.01002 D93 3.07569 0.00004 -0.00244 0.00547 0.00301 3.07870 D94 -1.07485 -0.00011 -0.00305 0.00139 -0.00168 -1.07653 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.316537 0.001800 NO RMS Displacement 0.056506 0.001200 NO Predicted change in Energy=-4.487013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.378081 -0.290418 0.701703 2 12 0 3.820604 -0.476019 -0.148074 3 17 0 1.325863 -1.060681 -0.761142 4 17 0 -0.436041 -0.562269 2.992005 5 6 0 3.609367 1.550634 0.473728 6 1 0 4.459405 1.893440 1.078840 7 1 0 3.543569 2.257710 -0.366962 8 1 0 2.718250 1.732502 1.094702 9 8 0 -2.138683 -1.139848 0.084849 10 6 0 -2.886641 -2.060185 0.940022 11 1 0 -3.126036 -2.951141 0.351942 12 1 0 -2.193368 -2.337536 1.735566 13 6 0 -4.127849 -1.402401 1.517688 14 1 0 -4.820322 -1.065287 0.739944 15 1 0 -4.659402 -2.124153 2.146402 16 1 0 -3.849950 -0.551604 2.145356 17 6 0 -2.588607 -1.081228 -1.296767 18 1 0 -3.683125 -1.063564 -1.294603 19 1 0 -2.240906 -0.114108 -1.668383 20 6 0 -2.039347 -2.221197 -2.139401 21 1 0 -2.385212 -3.195872 -1.783257 22 1 0 -2.387838 -2.104419 -3.170996 23 1 0 -0.946522 -2.213183 -2.137329 24 8 0 -0.709121 1.621823 0.097499 25 6 0 -1.770444 2.394108 0.733660 26 1 0 -2.563524 1.672924 0.948838 27 1 0 -2.155331 3.103330 -0.007176 28 6 0 0.163578 2.403029 -0.775856 29 1 0 1.158881 1.970885 -0.676098 30 1 0 0.200231 3.425536 -0.390390 31 6 0 -0.318100 2.349672 -2.215860 32 1 0 0.340219 2.959006 -2.843629 33 1 0 -0.282849 1.323294 -2.591575 34 1 0 -1.336367 2.737591 -2.321930 35 6 0 -1.297715 3.087634 2.000947 36 1 0 -2.133930 3.638829 2.443923 37 1 0 -0.939374 2.355877 2.729683 38 1 0 -0.497332 3.804373 1.795974 39 6 0 5.060068 -2.172560 -0.371807 40 1 0 5.750665 -2.107036 -1.224718 41 1 0 5.688766 -2.335886 0.515606 42 1 0 4.486970 -3.098399 -0.518315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.287835 0.000000 3 Cl 2.374162 2.634657 0.000000 4 Cl 2.307108 5.290233 4.175982 0.000000 5 C 4.397862 2.130395 3.682155 5.212620 0.000000 6 H 5.320971 2.743669 4.683103 5.801388 1.098290 7 H 4.797326 2.756435 4.010650 5.922182 1.100475 8 H 3.719397 2.763556 3.631083 4.337659 1.101260 9 O 2.049819 6.000669 3.567218 3.418207 6.358459 10 C 3.079245 6.977154 4.651683 3.529848 7.446715 11 H 3.840968 7.391350 4.963083 4.462366 8.102251 12 H 2.924865 6.571242 4.499877 2.796142 7.098017 13 C 3.995385 8.173791 5.920541 4.063112 8.347142 14 H 4.509478 8.706401 6.326837 4.954465 8.830264 15 H 4.876418 8.938203 6.738559 4.581627 9.201872 16 H 3.769115 8.006431 5.957845 3.517343 7.928124 17 C 3.083130 6.539401 3.950999 4.826637 6.962488 18 H 3.937804 7.613520 5.037315 5.400912 7.946160 19 H 3.019687 6.259731 3.800122 5.017729 6.448698 20 C 3.815702 6.430401 3.817202 5.626184 7.277577 21 H 4.318016 6.970193 4.401799 5.791222 7.972345 22 H 4.725200 7.094681 4.548446 6.646075 7.912642 23 H 3.475666 5.449804 2.895839 5.412594 6.460655 24 O 2.032564 4.997966 3.474802 3.636344 4.335430 25 C 3.024297 6.346251 4.874127 3.952331 5.451732 26 H 2.948210 6.824827 5.052124 3.700919 6.192355 27 H 3.895979 6.967309 5.479613 5.038617 5.989481 28 C 3.119492 4.696475 3.653548 4.832113 3.763177 29 H 3.061712 3.653891 3.037352 4.734515 2.739268 30 H 3.916046 5.328034 4.640112 5.267640 3.985494 31 C 3.935206 5.421176 4.055777 5.967845 4.826733 32 H 4.862519 5.583771 4.633156 6.859780 4.865768 33 H 3.668626 5.103582 3.409073 5.895353 4.959548 34 H 4.385146 6.453471 4.893914 6.319618 5.803866 35 C 3.734300 6.596598 5.632123 3.878978 5.364160 36 H 4.642986 7.688102 6.657928 4.564258 6.420879 37 H 3.380921 6.241675 5.384238 2.972833 5.140894 38 H 4.240161 6.383233 5.790651 4.527893 4.867510 39 C 5.853918 2.112955 3.915629 6.641949 4.084317 40 H 6.676281 2.746727 4.570409 7.644762 4.566008 41 H 6.405092 2.718383 4.721351 6.840434 4.408027 42 H 5.748210 2.730934 3.768801 6.556702 4.834030 6 7 8 9 10 6 H 0.000000 7 H 1.749797 0.000000 8 H 1.748649 1.758822 0.000000 9 O 7.329639 6.635927 5.732363 0.000000 10 C 8.343549 7.854936 6.769284 1.462115 0.000000 11 H 9.029798 8.493090 7.526213 2.080141 1.094052 12 H 7.911500 7.645218 6.410921 2.040174 1.091073 13 C 9.208479 8.706261 7.541591 2.465511 1.518873 14 H 9.745883 9.067647 8.048822 2.761502 2.183798 15 H 10.021646 9.633611 8.391043 3.401894 2.145257 16 H 8.727031 8.298681 7.032941 2.742290 2.157918 17 C 8.010408 7.043908 6.465209 1.454212 2.459757 18 H 8.982087 8.007277 7.382706 2.072199 2.573167 19 H 7.514762 6.385873 5.969743 2.033818 3.317825 20 C 8.337930 7.373676 6.980392 2.475171 3.197917 21 H 8.996748 8.179113 7.656163 2.788876 2.992902 22 H 8.996039 7.878602 7.680512 3.404850 4.141404 23 H 7.512133 6.579058 6.280525 2.740688 3.641093 24 O 5.267871 4.324980 3.571209 3.109765 4.359888 25 C 6.259460 5.428509 4.551532 3.611841 4.596652 26 H 7.027592 6.274543 5.284123 2.972987 3.747077 27 H 6.811607 5.772520 5.181225 4.244209 5.300367 28 C 4.706773 3.407735 3.236501 4.311983 5.671715 29 H 3.738885 2.421687 2.371537 4.596698 5.935286 30 H 4.758835 3.541507 3.378206 5.151611 6.433654 31 C 5.821319 4.282449 4.534329 4.559006 6.000320 32 H 5.786958 4.109398 4.761280 5.614406 7.065474 33 H 6.023785 4.523661 4.771025 4.083435 5.540744 34 H 6.772651 5.278822 5.396619 4.633663 6.005193 35 C 5.951538 5.452870 4.334240 4.717019 5.490928 36 H 6.955709 6.484024 5.384991 5.329260 5.941974 37 H 5.664445 5.449369 4.054623 4.544621 5.147459 38 H 5.360521 4.837287 3.889011 5.483366 6.390188 39 C 4.358616 4.682636 4.783751 7.286772 8.055043 40 H 4.793490 4.965684 5.414545 8.055571 8.904569 41 H 4.440244 5.146059 5.070612 7.930007 8.590329 42 H 5.241195 5.440663 5.391456 6.935344 7.587804 11 12 13 14 15 11 H 0.000000 12 H 1.777862 0.000000 13 C 2.182014 2.159667 0.000000 14 H 2.564682 3.083953 1.094555 0.000000 15 H 2.501041 2.509112 1.094877 1.767829 0.000000 16 H 3.081909 2.470171 1.093184 1.783445 1.768651 17 C 2.550224 3.305989 3.223906 3.021422 4.151059 18 H 2.566009 3.608919 2.867328 2.330794 3.730748 19 H 3.593594 4.066049 3.920625 3.654882 4.943884 20 C 2.814338 3.879771 4.290287 4.166602 5.024162 21 H 2.273277 3.627073 4.141202 4.103132 4.665055 22 H 3.697697 4.915944 5.050170 4.721464 5.782310 23 H 3.389887 4.070553 4.912979 4.960110 5.669546 24 O 5.178631 4.534620 4.780227 4.953309 5.816792 25 C 5.527659 4.855011 4.537129 4.611855 5.545863 26 H 4.696241 4.103626 3.496902 3.554515 4.499407 27 H 6.142300 5.713285 5.149529 5.003772 6.183434 28 C 6.384405 5.859641 6.177215 6.258284 7.231605 29 H 6.606340 5.967931 6.643890 6.853786 7.654297 30 H 7.230291 6.592572 6.758847 6.830161 7.800667 31 C 6.525085 6.410953 6.521627 6.377203 7.608636 32 H 7.560188 7.445902 7.616206 7.461107 8.702594 33 H 5.917669 5.981297 6.252958 6.114982 7.313518 34 H 6.535609 6.553979 6.298776 5.997908 7.392233 35 C 6.521409 5.505007 5.329504 5.589780 6.203614 36 H 6.984867 6.018492 5.499785 5.678817 6.299087 37 H 6.212856 4.958719 5.075427 5.543030 5.852307 38 H 7.391365 6.372067 6.353629 6.596744 7.252107 39 C 8.254835 7.555169 9.411757 10.004207 10.040509 40 H 9.055064 8.480806 10.276300 10.802356 10.942314 41 H 8.837763 7.975986 9.911685 10.587997 10.478020 42 H 7.664000 7.091249 9.013147 9.609497 9.576324 16 17 18 19 20 16 H 0.000000 17 C 3.704011 0.000000 18 H 3.481845 1.094662 0.000000 19 H 4.162334 1.092847 1.766684 0.000000 20 C 4.942162 1.520279 2.180780 2.168480 0.000000 21 H 4.956976 2.179394 2.543638 3.087278 1.093825 22 H 5.728228 2.144752 2.506391 2.498154 1.095112 23 H 5.434347 2.164327 3.085581 2.510270 1.092857 24 O 4.333856 3.575323 4.241928 2.911728 4.641338 25 C 3.872266 4.107308 4.441586 3.504610 5.443144 26 H 2.834620 3.553692 3.711455 3.185500 4.997615 27 H 4.567676 4.400147 4.621106 3.621994 5.736760 28 C 5.776828 4.470562 5.204180 3.593623 5.300528 29 H 6.277893 4.872812 5.747648 4.109791 5.472063 30 H 6.217042 5.376807 6.004171 4.485699 6.321418 31 C 6.317560 4.215568 4.880808 3.172874 4.884811 32 H 7.400802 5.224395 5.896427 4.181799 5.743934 33 H 6.219162 3.574183 4.352139 2.598538 3.981603 34 H 6.090447 4.147583 4.583826 3.062271 5.011694 35 C 4.447338 5.469985 5.812338 4.960317 6.773196 36 H 4.538017 6.039738 6.203957 5.568397 7.440142 37 H 4.155278 5.544904 5.951102 5.209395 6.772556 38 H 5.507872 6.148787 6.587697 5.513286 7.360196 39 C 9.399576 7.781311 8.861425 7.695620 7.316314 40 H 10.293132 8.402436 9.491581 8.248261 7.844358 41 H 9.840064 8.565849 9.629538 8.519730 8.172267 42 H 9.115127 7.398564 8.455390 7.449360 6.781608 21 22 23 24 25 21 H 0.000000 22 H 1.765529 0.000000 23 H 1.777885 1.776989 0.000000 24 O 5.436608 5.233166 4.445007 0.000000 25 C 6.161224 5.988677 5.490770 1.458606 0.000000 26 H 5.585813 5.592157 5.219286 2.041127 1.093336 27 H 6.548836 6.097906 5.853553 2.073003 1.095433 28 C 6.233689 5.706445 4.939165 1.461039 2.453397 29 H 6.362529 5.950785 4.906562 2.051763 3.278335 30 H 7.243454 6.708969 6.013484 2.078061 2.492167 31 C 5.934067 5.003502 4.606597 2.456480 3.288000 32 H 6.814315 5.760881 5.376440 3.396970 4.191778 33 H 5.049374 4.063980 3.626772 2.738968 3.796942 34 H 6.049482 5.027084 4.969530 2.737154 3.105323 35 C 7.415207 7.409101 6.734042 2.473491 1.520023 36 H 8.040232 8.035962 7.526212 3.406479 2.146265 37 H 7.299246 7.537260 6.675639 2.742306 2.162463 38 H 8.085692 7.947241 7.203029 2.773662 2.176735 39 C 7.646670 7.956846 6.260818 6.921065 8.290501 40 H 8.227395 8.367988 6.759913 7.575057 8.981237 41 H 8.438808 8.881224 7.147038 7.534669 8.835169 42 H 6.988309 7.435569 5.738261 7.046920 8.419638 26 27 28 29 30 26 H 0.000000 27 H 1.768233 0.000000 28 C 3.308278 2.541383 0.000000 29 H 4.072530 3.565654 1.089647 0.000000 30 H 3.536032 2.408183 1.093364 1.765403 0.000000 31 C 3.938938 2.970135 1.519366 2.166985 2.181396 32 H 4.946568 3.780749 2.148488 2.518885 2.501125 33 H 4.225902 3.654290 2.159157 2.483347 3.081882 34 H 3.652035 2.482449 2.179934 3.085914 2.562274 35 C 2.170394 2.183646 3.211649 3.801126 2.841921 36 H 2.506913 2.509005 4.143998 4.833133 3.677926 37 H 2.505134 3.086687 3.675259 4.018735 3.489660 38 H 3.087048 2.547896 3.002478 3.495120 2.326006 39 C 8.640081 8.945947 6.713784 5.699122 7.413301 40 H 9.388193 9.546470 7.194283 6.165622 7.881165 41 H 9.184690 9.559720 7.392760 6.363041 8.008672 42 H 8.638722 9.101806 7.001697 6.066194 7.807318 31 32 33 34 35 31 C 0.000000 32 H 1.094882 0.000000 33 H 1.093552 1.768417 0.000000 34 H 1.094805 1.769784 1.784053 0.000000 35 C 4.391548 5.115593 5.023356 4.337198 0.000000 36 H 5.164566 5.877226 5.843325 4.915455 1.095126 37 H 4.984417 5.750037 5.460132 5.081545 1.093130 38 H 4.271194 4.789787 5.045032 4.335797 1.093774 39 C 7.264696 7.397287 6.759817 8.296201 8.586094 40 H 7.594374 7.586737 7.073807 8.654496 9.331086 41 H 8.093072 8.241802 7.661877 9.118348 8.968374 42 H 7.460016 7.700311 6.826489 8.439376 8.836077 36 37 38 39 40 36 H 0.000000 37 H 1.776116 0.000000 38 H 1.767963 1.779144 0.000000 39 C 9.667171 8.131377 8.444389 0.000000 40 H 10.423086 8.961668 9.116294 1.099397 0.000000 41 H 10.030464 8.417067 8.809651 1.099745 1.756397 42 H 9.899566 8.351276 8.823121 1.098674 1.754632 41 42 41 H 0.000000 42 H 1.759185 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 0.348177 -0.145305 -0.470942 2 12 0 -3.926037 -0.418509 -0.266042 3 17 0 -1.535818 -1.157793 0.559628 4 17 0 0.728157 0.038751 -2.739088 5 6 0 -3.649778 1.686782 -0.439287 6 1 0 -4.410252 2.157552 -1.076701 7 1 0 -3.708962 2.212904 0.525460 8 1 0 -2.682468 1.971298 -0.882160 9 8 0 2.013542 -1.131526 0.204104 10 6 0 2.882565 -1.878614 -0.703882 11 1 0 3.046137 -2.872230 -0.276189 12 1 0 2.309960 -1.981023 -1.626961 13 6 0 4.185826 -1.142503 -0.962000 14 1 0 4.759544 -0.977990 -0.044484 15 1 0 4.807006 -1.735658 -1.641013 16 1 0 3.990052 -0.179745 -1.441396 17 6 0 2.265458 -1.354652 1.618842 18 1 0 3.349321 -1.356794 1.772210 19 1 0 1.859841 -0.473636 2.122430 20 6 0 1.615013 -2.628215 2.134795 21 1 0 2.016724 -3.519655 1.644473 22 1 0 1.814824 -2.723480 3.207302 23 1 0 0.533167 -2.600100 1.982630 24 8 0 0.572908 1.603931 0.539495 25 6 0 1.705112 2.467077 0.222282 26 1 0 2.527467 1.788191 -0.019025 27 1 0 1.975802 3.009195 1.134865 28 6 0 -0.420811 2.213324 1.420289 29 1 0 -1.388159 1.827486 1.099826 30 1 0 -0.413225 3.292254 1.243373 31 6 0 -0.144519 1.868348 2.873949 32 1 0 -0.889988 2.353800 3.512211 33 1 0 -0.221901 0.788852 3.030654 34 1 0 0.845115 2.209175 3.194979 35 6 0 1.407311 3.405330 -0.935933 36 1 0 2.291794 4.017763 -1.140667 37 1 0 1.161435 2.838255 -1.837545 38 1 0 0.579194 4.082004 -0.706423 39 6 0 -5.168002 -2.103058 -0.556555 40 1 0 -5.971579 -2.194454 0.188149 41 1 0 -5.664947 -2.076759 -1.537266 42 1 0 -4.611990 -3.049864 -0.517913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3511667 0.2154364 0.1965657 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 970.5597085353 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= 8718 LenP2D= 23464. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.007903 0.009627 -0.001753 Ang= -1.44 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.976513159 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8718 LenP2D= 23464. 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 0.001087069 -0.000378766 -0.001280833 2 12 -0.000406423 -0.000516236 0.001562738 3 17 -0.001156629 0.000282987 -0.000054033 4 17 -0.000201688 0.000518035 0.000491687 5 6 -0.000466077 -0.000333195 -0.000759558 6 1 0.000636251 0.000058467 0.000134645 7 1 0.000103529 0.001040334 -0.000387292 8 1 0.000099538 0.000044858 0.000532421 9 8 0.000150528 -0.000378652 -0.000152283 10 6 0.000291808 -0.000010721 0.000303517 11 1 0.000073103 0.000125958 -0.000002715 12 1 -0.000228607 -0.000238881 0.000168899 13 6 0.000127499 0.000085866 0.000061417 14 1 0.000020167 0.000092815 -0.000047304 15 1 0.000040224 -0.000016730 -0.000050380 16 1 -0.000038010 0.000044722 0.000080193 17 6 0.000030115 -0.000077827 0.000118100 18 1 -0.000310988 -0.000011677 -0.000089589 19 1 -0.000025612 0.000162175 -0.000063349 20 6 0.000023904 -0.000003403 -0.000407723 21 1 0.000061732 -0.000004779 0.000073436 22 1 0.000009579 -0.000023491 -0.000122659 23 1 -0.000014009 -0.000151142 0.000058727 24 8 -0.001529330 0.001414977 0.001344511 25 6 -0.000190515 -0.000310529 0.000093046 26 1 -0.000165233 -0.000129886 0.000099459 27 1 -0.000062091 -0.000172786 -0.000015656 28 6 0.001688326 -0.001017150 -0.001689601 29 1 0.000505474 -0.000194768 0.000428007 30 1 -0.000250198 -0.000118839 0.000226576 31 6 0.000171879 0.000290650 0.000428518 32 1 0.000001899 0.000014002 0.000069065 33 1 -0.000069593 0.000069069 -0.000202183 34 1 -0.000216599 0.000013019 -0.000091253 35 6 -0.000026389 0.000017718 0.000045015 36 1 -0.000120007 0.000020035 -0.000021566 37 1 -0.000069436 -0.000124973 -0.000059757 38 1 0.000100401 -0.000116362 -0.000117307 39 6 -0.000192973 -0.000167002 -0.000782174 40 1 0.000425430 0.000218032 0.000059277 41 1 0.000200206 0.000007743 -0.000187310 42 1 -0.000108255 -0.000023667 0.000205274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689601 RMS 0.000461916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001630851 RMS 0.000339943 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 12 13 14 DE= -3.20D-04 DEPred=-4.49D-04 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.0161D+00 5.5928D-01 Trust test= 7.14D-01 RLast= 1.86D-01 DXMaxT set to 6.04D-01 ITU= 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00241 0.00441 0.00498 0.00512 0.00534 Eigenvalues --- 0.00552 0.00619 0.00845 0.00871 0.00970 Eigenvalues --- 0.01005 0.01204 0.01256 0.01312 0.01454 Eigenvalues --- 0.02053 0.02706 0.02887 0.03809 0.04224 Eigenvalues --- 0.04302 0.04375 0.04448 0.04699 0.05314 Eigenvalues --- 0.05379 0.05424 0.05507 0.05527 0.05554 Eigenvalues --- 0.05563 0.05802 0.05836 0.05845 0.05863 Eigenvalues --- 0.06028 0.06650 0.07818 0.08181 0.08599 Eigenvalues --- 0.09267 0.09488 0.09581 0.09662 0.09759 Eigenvalues --- 0.10964 0.11183 0.11360 0.11532 0.12236 Eigenvalues --- 0.12770 0.12898 0.13000 0.13234 0.13540 Eigenvalues --- 0.13785 0.13853 0.14744 0.15344 0.15707 Eigenvalues --- 0.15959 0.15980 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16017 Eigenvalues --- 0.16027 0.16207 0.16266 0.16501 0.19158 Eigenvalues --- 0.21044 0.22029 0.22055 0.22247 0.23075 Eigenvalues --- 0.24047 0.24459 0.24662 0.26107 0.29140 Eigenvalues --- 0.30292 0.30461 0.30719 0.30919 0.31385 Eigenvalues --- 0.32784 0.33663 0.33681 0.33724 0.33785 Eigenvalues --- 0.34186 0.34196 0.34215 0.34235 0.34254 Eigenvalues --- 0.34267 0.34270 0.34298 0.34308 0.34324 Eigenvalues --- 0.34364 0.34365 0.34383 0.34391 0.34417 Eigenvalues --- 0.34435 0.34448 0.34520 0.34573 0.36012 Eigenvalues --- 0.36496 0.36803 0.38593 0.40702 1.03150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-8.10314413D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79913 0.20087 Iteration 1 RMS(Cart)= 0.12886296 RMS(Int)= 0.00634328 Iteration 2 RMS(Cart)= 0.01310409 RMS(Int)= 0.00009568 Iteration 3 RMS(Cart)= 0.00011009 RMS(Int)= 0.00008517 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48652 -0.00089 0.00381 -0.03303 -0.02923 4.45729 R2 4.35980 0.00043 0.00315 0.00550 0.00865 4.36845 R3 3.87360 0.00002 -0.00140 0.00790 0.00650 3.88010 R4 3.84099 -0.00033 -0.00347 0.01656 0.01309 3.85408 R5 4.02586 0.00022 0.00056 -0.00246 -0.00190 4.02396 R6 3.99291 0.00025 0.00088 0.00062 0.00150 3.99440 R7 2.07547 0.00059 0.00075 -0.00047 0.00028 2.07575 R8 2.07960 0.00074 0.00071 -0.00137 -0.00056 2.07904 R9 2.08108 0.00031 0.00050 -0.00012 0.00052 2.08160 R10 4.57633 -0.00017 0.00202 0.01017 0.01225 4.58857 R11 4.48156 0.00067 -0.00022 0.08270 0.08232 4.56387 R12 2.76300 0.00009 0.00033 -0.00072 -0.00040 2.76260 R13 2.74806 0.00048 0.00141 0.00072 0.00213 2.75019 R14 2.06746 -0.00012 -0.00013 -0.00024 -0.00037 2.06709 R15 2.06183 0.00004 0.00008 0.00016 0.00023 2.06206 R16 2.87025 -0.00001 -0.00017 0.00009 -0.00008 2.87018 R17 2.06841 0.00005 0.00001 0.00029 0.00030 2.06871 R18 2.06902 -0.00004 0.00003 -0.00016 -0.00013 2.06889 R19 2.06582 0.00007 0.00031 -0.00053 -0.00022 2.06560 R20 2.06861 0.00031 0.00044 0.00001 0.00045 2.06906 R21 2.06518 0.00016 -0.00008 0.00007 -0.00002 2.06517 R22 2.87291 0.00038 0.00039 -0.00021 0.00018 2.87309 R23 2.06703 0.00001 0.00006 -0.00009 -0.00003 2.06700 R24 2.06946 0.00011 0.00014 0.00011 0.00024 2.06970 R25 2.06520 -0.00002 0.00008 -0.00021 -0.00013 2.06507 R26 2.75637 -0.00004 0.00135 -0.00125 0.00011 2.75647 R27 2.76096 0.00119 0.00037 0.00168 0.00205 2.76301 R28 2.06611 0.00022 0.00007 -0.00018 -0.00010 2.06600 R29 2.07007 -0.00008 0.00001 -0.00018 -0.00017 2.06990 R30 2.87243 -0.00026 -0.00059 0.00026 -0.00033 2.87210 R31 2.05913 0.00076 0.00057 0.00003 0.00060 2.05973 R32 2.06616 -0.00004 0.00045 -0.00029 0.00016 2.06632 R33 2.87119 -0.00017 -0.00065 0.00072 0.00008 2.87126 R34 2.06903 -0.00003 0.00011 -0.00030 -0.00020 2.06883 R35 2.06651 0.00000 0.00021 -0.00059 -0.00039 2.06613 R36 2.06888 0.00021 0.00019 0.00011 0.00030 2.06918 R37 2.06949 0.00009 0.00016 0.00013 0.00029 2.06978 R38 2.06572 0.00002 0.00003 -0.00029 -0.00026 2.06546 R39 2.06693 0.00002 0.00020 -0.00028 -0.00009 2.06685 R40 2.07756 0.00023 0.00006 -0.00039 -0.00033 2.07723 R41 2.07822 -0.00004 0.00019 0.00000 0.00019 2.07841 R42 2.07619 0.00005 0.00006 0.00065 0.00071 2.07691 A1 2.20367 0.00108 -0.00276 0.02581 0.02308 2.22675 A2 1.87190 -0.00079 0.00260 -0.00922 -0.00662 1.86528 A3 1.81209 -0.00013 0.00032 0.00000 0.00032 1.81242 A4 1.80116 -0.00018 0.00189 -0.00655 -0.00467 1.79649 A5 1.98435 -0.00109 0.00133 -0.02258 -0.02125 1.96309 A6 1.73201 0.00121 -0.00357 0.01007 0.00649 1.73850 A7 2.59230 -0.00003 -0.00011 0.00047 0.00035 2.59265 A8 1.96167 -0.00031 -0.00060 0.00861 0.00800 1.96967 A9 1.97598 0.00068 0.00125 -0.01421 -0.01314 1.96284 A10 1.98440 -0.00031 -0.00123 0.00421 0.00304 1.98744 A11 1.84069 -0.00032 -0.00068 0.00511 0.00463 1.84532 A12 1.83802 0.00034 0.00238 0.00128 0.00355 1.84157 A13 1.85071 -0.00010 -0.00103 -0.00455 -0.00566 1.84505 A14 1.65118 0.00009 0.00109 0.00857 0.00918 1.66036 A15 1.69877 -0.00023 0.00231 -0.02877 -0.02664 1.67213 A16 2.12259 -0.00037 -0.00009 -0.00526 -0.00535 2.11723 A17 2.13524 0.00030 -0.00044 0.00919 0.00875 2.14399 A18 2.00732 0.00009 0.00030 -0.00296 -0.00266 2.00466 A19 1.88615 -0.00003 -0.00039 -0.00049 -0.00089 1.88526 A20 1.83529 0.00049 0.00089 0.00527 0.00616 1.84146 A21 1.94753 -0.00046 -0.00032 -0.00380 -0.00412 1.94341 A22 1.90070 -0.00009 -0.00022 -0.00123 -0.00144 1.89926 A23 1.95876 0.00026 0.00066 -0.00035 0.00031 1.95907 A24 1.93053 -0.00015 -0.00062 0.00094 0.00033 1.93086 A25 1.96074 -0.00003 0.00084 -0.00479 -0.00396 1.95678 A26 1.90673 -0.00007 -0.00040 0.00223 0.00184 1.90856 A27 1.92589 0.00010 0.00022 -0.00049 -0.00027 1.92562 A28 1.87959 0.00005 0.00023 0.00064 0.00087 1.88046 A29 1.90615 -0.00005 -0.00038 0.00116 0.00077 1.90692 A30 1.88258 -0.00001 -0.00057 0.00153 0.00096 1.88354 A31 1.88402 0.00000 0.00025 -0.00222 -0.00197 1.88205 A32 1.83413 -0.00009 -0.00128 0.00321 0.00193 1.83607 A33 1.96556 0.00025 0.00081 -0.00059 0.00022 1.96578 A34 1.88022 0.00001 0.00002 0.00093 0.00095 1.88117 A35 1.95459 -0.00013 -0.00071 0.00130 0.00059 1.95518 A36 1.93923 -0.00003 0.00084 -0.00247 -0.00163 1.93760 A37 1.95353 -0.00009 -0.00042 0.00135 0.00093 1.95446 A38 1.90412 0.00010 -0.00044 0.00102 0.00058 1.90470 A39 1.93342 0.00011 0.00126 -0.00317 -0.00192 1.93151 A40 1.87665 0.00001 0.00031 -0.00021 0.00011 1.87676 A41 1.89875 -0.00009 -0.00065 0.00169 0.00105 1.89980 A42 1.89570 -0.00004 -0.00008 -0.00065 -0.00073 1.89497 A43 2.07943 -0.00010 -0.00189 0.00226 0.00037 2.07980 A44 2.19376 -0.00153 -0.00331 0.00360 0.00030 2.19406 A45 1.99570 0.00163 0.00537 -0.00613 -0.00076 1.99494 A46 1.83837 0.00011 -0.00083 0.00127 0.00044 1.83882 A47 1.87915 -0.00006 -0.00137 0.00099 -0.00038 1.87877 A48 1.95941 -0.00011 0.00017 -0.00006 0.00011 1.95952 A49 1.88105 -0.00005 -0.00084 0.00170 0.00087 1.88192 A50 1.94171 -0.00008 0.00249 -0.00141 0.00108 1.94279 A51 1.95813 0.00018 0.00017 -0.00216 -0.00199 1.95614 A52 1.85336 0.00048 0.00438 0.00568 0.01005 1.86341 A53 1.88528 -0.00021 -0.00159 -0.00476 -0.00632 1.87895 A54 1.93735 -0.00019 -0.00030 0.00391 0.00360 1.94095 A55 1.88388 -0.00034 0.00000 -0.00416 -0.00415 1.87973 A56 1.94166 0.00030 0.00031 0.00015 0.00043 1.94209 A57 1.95800 -0.00004 -0.00254 -0.00082 -0.00335 1.95466 A58 0.75116 0.00013 -0.00025 -0.00930 -0.00956 0.74160 A59 2.61431 -0.00027 0.00514 -0.01701 -0.01145 2.60286 A60 2.35863 -0.00024 -0.00426 0.04198 0.03829 2.39692 A61 1.91055 -0.00016 -0.00105 -0.00022 -0.00128 1.90927 A62 1.92663 0.00032 0.00200 -0.00078 0.00122 1.92784 A63 1.95438 0.00007 -0.00071 0.00130 0.00058 1.95496 A64 1.88175 -0.00008 -0.00061 0.00182 0.00121 1.88296 A65 1.88230 0.00001 0.00032 -0.00105 -0.00073 1.88157 A66 1.90631 -0.00018 0.00001 -0.00104 -0.00102 1.90529 A67 1.90648 -0.00004 -0.00009 -0.00005 -0.00014 1.90634 A68 1.93085 -0.00018 0.00091 0.00112 0.00202 1.93288 A69 1.95015 -0.00014 -0.00191 0.00062 -0.00129 1.94886 A70 1.89397 0.00010 -0.00001 0.00077 0.00076 1.89473 A71 1.88046 0.00015 0.00082 -0.00134 -0.00052 1.87995 A72 1.90045 0.00013 0.00033 -0.00117 -0.00085 1.89960 A73 1.98534 -0.00005 0.00190 -0.00953 -0.00763 1.97771 A74 1.94889 0.00011 -0.00058 0.00587 0.00529 1.95418 A75 1.96573 -0.00001 -0.00154 0.00519 0.00365 1.96938 A76 1.85018 -0.00036 -0.00114 0.00124 0.00010 1.85028 A77 1.84880 0.00034 0.00144 -0.00110 0.00034 1.84914 A78 1.85527 -0.00003 -0.00010 -0.00176 -0.00187 1.85340 D1 2.04013 0.00031 0.00639 0.03120 0.03759 2.07772 D2 -0.88831 0.00018 0.00766 0.02588 0.03354 -0.85478 D3 -0.31869 -0.00038 0.00679 0.00984 0.01664 -0.30205 D4 3.03604 -0.00051 0.00806 0.00452 0.01259 3.04864 D5 -2.36336 0.00041 0.00606 0.03251 0.03857 -2.32479 D6 0.99138 0.00028 0.00733 0.02720 0.03452 1.02590 D7 3.07738 -0.00092 -0.00302 -0.04226 -0.04528 3.03210 D8 -0.25582 -0.00072 -0.00126 -0.04470 -0.04595 -0.30177 D9 -0.75116 -0.00051 -0.00542 -0.02620 -0.03163 -0.78280 D10 2.19882 -0.00031 -0.00366 -0.02865 -0.03231 2.16651 D11 1.14959 -0.00043 -0.00471 -0.03571 -0.04042 1.10917 D12 -2.18361 -0.00023 -0.00295 -0.03815 -0.04109 -2.22470 D13 -0.22992 -0.00047 -0.00494 -0.16374 -0.16868 -0.39860 D14 1.85357 -0.00063 -0.00536 -0.16100 -0.16632 1.68725 D15 -2.31599 -0.00048 -0.00672 -0.17480 -0.18156 -2.49755 D16 -1.33529 0.00026 -0.00084 -0.02403 -0.02487 -1.36016 D17 0.75790 -0.00016 -0.00140 -0.02488 -0.02629 0.73161 D18 2.84393 -0.00013 -0.00299 -0.01942 -0.02240 2.82153 D19 1.47903 -0.00020 0.00123 -0.05180 -0.05071 1.42832 D20 -2.65244 -0.00039 0.00078 -0.04620 -0.04560 -2.69805 D21 -0.70845 -0.00018 0.00273 -0.04450 -0.04205 -0.75049 D22 -1.45114 -0.00059 -0.00226 0.04679 0.04432 -1.40682 D23 2.67702 -0.00026 -0.00243 0.03248 0.02979 2.70680 D24 0.73116 -0.00001 -0.00223 0.02809 0.02546 0.75662 D25 0.43949 0.00005 -0.00111 0.02101 0.01979 0.45928 D26 2.23703 -0.00008 -0.01456 0.10736 0.09290 2.32993 D27 -0.44150 -0.00013 0.00097 -0.01876 -0.01773 -0.45923 D28 -2.81454 0.00011 -0.00883 0.03100 0.02218 -2.79236 D29 -2.27569 -0.00020 0.00284 -0.04612 -0.04327 -2.31896 D30 -0.24774 -0.00007 0.00285 -0.04514 -0.04227 -0.29002 D31 1.84592 -0.00020 0.00249 -0.04284 -0.04035 1.80558 D32 0.66738 -0.00005 0.00158 -0.03973 -0.03816 0.62922 D33 2.69533 0.00008 0.00159 -0.03875 -0.03717 2.65816 D34 -1.49419 -0.00005 0.00122 -0.03645 -0.03524 -1.52943 D35 -2.59503 0.00003 -0.00141 -0.00183 -0.00324 -2.59827 D36 -0.59207 -0.00001 -0.00189 -0.00022 -0.00211 -0.59418 D37 1.52138 0.00003 -0.00124 -0.00149 -0.00272 1.51866 D38 0.74668 -0.00004 -0.00019 -0.00644 -0.00663 0.74005 D39 2.74964 -0.00007 -0.00066 -0.00482 -0.00549 2.74414 D40 -1.42010 -0.00003 -0.00001 -0.00609 -0.00611 -1.42620 D41 1.05304 -0.00017 -0.00328 -0.02873 -0.03201 1.02103 D42 3.13769 -0.00017 -0.00273 -0.02947 -0.03220 3.10549 D43 -1.07858 -0.00017 -0.00354 -0.02653 -0.03006 -1.10865 D44 -1.06695 0.00001 -0.00302 -0.02510 -0.02812 -1.09508 D45 1.01769 0.00001 -0.00246 -0.02585 -0.02831 0.98938 D46 3.08460 0.00002 -0.00328 -0.02290 -0.02618 3.05843 D47 3.08967 0.00005 -0.00276 -0.02395 -0.02672 3.06295 D48 -1.10887 0.00006 -0.00221 -0.02470 -0.02690 -1.13578 D49 0.95804 0.00006 -0.00302 -0.02175 -0.02477 0.93327 D50 1.09653 -0.00001 0.00223 0.00653 0.00875 1.10529 D51 -3.11190 0.00002 0.00207 0.00777 0.00984 -3.10206 D52 -1.02595 0.00009 0.00246 0.00566 0.00812 -1.01782 D53 -1.03077 -0.00009 0.00183 0.00890 0.01073 -1.02004 D54 1.04398 -0.00006 0.00167 0.01015 0.01181 1.05579 D55 3.12993 0.00002 0.00206 0.00804 0.01010 3.14003 D56 -3.13434 0.00001 0.00170 0.00854 0.01025 -3.12409 D57 -1.05959 0.00004 0.00154 0.00979 0.01133 -1.04826 D58 1.02637 0.00012 0.00194 0.00768 0.00961 1.03598 D59 -0.61150 -0.00006 -0.00220 0.00406 0.00185 -0.60966 D60 -2.61525 -0.00003 -0.00025 0.00106 0.00081 -2.61444 D61 1.50424 -0.00015 0.00040 0.00313 0.00352 1.50776 D62 2.70067 0.00007 -0.00295 0.00530 0.00235 2.70302 D63 0.69693 0.00011 -0.00100 0.00231 0.00131 0.69824 D64 -1.46677 -0.00001 -0.00036 0.00437 0.00402 -1.46275 D65 -0.42121 -0.00053 -0.00100 0.03881 0.03780 -0.38342 D66 -2.43837 -0.00028 -0.00241 0.04304 0.04063 -2.39774 D67 1.69140 0.00002 0.00199 0.04476 0.04676 1.73817 D68 2.53679 -0.00048 0.00005 0.03722 0.03725 2.57404 D69 0.51963 -0.00023 -0.00137 0.04145 0.04009 0.55972 D70 -1.63378 0.00007 0.00303 0.04317 0.04622 -1.58756 D71 -3.12739 -0.00003 -0.00260 -0.01879 -0.02139 3.13441 D72 -1.04365 -0.00004 -0.00212 -0.01718 -0.01930 -1.06295 D73 1.07687 -0.00010 -0.00238 -0.01747 -0.01985 1.05701 D74 -1.07208 -0.00001 -0.00187 -0.01816 -0.02003 -1.09211 D75 1.01166 -0.00002 -0.00139 -0.01655 -0.01794 0.99372 D76 3.13218 -0.00008 -0.00165 -0.01684 -0.01849 3.11368 D77 1.03673 0.00000 -0.00106 -0.01847 -0.01953 1.01720 D78 3.12047 -0.00001 -0.00058 -0.01686 -0.01744 3.10303 D79 -1.04220 -0.00007 -0.00084 -0.01716 -0.01800 -1.06019 D80 -2.33467 -0.00003 0.00461 -0.11763 -0.11283 -2.44750 D81 -1.10381 -0.00025 -0.00036 -0.08284 -0.08337 -1.18718 D82 -0.31656 -0.00019 0.00497 -0.12228 -0.11714 -0.43370 D83 0.91430 -0.00041 0.00000 -0.08749 -0.08768 0.82662 D84 1.83868 -0.00027 0.00199 -0.12603 -0.12385 1.71482 D85 3.06954 -0.00049 -0.00297 -0.09124 -0.09440 2.97514 D86 3.12110 -0.00040 -0.00438 -0.01426 -0.01865 3.10245 D87 -1.09340 -0.00040 -0.00457 -0.01264 -0.01722 -1.11062 D88 1.03455 -0.00035 -0.00363 -0.01363 -0.01726 1.01729 D89 -1.10231 0.00027 0.00113 -0.00454 -0.00341 -1.10572 D90 0.96637 0.00027 0.00094 -0.00292 -0.00198 0.96439 D91 3.09432 0.00032 0.00188 -0.00390 -0.00202 3.09230 D92 1.01002 0.00002 -0.00041 -0.01035 -0.01076 0.99926 D93 3.07870 0.00002 -0.00060 -0.00873 -0.00933 3.06937 D94 -1.07653 0.00007 0.00034 -0.00971 -0.00937 -1.08590 Item Value Threshold Converged? Maximum Force 0.001631 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.750359 0.001800 NO RMS Displacement 0.134358 0.001200 NO Predicted change in Energy=-3.686840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.403317 -0.296648 0.757825 2 12 0 3.808985 -0.470373 -0.110375 3 17 0 1.322675 -1.089364 -0.640746 4 17 0 -0.560097 -0.496543 3.055510 5 6 0 3.687917 1.550238 0.550511 6 1 0 4.574179 1.867822 1.116419 7 1 0 3.596770 2.260848 -0.284429 8 1 0 2.829102 1.752912 1.209855 9 8 0 -2.146436 -1.160679 0.101422 10 6 0 -2.936800 -2.031325 0.970023 11 1 0 -3.197171 -2.929384 0.402376 12 1 0 -2.269686 -2.312137 1.786610 13 6 0 -4.163716 -1.312945 1.504306 14 1 0 -4.811785 -0.950263 0.700029 15 1 0 -4.749693 -2.003865 2.119017 16 1 0 -3.866313 -0.471164 2.134982 17 6 0 -2.546368 -1.166371 -1.297876 18 1 0 -3.640464 -1.145126 -1.334004 19 1 0 -2.180557 -0.220151 -1.704260 20 6 0 -1.973422 -2.347202 -2.065278 21 1 0 -2.343410 -3.302690 -1.682436 22 1 0 -2.275427 -2.273391 -3.115466 23 1 0 -0.881742 -2.346044 -2.016124 24 8 0 -0.709637 1.615778 0.118834 25 6 0 -1.818545 2.382356 0.675951 26 1 0 -2.618069 1.655558 0.842645 27 1 0 -2.157793 3.083259 -0.094387 28 6 0 0.214858 2.401295 -0.697301 29 1 0 1.203333 1.961842 -0.563816 30 1 0 0.242768 3.413783 -0.285333 31 6 0 -0.199293 2.392999 -2.159152 32 1 0 0.488074 3.020803 -2.735284 33 1 0 -0.148241 1.379068 -2.565043 34 1 0 -1.211153 2.786561 -2.301252 35 6 0 -1.438447 3.091001 1.965637 36 1 0 -2.301614 3.654926 2.335186 37 1 0 -1.140898 2.369370 2.730716 38 1 0 -0.619652 3.799416 1.810835 39 6 0 5.011259 -2.139109 -0.598001 40 1 0 5.481384 -2.061989 -1.588620 41 1 0 5.834254 -2.276668 0.118533 42 1 0 4.448607 -3.083201 -0.603429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.304351 0.000000 3 Cl 2.358696 2.616521 0.000000 4 Cl 2.311686 5.395590 4.190295 0.000000 5 C 4.493569 2.129388 3.739113 5.339471 0.000000 6 H 5.439576 2.749127 4.733377 5.975875 1.098440 7 H 4.860841 2.744976 4.064774 6.003160 1.100181 8 H 3.854032 2.765171 3.711143 4.466896 1.101533 9 O 2.053260 5.999035 3.548328 3.418213 6.449064 10 C 3.077771 7.007814 4.650269 3.514759 7.542577 11 H 3.855290 7.442840 4.990269 4.462286 8.215437 12 H 2.933245 6.628793 4.504696 2.798068 7.206866 13 C 3.966194 8.178086 5.895060 4.007345 8.411640 14 H 4.457033 8.672066 6.280814 4.881701 8.861140 15 H 4.863992 8.976233 6.732478 4.549918 9.288979 16 H 3.730865 7.996989 5.917130 3.432067 7.978910 17 C 3.094348 6.502698 3.925206 4.831760 7.047184 18 H 3.946490 7.579370 5.011633 5.401588 8.032531 19 H 3.037482 6.203039 3.762875 5.035642 6.531252 20 C 3.826213 6.385950 3.804694 5.625379 7.354124 21 H 4.330718 6.953082 4.407278 5.788160 8.056914 22 H 4.734416 7.021504 4.524654 6.646841 7.976277 23 H 3.481911 5.399347 2.886237 5.407918 6.530729 24 O 2.039489 4.982219 3.467715 3.620542 4.419177 25 C 3.030946 6.358102 4.863517 3.941326 5.570393 26 H 2.953545 6.836290 5.026382 3.709927 6.313628 27 H 3.902336 6.944854 5.461040 5.028864 6.077695 28 C 3.127047 4.637748 3.662671 4.804332 3.787278 29 H 3.070641 3.593146 3.054508 4.717294 2.753961 30 H 3.908056 5.275905 4.644443 5.205427 4.005058 31 C 3.972981 5.335042 4.092529 5.972632 4.812788 32 H 4.899170 5.486976 4.687976 6.855923 4.816431 33 H 3.730220 5.010535 3.458276 5.939542 4.944905 34 H 4.417774 6.372546 4.919386 6.316450 5.801891 35 C 3.742522 6.672987 5.647344 3.850948 5.536799 36 H 4.659028 7.767772 6.670827 4.559216 6.594639 37 H 3.397643 6.374738 5.422065 2.942155 5.361131 38 H 4.234781 6.444763 5.803711 4.473033 5.020197 39 C 5.877972 2.113746 3.835289 6.861936 4.084311 40 H 6.576621 2.741417 4.374851 7.779335 4.565149 41 H 6.575444 2.723383 4.726578 7.258264 4.408920 42 H 5.758391 2.734793 3.707861 6.720547 4.835182 6 7 8 9 10 6 H 0.000000 7 H 1.752761 0.000000 8 H 1.751350 1.755049 0.000000 9 O 7.441015 6.696278 5.871424 0.000000 10 C 8.464017 7.917319 6.900986 1.461906 0.000000 11 H 9.160618 8.577170 7.674105 2.079167 1.093858 12 H 8.047341 7.721185 6.546366 2.044726 1.091197 13 C 9.306908 8.729073 7.641053 2.461846 1.518832 14 H 9.808735 9.054512 8.120975 2.739833 2.181091 15 H 10.145430 9.676145 8.507531 3.399794 2.146514 16 H 8.817609 8.307529 7.115543 2.751140 2.157597 17 C 8.107856 7.107112 6.611097 1.455340 2.458445 18 H 9.086407 8.067207 7.531609 2.071910 2.566912 19 H 7.611985 6.445835 6.122232 2.036233 3.317235 20 C 8.411937 7.445306 7.113485 2.476361 3.200145 21 H 9.078591 8.257912 7.789694 2.794488 3.000670 22 H 9.054037 7.940831 7.808696 3.406338 4.145749 23 H 7.572091 6.654269 6.401465 2.736520 3.638597 24 O 5.383067 4.373086 3.705646 3.126245 4.357309 25 C 6.428505 5.501157 4.720369 3.604260 4.562626 26 H 7.200586 6.345148 5.460403 2.950091 3.702826 27 H 6.947142 5.816139 5.323533 4.248468 5.281931 28 C 4.751616 3.409915 3.300291 4.347565 5.688676 29 H 3.767577 2.428169 2.415096 4.627486 5.953045 30 H 4.807912 3.546631 3.418070 5.175285 6.429213 31 C 5.813021 4.235817 4.575052 4.640063 6.071271 32 H 5.732472 4.030908 4.759421 5.698450 7.140243 33 H 6.007769 4.472566 4.822260 4.189646 5.648322 34 H 6.781934 5.240237 5.451603 4.714689 6.073806 35 C 6.194272 5.577219 4.535821 4.696097 5.429046 36 H 7.208028 6.602786 5.586437 5.310728 5.882226 37 H 5.959833 5.616794 4.295805 4.515034 5.068670 38 H 5.584725 4.953337 4.055030 5.464037 6.330378 39 C 4.380156 4.632356 4.814351 7.258038 8.101973 40 H 4.856302 4.892811 5.423977 7.864620 8.798490 41 H 4.445263 5.075210 5.143874 8.058359 8.815703 42 H 5.242735 5.420908 5.412835 6.905614 7.624070 11 12 13 14 15 11 H 0.000000 12 H 1.776886 0.000000 13 C 2.182048 2.159960 0.000000 14 H 2.571477 3.081822 1.094712 0.000000 15 H 2.492743 2.521103 1.094810 1.768463 0.000000 16 H 3.080993 2.461658 1.093067 1.783968 1.769121 17 C 2.534288 3.302027 3.238754 3.028273 4.151048 18 H 2.528854 3.602663 2.891014 2.355261 3.727087 19 H 3.579297 4.070691 3.927088 3.638273 4.939590 20 C 2.815283 3.863424 4.313816 4.201745 5.033278 21 H 2.283573 3.608450 4.174677 4.159679 4.682755 22 H 3.695288 4.902233 5.082361 4.768834 5.796072 23 H 3.398623 4.048249 4.922609 4.977040 5.672523 24 O 5.189096 4.543539 4.735780 4.873394 5.781402 25 C 5.494545 4.845137 4.454352 4.479555 5.469278 26 H 4.642293 4.093292 3.411573 3.409256 4.423158 27 H 6.122006 5.714978 5.089810 4.893268 6.123393 28 C 6.423968 5.878708 6.149355 6.201016 7.209983 29 H 6.649966 5.987759 6.618654 6.801419 7.639565 30 H 7.248579 6.587225 6.705361 6.750136 7.749612 31 C 6.623931 6.480267 6.547641 6.373962 7.638147 32 H 7.670115 7.516183 7.641639 7.460512 8.731880 33 H 6.055106 6.087890 6.319065 6.151026 7.386340 34 H 6.627661 6.620258 6.325018 5.994671 7.416753 35 C 6.463895 5.469636 5.199487 5.414147 6.078285 36 H 6.920326 5.992311 5.370058 5.493857 6.169420 37 H 6.142167 4.907342 4.919446 5.349678 5.702873 38 H 7.341942 6.330425 6.228209 6.431743 7.129536 39 C 8.306841 7.663450 9.448937 9.979500 10.132950 40 H 8.946159 8.457768 10.156536 10.602979 10.882320 41 H 9.059429 8.273910 10.139455 10.744098 10.774799 42 H 7.713185 7.172328 9.041486 9.591834 9.653259 16 17 18 19 20 16 H 0.000000 17 C 3.743004 0.000000 18 H 3.541059 1.094899 0.000000 19 H 4.200543 1.092839 1.767483 0.000000 20 C 4.974408 1.520373 2.181462 2.167391 0.000000 21 H 4.990937 2.180123 2.541424 3.086915 1.093808 22 H 5.774612 2.145352 2.511955 2.493250 1.095240 23 H 5.445596 2.162981 3.085132 2.510697 1.092786 24 O 4.287748 3.622292 4.280546 2.976225 4.698160 25 C 3.803248 4.125430 4.449992 3.545349 5.468732 26 H 2.784096 3.542634 3.691466 3.193184 4.989356 27 H 4.530237 4.433817 4.649108 3.674878 5.779992 28 C 5.738362 4.551186 5.276931 3.691064 5.404456 29 H 6.237334 4.938098 5.805928 4.184783 5.560037 30 H 6.151039 5.457319 6.079708 4.592530 6.424068 31 C 6.331670 4.349675 5.004084 3.310723 5.062198 32 H 7.407699 5.367159 6.030205 4.323006 5.943344 33 H 6.271973 3.719675 4.481365 2.725575 4.179251 34 H 6.110876 4.291297 4.721787 3.215036 5.195407 35 C 4.314189 5.477520 5.803558 4.998260 6.790326 36 H 4.417350 6.041850 6.188374 5.598929 7.449653 37 H 3.981384 5.541332 5.926336 5.239802 6.777957 38 H 5.374358 6.167281 6.592709 5.563204 7.391742 39 C 9.437294 7.652043 8.739681 7.525186 7.140166 40 H 10.187020 8.082788 9.171346 7.881058 7.475472 41 H 10.071093 8.571686 9.651971 8.472841 8.107639 42 H 9.135619 7.286026 8.350027 7.304431 6.627304 21 22 23 24 25 21 H 0.000000 22 H 1.765688 0.000000 23 H 1.778480 1.776567 0.000000 24 O 5.486813 5.295095 4.503743 0.000000 25 C 6.177152 6.021591 5.521108 1.458663 0.000000 26 H 5.570969 5.587548 5.215382 2.041470 1.093280 27 H 6.583061 6.150972 5.899043 2.072708 1.095343 28 C 6.328559 5.822519 5.047678 1.462123 2.453753 29 H 6.445617 6.045650 5.001461 2.060394 3.293266 30 H 7.331522 6.833367 6.118478 2.074427 2.497383 31 C 6.104536 5.196159 4.790065 2.460436 3.264950 32 H 7.008020 5.984143 5.585395 3.399205 4.167088 33 H 5.245629 4.262434 3.836118 2.752162 3.781606 34 H 6.224460 5.234380 5.151062 2.734788 3.065297 35 C 7.416649 7.436051 6.762086 2.473485 1.519850 36 H 8.034392 8.053275 7.547290 3.406572 2.146125 37 H 7.286577 7.551174 6.695878 2.752420 2.163662 38 H 8.100258 7.993061 7.244376 2.763917 2.175630 39 C 7.524697 7.710477 6.064764 6.880529 8.289320 40 H 7.923102 7.908481 6.383794 7.400683 8.841348 41 H 8.436255 8.730732 7.047424 7.614043 8.976778 42 H 6.880692 7.223487 5.563428 7.014952 8.413461 26 27 28 29 30 26 H 0.000000 27 H 1.768676 0.000000 28 C 3.309537 2.541270 0.000000 29 H 4.083511 3.574228 1.089963 0.000000 30 H 3.542327 2.430720 1.093448 1.763057 0.000000 31 C 3.924931 2.928384 1.519407 2.167568 2.179132 32 H 4.930882 3.738829 2.147513 2.519577 2.493364 33 H 4.217682 3.612023 2.159919 2.484207 3.080589 34 H 3.625282 2.419589 2.180504 3.086841 2.563440 35 C 2.170972 2.182022 3.209416 3.827811 2.827992 36 H 2.515014 2.500063 4.135239 4.853391 3.660486 37 H 2.501275 3.086247 3.686515 4.063919 3.478776 38 H 3.086615 2.551201 2.990300 3.512680 2.299218 39 C 8.641852 8.883809 6.605346 5.596362 7.326041 40 H 9.237551 9.330774 6.960722 5.961808 7.689326 41 H 9.350322 9.625330 7.357074 6.314745 7.988057 42 H 8.630463 9.051458 6.929152 5.998820 7.746036 31 32 33 34 35 31 C 0.000000 32 H 1.094778 0.000000 33 H 1.093348 1.768946 0.000000 34 H 1.094963 1.769357 1.783369 0.000000 35 C 4.363095 5.080853 5.012226 4.283771 0.000000 36 H 5.119696 5.821867 5.816253 4.841459 1.095278 37 H 4.979758 5.740650 5.478242 5.049722 1.092993 38 H 4.232671 4.743468 5.022810 4.276097 1.093728 39 C 7.080046 7.186924 6.547310 8.116755 8.690513 40 H 7.241721 7.216839 6.669854 8.294958 9.331137 41 H 7.962244 8.049169 7.507079 9.007187 9.225825 42 H 7.349287 7.582183 6.700059 8.328841 8.909450 36 37 38 39 40 36 H 0.000000 37 H 1.776615 0.000000 38 H 1.767715 1.778458 0.000000 39 C 9.780212 8.322006 8.530870 0.000000 40 H 10.423744 9.063566 9.117840 1.099223 0.000000 41 H 10.309690 8.778492 9.024167 1.099847 1.756410 42 H 9.980146 8.490561 8.881799 1.099053 1.755023 41 42 41 H 0.000000 42 H 1.758335 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 0.374525 -0.129323 -0.496768 2 12 0 -3.921043 -0.381771 -0.388092 3 17 0 -1.548993 -1.178327 0.376800 4 17 0 0.908354 0.210534 -2.720148 5 6 0 -3.714788 1.733169 -0.525134 6 1 0 -4.499517 2.199638 -1.136017 7 1 0 -3.769496 2.225389 0.457274 8 1 0 -2.761636 2.060220 -0.970008 9 8 0 1.995442 -1.172382 0.210716 10 6 0 2.926895 -1.837308 -0.698919 11 1 0 3.100178 -2.850436 -0.324660 12 1 0 2.405867 -1.899794 -1.655651 13 6 0 4.217098 -1.048921 -0.842701 14 1 0 4.720483 -0.903452 0.118463 15 1 0 4.903362 -1.592896 -1.499772 16 1 0 4.018231 -0.074652 -1.296625 17 6 0 2.160367 -1.517280 1.614945 18 1 0 3.233412 -1.536238 1.831781 19 1 0 1.722727 -0.682658 2.168277 20 6 0 1.481923 -2.828293 1.978941 21 1 0 1.919919 -3.677558 1.446658 22 1 0 1.606693 -3.011321 3.051547 23 1 0 0.413160 -2.784583 1.755300 24 8 0 0.551359 1.570538 0.616208 25 6 0 1.728392 2.414470 0.442803 26 1 0 2.552161 1.724543 0.241142 27 1 0 1.929112 2.905340 1.401204 28 6 0 -0.502879 2.168855 1.433767 29 1 0 -1.451291 1.801243 1.042109 30 1 0 -0.473637 3.250072 1.273319 31 6 0 -0.334165 1.806361 2.899622 32 1 0 -1.113432 2.300932 3.488418 33 1 0 -0.440282 0.727413 3.041117 34 1 0 0.636392 2.126693 3.292498 35 6 0 1.557523 3.416189 -0.687378 36 1 0 2.463549 4.026226 -0.768659 37 1 0 1.397293 2.902757 -1.638875 38 1 0 0.716895 4.091588 -0.504569 39 6 0 -5.169116 -2.083409 -0.509188 40 1 0 -5.796225 -2.227286 0.382061 41 1 0 -5.861854 -2.025709 -1.361509 42 1 0 -4.604916 -3.018090 -0.635541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3529396 0.2151871 0.1938987 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 969.0892367124 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= 8709 LenP2D= 23417. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 -0.023073 0.015545 0.002269 Ang= -3.20 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.976744778 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8709 LenP2D= 23417. 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 -0.001053728 0.000967245 -0.000225528 2 12 0.001204312 -0.000971336 -0.000507698 3 17 -0.000455336 0.000302509 -0.000519008 4 17 0.000134523 0.000306276 -0.000098255 5 6 -0.002366796 -0.000777053 0.000016653 6 1 0.000368940 -0.000114769 -0.000195497 7 1 0.000688237 0.001225956 -0.000644440 8 1 0.000488837 0.000157078 0.000755702 9 8 0.000801403 -0.000412978 -0.000179459 10 6 -0.000203401 -0.000070162 0.000386533 11 1 0.000011518 0.000094429 -0.000132139 12 1 -0.000121436 -0.000011407 0.000009193 13 6 -0.000007780 -0.000130595 -0.000071890 14 1 -0.000068398 0.000010629 -0.000002907 15 1 0.000020089 0.000023123 0.000080471 16 1 0.000005927 0.000074599 0.000046222 17 6 0.000129683 -0.000081520 0.000412247 18 1 -0.000190608 0.000118717 -0.000152984 19 1 -0.000018292 0.000450743 0.000145911 20 6 0.000075425 0.000040214 -0.000301576 21 1 0.000052334 0.000009666 0.000176447 22 1 -0.000022494 0.000017688 -0.000002116 23 1 0.000003061 -0.000229042 -0.000085543 24 8 -0.000452318 -0.000035814 0.000762996 25 6 0.000315274 0.000060303 -0.000029557 26 1 -0.000083193 -0.000130068 -0.000060758 27 1 -0.000163626 -0.000257228 -0.000047590 28 6 0.000477586 0.000739544 -0.000867284 29 1 -0.000127643 -0.001148160 0.000916105 30 1 -0.000012139 0.000071185 -0.000094098 31 6 0.000022223 -0.000161260 0.000410971 32 1 0.000074239 -0.000026957 0.000011673 33 1 -0.000151100 -0.000159607 -0.000231015 34 1 0.000010300 -0.000023818 -0.000027053 35 6 -0.000180780 0.000128783 0.000301229 36 1 -0.000070253 -0.000030918 -0.000051847 37 1 0.000055533 -0.000205127 -0.000241682 38 1 0.000054253 0.000035602 -0.000022400 39 6 0.000175994 -0.000276028 0.001012785 40 1 0.000337620 0.000287909 -0.000265909 41 1 0.000388471 -0.000171604 -0.000465637 42 1 -0.000146461 0.000303256 0.000078728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366796 RMS 0.000437128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003470280 RMS 0.000609952 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -2.32D-04 DEPred=-3.69D-04 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 1.0161D+00 1.4585D+00 Trust test= 6.28D-01 RLast= 4.86D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00205 0.00473 0.00496 0.00513 0.00545 Eigenvalues --- 0.00563 0.00597 0.00844 0.00872 0.00977 Eigenvalues --- 0.01016 0.01188 0.01255 0.01357 0.01487 Eigenvalues --- 0.01958 0.02650 0.02813 0.03882 0.04133 Eigenvalues --- 0.04245 0.04368 0.04457 0.04732 0.05313 Eigenvalues --- 0.05382 0.05420 0.05519 0.05534 0.05550 Eigenvalues --- 0.05562 0.05780 0.05837 0.05844 0.05864 Eigenvalues --- 0.05986 0.06654 0.07795 0.08269 0.08518 Eigenvalues --- 0.09401 0.09470 0.09616 0.09676 0.09772 Eigenvalues --- 0.11131 0.11172 0.11482 0.11567 0.12218 Eigenvalues --- 0.12747 0.12901 0.12995 0.13244 0.13604 Eigenvalues --- 0.13789 0.13871 0.14752 0.15375 0.15674 Eigenvalues --- 0.15959 0.15984 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16016 0.16021 Eigenvalues --- 0.16051 0.16202 0.16261 0.16745 0.19538 Eigenvalues --- 0.21548 0.22003 0.22067 0.22411 0.23076 Eigenvalues --- 0.24113 0.24596 0.24903 0.26386 0.29537 Eigenvalues --- 0.30291 0.30461 0.30730 0.30919 0.31391 Eigenvalues --- 0.33028 0.33662 0.33681 0.33741 0.33796 Eigenvalues --- 0.34186 0.34197 0.34214 0.34235 0.34254 Eigenvalues --- 0.34268 0.34270 0.34298 0.34308 0.34324 Eigenvalues --- 0.34364 0.34366 0.34383 0.34393 0.34418 Eigenvalues --- 0.34438 0.34448 0.34520 0.34574 0.36001 Eigenvalues --- 0.36513 0.36878 0.38624 0.43959 1.09139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.21713835D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81177 0.28175 -0.09352 Iteration 1 RMS(Cart)= 0.06220415 RMS(Int)= 0.00064785 Iteration 2 RMS(Cart)= 0.00134187 RMS(Int)= 0.00008985 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00008985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45729 -0.00013 0.00373 -0.00523 -0.00150 4.45579 R2 4.36845 -0.00013 -0.00310 0.00058 -0.00252 4.36594 R3 3.88010 -0.00044 -0.00057 0.00232 0.00175 3.88185 R4 3.85408 -0.00172 -0.00085 0.00282 0.00197 3.85604 R5 4.02396 0.00094 0.00010 0.00058 0.00068 4.02464 R6 3.99440 0.00023 -0.00069 0.00114 0.00045 3.99485 R7 2.07575 0.00017 -0.00040 0.00038 -0.00002 2.07573 R8 2.07904 0.00118 -0.00022 0.00173 0.00171 2.08075 R9 2.08160 0.00061 -0.00033 -0.00013 -0.00022 2.08137 R10 4.58857 0.00029 -0.00325 -0.01066 -0.01403 4.57455 R11 4.56387 0.00066 -0.01539 0.02042 0.00495 4.56882 R12 2.76260 0.00037 -0.00008 0.00059 0.00051 2.76311 R13 2.75019 -0.00017 -0.00106 -0.00079 -0.00184 2.74835 R14 2.06709 -0.00001 0.00013 -0.00014 -0.00001 2.06708 R15 2.06206 -0.00007 -0.00008 -0.00019 -0.00027 2.06179 R16 2.87018 0.00005 0.00009 0.00024 0.00034 2.87051 R17 2.06871 0.00005 -0.00006 0.00019 0.00013 2.06884 R18 2.06889 0.00002 0.00001 0.00004 0.00004 2.06894 R19 2.06560 0.00008 -0.00010 -0.00015 -0.00025 2.06535 R20 2.06906 0.00020 -0.00029 0.00047 0.00018 2.06924 R21 2.06517 0.00033 0.00004 0.00031 0.00036 2.06552 R22 2.87309 0.00028 -0.00021 0.00055 0.00034 2.87343 R23 2.06700 0.00003 -0.00002 0.00006 0.00004 2.06704 R24 2.06970 0.00001 -0.00011 0.00005 -0.00006 2.06965 R25 2.06507 0.00000 -0.00001 -0.00007 -0.00008 2.06498 R26 2.75647 -0.00021 -0.00065 -0.00037 -0.00102 2.75545 R27 2.76301 0.00036 -0.00056 0.00042 -0.00014 2.76287 R28 2.06600 0.00014 -0.00001 0.00003 0.00001 2.06601 R29 2.06990 -0.00008 0.00003 -0.00003 0.00000 2.06989 R30 2.87210 -0.00009 0.00034 -0.00083 -0.00050 2.87160 R31 2.05973 0.00162 -0.00038 0.00052 0.00015 2.05988 R32 2.06632 0.00003 -0.00024 0.00012 -0.00012 2.06620 R33 2.87126 -0.00015 0.00029 -0.00052 -0.00024 2.87103 R34 2.06883 0.00003 -0.00001 0.00002 0.00000 2.06883 R35 2.06613 0.00023 -0.00002 0.00017 0.00015 2.06628 R36 2.06918 -0.00002 -0.00014 0.00009 -0.00005 2.06913 R37 2.06978 0.00002 -0.00013 0.00006 -0.00006 2.06971 R38 2.06546 -0.00002 0.00004 -0.00024 -0.00020 2.06526 R39 2.06685 0.00007 -0.00008 -0.00005 -0.00013 2.06672 R40 2.07723 0.00040 0.00003 0.00040 0.00043 2.07766 R41 2.07841 0.00002 -0.00013 -0.00004 -0.00016 2.07825 R42 2.07691 -0.00018 -0.00016 -0.00013 -0.00029 2.07662 A1 2.22675 0.00067 -0.00306 0.02631 0.02326 2.25001 A2 1.86528 -0.00028 0.00004 -0.00940 -0.00939 1.85589 A3 1.81242 -0.00085 -0.00021 -0.00592 -0.00615 1.80626 A4 1.79649 0.00027 0.00000 -0.00549 -0.00550 1.79099 A5 1.96309 0.00001 0.00338 -0.00893 -0.00557 1.95753 A6 1.73850 0.00010 0.00044 -0.00333 -0.00291 1.73560 A7 2.59265 -0.00226 -0.00001 -0.00480 -0.00481 2.58784 A8 1.96967 -0.00221 -0.00123 -0.00121 -0.00242 1.96725 A9 1.96284 0.00032 0.00189 0.00011 0.00196 1.96480 A10 1.98744 0.00288 0.00000 0.00209 0.00203 1.98947 A11 1.84532 -0.00013 -0.00056 -0.00237 -0.00296 1.84236 A12 1.84157 -0.00020 -0.00178 0.00082 -0.00095 1.84062 A13 1.84505 -0.00080 0.00155 0.00038 0.00209 1.84714 A14 1.66036 0.00045 -0.00223 0.00207 -0.00023 1.66013 A15 1.67213 0.00041 0.00394 -0.01313 -0.00929 1.66284 A16 2.11723 0.00046 0.00105 -0.00004 0.00094 2.11818 A17 2.14399 -0.00062 -0.00144 0.00368 0.00219 2.14618 A18 2.00466 0.00019 0.00036 -0.00018 0.00012 2.00478 A19 1.88526 -0.00014 0.00035 -0.00104 -0.00069 1.88457 A20 1.84146 0.00005 -0.00158 0.00277 0.00119 1.84265 A21 1.94341 0.00012 0.00092 -0.00039 0.00053 1.94394 A22 1.89926 0.00005 0.00037 0.00017 0.00054 1.89980 A23 1.95907 0.00001 -0.00037 -0.00025 -0.00061 1.95845 A24 1.93086 -0.00009 0.00022 -0.00106 -0.00084 1.93002 A25 1.95678 0.00006 0.00036 -0.00125 -0.00090 1.95588 A26 1.90856 0.00001 -0.00016 0.00105 0.00089 1.90945 A27 1.92562 0.00001 -0.00005 -0.00054 -0.00059 1.92503 A28 1.88046 -0.00002 -0.00027 0.00021 -0.00006 1.88040 A29 1.90692 -0.00003 0.00003 0.00058 0.00061 1.90753 A30 1.88354 -0.00004 0.00009 0.00002 0.00010 1.88364 A31 1.88205 0.00001 0.00025 -0.00041 -0.00015 1.88190 A32 1.83607 -0.00032 0.00023 -0.00157 -0.00134 1.83472 A33 1.96578 0.00029 -0.00042 0.00156 0.00114 1.96692 A34 1.88117 -0.00007 -0.00019 -0.00045 -0.00064 1.88054 A35 1.95518 -0.00015 0.00022 -0.00017 0.00005 1.95523 A36 1.93760 0.00022 -0.00008 0.00085 0.00076 1.93836 A37 1.95446 -0.00021 0.00002 -0.00069 -0.00066 1.95380 A38 1.90470 -0.00004 0.00010 0.00033 0.00043 1.90512 A39 1.93151 0.00037 -0.00022 0.00063 0.00041 1.93191 A40 1.87676 0.00011 -0.00017 0.00022 0.00005 1.87681 A41 1.89980 -0.00013 0.00010 -0.00026 -0.00016 1.89963 A42 1.89497 -0.00010 0.00018 -0.00023 -0.00006 1.89491 A43 2.07980 -0.00041 0.00081 -0.00426 -0.00347 2.07633 A44 2.19406 -0.00031 0.00148 0.00275 0.00422 2.19829 A45 1.99494 0.00074 -0.00236 0.00331 0.00094 1.99587 A46 1.83882 -0.00017 0.00030 -0.00229 -0.00199 1.83683 A47 1.87877 -0.00006 0.00071 0.00146 0.00217 1.88094 A48 1.95952 0.00016 -0.00010 0.00013 0.00003 1.95955 A49 1.88192 -0.00009 0.00023 -0.00042 -0.00020 1.88172 A50 1.94279 -0.00006 -0.00136 -0.00119 -0.00256 1.94023 A51 1.95614 0.00019 0.00030 0.00211 0.00240 1.95854 A52 1.86341 0.00152 -0.00393 0.00105 -0.00288 1.86053 A53 1.87895 -0.00030 0.00193 0.00016 0.00208 1.88104 A54 1.94095 -0.00073 -0.00054 0.00102 0.00048 1.94143 A55 1.87973 -0.00063 0.00078 -0.00024 0.00054 1.88026 A56 1.94209 -0.00026 -0.00023 -0.00106 -0.00127 1.94082 A57 1.95466 0.00045 0.00181 -0.00084 0.00097 1.95562 A58 0.74160 0.00002 0.00191 -0.00037 0.00169 0.74328 A59 2.60286 -0.00189 -0.00024 -0.02247 -0.02235 2.58051 A60 2.39692 0.00017 -0.00522 0.02462 0.02041 2.41733 A61 1.90927 -0.00011 0.00073 -0.00046 0.00027 1.90955 A62 1.92784 0.00029 -0.00116 0.00095 -0.00021 1.92764 A63 1.95496 0.00000 0.00022 0.00007 0.00029 1.95525 A64 1.88296 -0.00006 0.00006 0.00049 0.00054 1.88350 A65 1.88157 0.00004 -0.00001 -0.00032 -0.00034 1.88124 A66 1.90529 -0.00016 0.00019 -0.00075 -0.00056 1.90473 A67 1.90634 -0.00004 0.00007 0.00007 0.00014 1.90648 A68 1.93288 -0.00043 -0.00080 -0.00302 -0.00383 1.92905 A69 1.94886 0.00007 0.00113 0.00038 0.00151 1.95037 A70 1.89473 0.00023 -0.00014 0.00107 0.00093 1.89566 A71 1.87995 0.00005 -0.00029 0.00050 0.00022 1.88016 A72 1.89960 0.00014 0.00001 0.00112 0.00113 1.90073 A73 1.97771 -0.00038 0.00055 -0.00380 -0.00325 1.97446 A74 1.95418 0.00082 -0.00073 0.00267 0.00194 1.95611 A75 1.96938 -0.00038 0.00003 0.00143 0.00146 1.97083 A76 1.85028 -0.00046 0.00051 -0.00197 -0.00146 1.84882 A77 1.84914 0.00031 -0.00073 0.00121 0.00048 1.84962 A78 1.85340 0.00009 0.00040 0.00044 0.00083 1.85423 D1 2.07772 0.00059 -0.01005 0.00613 -0.00392 2.07379 D2 -0.85478 0.00038 -0.00988 -0.01451 -0.02441 -0.87919 D3 -0.30205 -0.00023 -0.00630 -0.01640 -0.02268 -0.32473 D4 3.04864 -0.00045 -0.00612 -0.03704 -0.04317 3.00547 D5 -2.32479 -0.00036 -0.01008 -0.00408 -0.01415 -2.33894 D6 1.02590 -0.00058 -0.00991 -0.02473 -0.03464 0.99126 D7 3.03210 -0.00083 0.00993 -0.02041 -0.01046 3.02164 D8 -0.30177 -0.00057 0.00924 -0.00813 0.00112 -0.30066 D9 -0.78280 -0.00069 0.00848 0.00295 0.01142 -0.77138 D10 2.16651 -0.00043 0.00779 0.01523 0.02300 2.18952 D11 1.10917 -0.00034 0.00980 -0.00771 0.00209 1.11125 D12 -2.22470 -0.00007 0.00911 0.00457 0.01367 -2.21104 D13 -0.39860 0.00056 0.03405 -0.06602 -0.03197 -0.43057 D14 1.68725 -0.00095 0.03380 -0.06988 -0.03613 1.65112 D15 -2.49755 0.00035 0.03731 -0.06774 -0.03038 -2.52793 D16 -1.36016 -0.00003 0.00507 -0.00597 -0.00090 -1.36107 D17 0.73161 -0.00030 0.00560 -0.00931 -0.00371 0.72790 D18 2.82153 0.00013 0.00561 -0.00582 -0.00021 2.82132 D19 1.42832 0.00347 0.00897 -0.01222 -0.00322 1.42511 D20 -2.69805 0.00083 0.00822 -0.01527 -0.00704 -2.70509 D21 -0.75049 0.00023 0.00664 -0.01518 -0.00847 -0.75897 D22 -1.40682 -0.00197 -0.00729 0.00576 -0.00153 -1.40835 D23 2.70680 -0.00086 -0.00448 0.00536 0.00093 2.70774 D24 0.75662 -0.00031 -0.00375 0.00752 0.00377 0.76039 D25 0.45928 0.00006 -0.00321 0.00596 0.00267 0.46196 D26 2.32993 0.00162 -0.01071 0.06990 0.05918 2.38911 D27 -0.45923 -0.00019 0.00289 -0.00564 -0.00270 -0.46193 D28 -2.79236 0.00281 -0.00007 0.04101 0.04086 -2.75150 D29 -2.31896 -0.00006 0.00682 -0.02774 -0.02091 -2.33988 D30 -0.29002 -0.00004 0.00663 -0.02666 -0.02002 -0.31004 D31 1.80558 -0.00006 0.00644 -0.02646 -0.02001 1.78556 D32 0.62922 0.00004 0.00645 -0.00820 -0.00176 0.62746 D33 2.65816 0.00006 0.00626 -0.00712 -0.00087 2.65729 D34 -1.52943 0.00005 0.00606 -0.00692 -0.00086 -1.53029 D35 -2.59827 0.00020 0.00127 0.00965 0.01092 -2.58735 D36 -0.59418 -0.00003 0.00128 0.00820 0.00948 -0.58469 D37 1.51866 0.00020 0.00109 0.00910 0.01019 1.52886 D38 0.74005 -0.00004 0.00133 -0.00975 -0.00842 0.73163 D39 2.74414 -0.00027 0.00134 -0.01120 -0.00986 2.73428 D40 -1.42620 -0.00004 0.00116 -0.01030 -0.00914 -1.43535 D41 1.02103 -0.00004 0.00755 -0.01313 -0.00558 1.01545 D42 3.10549 -0.00001 0.00733 -0.01297 -0.00563 3.09985 D43 -1.10865 -0.00004 0.00731 -0.01263 -0.00532 -1.11397 D44 -1.09508 0.00005 0.00670 -0.01133 -0.00463 -1.09971 D45 0.98938 0.00007 0.00648 -0.01116 -0.00469 0.98469 D46 3.05843 0.00004 0.00645 -0.01083 -0.00437 3.05406 D47 3.06295 0.00004 0.00631 -0.01061 -0.00430 3.05866 D48 -1.13578 0.00007 0.00609 -0.01044 -0.00435 -1.14013 D49 0.93327 0.00003 0.00607 -0.01011 -0.00404 0.92923 D50 1.10529 0.00002 -0.00268 0.00131 -0.00138 1.10391 D51 -3.10206 0.00000 -0.00281 0.00137 -0.00145 -3.10351 D52 -1.01782 0.00008 -0.00268 0.00168 -0.00100 -1.01882 D53 -1.02004 -0.00008 -0.00287 0.00081 -0.00206 -1.02210 D54 1.05579 -0.00011 -0.00300 0.00087 -0.00213 1.05366 D55 3.14003 -0.00003 -0.00286 0.00118 -0.00168 3.13835 D56 -3.12409 -0.00004 -0.00272 0.00091 -0.00181 -3.12591 D57 -1.04826 -0.00006 -0.00285 0.00097 -0.00188 -1.05014 D58 1.03598 0.00002 -0.00271 0.00127 -0.00144 1.03454 D59 -0.60966 0.00001 0.00068 0.00261 0.00328 -0.60637 D60 -2.61444 0.00021 -0.00004 0.00353 0.00349 -2.61095 D61 1.50776 -0.00009 -0.00085 -0.00025 -0.00111 1.50665 D62 2.70302 -0.00013 0.00093 -0.00837 -0.00742 2.69560 D63 0.69824 0.00008 0.00022 -0.00745 -0.00722 0.69102 D64 -1.46275 -0.00022 -0.00059 -0.01123 -0.01181 -1.47456 D65 -0.38342 -0.00063 -0.00665 0.00901 0.00235 -0.38107 D66 -2.39774 -0.00051 -0.00653 0.00869 0.00215 -2.39559 D67 1.73817 -0.00040 -0.00973 0.00899 -0.00076 1.73741 D68 2.57404 -0.00048 -0.00704 0.02003 0.01302 2.58706 D69 0.55972 -0.00036 -0.00691 0.01971 0.01282 0.57253 D70 -1.58756 -0.00025 -0.01011 0.02001 0.00991 -1.57765 D71 3.13441 0.00017 0.00524 -0.00714 -0.00191 3.13250 D72 -1.06295 0.00016 0.00462 -0.00763 -0.00301 -1.06596 D73 1.05701 0.00008 0.00485 -0.00805 -0.00321 1.05381 D74 -1.09211 0.00002 0.00464 -0.01075 -0.00610 -1.09821 D75 0.99372 0.00001 0.00402 -0.01124 -0.00721 0.98650 D76 3.11368 -0.00007 0.00425 -0.01166 -0.00740 3.10628 D77 1.01720 -0.00001 0.00417 -0.01067 -0.00650 1.01070 D78 3.10303 -0.00002 0.00355 -0.01116 -0.00761 3.09542 D79 -1.06019 -0.00009 0.00378 -0.01158 -0.00780 -1.06799 D80 -2.44750 0.00056 0.01909 -0.02568 -0.00635 -2.45385 D81 -1.18718 -0.00030 0.01586 -0.00528 0.01033 -1.17685 D82 -0.43370 0.00067 0.01974 -0.02509 -0.00511 -0.43881 D83 0.82662 -0.00019 0.01650 -0.00469 0.01157 0.83820 D84 1.71482 0.00064 0.02239 -0.02697 -0.00435 1.71047 D85 2.97514 -0.00022 0.01915 -0.00658 0.01233 2.98748 D86 3.10245 -0.00060 0.00555 -0.00039 0.00516 3.10761 D87 -1.11062 -0.00057 0.00537 0.00050 0.00587 -1.10475 D88 1.01729 -0.00057 0.00494 0.00027 0.00521 1.02250 D89 -1.10572 0.00066 0.00011 0.00091 0.00102 -1.10470 D90 0.96439 0.00069 -0.00007 0.00180 0.00173 0.96613 D91 3.09230 0.00069 -0.00050 0.00157 0.00107 3.09338 D92 0.99926 -0.00001 0.00222 -0.00073 0.00149 1.00075 D93 3.06937 0.00001 0.00204 0.00017 0.00220 3.07157 D94 -1.08590 0.00001 0.00161 -0.00006 0.00154 -1.08436 Item Value Threshold Converged? Maximum Force 0.003470 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.266348 0.001800 NO RMS Displacement 0.062208 0.001200 NO Predicted change in Energy=-1.508754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.431053 -0.299345 0.820330 2 12 0 3.849743 -0.479387 -0.135802 3 17 0 1.310247 -1.123359 -0.539293 4 17 0 -0.675720 -0.446323 3.112986 5 6 0 3.695058 1.518778 0.584770 6 1 0 4.578210 1.832686 1.157528 7 1 0 3.593337 2.254550 -0.228056 8 1 0 2.836155 1.688564 1.253032 9 8 0 -2.162049 -1.162038 0.128158 10 6 0 -2.976031 -2.025911 0.982037 11 1 0 -3.243517 -2.915781 0.404894 12 1 0 -2.324156 -2.322396 1.805173 13 6 0 -4.198635 -1.292745 1.506537 14 1 0 -4.828221 -0.910977 0.696338 15 1 0 -4.805584 -1.979619 2.105266 16 1 0 -3.895915 -0.462982 2.150246 17 6 0 -2.544081 -1.154013 -1.275110 18 1 0 -3.637575 -1.125225 -1.324637 19 1 0 -2.167715 -0.205884 -1.667678 20 6 0 -1.969105 -2.331526 -2.046438 21 1 0 -2.348805 -3.287865 -1.675354 22 1 0 -2.259047 -2.247544 -3.099227 23 1 0 -0.878088 -2.337364 -1.985348 24 8 0 -0.708802 1.603241 0.137111 25 6 0 -1.828231 2.382352 0.652844 26 1 0 -2.631887 1.658872 0.814052 27 1 0 -2.149467 3.069505 -0.137346 28 6 0 0.231926 2.367631 -0.680399 29 1 0 1.214068 1.921180 -0.524624 30 1 0 0.263591 3.387445 -0.287378 31 6 0 -0.160502 2.333827 -2.147734 32 1 0 0.542008 2.942319 -2.726318 33 1 0 -0.115126 1.311070 -2.531782 34 1 0 -1.165710 2.735095 -2.313345 35 6 0 -1.478795 3.110222 1.940185 36 1 0 -2.348243 3.684673 2.277268 37 1 0 -1.207557 2.396719 2.722325 38 1 0 -0.651490 3.811179 1.797634 39 6 0 5.089054 -2.094267 -0.706070 40 1 0 5.522833 -1.972535 -1.708970 41 1 0 5.940806 -2.223131 -0.022412 42 1 0 4.558489 -3.056485 -0.720784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.389969 0.000000 3 Cl 2.357902 2.650763 0.000000 4 Cl 2.310354 5.570955 4.212076 0.000000 5 C 4.515070 2.129746 3.732523 5.418228 0.000000 6 H 5.454538 2.747553 4.721968 6.051568 1.098430 7 H 4.880289 2.747484 4.088966 6.056578 1.101088 8 H 3.848853 2.766990 3.667115 4.511147 1.101415 9 O 2.054187 6.056181 3.536075 3.410369 6.457628 10 C 3.079625 7.087489 4.636941 3.511050 7.564791 11 H 3.863713 7.519489 4.984078 4.474993 8.236595 12 H 2.940491 6.729123 4.488106 2.819107 7.243959 13 C 3.956310 8.254406 5.878936 3.963336 8.429988 14 H 4.441233 8.728447 6.265196 4.826940 8.863545 15 H 4.859104 9.065747 6.717906 4.519100 9.317274 16 H 3.714932 8.075984 5.896935 3.361072 8.000060 17 C 3.096161 6.529482 3.924056 4.821513 7.037743 18 H 3.945218 7.608572 5.009761 5.378289 8.025216 19 H 3.035607 6.215404 3.769779 5.013842 6.513070 20 C 3.835847 6.398433 3.805957 5.643270 7.336951 21 H 4.340215 6.977089 4.400498 5.813929 8.046133 22 H 4.743413 7.016095 4.533974 6.659047 7.950370 23 H 3.496454 5.406042 2.890276 5.441507 6.510684 24 O 2.040531 5.019179 3.459541 3.613536 4.427360 25 C 3.028474 6.407098 4.853992 3.921987 5.590806 26 H 2.945900 6.891003 5.011265 3.680154 6.332648 27 H 3.901184 6.970305 5.450806 5.009754 6.089718 28 C 3.131212 4.635807 3.656460 4.809566 3.783449 29 H 3.073445 3.586181 3.046093 4.733771 2.747361 30 H 3.911773 5.275970 4.637488 5.209852 4.003439 31 C 3.976958 5.295669 4.086847 5.972425 4.795438 32 H 4.902443 5.418483 4.680065 6.860264 4.788684 33 H 3.732279 4.966553 3.453715 5.938527 4.926819 34 H 4.423512 6.342662 4.915820 6.309245 5.788399 35 C 3.738580 6.751913 5.643560 3.830066 5.580196 36 H 4.655178 7.847123 6.665939 4.534412 6.639061 37 H 3.389587 6.482065 5.419265 2.918622 5.419922 38 H 4.230853 6.512161 5.801664 4.456126 5.061484 39 C 6.001935 2.113985 3.905107 7.108694 4.082106 40 H 6.681743 2.739266 4.453665 8.000165 4.559745 41 H 6.709080 2.725076 4.787352 7.534334 4.406125 42 H 5.905285 2.736048 3.784309 6.993403 4.835599 6 7 8 9 10 6 H 0.000000 7 H 1.751511 0.000000 8 H 1.750613 1.757068 0.000000 9 O 7.447084 6.702569 5.862876 0.000000 10 C 8.484464 7.933680 6.903063 1.462174 0.000000 11 H 9.181166 8.595088 7.673445 2.078887 1.093852 12 H 8.082500 7.752366 6.559076 2.045750 1.091054 13 C 9.323257 8.735385 7.644654 2.462660 1.519010 14 H 9.809247 9.044208 8.112347 2.737578 2.180667 15 H 10.172879 9.690947 8.519275 3.400834 2.147335 16 H 8.835518 8.314458 7.124249 2.753872 2.157231 17 C 8.097230 7.098066 6.589287 1.454364 2.457946 18 H 9.077968 8.056765 7.514717 2.071025 2.563127 19 H 7.592435 6.427750 6.095753 2.034524 3.314643 20 C 8.394844 7.435010 7.080830 2.476650 3.206082 21 H 9.068010 8.253611 7.760419 2.794043 3.007934 22 H 9.028639 7.922303 7.771499 3.406427 4.149687 23 H 7.552363 6.645856 6.363239 2.738039 3.647430 24 O 5.389470 4.366457 3.717429 3.123904 4.361762 25 C 6.449754 5.494153 4.753742 3.598531 4.567120 26 H 7.220367 6.339893 5.485716 2.940873 3.704630 27 H 6.961900 5.801049 5.356918 4.239882 5.281996 28 C 4.749140 3.393595 3.313804 4.340903 5.688399 29 H 3.762302 2.420746 2.417714 4.618498 5.950335 30 H 4.808427 3.517695 3.446324 5.172445 6.435136 31 C 5.799250 4.216961 4.578376 4.626763 6.060526 32 H 5.710208 4.003117 4.761327 5.683810 7.128239 33 H 5.992537 4.466543 4.814290 4.169105 5.627357 34 H 6.771552 5.218034 5.461611 4.705451 6.066628 35 C 6.239548 5.582111 4.594789 4.690680 5.435036 36 H 7.256682 6.604868 5.649026 5.305087 5.889185 37 H 6.020118 5.636803 4.360266 4.506163 5.071070 38 H 5.627960 4.954299 4.118951 5.459104 6.335637 39 C 4.376634 4.623622 4.819071 7.358225 8.240144 40 H 4.856833 4.876916 5.421747 7.942881 8.914879 41 H 4.438308 5.059894 5.154316 8.173423 8.975400 42 H 5.237598 5.420461 5.420136 7.033865 7.792989 11 12 13 14 15 11 H 0.000000 12 H 1.777108 0.000000 13 C 2.181768 2.159407 0.000000 14 H 2.572055 3.080903 1.094782 0.000000 15 H 2.491529 2.522902 1.094834 1.768499 0.000000 16 H 3.080276 2.459049 1.092935 1.784303 1.769098 17 C 2.532874 3.301762 3.239499 3.027039 4.150055 18 H 2.520446 3.599167 2.891089 2.355394 3.722697 19 H 3.577212 4.069987 3.921931 3.628225 4.933517 20 C 2.823917 3.867952 4.321284 4.208957 5.040446 21 H 2.294861 3.612037 4.186503 4.173970 4.694716 22 H 3.700619 4.905403 5.087897 4.774241 5.800291 23 H 3.412196 4.057017 4.930570 4.982928 5.682106 24 O 5.188261 4.560968 4.737193 4.858358 5.787413 25 C 5.489510 4.869133 4.455776 4.455092 5.477312 26 H 4.633460 4.114307 3.412664 3.382582 4.430667 27 H 6.108569 5.733803 5.092216 4.869803 6.130083 28 C 6.416464 5.891347 6.149057 6.184639 7.213530 29 H 6.643062 5.996243 6.614551 6.783887 7.639946 30 H 7.246358 6.608894 6.710720 6.735775 7.760583 31 C 6.601460 6.479759 6.543105 6.356500 7.633519 32 H 7.645392 7.514421 7.637180 7.443240 8.727337 33 H 6.023053 6.073802 6.305784 6.129561 7.370973 34 H 6.605944 6.624379 6.325632 5.980470 7.416288 35 C 6.464060 5.499654 5.193428 5.379205 6.082866 36 H 6.919053 6.025640 5.365880 5.456154 6.176756 37 H 6.143148 4.935383 4.902737 5.306098 5.699025 38 H 7.342364 6.357563 6.222299 6.399740 7.133335 39 C 8.446352 7.830329 9.581191 10.085597 10.286914 40 H 9.066809 8.605047 10.261995 10.679735 11.010206 41 H 9.220312 8.465194 10.296192 10.872455 10.957701 42 H 7.884050 7.368185 9.206463 9.732511 9.840328 16 17 18 19 20 16 H 0.000000 17 C 3.746737 0.000000 18 H 3.546846 1.094993 0.000000 19 H 4.198728 1.093028 1.767301 0.000000 20 C 4.981587 1.520553 2.181730 2.168238 0.000000 21 H 5.000873 2.179828 2.541838 3.087306 1.093828 22 H 5.781086 2.145800 2.511793 2.495205 1.095209 23 H 5.451947 2.163398 3.085545 2.511426 1.092742 24 O 4.298800 3.600704 4.261332 2.942554 4.673183 25 C 3.822755 4.090883 4.414437 3.492712 5.433839 26 H 2.808104 3.504944 3.651931 3.138751 4.954287 27 H 4.556492 4.391848 4.606505 3.615304 5.731343 28 C 5.750130 4.523481 5.252440 3.654583 5.365881 29 H 6.241081 4.913627 5.784380 4.155410 5.525760 30 H 6.170032 5.429869 6.054683 4.552855 6.386380 31 C 6.344138 4.313693 4.973184 3.272535 5.004680 32 H 7.421058 5.330093 5.998211 4.286549 5.880592 33 H 6.273995 3.681804 4.449762 2.694614 4.115981 34 H 6.132321 4.254762 4.689321 3.173367 5.136860 35 C 4.319072 5.445792 5.767010 4.948519 6.763592 36 H 4.428822 6.005883 6.145829 5.543611 7.418411 37 H 3.966413 5.511214 5.889565 5.193031 6.758502 38 H 5.377646 6.138142 6.559982 5.517619 7.365176 39 C 9.568140 7.711850 8.802029 7.559853 7.188219 40 H 10.290050 8.119934 9.207536 7.890963 7.508123 41 H 10.226420 8.643239 9.728647 8.516120 8.165484 42 H 9.297636 7.373818 8.442148 7.366434 6.700180 21 22 23 24 25 21 H 0.000000 22 H 1.765711 0.000000 23 H 1.778358 1.776469 0.000000 24 O 5.467866 5.263619 4.479047 0.000000 25 C 6.151655 5.974912 5.489859 1.458120 0.000000 26 H 5.545042 5.541918 5.184821 2.039510 1.093286 27 H 6.543803 6.087344 5.853695 2.073830 1.095341 28 C 6.295613 5.775424 5.007195 1.462047 2.453976 29 H 6.415013 6.005778 4.964477 2.058254 3.294646 30 H 7.301428 6.784047 6.079471 2.075842 2.503986 31 C 6.051052 5.128176 4.728776 2.460671 3.259894 32 H 6.948130 5.909285 5.517315 3.399541 4.165372 33 H 5.183916 4.193104 3.767197 2.749692 3.771501 34 H 6.171125 5.161365 5.091183 2.737625 3.059679 35 C 7.400307 7.396629 6.741428 2.472843 1.519588 36 H 8.014955 8.006613 7.523044 3.405936 2.145975 37 H 7.277123 7.520989 6.684480 2.749854 2.160600 38 H 8.083251 7.954345 7.222664 2.763261 2.176421 39 C 7.595125 7.729507 6.107572 6.928034 8.350784 40 H 7.980847 7.909874 6.417264 7.418050 8.864612 41 H 8.519597 8.758138 7.096723 7.673581 9.056731 42 H 6.976780 7.265685 5.627844 7.084729 8.500470 26 27 28 29 30 26 H 0.000000 27 H 1.768551 0.000000 28 C 3.307136 2.541370 0.000000 29 H 4.080715 3.575192 1.090040 0.000000 30 H 3.547521 2.438533 1.093384 1.763413 0.000000 31 C 3.916055 2.922133 1.519281 2.166612 2.179653 32 H 4.924943 3.736707 2.147604 2.518301 2.494810 33 H 4.201150 3.600550 2.159720 2.483480 3.080927 34 H 3.617809 2.411344 2.180580 3.086312 2.563786 35 C 2.168919 2.183482 3.216436 3.839351 2.841619 36 H 2.515019 2.499661 4.140008 4.863185 3.672524 37 H 2.492918 3.085053 3.694792 4.078368 3.493441 38 H 3.085746 2.556983 3.000816 3.527788 2.316074 39 C 8.718358 8.909779 6.595520 5.583212 7.315023 40 H 9.276434 9.314309 6.920167 5.926985 7.642640 41 H 9.447788 9.668387 7.355226 6.306313 7.986209 42 H 8.734520 9.103011 6.938430 6.000065 7.756173 31 32 33 34 35 31 C 0.000000 32 H 1.094780 0.000000 33 H 1.093428 1.769363 0.000000 34 H 1.094936 1.769120 1.783056 0.000000 35 C 4.364833 5.088033 5.009494 4.281502 0.000000 36 H 5.117777 5.825848 5.809283 4.834647 1.095244 37 H 4.981742 5.748597 5.475188 5.047199 1.092886 38 H 4.241411 4.758728 5.028129 4.280482 1.093661 39 C 7.017425 7.079847 6.481746 8.064002 8.787833 40 H 7.144058 7.071027 6.576144 8.201442 9.390077 41 H 7.906252 7.946068 7.447269 8.962976 9.345957 42 H 7.304829 7.492659 6.648152 8.297295 9.030937 36 37 38 39 40 36 H 0.000000 37 H 1.777095 0.000000 38 H 1.767774 1.779034 0.000000 39 C 9.879770 8.459915 8.607942 0.000000 40 H 10.480837 9.166510 9.158050 1.099450 0.000000 41 H 10.435469 8.942913 9.120517 1.099762 1.755555 42 H 10.106160 8.650995 8.980597 1.098898 1.755397 41 42 41 H 0.000000 42 H 1.758693 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 0.403007 -0.113870 -0.533924 2 12 0 -3.978755 -0.354200 -0.414629 3 17 0 -1.548842 -1.183940 0.243853 4 17 0 1.053427 0.317118 -2.708536 5 6 0 -3.707794 1.753373 -0.557923 6 1 0 -4.476140 2.238832 -1.174788 7 1 0 -3.756298 2.253367 0.421898 8 1 0 -2.744305 2.051914 -1.000274 9 8 0 1.986971 -1.194974 0.202254 10 6 0 2.944430 -1.846123 -0.690623 11 1 0 3.109027 -2.863783 -0.324851 12 1 0 2.451298 -1.896318 -1.662581 13 6 0 4.237383 -1.054812 -0.788048 14 1 0 4.710473 -0.918003 0.189713 15 1 0 4.944751 -1.591283 -1.428742 16 1 0 4.050286 -0.076845 -1.238694 17 6 0 2.112519 -1.559903 1.604480 18 1 0 3.179486 -1.589849 1.848804 19 1 0 1.667528 -0.728089 2.156547 20 6 0 1.414944 -2.870083 1.934474 21 1 0 1.859422 -3.715432 1.401292 22 1 0 1.512026 -3.068677 3.007143 23 1 0 0.352364 -2.815125 1.685502 24 8 0 0.545115 1.539232 0.653859 25 6 0 1.734761 2.376968 0.558693 26 1 0 2.557815 1.685726 0.358591 27 1 0 1.906525 2.826675 1.542579 28 6 0 -0.530080 2.108743 1.464534 29 1 0 -1.466488 1.757553 1.030951 30 1 0 -0.496120 3.195388 1.348190 31 6 0 -0.405527 1.686673 2.918686 32 1 0 -1.202946 2.156480 3.503449 33 1 0 -0.513677 0.602648 3.012370 34 1 0 0.552041 1.990752 3.353983 35 6 0 1.617007 3.422112 -0.538100 36 1 0 2.529818 4.026988 -0.559577 37 1 0 1.493131 2.942833 -1.512444 38 1 0 0.774123 4.097315 -0.365640 39 6 0 -5.291996 -2.008404 -0.503752 40 1 0 -5.898306 -2.127940 0.405584 41 1 0 -6.007497 -1.923855 -1.334646 42 1 0 -4.767864 -2.963786 -0.645549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3563978 0.2118631 0.1914090 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 968.9898905696 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= 8709 LenP2D= 23412. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.014013 0.008317 0.003885 Ang= -1.92 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.976870704 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8709 LenP2D= 23412. 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 -0.001067854 0.001156773 -0.000838410 2 12 -0.000310048 -0.000714268 0.000175710 3 17 0.001370358 0.000039351 -0.000391163 4 17 0.000329445 0.000015354 0.000227114 5 6 -0.001886911 -0.000316792 -0.000528154 6 1 0.000509381 -0.000110668 -0.000139992 7 1 0.000525484 0.000895245 -0.000156971 8 1 0.000372790 0.000063014 0.000545509 9 8 0.000641088 -0.000627706 0.000476757 10 6 -0.000295770 0.000073233 0.000220990 11 1 0.000107073 0.000033025 -0.000140812 12 1 -0.000027434 -0.000034395 -0.000006752 13 6 -0.000006266 -0.000011380 -0.000134861 14 1 -0.000073557 -0.000024356 0.000010739 15 1 0.000065117 -0.000033630 0.000048826 16 1 0.000088525 0.000141543 0.000006769 17 6 0.000084281 0.000289024 0.000131070 18 1 -0.000164272 0.000035844 -0.000231792 19 1 -0.000017258 0.000214260 0.000013906 20 6 0.000038915 0.000056356 -0.000183886 21 1 0.000058662 -0.000028507 0.000192509 22 1 -0.000082289 0.000048030 -0.000016257 23 1 -0.000011050 -0.000243423 -0.000028423 24 8 -0.000437316 0.000291577 0.000356234 25 6 -0.000133518 -0.000199648 0.000112475 26 1 -0.000294056 -0.000006184 -0.000046095 27 1 0.000040970 -0.000213351 -0.000051309 28 6 0.000867909 0.000052336 -0.000679673 29 1 -0.000113399 -0.000921975 0.000855552 30 1 -0.000195515 0.000126182 0.000054369 31 6 -0.000148458 -0.000082479 0.000328991 32 1 0.000077938 -0.000031436 0.000020214 33 1 -0.000027519 -0.000121071 -0.000243187 34 1 0.000021829 -0.000006610 -0.000027156 35 6 -0.000173790 0.000082131 0.000184475 36 1 -0.000081193 -0.000041831 0.000024330 37 1 0.000141622 0.000045691 -0.000005715 38 1 0.000121941 0.000085750 -0.000120570 39 6 -0.000184692 -0.000360464 0.000352425 40 1 0.000174022 0.000219547 -0.000194840 41 1 0.000127431 0.000026263 -0.000235426 42 1 -0.000032615 0.000139644 0.000062477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886911 RMS 0.000375667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004614348 RMS 0.000544642 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 Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.26D-04 DEPred=-1.51D-04 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.7089D+00 4.2189D-01 Trust test= 8.35D-01 RLast= 1.41D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00138 0.00479 0.00492 0.00507 0.00546 Eigenvalues --- 0.00572 0.00660 0.00847 0.00880 0.01005 Eigenvalues --- 0.01014 0.01154 0.01265 0.01345 0.01546 Eigenvalues --- 0.01851 0.02796 0.03024 0.03974 0.04083 Eigenvalues --- 0.04303 0.04437 0.04466 0.04722 0.05306 Eigenvalues --- 0.05385 0.05428 0.05521 0.05540 0.05560 Eigenvalues --- 0.05567 0.05768 0.05841 0.05842 0.05865 Eigenvalues --- 0.05966 0.06651 0.07814 0.08124 0.08480 Eigenvalues --- 0.09450 0.09471 0.09634 0.09688 0.09734 Eigenvalues --- 0.11155 0.11235 0.11526 0.12190 0.12346 Eigenvalues --- 0.12776 0.12911 0.12994 0.13253 0.13691 Eigenvalues --- 0.13801 0.13874 0.14920 0.15366 0.15615 Eigenvalues --- 0.15967 0.15984 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16014 0.16021 Eigenvalues --- 0.16058 0.16196 0.16266 0.16650 0.19641 Eigenvalues --- 0.21446 0.22006 0.22063 0.22499 0.23352 Eigenvalues --- 0.24430 0.24671 0.25481 0.27607 0.29060 Eigenvalues --- 0.30359 0.30461 0.30736 0.30962 0.31635 Eigenvalues --- 0.32736 0.33663 0.33690 0.33729 0.33810 Eigenvalues --- 0.34185 0.34197 0.34213 0.34236 0.34254 Eigenvalues --- 0.34267 0.34271 0.34299 0.34309 0.34325 Eigenvalues --- 0.34364 0.34366 0.34386 0.34393 0.34416 Eigenvalues --- 0.34438 0.34452 0.34527 0.34576 0.35811 Eigenvalues --- 0.36513 0.36843 0.37804 0.41765 1.41932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-7.89035455D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92319 0.20846 -0.04272 -0.08893 Iteration 1 RMS(Cart)= 0.05346501 RMS(Int)= 0.00097136 Iteration 2 RMS(Cart)= 0.00249958 RMS(Int)= 0.00012988 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00012988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45579 0.00122 -0.00542 0.00060 -0.00482 4.45097 R2 4.36594 0.00019 -0.00006 0.00009 0.00003 4.36597 R3 3.88185 -0.00039 0.00134 -0.00209 -0.00075 3.88110 R4 3.85604 -0.00113 0.00311 -0.00364 -0.00053 3.85551 R5 4.02464 0.00057 -0.00055 0.00281 0.00226 4.02690 R6 3.99485 0.00003 -0.00023 0.00032 0.00009 3.99494 R7 2.07573 0.00031 -0.00029 0.00065 0.00035 2.07608 R8 2.08075 0.00024 -0.00052 0.00155 0.00129 2.08205 R9 2.08137 -0.00032 -0.00014 -0.00016 0.00004 2.08141 R10 4.57455 -0.00034 0.00179 -0.00473 -0.00303 4.57152 R11 4.56882 -0.00003 0.01056 0.01684 0.02722 4.59603 R12 2.76311 -0.00001 -0.00024 0.00042 0.00019 2.76330 R13 2.74835 0.00017 -0.00020 -0.00091 -0.00111 2.74724 R14 2.06708 0.00003 0.00001 0.00001 0.00001 2.06710 R15 2.06179 -0.00002 0.00002 -0.00018 -0.00016 2.06163 R16 2.87051 -0.00005 0.00004 0.00018 0.00022 2.87073 R17 2.06884 0.00003 0.00003 0.00008 0.00010 2.06894 R18 2.06894 0.00001 -0.00003 0.00005 0.00002 2.06895 R19 2.06535 0.00013 -0.00015 0.00006 -0.00009 2.06526 R20 2.06924 0.00017 -0.00015 0.00028 0.00014 2.06937 R21 2.06552 0.00018 0.00001 0.00068 0.00068 2.06621 R22 2.87343 0.00015 -0.00017 0.00031 0.00013 2.87356 R23 2.06704 0.00007 -0.00003 0.00014 0.00011 2.06714 R24 2.06965 0.00005 -0.00002 -0.00006 -0.00008 2.06956 R25 2.06498 -0.00001 -0.00005 -0.00014 -0.00019 2.06479 R26 2.75545 0.00020 -0.00051 -0.00133 -0.00184 2.75361 R27 2.76287 -0.00087 0.00012 -0.00010 0.00002 2.76289 R28 2.06601 0.00021 -0.00005 0.00044 0.00039 2.06640 R29 2.06989 -0.00011 -0.00003 -0.00027 -0.00029 2.06960 R30 2.87160 0.00016 0.00026 0.00054 0.00080 2.87240 R31 2.05988 -0.00018 -0.00019 0.00047 0.00028 2.06016 R32 2.06620 0.00013 -0.00017 0.00007 -0.00009 2.06610 R33 2.87103 -0.00006 0.00031 -0.00043 -0.00012 2.87091 R34 2.06883 0.00002 -0.00007 0.00000 -0.00007 2.06876 R35 2.06628 0.00019 -0.00015 0.00043 0.00028 2.06656 R36 2.06913 -0.00002 -0.00004 -0.00014 -0.00018 2.06895 R37 2.06971 0.00005 -0.00003 -0.00005 -0.00008 2.06963 R38 2.06526 0.00000 -0.00003 -0.00017 -0.00020 2.06505 R39 2.06672 0.00016 -0.00009 0.00014 0.00005 2.06677 R40 2.07766 0.00027 -0.00010 0.00083 0.00073 2.07839 R41 2.07825 -0.00005 -0.00005 -0.00027 -0.00032 2.07793 R42 2.07662 -0.00011 0.00009 -0.00038 -0.00029 2.07633 A1 2.25001 -0.00042 0.00247 0.00465 0.00712 2.25713 A2 1.85589 0.00088 -0.00130 -0.00142 -0.00270 1.85318 A3 1.80626 -0.00081 0.00037 -0.00288 -0.00248 1.80379 A4 1.79099 0.00031 -0.00103 0.00012 -0.00089 1.79010 A5 1.95753 0.00002 -0.00296 -0.00267 -0.00561 1.95191 A6 1.73560 0.00039 0.00266 0.00205 0.00473 1.74033 A7 2.58784 -0.00019 0.00047 -0.00243 -0.00197 2.58587 A8 1.96725 -0.00006 0.00150 -0.00547 -0.00396 1.96328 A9 1.96480 0.00058 -0.00243 0.00116 -0.00142 1.96338 A10 1.98947 -0.00061 0.00079 0.00657 0.00736 1.99683 A11 1.84236 -0.00047 0.00114 -0.00365 -0.00245 1.83991 A12 1.84062 0.00014 -0.00051 -0.00128 -0.00184 1.83878 A13 1.84714 0.00043 -0.00045 0.00223 0.00190 1.84904 A14 1.66013 -0.00051 0.00075 -0.00227 -0.00187 1.65825 A15 1.66284 -0.00051 -0.00382 -0.01266 -0.01668 1.64617 A16 2.11818 0.00035 -0.00074 0.00229 0.00148 2.11966 A17 2.14618 -0.00042 0.00118 -0.00010 0.00102 2.14719 A18 2.00478 0.00010 -0.00049 0.00104 0.00048 2.00526 A19 1.88457 -0.00007 0.00011 -0.00079 -0.00068 1.88389 A20 1.84265 0.00003 0.00032 0.00002 0.00034 1.84299 A21 1.94394 -0.00008 -0.00044 0.00027 -0.00018 1.94376 A22 1.89980 -0.00002 -0.00014 0.00021 0.00007 1.89987 A23 1.95845 0.00013 -0.00021 -0.00026 -0.00047 1.95798 A24 1.93002 0.00001 0.00038 0.00055 0.00093 1.93094 A25 1.95588 0.00009 -0.00082 -0.00090 -0.00173 1.95416 A26 1.90945 -0.00009 0.00035 0.00061 0.00096 1.91041 A27 1.92503 -0.00007 -0.00009 -0.00037 -0.00046 1.92457 A28 1.88040 0.00001 0.00002 0.00006 0.00008 1.88048 A29 1.90753 0.00000 0.00022 0.00026 0.00048 1.90802 A30 1.88364 0.00007 0.00037 0.00040 0.00077 1.88441 A31 1.88190 0.00016 -0.00036 0.00036 0.00001 1.88190 A32 1.83472 -0.00008 0.00093 -0.00096 -0.00003 1.83469 A33 1.96692 0.00000 -0.00042 0.00094 0.00052 1.96744 A34 1.88054 -0.00006 0.00016 -0.00118 -0.00101 1.87953 A35 1.95523 -0.00021 0.00039 -0.00083 -0.00045 1.95478 A36 1.93836 0.00019 -0.00064 0.00154 0.00090 1.93926 A37 1.95380 -0.00019 0.00036 -0.00132 -0.00096 1.95284 A38 1.90512 -0.00011 0.00024 -0.00004 0.00020 1.90532 A39 1.93191 0.00035 -0.00084 0.00144 0.00060 1.93251 A40 1.87681 0.00013 -0.00013 0.00039 0.00026 1.87707 A41 1.89963 -0.00015 0.00044 -0.00054 -0.00010 1.89954 A42 1.89491 -0.00003 -0.00006 0.00007 0.00001 1.89492 A43 2.07633 0.00183 0.00115 0.00453 0.00568 2.08201 A44 2.19829 -0.00461 0.00118 -0.00666 -0.00548 2.19280 A45 1.99587 0.00277 -0.00255 0.00324 0.00069 1.99656 A46 1.83683 0.00002 0.00058 -0.00038 0.00019 1.83702 A47 1.88094 -0.00014 0.00039 0.00065 0.00104 1.88198 A48 1.95955 0.00011 -0.00006 0.00083 0.00077 1.96032 A49 1.88172 -0.00008 0.00050 -0.00110 -0.00060 1.88112 A50 1.94023 0.00005 -0.00076 -0.00066 -0.00142 1.93881 A51 1.95854 0.00002 -0.00052 0.00056 0.00004 1.95858 A52 1.86053 -0.00208 -0.00040 -0.00597 -0.00637 1.85416 A53 1.88104 0.00043 -0.00029 0.00198 0.00168 1.88272 A54 1.94143 0.00082 0.00057 0.00008 0.00063 1.94206 A55 1.88026 0.00088 -0.00059 0.00270 0.00212 1.88238 A56 1.94082 0.00039 0.00002 -0.00103 -0.00102 1.93980 A57 1.95562 -0.00051 0.00061 0.00202 0.00262 1.95824 A58 0.74328 0.00014 -0.00128 -0.00011 -0.00127 0.74202 A59 2.58051 0.00068 -0.00206 -0.01282 -0.01425 2.56627 A60 2.41733 -0.00002 0.00536 0.01935 0.02608 2.44340 A61 1.90955 -0.00014 0.00028 -0.00045 -0.00017 1.90938 A62 1.92764 0.00028 -0.00071 0.00052 -0.00019 1.92745 A63 1.95525 0.00001 0.00037 0.00067 0.00104 1.95629 A64 1.88350 -0.00009 0.00039 -0.00004 0.00035 1.88385 A65 1.88124 0.00004 -0.00021 -0.00038 -0.00059 1.88065 A66 1.90473 -0.00011 -0.00010 -0.00037 -0.00047 1.90426 A67 1.90648 -0.00002 0.00001 0.00049 0.00050 1.90698 A68 1.92905 0.00010 0.00016 -0.00176 -0.00160 1.92746 A69 1.95037 -0.00016 0.00056 0.00077 0.00133 1.95170 A70 1.89566 0.00001 0.00003 0.00098 0.00101 1.89668 A71 1.88016 0.00009 -0.00045 0.00005 -0.00040 1.87977 A72 1.90073 -0.00001 -0.00034 -0.00047 -0.00082 1.89991 A73 1.97446 -0.00026 -0.00160 -0.00649 -0.00808 1.96638 A74 1.95611 0.00025 0.00080 0.00473 0.00552 1.96163 A75 1.97083 -0.00007 0.00105 0.00167 0.00270 1.97354 A76 1.84882 -0.00018 0.00063 -0.00173 -0.00109 1.84773 A77 1.84962 0.00019 -0.00063 0.00063 0.00000 1.84962 A78 1.85423 0.00008 -0.00026 0.00121 0.00092 1.85515 D1 2.07379 0.00033 0.00242 0.00815 0.01059 2.08439 D2 -0.87919 0.00015 0.00290 -0.01337 -0.01047 -0.88966 D3 -0.32473 0.00007 0.00092 0.00328 0.00421 -0.32052 D4 3.00547 -0.00011 0.00140 -0.01824 -0.01685 2.98862 D5 -2.33894 -0.00017 0.00348 0.00542 0.00890 -2.33004 D6 0.99126 -0.00035 0.00396 -0.01611 -0.01216 0.97910 D7 3.02164 0.00087 -0.00382 -0.01791 -0.02173 2.99990 D8 -0.30066 0.00106 -0.00558 -0.00964 -0.01522 -0.31587 D9 -0.77138 -0.00051 -0.00264 -0.01660 -0.01924 -0.79061 D10 2.18952 -0.00032 -0.00440 -0.00833 -0.01272 2.17680 D11 1.11125 0.00004 -0.00340 -0.01629 -0.01969 1.09156 D12 -2.21104 0.00022 -0.00515 -0.00802 -0.01318 -2.22421 D13 -0.43057 -0.00017 -0.01757 -0.03604 -0.05362 -0.48419 D14 1.65112 -0.00040 -0.01675 -0.04382 -0.06059 1.59053 D15 -2.52793 0.00015 -0.01859 -0.03508 -0.05363 -2.58157 D16 -1.36107 0.00003 -0.00283 -0.01214 -0.01497 -1.37603 D17 0.72790 -0.00021 -0.00256 -0.01558 -0.01816 0.70974 D18 2.82132 0.00002 -0.00161 -0.00941 -0.01100 2.81032 D19 1.42511 -0.00068 -0.00697 -0.00557 -0.01261 1.41249 D20 -2.70509 -0.00071 -0.00581 -0.01413 -0.02003 -2.72512 D21 -0.75897 -0.00058 -0.00609 -0.01616 -0.02233 -0.78129 D22 -1.40835 -0.00014 0.00695 0.00343 0.01026 -1.39809 D23 2.70774 0.00022 0.00493 0.00711 0.01193 2.71967 D24 0.76039 0.00052 0.00405 0.01079 0.01466 0.77505 D25 0.46196 0.00009 0.00289 0.00635 0.00903 0.47099 D26 2.38911 -0.00015 0.01413 0.05150 0.06563 2.45474 D27 -0.46193 -0.00023 -0.00256 -0.00628 -0.00871 -0.47064 D28 -2.75150 -0.00138 0.00369 0.02284 0.02641 -2.72509 D29 -2.33988 -0.00001 -0.00535 -0.01859 -0.02393 -2.36380 D30 -0.31004 -0.00005 -0.00529 -0.01871 -0.02399 -0.33403 D31 1.78556 -0.00007 -0.00487 -0.01790 -0.02276 1.76280 D32 0.62746 0.00009 -0.00559 0.00117 -0.00443 0.62303 D33 2.65729 0.00005 -0.00553 0.00104 -0.00449 2.65280 D34 -1.53029 0.00004 -0.00511 0.00186 -0.00326 -1.53355 D35 -2.58735 0.00013 -0.00064 0.01436 0.01373 -2.57362 D36 -0.58469 0.00010 -0.00017 0.01272 0.01256 -0.57213 D37 1.52886 0.00028 -0.00059 0.01453 0.01394 1.54280 D38 0.73163 -0.00006 -0.00014 -0.00602 -0.00617 0.72547 D39 2.73428 -0.00010 0.00033 -0.00766 -0.00733 2.72695 D40 -1.43535 0.00008 -0.00010 -0.00585 -0.00595 -1.44130 D41 1.01545 0.00002 -0.00233 0.00195 -0.00038 1.01507 D42 3.09985 0.00003 -0.00260 0.00186 -0.00074 3.09911 D43 -1.11397 0.00002 -0.00198 0.00249 0.00051 -1.11346 D44 -1.09971 0.00009 -0.00201 0.00295 0.00094 -1.09876 D45 0.98469 0.00010 -0.00228 0.00286 0.00059 0.98528 D46 3.05406 0.00008 -0.00166 0.00350 0.00184 3.05589 D47 3.05866 0.00001 -0.00196 0.00248 0.00051 3.05917 D48 -1.14013 0.00003 -0.00223 0.00239 0.00016 -1.13998 D49 0.92923 0.00001 -0.00162 0.00302 0.00141 0.93064 D50 1.10391 -0.00002 0.00027 -0.00502 -0.00475 1.09916 D51 -3.10351 -0.00006 0.00049 -0.00538 -0.00489 -3.10840 D52 -1.01882 0.00005 0.00006 -0.00444 -0.00438 -1.02321 D53 -1.02210 -0.00008 0.00076 -0.00558 -0.00481 -1.02691 D54 1.05366 -0.00011 0.00098 -0.00593 -0.00495 1.04871 D55 3.13835 -0.00001 0.00055 -0.00499 -0.00444 3.13391 D56 -3.12591 0.00000 0.00073 -0.00458 -0.00384 -3.12975 D57 -1.05014 -0.00003 0.00095 -0.00493 -0.00398 -1.05412 D58 1.03454 0.00008 0.00052 -0.00399 -0.00347 1.03107 D59 -0.60637 -0.00028 0.00097 0.00886 0.00983 -0.59654 D60 -2.61095 -0.00014 -0.00005 0.01000 0.00996 -2.60099 D61 1.50665 -0.00014 0.00037 0.00828 0.00866 1.51531 D62 2.69560 0.00030 0.00219 0.00255 0.00473 2.70033 D63 0.69102 0.00044 0.00117 0.00369 0.00485 0.69587 D64 -1.47456 0.00044 0.00159 0.00197 0.00355 -1.47101 D65 -0.38107 0.00059 0.00524 0.00835 0.01359 -0.36748 D66 -2.39559 0.00039 0.00625 0.00723 0.01350 -2.38209 D67 1.73741 0.00021 0.00533 0.00333 0.00868 1.74609 D68 2.58706 0.00072 0.00388 0.01646 0.02032 2.60738 D69 0.57253 0.00053 0.00490 0.01535 0.02023 0.59277 D70 -1.57765 0.00035 0.00398 0.01144 0.01541 -1.56224 D71 3.13250 -0.00005 -0.00152 0.00495 0.00344 3.13594 D72 -1.06596 0.00001 -0.00137 0.00539 0.00402 -1.06194 D73 1.05381 -0.00004 -0.00131 0.00409 0.00278 1.05658 D74 -1.09821 0.00009 -0.00134 0.00457 0.00324 -1.09498 D75 0.98650 0.00014 -0.00119 0.00501 0.00382 0.99033 D76 3.10628 0.00009 -0.00114 0.00371 0.00257 3.10885 D77 1.01070 0.00004 -0.00160 0.00309 0.00149 1.01219 D78 3.09542 0.00010 -0.00146 0.00353 0.00207 3.09749 D79 -1.06799 0.00005 -0.00140 0.00223 0.00083 -1.06716 D80 -2.45385 -0.00044 -0.01641 -0.03820 -0.05426 -2.50811 D81 -1.17685 0.00029 -0.01161 -0.02184 -0.03379 -1.21063 D82 -0.43881 -0.00054 -0.01723 -0.03757 -0.05445 -0.49326 D83 0.83820 0.00019 -0.01243 -0.02121 -0.03399 0.80421 D84 1.71047 -0.00034 -0.01685 -0.03389 -0.05041 1.66007 D85 2.98748 0.00040 -0.01206 -0.01753 -0.02994 2.95754 D86 3.10761 0.00088 -0.00091 0.00641 0.00550 3.11311 D87 -1.10475 0.00085 -0.00070 0.00640 0.00571 -1.09904 D88 1.02250 0.00091 -0.00107 0.00675 0.00569 1.02819 D89 -1.10470 -0.00095 -0.00103 -0.00172 -0.00275 -1.10745 D90 0.96613 -0.00098 -0.00081 -0.00173 -0.00254 0.96359 D91 3.09338 -0.00092 -0.00118 -0.00137 -0.00256 3.09082 D92 1.00075 0.00010 -0.00135 0.00242 0.00107 1.00182 D93 3.07157 0.00007 -0.00113 0.00241 0.00128 3.07285 D94 -1.08436 0.00014 -0.00150 0.00276 0.00126 -1.08310 Item Value Threshold Converged? Maximum Force 0.004614 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.324261 0.001800 NO RMS Displacement 0.054314 0.001200 NO Predicted change in Energy=-1.003655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.438914 -0.292395 0.851234 2 12 0 3.841813 -0.491844 -0.127759 3 17 0 1.320046 -1.117755 -0.480130 4 17 0 -0.721579 -0.410551 3.141201 5 6 0 3.711298 1.497781 0.624090 6 1 0 4.609245 1.795701 1.182563 7 1 0 3.603806 2.245324 -0.178111 8 1 0 2.869094 1.669808 1.312753 9 8 0 -2.154135 -1.172682 0.143301 10 6 0 -2.981897 -2.025130 0.995585 11 1 0 -3.255929 -2.913404 0.419040 12 1 0 -2.337748 -2.326636 1.822857 13 6 0 -4.199806 -1.277240 1.510469 14 1 0 -4.819337 -0.892222 0.694009 15 1 0 -4.818418 -1.954972 2.107696 16 1 0 -3.891587 -0.448207 2.152428 17 6 0 -2.524786 -1.168534 -1.262425 18 1 0 -3.617843 -1.137124 -1.320796 19 1 0 -2.143780 -0.221863 -1.655045 20 6 0 -1.947276 -2.350123 -2.025723 21 1 0 -2.329534 -3.303999 -1.650779 22 1 0 -2.232947 -2.271399 -3.080039 23 1 0 -0.856618 -2.356936 -1.960282 24 8 0 -0.710623 1.604163 0.149905 25 6 0 -1.850582 2.381198 0.618939 26 1 0 -2.653283 1.653588 0.767196 27 1 0 -2.153983 3.053566 -0.190567 28 6 0 0.252148 2.364377 -0.645555 29 1 0 1.225417 1.907983 -0.463982 30 1 0 0.281489 3.384087 -0.252225 31 6 0 -0.102847 2.328765 -2.122288 32 1 0 0.619115 2.929802 -2.684416 33 1 0 -0.055933 1.304175 -2.501658 34 1 0 -1.099969 2.737311 -2.315964 35 6 0 -1.547704 3.131127 1.905913 36 1 0 -2.432748 3.700549 2.209109 37 1 0 -1.291934 2.430519 2.704598 38 1 0 -0.723842 3.839256 1.779604 39 6 0 5.062932 -2.080947 -0.800630 40 1 0 5.407303 -1.941794 -1.835852 41 1 0 5.972819 -2.195904 -0.194004 42 1 0 4.553472 -3.054214 -0.779649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.395774 0.000000 3 Cl 2.355353 2.622067 0.000000 4 Cl 2.310370 5.614022 4.216919 0.000000 5 C 4.525548 2.130944 3.711929 5.443159 0.000000 6 H 5.473010 2.745680 4.698042 6.092742 1.098616 7 H 4.882946 2.747958 4.076405 6.064690 1.101772 8 H 3.873778 2.773806 3.658481 4.534760 1.101435 9 O 2.053791 6.040563 3.530102 3.408880 6.462650 10 C 3.080579 7.083493 4.637648 3.509924 7.572831 11 H 3.871957 7.519366 4.997240 4.483008 8.248809 12 H 2.947500 6.734859 4.488273 2.832210 7.256319 13 C 3.943199 8.244287 5.869982 3.938083 8.430420 14 H 4.424095 8.709255 6.254718 4.797122 8.859387 15 H 4.850042 9.062979 6.714054 4.498606 9.320871 16 H 3.693011 8.062668 5.877055 3.320849 7.995407 17 C 3.096132 6.502227 3.923939 4.818507 7.039667 18 H 3.941684 7.581964 5.008977 5.368954 8.027553 19 H 3.031993 6.183269 3.765786 5.006219 6.514106 20 C 3.845294 6.369381 3.818768 5.653439 7.338075 21 H 4.347904 6.950778 4.412428 5.824142 8.045109 22 H 4.752885 6.984660 4.551283 6.667144 7.953699 23 H 3.513036 5.376984 2.909344 5.461847 6.511810 24 O 2.040250 5.019463 3.453896 3.606528 4.448545 25 C 3.032304 6.419913 4.848041 3.928143 5.631603 26 H 2.949126 6.898557 5.002350 3.691619 6.368096 27 H 3.901573 6.965877 5.436235 5.015234 6.122553 28 C 3.126721 4.616471 3.645959 4.794569 3.785328 29 H 3.056380 3.566195 3.027261 4.707838 2.744408 30 H 3.905525 5.264432 4.625702 5.188522 4.011193 31 C 3.978098 5.243503 4.074287 5.965819 4.772927 32 H 4.899266 5.350695 4.661856 6.847864 4.749578 33 H 3.733309 4.904437 3.441750 5.935084 4.898961 34 H 4.432524 6.295784 4.907984 6.311329 5.773097 35 C 3.749970 6.805045 5.654219 3.840821 5.654025 36 H 4.665062 7.899824 6.673194 4.549509 6.716679 37 H 3.402479 6.551168 5.436467 2.930462 5.498258 38 H 4.244243 6.575840 5.818577 4.462602 5.146668 39 C 6.016467 2.114033 3.878099 7.196445 4.082161 40 H 6.642228 2.733258 4.384369 8.042323 4.556141 41 H 6.769504 2.729358 4.784618 7.689346 4.407615 42 H 5.933914 2.738094 3.780823 7.084362 4.837396 6 7 8 9 10 6 H 0.000000 7 H 1.750572 0.000000 8 H 1.749550 1.758891 0.000000 9 O 7.458866 6.703728 5.888990 0.000000 10 C 8.500538 7.936361 6.927283 1.462274 0.000000 11 H 9.198891 8.603780 7.701977 2.078483 1.093860 12 H 8.103354 7.759430 6.583538 2.046028 1.090968 13 C 9.335410 8.726748 7.661170 2.462692 1.519127 14 H 9.816404 9.030733 8.127657 2.735916 2.179591 15 H 10.188437 9.685105 8.536322 3.401357 2.148144 16 H 8.845332 8.298640 7.134272 2.753215 2.156967 17 C 8.103027 7.098577 6.616771 1.453776 2.457909 18 H 9.085882 8.055985 7.542864 2.070576 2.560978 19 H 7.597759 6.426748 6.124961 2.034259 3.313616 20 C 8.394577 7.439511 7.106525 2.476656 3.210042 21 H 9.065397 8.256407 7.781196 2.791415 3.010703 22 H 9.029212 7.930299 7.801317 3.406363 4.151179 23 H 7.549670 6.652241 6.388141 2.740632 3.655688 24 O 5.422552 4.374126 3.764426 3.129639 4.364129 25 C 6.510748 5.513991 4.823151 3.598394 4.564806 26 H 7.275785 6.355700 5.549283 2.937039 3.700421 27 H 7.014910 5.814254 5.422735 4.239416 5.280677 28 C 4.759171 3.386192 3.341528 4.350089 5.693870 29 H 3.764839 2.419144 2.432117 4.613097 5.941481 30 H 4.828153 3.512843 3.476149 5.181974 6.439437 31 C 5.780140 4.186414 4.589790 4.647668 6.080005 32 H 5.671054 3.957077 4.756822 5.702392 7.145701 33 H 5.964811 4.436026 4.820706 4.187252 5.645905 34 H 6.761764 5.190180 5.482757 4.737858 6.098267 35 C 6.341501 5.627243 4.689925 4.690132 5.428867 36 H 7.366947 6.652555 5.747772 5.300337 5.878571 37 H 6.127275 5.684415 4.453096 4.504075 5.062559 38 H 5.742334 5.010171 4.222990 5.462852 6.332813 39 C 4.378046 4.607949 4.831923 7.334985 8.243104 40 H 4.869968 4.851047 5.422166 7.853911 8.854527 41 H 4.437024 5.033585 5.181425 8.198058 9.035000 42 H 5.232118 5.417455 5.434304 7.027374 7.809753 11 12 13 14 15 11 H 0.000000 12 H 1.777092 0.000000 13 C 2.181548 2.160111 0.000000 14 H 2.570025 3.080605 1.094836 0.000000 15 H 2.492293 2.524479 1.094843 1.768601 0.000000 16 H 3.079917 2.459986 1.092889 1.784617 1.769564 17 C 2.531099 3.300780 3.241365 3.028027 4.151740 18 H 2.512605 3.596684 2.893851 2.358602 3.723549 19 H 3.575345 4.069827 3.919380 3.622987 4.931082 20 C 2.829615 3.868409 4.327773 4.215585 5.048243 21 H 2.301070 3.608525 4.195135 4.184952 4.705375 22 H 3.701650 4.904326 5.092116 4.778596 5.804944 23 H 3.424547 4.062856 4.938498 4.989368 5.692616 24 O 5.192246 4.571376 4.725253 4.838338 5.777055 25 C 5.481584 4.883692 4.438226 4.419776 5.461393 26 H 4.619720 4.129911 3.396166 3.343396 4.416611 27 H 6.098413 5.747541 5.082795 4.843123 6.121004 28 C 6.426113 5.899679 6.142451 6.174125 7.207482 29 H 6.641382 5.988136 6.593720 6.761741 7.619966 30 H 7.254124 6.616549 6.702020 6.723140 7.751376 31 C 6.624244 6.498593 6.556316 6.368011 7.647207 32 H 7.667493 7.529189 7.649723 7.456433 8.740259 33 H 6.046356 6.090230 6.319221 6.142187 7.385760 34 H 6.637695 6.656238 6.353519 6.005593 7.444001 35 C 6.454857 5.515274 5.159819 5.325377 6.050346 36 H 6.901184 6.040296 5.328131 5.393040 6.138943 37 H 6.135028 4.949921 4.860982 5.246489 5.659056 38 H 7.339006 6.373758 6.191389 6.351259 7.102554 39 C 8.448906 7.855769 9.580472 10.065101 10.301228 40 H 9.004451 8.574384 10.194902 10.587066 10.959795 41 H 9.276875 8.552797 10.355263 10.906823 11.036606 42 H 7.902115 7.402115 9.220746 9.731157 9.867999 16 17 18 19 20 16 H 0.000000 17 C 3.748097 0.000000 18 H 3.551454 1.095065 0.000000 19 H 4.195581 1.093390 1.766999 0.000000 20 C 4.985436 1.520624 2.181532 2.169219 0.000000 21 H 5.005990 2.179255 2.542435 3.087731 1.093884 22 H 5.783928 2.145973 2.509871 2.497830 1.095165 23 H 5.456066 2.163813 3.085652 2.511672 1.092641 24 O 4.282622 3.601903 4.257880 2.940434 4.679641 25 C 3.810881 4.073656 4.389120 3.468846 5.421161 26 H 2.805317 3.478540 3.616374 3.105504 4.932398 27 H 4.557555 4.371785 4.580632 3.587929 5.710551 28 C 5.736712 4.535785 5.262441 3.667175 5.382271 29 H 6.211357 4.915942 5.784805 4.160092 5.535023 30 H 6.154949 5.442613 6.065310 4.566477 6.402645 31 C 6.351324 4.340075 5.000997 3.299913 5.030233 32 H 7.426468 5.357474 6.029192 4.315807 5.907440 33 H 6.280413 3.707455 4.476782 2.721149 4.142172 34 H 6.156881 4.289018 4.726658 3.206722 5.165671 35 C 4.285579 5.429562 5.737168 4.927298 6.757332 36 H 4.398136 5.980634 6.104732 5.513665 7.401359 37 H 3.917927 5.496396 5.860181 5.173708 6.757215 38 H 5.343776 6.129869 6.538508 5.505064 7.367885 39 C 9.569210 7.656318 8.747413 7.491523 7.121539 40 H 10.227733 7.990293 9.075573 7.746594 7.368352 41 H 10.289154 8.625909 9.714498 8.480016 8.130614 42 H 9.311679 7.341021 8.410616 7.324051 6.656438 21 22 23 24 25 21 H 0.000000 22 H 1.765892 0.000000 23 H 1.778258 1.776360 0.000000 24 O 5.472968 5.269723 4.490490 0.000000 25 C 6.140234 5.956114 5.485459 1.457149 0.000000 26 H 5.525313 5.512115 5.172180 2.038975 1.093492 27 H 6.525463 6.058922 5.838543 2.073639 1.095186 28 C 6.309202 5.795931 5.024804 1.462056 2.453711 29 H 6.419573 6.022563 4.976275 2.053634 3.295211 30 H 7.314635 6.804663 6.096891 2.077047 2.512059 31 C 6.075235 5.159081 4.748706 2.461159 3.251408 32 H 6.973034 5.945020 5.536403 3.399838 4.160833 33 H 5.208505 4.225948 3.786544 2.747616 3.757509 34 H 6.200946 5.191784 5.112444 2.741555 3.050229 35 C 7.394063 7.383533 6.748622 2.473033 1.520010 36 H 7.998317 7.979922 7.520713 3.406005 2.146682 37 H 7.275343 7.513691 6.698531 2.747225 2.159743 38 H 8.085287 7.951958 7.238589 2.766178 2.177755 39 C 7.541032 7.646033 6.038380 6.915019 8.350005 40 H 7.858021 7.747906 6.278895 7.344798 8.797224 41 H 8.501714 8.698821 7.055982 7.695920 9.100348 42 H 6.942408 7.208333 5.581143 7.090503 8.515377 26 27 28 29 30 26 H 0.000000 27 H 1.768205 0.000000 28 C 3.307962 2.543906 0.000000 29 H 4.077356 3.578751 1.090191 0.000000 30 H 3.556225 2.458571 1.093334 1.764858 0.000000 31 C 3.912762 2.909303 1.519220 2.165946 2.181411 32 H 4.924524 3.731578 2.147400 2.518341 2.497182 33 H 4.189716 3.578173 2.159643 2.481645 3.082180 34 H 3.618441 2.393382 2.181185 3.086267 2.566275 35 C 2.168433 2.183762 3.215177 3.847426 2.840334 36 H 2.513523 2.500948 4.140426 4.872461 3.677689 37 H 2.492071 3.084363 3.689456 4.080441 3.482492 38 H 3.086237 2.558161 3.001537 3.544447 2.312185 39 C 8.714631 8.878021 6.551992 5.545396 7.282138 40 H 9.201939 9.210517 6.821696 5.847306 7.559553 41 H 9.494848 9.674806 7.329812 6.281131 7.970629 42 H 8.746053 9.090762 6.919574 5.983226 7.744658 31 32 33 34 35 31 C 0.000000 32 H 1.094743 0.000000 33 H 1.093575 1.769676 0.000000 34 H 1.094840 1.768632 1.782799 0.000000 35 C 4.354056 5.080036 4.998982 4.263778 0.000000 36 H 5.106000 5.818463 5.795100 4.814605 1.095203 37 H 4.972234 5.739587 5.468221 5.033589 1.092780 38 H 4.229892 4.749539 5.020154 4.257868 1.093686 39 C 6.919365 6.957281 6.368307 7.968262 8.842602 40 H 6.977211 6.883259 6.389567 8.029267 9.386558 41 H 7.816945 7.819026 7.343138 8.880522 9.452259 42 H 7.242959 7.410516 6.573240 8.237926 9.093682 36 37 38 39 40 36 H 0.000000 37 H 1.777622 0.000000 38 H 1.767505 1.778449 0.000000 39 C 9.933249 8.545424 8.671399 0.000000 40 H 10.472065 9.198509 9.169678 1.099836 0.000000 41 H 10.544983 9.087482 9.228411 1.099593 1.755005 42 H 10.166945 8.740197 9.050953 1.098744 1.755583 41 42 41 H 0.000000 42 H 1.759041 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 0.414179 -0.103664 -0.547168 2 12 0 -3.974208 -0.339958 -0.452030 3 17 0 -1.563641 -1.159872 0.174180 4 17 0 1.123549 0.365899 -2.695216 5 6 0 -3.705706 1.767954 -0.611826 6 1 0 -4.482484 2.245228 -1.224837 7 1 0 -3.751895 2.274065 0.365732 8 1 0 -2.748901 2.071880 -1.064940 9 8 0 1.965814 -1.221756 0.201404 10 6 0 2.940003 -1.862127 -0.681276 11 1 0 3.101063 -2.882466 -0.321417 12 1 0 2.463569 -1.905169 -1.661770 13 6 0 4.232610 -1.066903 -0.748599 14 1 0 4.686847 -0.939311 0.239355 15 1 0 4.953195 -1.595044 -1.381454 16 1 0 4.050349 -0.084924 -1.192339 17 6 0 2.064818 -1.602805 1.600855 18 1 0 3.127250 -1.641734 1.863321 19 1 0 1.615960 -0.773732 2.154629 20 6 0 1.354605 -2.912599 1.904723 21 1 0 1.801365 -3.753291 1.365999 22 1 0 1.436345 -3.125872 2.975806 23 1 0 0.295843 -2.848230 1.642530 24 8 0 0.547466 1.528423 0.669856 25 6 0 1.754856 2.343635 0.639498 26 1 0 2.571628 1.641181 0.451969 27 1 0 1.899739 2.765689 1.639654 28 6 0 -0.548534 2.101365 1.449682 29 1 0 -1.469802 1.756792 0.979520 30 1 0 -0.503922 3.188538 1.342705 31 6 0 -0.478264 1.664230 2.902956 32 1 0 -1.293675 2.132691 3.463412 33 1 0 -0.595129 0.579761 2.981546 34 1 0 0.464181 1.958338 3.376212 35 6 0 1.699491 3.417366 -0.434963 36 1 0 2.625421 4.001740 -0.409811 37 1 0 1.599365 2.962910 -1.423706 38 1 0 0.866089 4.107810 -0.277236 39 6 0 -5.299156 -1.987258 -0.459075 40 1 0 -5.832604 -2.106176 0.495352 41 1 0 -6.078291 -1.894888 -1.229478 42 1 0 -4.794187 -2.945275 -0.644680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578171 0.2119364 0.1908552 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 969.1324745632 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= 8710 LenP2D= 23400. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.005821 0.005691 0.003304 Ang= -1.01 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.976981082 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8710 LenP2D= 23400. 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 -0.001471423 0.001406300 -0.000495246 2 12 0.000307402 -0.000093498 0.000036248 3 17 0.000480544 -0.000648358 -0.000694232 4 17 0.000357320 -0.000063251 0.000235713 5 6 -0.001339317 -0.000171806 -0.000422177 6 1 0.000522414 -0.000034289 -0.000131836 7 1 0.000394481 0.000605640 0.000120588 8 1 0.000279737 -0.000015430 0.000282753 9 8 0.000663037 -0.000540874 0.000739324 10 6 -0.000334843 0.000047270 0.000144234 11 1 0.000157159 -0.000001065 -0.000131073 12 1 -0.000042645 -0.000026122 0.000046555 13 6 0.000068070 0.000024020 -0.000290624 14 1 -0.000121679 -0.000008290 0.000058762 15 1 0.000116792 -0.000038520 0.000047879 16 1 0.000079506 0.000116295 0.000047082 17 6 -0.000009101 0.000585988 -0.000172644 18 1 -0.000167585 -0.000020560 -0.000242637 19 1 0.000048056 -0.000030037 -0.000035308 20 6 -0.000000455 0.000085304 -0.000045418 21 1 0.000076244 -0.000033131 0.000163855 22 1 -0.000085112 0.000058779 -0.000029436 23 1 0.000042966 -0.000244612 0.000018871 24 8 -0.000678026 0.000324212 0.000039255 25 6 -0.000479819 -0.000075731 0.000464560 26 1 -0.000203395 0.000087463 -0.000006044 27 1 0.000086974 -0.000100011 -0.000085913 28 6 0.001216564 -0.000794253 -0.000531405 29 1 0.000096639 -0.000315787 0.000598364 30 1 -0.000283188 0.000098723 0.000012743 31 6 -0.000156824 -0.000045829 0.000290221 32 1 0.000099195 -0.000033697 0.000017536 33 1 0.000004211 -0.000022959 -0.000186643 34 1 -0.000017633 0.000020646 -0.000041734 35 6 -0.000106287 -0.000131739 0.000039594 36 1 -0.000105973 -0.000093821 0.000026192 37 1 0.000141846 0.000008635 0.000163673 38 1 0.000115839 0.000123769 -0.000173697 39 6 0.000124526 -0.000123131 0.000354216 40 1 0.000069677 0.000102177 -0.000137216 41 1 0.000119307 -0.000046557 -0.000160133 42 1 -0.000065202 0.000058133 0.000065199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471423 RMS 0.000351808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026631 RMS 0.000287985 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 15 16 17 DE= -1.10D-04 DEPred=-1.00D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.7089D+00 5.8464D-01 Trust test= 1.10D+00 RLast= 1.95D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00139 0.00448 0.00498 0.00503 0.00547 Eigenvalues --- 0.00593 0.00659 0.00847 0.00882 0.00988 Eigenvalues --- 0.01013 0.01129 0.01273 0.01368 0.01559 Eigenvalues --- 0.01754 0.02795 0.03049 0.03979 0.04199 Eigenvalues --- 0.04295 0.04440 0.04466 0.04729 0.05298 Eigenvalues --- 0.05384 0.05416 0.05528 0.05548 0.05556 Eigenvalues --- 0.05566 0.05749 0.05837 0.05838 0.05865 Eigenvalues --- 0.05921 0.06781 0.07769 0.07858 0.08440 Eigenvalues --- 0.09381 0.09459 0.09652 0.09679 0.09757 Eigenvalues --- 0.11119 0.11217 0.11492 0.11653 0.12422 Eigenvalues --- 0.12770 0.12964 0.12984 0.13219 0.13576 Eigenvalues --- 0.13828 0.13855 0.14930 0.15403 0.15607 Eigenvalues --- 0.15929 0.15979 0.15985 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16030 Eigenvalues --- 0.16064 0.16205 0.16312 0.16497 0.19845 Eigenvalues --- 0.20895 0.22055 0.22168 0.23000 0.23281 Eigenvalues --- 0.24302 0.24740 0.25878 0.27590 0.28748 Eigenvalues --- 0.30356 0.30475 0.30728 0.30950 0.31546 Eigenvalues --- 0.32482 0.33663 0.33668 0.33717 0.33783 Eigenvalues --- 0.34185 0.34196 0.34222 0.34242 0.34254 Eigenvalues --- 0.34268 0.34272 0.34299 0.34311 0.34325 Eigenvalues --- 0.34365 0.34378 0.34386 0.34399 0.34430 Eigenvalues --- 0.34433 0.34458 0.34532 0.34578 0.35556 Eigenvalues --- 0.36513 0.36951 0.37988 0.39732 1.56236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.11762800D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41911 -0.13183 -0.33268 -0.07859 0.12399 Iteration 1 RMS(Cart)= 0.06370823 RMS(Int)= 0.00109076 Iteration 2 RMS(Cart)= 0.00213977 RMS(Int)= 0.00006924 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00006923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45097 0.00098 0.00123 0.00024 0.00147 4.45244 R2 4.36597 0.00019 0.00084 -0.00003 0.00082 4.36678 R3 3.88110 -0.00049 -0.00097 -0.00503 -0.00600 3.87510 R4 3.85551 -0.00088 -0.00239 -0.00436 -0.00675 3.84876 R5 4.02690 0.00007 0.00157 0.00072 0.00229 4.02919 R6 3.99494 0.00011 0.00064 -0.00019 0.00045 3.99539 R7 2.07608 0.00035 0.00059 0.00070 0.00129 2.07738 R8 2.08205 0.00027 0.00149 0.00023 0.00184 2.08388 R9 2.08141 0.00019 0.00024 -0.00103 -0.00060 2.08081 R10 4.57152 0.00008 -0.00460 -0.00240 -0.00706 4.56446 R11 4.59603 0.00021 0.00895 0.01834 0.02721 4.62325 R12 2.76330 -0.00008 0.00044 -0.00032 0.00013 2.76343 R13 2.74724 0.00038 -0.00022 -0.00060 -0.00083 2.74641 R14 2.06710 0.00003 -0.00006 0.00022 0.00016 2.06726 R15 2.06163 0.00001 -0.00011 0.00001 -0.00010 2.06153 R16 2.87073 -0.00012 0.00009 -0.00008 0.00001 2.87075 R17 2.06894 0.00003 0.00007 0.00010 0.00017 2.06911 R18 2.06895 -0.00002 0.00005 -0.00010 -0.00006 2.06890 R19 2.06526 0.00013 0.00010 0.00010 0.00019 2.06546 R20 2.06937 0.00018 0.00036 0.00016 0.00052 2.06989 R21 2.06621 0.00001 0.00034 0.00055 0.00089 2.06710 R22 2.87356 0.00006 0.00038 -0.00035 0.00003 2.87360 R23 2.06714 0.00005 0.00009 0.00021 0.00030 2.06744 R24 2.06956 0.00006 0.00002 -0.00002 0.00000 2.06957 R25 2.06479 0.00005 -0.00005 -0.00005 -0.00010 2.06469 R26 2.75361 0.00048 -0.00023 -0.00200 -0.00224 2.75138 R27 2.76289 0.00038 0.00010 0.00142 0.00152 2.76441 R28 2.06640 0.00009 0.00022 0.00038 0.00060 2.06700 R29 2.06960 -0.00002 -0.00011 -0.00012 -0.00024 2.06937 R30 2.87240 0.00001 -0.00016 0.00071 0.00055 2.87296 R31 2.06016 0.00058 0.00049 0.00021 0.00069 2.06086 R32 2.06610 0.00009 0.00019 -0.00018 0.00002 2.06612 R33 2.87091 -0.00007 -0.00052 0.00020 -0.00031 2.87060 R34 2.06876 0.00004 0.00005 0.00000 0.00005 2.06881 R35 2.06656 0.00008 0.00031 0.00006 0.00036 2.06692 R36 2.06895 0.00003 0.00001 -0.00012 -0.00011 2.06884 R37 2.06963 0.00004 0.00004 -0.00009 -0.00005 2.06958 R38 2.06505 0.00015 -0.00011 0.00049 0.00038 2.06544 R39 2.06677 0.00018 0.00011 0.00028 0.00039 2.06715 R40 2.07839 0.00016 0.00048 0.00079 0.00127 2.07966 R41 2.07793 0.00002 -0.00007 -0.00038 -0.00045 2.07748 R42 2.07633 -0.00002 -0.00020 -0.00024 -0.00044 2.07589 A1 2.25713 -0.00021 0.00692 -0.01065 -0.00373 2.25340 A2 1.85318 -0.00047 -0.00193 -0.00027 -0.00222 1.85096 A3 1.80379 0.00043 -0.00262 0.00427 0.00162 1.80541 A4 1.79010 0.00037 -0.00057 0.00277 0.00217 1.79227 A5 1.95191 0.00012 -0.00217 0.00048 -0.00172 1.95019 A6 1.74033 -0.00038 -0.00135 0.00810 0.00671 1.74704 A7 2.58587 -0.00056 -0.00229 -0.00001 -0.00230 2.58357 A8 1.96328 -0.00077 -0.00309 -0.00811 -0.01118 1.95210 A9 1.96338 0.00040 0.00134 0.00376 0.00495 1.96834 A10 1.99683 0.00054 0.00277 0.00588 0.00860 2.00543 A11 1.83991 -0.00022 -0.00251 -0.00391 -0.00639 1.83351 A12 1.83878 0.00013 0.00026 -0.00154 -0.00127 1.83750 A13 1.84904 -0.00012 0.00102 0.00345 0.00444 1.85348 A14 1.65825 0.00004 -0.00060 -0.00524 -0.00602 1.65224 A15 1.64617 0.00000 -0.00702 -0.01522 -0.02232 1.62385 A16 2.11966 0.00047 0.00108 0.00387 0.00480 2.12446 A17 2.14719 -0.00058 0.00038 -0.00297 -0.00276 2.14443 A18 2.00526 0.00012 0.00054 0.00102 0.00139 2.00665 A19 1.88389 -0.00009 -0.00068 -0.00113 -0.00181 1.88208 A20 1.84299 0.00006 0.00076 -0.00065 0.00010 1.84309 A21 1.94376 -0.00009 0.00007 -0.00009 -0.00002 1.94374 A22 1.89987 -0.00003 0.00012 -0.00002 0.00009 1.89996 A23 1.95798 0.00017 0.00002 0.00042 0.00044 1.95842 A24 1.93094 -0.00003 -0.00025 0.00136 0.00112 1.93206 A25 1.95416 0.00021 -0.00029 0.00009 -0.00020 1.95396 A26 1.91041 -0.00017 0.00033 -0.00058 -0.00025 1.91016 A27 1.92457 -0.00007 -0.00021 -0.00027 -0.00048 1.92409 A28 1.88048 0.00000 0.00012 -0.00012 0.00000 1.88048 A29 1.90802 -0.00003 0.00011 0.00031 0.00043 1.90844 A30 1.88441 0.00006 -0.00005 0.00059 0.00054 1.88496 A31 1.88190 0.00029 0.00020 0.00130 0.00150 1.88340 A32 1.83469 0.00009 -0.00128 0.00294 0.00166 1.83635 A33 1.96744 -0.00031 0.00104 -0.00270 -0.00166 1.96578 A34 1.87953 -0.00003 -0.00064 -0.00002 -0.00065 1.87887 A35 1.95478 -0.00015 -0.00064 -0.00167 -0.00231 1.95248 A36 1.93926 0.00013 0.00119 0.00055 0.00174 1.94100 A37 1.95284 -0.00013 -0.00090 -0.00152 -0.00241 1.95042 A38 1.90532 -0.00012 -0.00009 0.00009 -0.00001 1.90531 A39 1.93251 0.00031 0.00123 0.00097 0.00220 1.93471 A40 1.87707 0.00011 0.00031 0.00062 0.00093 1.87800 A41 1.89954 -0.00016 -0.00053 -0.00097 -0.00151 1.89803 A42 1.89492 0.00000 -0.00003 0.00088 0.00085 1.89577 A43 2.08201 -0.00033 0.00020 0.00591 0.00610 2.08811 A44 2.19280 -0.00047 -0.00314 -0.00741 -0.01057 2.18223 A45 1.99656 0.00080 0.00391 0.00057 0.00447 2.00103 A46 1.83702 0.00011 -0.00102 0.00166 0.00063 1.83765 A47 1.88198 -0.00006 0.00023 0.00203 0.00226 1.88424 A48 1.96032 -0.00009 0.00043 -0.00147 -0.00104 1.95928 A49 1.88112 -0.00005 -0.00087 0.00036 -0.00050 1.88062 A50 1.93881 0.00001 0.00016 -0.00308 -0.00293 1.93589 A51 1.95858 0.00008 0.00090 0.00074 0.00163 1.96021 A52 1.85416 0.00091 -0.00125 -0.00044 -0.00169 1.85247 A53 1.88272 -0.00027 0.00061 -0.00162 -0.00099 1.88173 A54 1.94206 -0.00040 0.00005 0.00012 0.00018 1.94224 A55 1.88238 -0.00047 0.00123 0.00055 0.00178 1.88416 A56 1.93980 0.00006 -0.00062 -0.00043 -0.00106 1.93875 A57 1.95824 0.00020 -0.00004 0.00168 0.00165 1.95989 A58 0.74202 0.00003 0.00023 -0.00052 -0.00027 0.74175 A59 2.56627 -0.00069 -0.00870 -0.00802 -0.01642 2.54985 A60 2.44340 -0.00002 0.01242 0.01457 0.02768 2.47108 A61 1.90938 -0.00015 -0.00058 -0.00032 -0.00091 1.90847 A62 1.92745 0.00024 0.00104 -0.00026 0.00078 1.92824 A63 1.95629 0.00004 0.00005 0.00160 0.00165 1.95794 A64 1.88385 -0.00008 -0.00013 -0.00018 -0.00031 1.88354 A65 1.88065 0.00004 -0.00011 -0.00067 -0.00078 1.87987 A66 1.90426 -0.00009 -0.00030 -0.00024 -0.00055 1.90372 A67 1.90698 -0.00009 0.00020 0.00007 0.00027 1.90726 A68 1.92746 0.00024 -0.00130 -0.00033 -0.00163 1.92583 A69 1.95170 -0.00023 -0.00013 0.00090 0.00076 1.95246 A70 1.89668 -0.00005 0.00065 0.00099 0.00165 1.89832 A71 1.87977 0.00013 0.00043 -0.00013 0.00030 1.88007 A72 1.89991 -0.00001 0.00022 -0.00149 -0.00127 1.89864 A73 1.96638 -0.00014 -0.00280 -0.00816 -0.01096 1.95542 A74 1.96163 0.00028 0.00227 0.00578 0.00804 1.96968 A75 1.97354 -0.00014 0.00044 0.00232 0.00274 1.97628 A76 1.84773 -0.00013 -0.00158 -0.00025 -0.00183 1.84590 A77 1.84962 0.00011 0.00101 -0.00062 0.00039 1.85001 A78 1.85515 0.00002 0.00064 0.00089 0.00151 1.85666 D1 2.08439 -0.00006 0.00555 0.00965 0.01518 2.09957 D2 -0.88966 -0.00016 -0.00819 -0.00493 -0.01314 -0.90279 D3 -0.32052 0.00025 -0.00131 0.02103 0.01973 -0.30079 D4 2.98862 0.00015 -0.01506 0.00646 -0.00858 2.98003 D5 -2.33004 0.00013 0.00165 0.01706 0.01871 -2.31133 D6 0.97910 0.00003 -0.01209 0.00248 -0.00961 0.96949 D7 2.99990 -0.00071 -0.01192 -0.01255 -0.02445 2.97545 D8 -0.31587 -0.00063 -0.00475 -0.01924 -0.02399 -0.33986 D9 -0.79061 -0.00048 -0.00669 -0.02304 -0.02973 -0.82034 D10 2.17680 -0.00040 0.00048 -0.02972 -0.02926 2.14753 D11 1.09156 -0.00020 -0.00873 -0.01593 -0.02463 1.06693 D12 -2.22421 -0.00012 -0.00155 -0.02261 -0.02417 -2.24838 D13 -0.48419 0.00017 -0.02705 -0.02936 -0.05644 -0.54064 D14 1.59053 -0.00038 -0.03153 -0.03745 -0.06902 1.52151 D15 -2.58157 0.00018 -0.02711 -0.02548 -0.05252 -2.63409 D16 -1.37603 -0.00006 -0.00592 -0.01837 -0.02428 -1.40031 D17 0.70974 -0.00012 -0.00835 -0.02036 -0.02874 0.68101 D18 2.81032 0.00000 -0.00550 -0.01326 -0.01875 2.79158 D19 1.41249 0.00083 -0.00315 -0.00857 -0.01174 1.40075 D20 -2.72512 -0.00003 -0.00787 -0.01897 -0.02689 -2.75201 D21 -0.78129 -0.00003 -0.00820 -0.02090 -0.02917 -0.81046 D22 -1.39809 -0.00079 0.00045 0.00427 0.00464 -1.39346 D23 2.71967 -0.00024 0.00242 0.01194 0.01431 2.73398 D24 0.77505 0.00000 0.00469 0.01554 0.02018 0.79523 D25 0.47099 0.00004 0.00297 0.00823 0.01104 0.48203 D26 2.45474 0.00038 0.03130 0.03954 0.07080 2.52554 D27 -0.47064 -0.00006 -0.00302 -0.00818 -0.01116 -0.48180 D28 -2.72509 0.00103 0.01635 0.01146 0.02773 -2.69736 D29 -2.36380 0.00006 -0.01232 -0.01169 -0.02405 -2.38786 D30 -0.33403 0.00001 -0.01213 -0.01258 -0.02475 -0.35878 D31 1.76280 -0.00004 -0.01192 -0.01139 -0.02335 1.73945 D32 0.62303 0.00008 0.00034 0.00137 0.00176 0.62479 D33 2.65280 0.00004 0.00053 0.00049 0.00106 2.65386 D34 -1.53355 -0.00001 0.00074 0.00168 0.00246 -1.53109 D35 -2.57362 0.00006 0.00816 0.02079 0.02892 -2.54470 D36 -0.57213 0.00020 0.00692 0.02275 0.02964 -0.54250 D37 1.54280 0.00024 0.00813 0.02380 0.03190 1.57469 D38 0.72547 -0.00008 -0.00482 0.00681 0.00202 0.72749 D39 2.72695 0.00007 -0.00606 0.00877 0.00274 2.72969 D40 -1.44130 0.00011 -0.00485 0.00982 0.00500 -1.43630 D41 1.01507 0.00004 -0.00234 0.01060 0.00827 1.02333 D42 3.09911 0.00005 -0.00215 0.01013 0.00798 3.10709 D43 -1.11346 -0.00002 -0.00213 0.01033 0.00820 -1.10526 D44 -1.09876 0.00009 -0.00152 0.01183 0.01031 -1.08845 D45 0.98528 0.00011 -0.00134 0.01135 0.01002 0.99530 D46 3.05589 0.00004 -0.00132 0.01156 0.01024 3.06613 D47 3.05917 0.00003 -0.00151 0.01060 0.00909 3.06826 D48 -1.13998 0.00005 -0.00133 0.01012 0.00880 -1.13118 D49 0.93064 -0.00002 -0.00131 0.01032 0.00902 0.93966 D50 1.09916 -0.00002 -0.00141 -0.00868 -0.01009 1.08907 D51 -3.10840 -0.00004 -0.00163 -0.00880 -0.01044 -3.11883 D52 -1.02321 0.00007 -0.00097 -0.00707 -0.00804 -1.03125 D53 -1.02691 -0.00006 -0.00197 -0.00715 -0.00912 -1.03603 D54 1.04871 -0.00008 -0.00219 -0.00727 -0.00946 1.03925 D55 3.13391 0.00002 -0.00153 -0.00554 -0.00707 3.12684 D56 -3.12975 -0.00002 -0.00155 -0.00637 -0.00791 -3.13766 D57 -1.05412 -0.00004 -0.00177 -0.00648 -0.00826 -1.06238 D58 1.03107 0.00007 -0.00111 -0.00475 -0.00586 1.02521 D59 -0.59654 0.00000 0.00362 0.00403 0.00767 -0.58887 D60 -2.60099 0.00004 0.00498 0.00192 0.00692 -2.59408 D61 1.51531 0.00003 0.00340 0.00051 0.00392 1.51923 D62 2.70033 0.00004 -0.00208 0.01085 0.00875 2.70908 D63 0.69587 0.00008 -0.00072 0.00873 0.00800 0.70387 D64 -1.47101 0.00008 -0.00231 0.00733 0.00501 -1.46600 D65 -0.36748 -0.00070 0.00404 0.00160 0.00564 -0.36184 D66 -2.38209 -0.00048 0.00294 0.00195 0.00489 -2.37720 D67 1.74609 -0.00028 0.00252 0.00086 0.00339 1.74948 D68 2.60738 -0.00072 0.01060 -0.00428 0.00632 2.61370 D69 0.59277 -0.00050 0.00950 -0.00393 0.00557 0.59834 D70 -1.56224 -0.00030 0.00908 -0.00501 0.00407 -1.55817 D71 3.13594 -0.00002 0.00026 0.01745 0.01771 -3.12954 D72 -1.06194 0.00001 0.00039 0.01852 0.01891 -1.04304 D73 1.05658 0.00001 -0.00033 0.01700 0.01668 1.07326 D74 -1.09498 0.00007 -0.00064 0.01653 0.01589 -1.07909 D75 0.99033 0.00010 -0.00051 0.01760 0.01709 1.00742 D76 3.10885 0.00010 -0.00123 0.01609 0.01486 3.12371 D77 1.01219 0.00006 -0.00101 0.01533 0.01432 1.02651 D78 3.09749 0.00009 -0.00088 0.01640 0.01552 3.11301 D79 -1.06716 0.00010 -0.00159 0.01489 0.01329 -1.05387 D80 -2.50811 0.00031 -0.01660 -0.01217 -0.02860 -2.53670 D81 -1.21063 -0.00022 -0.00763 -0.00121 -0.00899 -1.21962 D82 -0.49326 0.00022 -0.01591 -0.01399 -0.02974 -0.52300 D83 0.80421 -0.00031 -0.00694 -0.00303 -0.01013 0.79408 D84 1.66007 0.00019 -0.01552 -0.01179 -0.02715 1.63291 D85 2.95754 -0.00034 -0.00655 -0.00083 -0.00754 2.94999 D86 3.11311 -0.00045 0.00193 0.00526 0.00718 3.12029 D87 -1.09904 -0.00050 0.00204 0.00468 0.00672 -1.09232 D88 1.02819 -0.00042 0.00243 0.00529 0.00772 1.03591 D89 -1.10745 0.00047 -0.00001 0.00450 0.00450 -1.10295 D90 0.96359 0.00042 0.00010 0.00393 0.00403 0.96762 D91 3.09082 0.00049 0.00049 0.00454 0.00503 3.09585 D92 1.00182 0.00004 0.00111 0.00607 0.00718 1.00900 D93 3.07285 -0.00001 0.00122 0.00550 0.00672 3.07957 D94 -1.08310 0.00007 0.00160 0.00611 0.00772 -1.07539 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.361601 0.001800 NO RMS Displacement 0.064242 0.001200 NO Predicted change in Energy=-9.691040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.450517 -0.290435 0.867623 2 12 0 3.851923 -0.495651 -0.122461 3 17 0 1.319031 -1.130510 -0.441698 4 17 0 -0.742654 -0.386946 3.157852 5 6 0 3.714925 1.469270 0.693883 6 1 0 4.620376 1.743768 1.253589 7 1 0 3.610281 2.247079 -0.080783 8 1 0 2.881536 1.622109 1.397133 9 8 0 -2.154547 -1.183687 0.158115 10 6 0 -3.001201 -2.013652 1.014139 11 1 0 -3.287048 -2.901674 0.442802 12 1 0 -2.366269 -2.319391 1.846894 13 6 0 -4.208721 -1.240096 1.515409 14 1 0 -4.821784 -0.859543 0.691880 15 1 0 -4.837548 -1.899375 2.122485 16 1 0 -3.888688 -0.405390 2.144279 17 6 0 -2.518195 -1.182929 -1.248993 18 1 0 -3.610251 -1.129345 -1.314665 19 1 0 -2.115572 -0.247846 -1.649050 20 6 0 -1.964081 -2.385218 -1.997197 21 1 0 -2.364288 -3.325528 -1.606583 22 1 0 -2.250995 -2.315895 -3.051837 23 1 0 -0.873737 -2.414212 -1.933479 24 8 0 -0.713230 1.598434 0.152629 25 6 0 -1.869183 2.374936 0.577664 26 1 0 -2.673117 1.645496 0.711910 27 1 0 -2.153188 3.036777 -0.247241 28 6 0 0.278660 2.351243 -0.615094 29 1 0 1.242879 1.889482 -0.399742 30 1 0 0.299239 3.372293 -0.224671 31 6 0 -0.027359 2.309068 -2.102407 32 1 0 0.719847 2.898680 -2.643296 33 1 0 0.021295 1.281557 -2.474133 34 1 0 -1.012452 2.726954 -2.333723 35 6 0 -1.607989 3.138167 1.866298 36 1 0 -2.509437 3.693239 2.146828 37 1 0 -1.355943 2.445767 2.673555 38 1 0 -0.793799 3.860085 1.754381 39 6 0 5.075597 -2.028863 -0.911146 40 1 0 5.328522 -1.852946 -1.967651 41 1 0 6.036646 -2.121095 -0.385355 42 1 0 4.605458 -3.020974 -0.873533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.419658 0.000000 3 Cl 2.356130 2.630685 0.000000 4 Cl 2.310802 5.646451 4.214285 0.000000 5 C 4.525224 2.132158 3.713315 5.420949 0.000000 6 H 5.477308 2.738435 4.694076 6.076862 1.099300 7 H 4.881448 2.753670 4.097340 6.031160 1.102744 8 H 3.878244 2.781317 3.660551 4.502353 1.101117 9 O 2.050614 6.052256 3.525385 3.409789 6.463430 10 C 3.081710 7.110661 4.643684 3.513220 7.572296 11 H 3.878783 7.554693 5.013514 4.491024 8.258076 12 H 2.957320 6.772762 4.498058 2.844132 7.257018 13 C 3.930086 8.258983 5.865008 3.929263 8.414258 14 H 4.411660 8.719448 6.250443 4.789955 8.848660 15 H 4.838327 9.083895 6.713393 4.486378 9.302337 16 H 3.669344 8.066184 5.859472 3.305329 7.964480 17 C 3.090615 6.505369 3.921577 4.817304 7.047035 18 H 3.930658 7.583335 5.005985 5.364483 8.027781 19 H 3.017924 6.164648 3.746103 5.001056 6.514024 20 C 3.858262 6.396171 3.843526 5.662112 7.372252 21 H 4.358441 6.989429 4.443185 5.827933 8.077070 22 H 4.765121 7.010004 4.578542 6.675042 7.996880 23 H 3.540582 5.412257 2.946443 5.481664 6.560509 24 O 2.036678 5.030059 3.454047 3.601939 4.462981 25 C 3.033297 6.439060 4.846850 3.943910 5.658268 26 H 2.951614 6.917864 4.997426 3.720234 6.390498 27 H 3.900300 6.968140 5.427743 5.030521 6.146343 28 C 3.115864 4.595183 3.638000 4.772409 3.781430 29 H 3.037407 3.545823 3.021244 4.667005 2.735618 30 H 3.894973 5.252905 4.621938 5.163224 4.016485 31 C 3.969579 5.180296 4.049866 5.954029 4.746492 32 H 4.885361 5.261748 4.630381 6.825508 4.706429 33 H 3.723049 4.833481 3.410715 5.923409 4.869749 34 H 4.434977 6.239953 4.888313 6.318747 5.752936 35 C 3.753984 6.853498 5.667088 3.852705 5.700279 36 H 4.663171 7.947539 6.680283 4.559780 6.767553 37 H 3.401174 6.602388 5.445186 2.938525 5.530493 38 H 4.258051 6.639104 5.847466 4.473211 5.212413 39 C 6.060041 2.114271 3.890914 7.287296 4.082215 40 H 6.624011 2.725311 4.350456 8.079549 4.552425 41 H 6.855987 2.735726 4.820822 7.843500 4.409746 42 H 6.004195 2.740288 3.815880 7.196699 4.838608 6 7 8 9 10 6 H 0.000000 7 H 1.747615 0.000000 8 H 1.748991 1.762354 0.000000 9 O 7.461208 6.712709 5.896591 0.000000 10 C 8.500822 7.941309 6.926185 1.462342 0.000000 11 H 9.206784 8.623048 7.708877 2.077279 1.093946 12 H 8.103980 7.764518 6.578538 2.046125 1.090915 13 C 9.323355 8.708904 7.647087 2.462735 1.519133 14 H 9.810562 9.019303 8.123861 2.739367 2.179528 15 H 10.172502 9.665055 8.515353 3.401391 2.147943 16 H 8.821359 8.259602 7.106681 2.749153 2.156701 17 C 8.110959 7.119542 6.635307 1.453339 2.458691 18 H 9.088120 8.065903 7.554313 2.071499 2.564423 19 H 7.600318 6.439682 6.143862 2.035476 3.315869 20 C 8.424441 7.496955 7.145638 2.474939 3.206529 21 H 9.091968 8.311287 7.811535 2.783097 2.999143 22 H 9.068258 8.000154 7.851375 3.405141 4.145639 23 H 7.591540 6.728041 6.441035 2.743980 3.657185 24 O 5.447989 4.378124 3.804167 3.133308 4.361671 25 C 6.555121 5.520364 4.879304 3.594614 4.553206 26 H 7.314240 6.361710 5.596807 2.929144 3.686238 27 H 7.057302 5.819699 5.482124 4.239886 5.274186 28 C 4.765658 3.375802 3.369815 4.360513 5.697736 29 H 3.763273 2.415410 2.446516 4.614983 5.936811 30 H 4.848667 3.499973 3.515914 5.188887 6.437077 31 C 5.760530 4.162118 4.602212 4.672710 6.102664 32 H 5.633263 3.917355 4.756847 5.725012 7.166173 33 H 5.938105 4.420540 4.825313 4.211940 5.671148 34 H 6.750127 5.164851 5.504826 4.775641 6.134872 35 C 6.411886 5.640523 4.761762 4.679213 5.404485 36 H 7.445303 6.671175 5.823591 5.278762 5.838957 37 H 6.182677 5.682362 4.501544 4.487555 5.034576 38 H 5.834627 5.036420 4.317898 5.462540 6.318336 39 C 4.373334 4.595687 4.844755 7.357487 8.303109 40 H 4.879980 4.829371 5.420841 7.807887 8.848796 41 H 4.430477 5.006092 5.209948 8.262549 9.146191 42 H 5.218011 5.419522 5.448490 7.080790 7.901852 11 12 13 14 15 11 H 0.000000 12 H 1.777178 0.000000 13 C 2.181928 2.160877 0.000000 14 H 2.566662 3.081358 1.094928 0.000000 15 H 2.495995 2.521821 1.094812 1.768652 0.000000 16 H 3.080330 2.463655 1.092992 1.785045 1.769972 17 C 2.531283 3.301385 3.240844 3.029537 4.154463 18 H 2.516803 3.599882 2.894780 2.359413 3.730040 19 H 3.576452 4.071336 3.921688 3.630112 4.935705 20 C 2.823219 3.865634 4.322976 4.210142 5.046250 21 H 2.287164 3.597057 4.183037 4.171727 4.696475 22 H 3.691754 4.900088 5.084267 4.769208 5.799772 23 H 3.421754 4.065447 4.939180 4.989648 5.694532 24 O 5.192274 4.577382 4.704559 4.817952 5.755432 25 C 5.465450 4.888225 4.406956 4.380954 5.428388 26 H 4.596313 4.135538 3.366056 3.300362 4.386410 27 H 6.084982 5.754940 5.061995 4.815045 6.098113 28 C 6.436347 5.905240 6.129710 6.166997 7.192891 29 H 6.647202 5.982302 6.571301 6.747512 7.595305 30 H 7.257386 6.617521 6.680098 6.706219 7.725685 31 C 6.652481 6.518444 6.570308 6.390200 7.661503 32 H 7.695669 7.544149 7.662576 7.480462 8.753207 33 H 6.078903 6.110529 6.337840 6.169551 7.406455 34 H 6.675653 6.691486 6.385095 6.043860 7.476100 35 C 6.428473 5.510019 5.104519 5.262074 5.989367 36 H 6.855746 6.021808 5.255858 5.309580 6.057889 37 H 6.107418 4.940735 4.802627 5.183065 5.595133 38 H 7.325157 6.377080 6.142528 6.295114 7.046899 39 C 8.516385 7.941824 9.628546 10.094314 10.367745 40 H 9.007673 8.601055 10.171839 10.539861 10.958118 41 H 9.392892 8.696622 10.457371 10.984419 11.161833 42 H 8.002414 7.516510 9.304210 9.797714 9.970179 16 17 18 19 20 16 H 0.000000 17 C 3.741272 0.000000 18 H 3.544846 1.095341 0.000000 19 H 4.190240 1.093860 1.767179 0.000000 20 C 4.977515 1.520641 2.180124 2.170832 0.000000 21 H 4.991991 2.177679 2.541821 3.088007 1.094042 22 H 5.773361 2.145986 2.504645 2.502594 1.095167 23 H 5.454669 2.165368 3.085826 2.513204 1.092589 24 O 4.250355 3.599781 4.241045 2.936215 4.696367 25 C 3.776625 4.051703 4.346518 3.449341 5.412761 26 H 2.781264 3.445160 3.561596 3.077293 4.908019 27 H 4.536501 4.352316 4.540815 3.571447 5.700538 28 C 5.707886 4.551329 5.265693 3.681939 5.419793 29 H 6.170207 4.930173 5.788201 4.172306 5.577590 30 H 6.117316 5.453184 6.061101 4.578818 6.435324 31 C 6.349212 4.373399 5.027956 3.332263 5.079200 32 H 7.421344 5.393377 6.061352 4.350718 5.961584 33 H 6.281997 3.744818 4.510537 2.754276 4.196954 34 H 6.175502 4.327942 4.760051 3.245780 5.210868 35 C 4.223228 5.404200 5.686760 4.907178 6.749902 36 H 4.324477 5.942111 6.037470 5.485979 7.376855 37 H 3.850198 5.468514 5.811130 5.149515 6.747160 38 H 5.284377 6.117662 6.499682 5.495956 7.378869 39 C 9.608835 7.648230 8.741620 7.445095 7.131870 40 H 10.196095 7.907993 8.991755 7.621836 7.312062 41 H 10.385324 8.649354 9.742166 8.459588 8.165747 42 H 9.386106 7.366533 8.442199 7.311901 6.695196 21 22 23 24 25 21 H 0.000000 22 H 1.766622 0.000000 23 H 1.777386 1.776861 0.000000 24 O 5.483267 5.287277 4.525366 0.000000 25 C 6.124651 5.943312 5.498426 1.455966 0.000000 26 H 5.493802 5.480566 5.168857 2.038668 1.093807 27 H 6.509324 6.043710 5.847536 2.074176 1.095061 28 C 6.339870 5.841151 5.076979 1.462862 2.456921 29 H 6.454800 6.076674 5.035295 2.053335 3.297865 30 H 7.339269 6.844856 6.146507 2.077023 2.518038 31 C 6.120110 5.218837 4.801486 2.461830 3.252604 32 H 7.023348 6.015364 5.591974 3.400227 4.165569 33 H 5.260121 4.294032 3.840846 2.745872 3.752712 34 H 6.244096 5.242138 5.158588 2.746824 3.055172 35 C 7.376465 7.372130 6.768038 2.471443 1.520303 36 H 7.960669 7.950006 7.524983 3.404614 2.147119 37 H 7.255632 7.500311 6.713917 2.736078 2.158979 38 H 8.086752 7.960269 7.278290 2.772574 2.178711 39 C 7.583988 7.638318 6.048821 6.913713 8.357031 40 H 7.840803 7.670650 6.227696 7.273952 8.727002 41 H 8.574249 8.708218 7.087735 7.725616 9.145700 42 H 7.014804 7.228630 5.613664 7.119015 8.552356 26 27 28 29 30 26 H 0.000000 27 H 1.768038 0.000000 28 C 3.312402 2.553264 0.000000 29 H 4.078029 3.587869 1.090558 0.000000 30 H 3.562851 2.475374 1.093343 1.766305 0.000000 31 C 3.919278 2.913820 1.519054 2.165323 2.182431 32 H 4.933566 3.743592 2.146610 2.515070 2.500194 33 H 4.188457 3.573265 2.160206 2.482929 3.083587 34 H 3.633626 2.398057 2.182158 3.086772 2.566145 35 C 2.166835 2.185078 3.214965 3.849882 2.839803 36 H 2.505799 2.507871 4.147608 4.880412 3.689942 37 H 2.494681 3.084791 3.673701 4.063063 3.463783 38 H 3.085934 2.555830 3.006857 3.559715 2.312859 39 C 8.727989 8.851938 6.502583 5.504970 7.242744 40 H 9.134844 9.101932 6.708630 5.758176 7.458873 41 H 9.552548 9.679674 7.294449 6.250211 7.944871 42 H 8.790178 9.097685 6.902803 5.970260 7.735529 31 32 33 34 35 31 C 0.000000 32 H 1.094769 0.000000 33 H 1.093767 1.769655 0.000000 34 H 1.094781 1.768102 1.782561 0.000000 35 C 4.351599 5.080611 4.994087 4.261917 0.000000 36 H 5.112009 5.831370 5.794315 4.821826 1.095176 37 H 4.959197 5.725639 5.454435 5.026916 1.092981 38 H 4.227044 4.749209 5.019314 4.247869 1.093891 39 C 6.802713 6.800999 6.240816 7.855309 8.892846 40 H 6.784244 6.653896 6.184520 7.830546 9.366192 41 H 7.703685 7.652763 7.219797 8.774366 9.548309 42 H 7.168156 7.298790 6.487545 8.168950 9.167803 36 37 38 39 40 36 H 0.000000 37 H 1.778812 0.000000 38 H 1.767842 1.777971 0.000000 39 C 9.981302 8.616096 8.731240 0.000000 40 H 10.446181 9.203358 9.163790 1.100510 0.000000 41 H 10.642084 9.212141 9.327806 1.099353 1.754139 42 H 10.238406 8.832066 9.132736 1.098512 1.756191 41 42 41 H 0.000000 42 H 1.759658 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 0.428172 -0.091299 -0.552222 2 12 0 -3.984574 -0.328732 -0.483860 3 17 0 -1.562006 -1.163412 0.111942 4 17 0 1.161180 0.433414 -2.679939 5 6 0 -3.692573 1.774861 -0.672878 6 1 0 -4.471769 2.242050 -1.291787 7 1 0 -3.741519 2.301334 0.294838 8 1 0 -2.738210 2.070760 -1.135580 9 8 0 1.961900 -1.236876 0.182864 10 6 0 2.959797 -1.842459 -0.697997 11 1 0 3.129471 -2.867956 -0.356992 12 1 0 2.499591 -1.871182 -1.686674 13 6 0 4.241275 -1.027100 -0.725710 14 1 0 4.681773 -0.922858 0.271266 15 1 0 4.976869 -1.525928 -1.364996 16 1 0 4.049325 -0.035002 -1.142278 17 6 0 2.044306 -1.644862 1.575325 18 1 0 3.102575 -1.670792 1.856687 19 1 0 1.570720 -0.836430 2.139847 20 6 0 1.355894 -2.975268 1.836972 21 1 0 1.825274 -3.791195 1.279412 22 1 0 1.431687 -3.215865 2.902691 23 1 0 0.298905 -2.926378 1.564695 24 8 0 0.545053 1.509161 0.701941 25 6 0 1.761092 2.309065 0.737145 26 1 0 2.576325 1.602711 0.555837 27 1 0 1.878361 2.700657 1.753051 28 6 0 -0.578024 2.072996 1.450778 29 1 0 -1.481423 1.741733 0.937503 30 1 0 -0.522882 3.161741 1.367164 31 6 0 -0.567743 1.604767 2.895831 32 1 0 -1.406491 2.061463 3.431041 33 1 0 -0.687141 0.518744 2.947067 34 1 0 0.353053 1.888388 3.415678 35 6 0 1.755504 3.411790 -0.309414 36 1 0 2.693921 3.973077 -0.248256 37 1 0 1.666164 2.984267 -1.311338 38 1 0 0.934569 4.117657 -0.153158 39 6 0 -5.337343 -1.951560 -0.402708 40 1 0 -5.791479 -2.061137 0.593723 41 1 0 -6.177404 -1.842611 -1.103425 42 1 0 -4.868139 -2.918570 -0.629575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3602295 0.2110912 0.1898496 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 969.0321195870 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= 8707 LenP2D= 23381. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009844 0.003865 0.000691 Ang= -1.21 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977100712 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= 8707 LenP2D= 23381. 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 -0.000866839 0.000917937 0.000090005 2 12 -0.000356851 0.000297558 -0.000072382 3 17 0.000736023 -0.000765844 -0.000767465 4 17 0.000200399 -0.000080587 0.000182968 5 6 -0.000219549 0.000250622 -0.000597512 6 1 0.000309877 -0.000140774 -0.000011771 7 1 -0.000021942 0.000001691 0.000482954 8 1 0.000105022 0.000014204 0.000033489 9 8 0.000356666 -0.000106248 0.000790544 10 6 -0.000286853 0.000029367 -0.000195035 11 1 0.000077236 -0.000001833 0.000072056 12 1 0.000007665 0.000108987 0.000052303 13 6 0.000109342 0.000008372 -0.000362975 14 1 -0.000089505 0.000002197 0.000113826 15 1 0.000087992 -0.000007128 0.000069659 16 1 0.000020465 -0.000005069 0.000103089 17 6 -0.000131563 0.000367319 -0.000488007 18 1 -0.000070027 0.000030457 -0.000083927 19 1 0.000105510 -0.000341975 0.000116351 20 6 -0.000011959 0.000008881 -0.000013948 21 1 0.000050160 -0.000008650 -0.000047019 22 1 -0.000007652 -0.000021056 -0.000020968 23 1 0.000104950 0.000019173 0.000093475 24 8 -0.000342286 0.000039643 -0.000753262 25 6 -0.000686854 0.000054757 0.001018197 26 1 -0.000001058 0.000104762 -0.000184479 27 1 0.000208806 0.000046663 -0.000136542 28 6 0.000860864 -0.000921048 -0.000345815 29 1 -0.000040726 -0.000037528 0.000610430 30 1 -0.000180340 0.000091679 -0.000090886 31 6 -0.000131609 -0.000014221 0.000106808 32 1 0.000100477 -0.000023264 0.000014329 33 1 0.000027935 0.000080998 -0.000004537 34 1 -0.000110783 0.000037150 0.000056917 35 6 0.000139788 -0.000065927 -0.000107456 36 1 -0.000056376 -0.000100783 0.000063024 37 1 -0.000073815 0.000081142 0.000238603 38 1 0.000008991 0.000080572 -0.000177763 39 6 0.000199800 0.000156954 -0.000019244 40 1 -0.000118927 -0.000100812 0.000062311 41 1 0.000013312 -0.000025840 0.000077618 42 1 -0.000025765 -0.000062501 0.000032039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018197 RMS 0.000294004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252493 RMS 0.000206256 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 15 16 17 18 DE= -1.20D-04 DEPred=-9.69D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.7089D+00 6.0994D-01 Trust test= 1.23D+00 RLast= 2.03D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00151 0.00427 0.00499 0.00503 0.00546 Eigenvalues --- 0.00595 0.00686 0.00846 0.00867 0.00970 Eigenvalues --- 0.01016 0.01133 0.01248 0.01384 0.01532 Eigenvalues --- 0.01794 0.02727 0.03084 0.03965 0.04174 Eigenvalues --- 0.04364 0.04447 0.04542 0.04693 0.05328 Eigenvalues --- 0.05372 0.05428 0.05528 0.05539 0.05554 Eigenvalues --- 0.05596 0.05717 0.05826 0.05849 0.05858 Eigenvalues --- 0.05882 0.06728 0.07490 0.07912 0.08415 Eigenvalues --- 0.09222 0.09467 0.09590 0.09735 0.09756 Eigenvalues --- 0.10748 0.11209 0.11252 0.11530 0.12296 Eigenvalues --- 0.12769 0.12948 0.13018 0.13195 0.13523 Eigenvalues --- 0.13829 0.13867 0.14956 0.15389 0.15587 Eigenvalues --- 0.15911 0.15984 0.15995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16020 0.16053 Eigenvalues --- 0.16085 0.16216 0.16308 0.16653 0.20024 Eigenvalues --- 0.20732 0.22086 0.22198 0.22954 0.23384 Eigenvalues --- 0.24345 0.24867 0.25837 0.27883 0.29253 Eigenvalues --- 0.30364 0.30473 0.30744 0.30951 0.31650 Eigenvalues --- 0.32730 0.33652 0.33674 0.33746 0.33786 Eigenvalues --- 0.34185 0.34196 0.34222 0.34248 0.34254 Eigenvalues --- 0.34268 0.34273 0.34298 0.34309 0.34324 Eigenvalues --- 0.34366 0.34378 0.34384 0.34401 0.34428 Eigenvalues --- 0.34450 0.34508 0.34524 0.34577 0.36051 Eigenvalues --- 0.36519 0.36941 0.39047 0.41408 1.59653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.30613372D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36470 -0.40396 -0.17957 0.15406 0.06477 Iteration 1 RMS(Cart)= 0.01826650 RMS(Int)= 0.00012447 Iteration 2 RMS(Cart)= 0.00033224 RMS(Int)= 0.00008252 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45244 0.00125 0.00295 0.00724 0.01019 4.46263 R2 4.36678 0.00016 0.00029 0.00090 0.00119 4.36797 R3 3.87510 -0.00036 -0.00296 -0.00331 -0.00627 3.86883 R4 3.84876 -0.00022 -0.00372 -0.00446 -0.00818 3.84058 R5 4.02919 -0.00029 0.00072 0.00052 0.00125 4.03044 R6 3.99539 0.00001 -0.00004 0.00043 0.00040 3.99579 R7 2.07738 0.00022 0.00044 0.00056 0.00100 2.07838 R8 2.08388 -0.00037 0.00028 -0.00053 -0.00041 2.08347 R9 2.08081 -0.00005 -0.00021 0.00013 -0.00030 2.08051 R10 4.56446 -0.00006 -0.00018 -0.00486 -0.00497 4.55949 R11 4.62325 -0.00011 0.00244 0.00349 0.00604 4.62928 R12 2.76343 -0.00013 -0.00005 0.00007 0.00002 2.76345 R13 2.74641 0.00044 0.00001 0.00067 0.00068 2.74709 R14 2.06726 -0.00005 0.00008 -0.00025 -0.00017 2.06709 R15 2.06153 0.00001 0.00001 -0.00006 -0.00005 2.06148 R16 2.87075 -0.00013 -0.00007 -0.00024 -0.00031 2.87043 R17 2.06911 -0.00003 0.00001 -0.00008 -0.00007 2.06904 R18 2.06890 -0.00001 -0.00002 -0.00001 -0.00003 2.06887 R19 2.06546 0.00006 0.00014 0.00011 0.00025 2.06570 R20 2.06989 0.00008 0.00012 0.00029 0.00041 2.07030 R21 2.06710 -0.00029 0.00022 -0.00060 -0.00038 2.06672 R22 2.87360 0.00005 -0.00008 0.00032 0.00024 2.87383 R23 2.06744 -0.00003 0.00010 -0.00009 0.00000 2.06744 R24 2.06957 0.00002 0.00000 0.00001 0.00001 2.06958 R25 2.06469 0.00011 0.00000 0.00028 0.00027 2.06497 R26 2.75138 0.00068 -0.00053 0.00088 0.00035 2.75173 R27 2.76441 -0.00011 0.00045 -0.00040 0.00005 2.76446 R28 2.06700 -0.00009 0.00021 -0.00027 -0.00006 2.06694 R29 2.06937 0.00008 -0.00006 0.00025 0.00019 2.06955 R30 2.87296 0.00002 0.00030 -0.00022 0.00008 2.87304 R31 2.06086 -0.00016 0.00017 0.00018 0.00036 2.06121 R32 2.06612 0.00005 0.00003 0.00011 0.00014 2.06626 R33 2.87060 -0.00016 -0.00006 -0.00073 -0.00079 2.86981 R34 2.06881 0.00005 0.00003 0.00016 0.00019 2.06901 R35 2.06692 -0.00008 0.00011 -0.00017 -0.00006 2.06686 R36 2.06884 0.00010 -0.00004 0.00034 0.00030 2.06914 R37 2.06958 0.00001 -0.00002 -0.00001 -0.00003 2.06955 R38 2.06544 0.00011 0.00021 0.00019 0.00040 2.06584 R39 2.06715 0.00008 0.00017 0.00004 0.00022 2.06737 R40 2.07966 -0.00010 0.00036 -0.00006 0.00031 2.07997 R41 2.07748 0.00005 -0.00013 0.00013 0.00000 2.07748 R42 2.07589 0.00007 -0.00013 0.00002 -0.00011 2.07577 A1 2.25340 -0.00019 -0.00822 0.00164 -0.00659 2.24682 A2 1.85096 -0.00059 0.00178 -0.00340 -0.00163 1.84934 A3 1.80541 0.00059 0.00201 0.00041 0.00241 1.80782 A4 1.79227 0.00038 0.00233 0.00224 0.00456 1.79683 A5 1.95019 0.00004 0.00219 -0.00106 0.00110 1.95130 A6 1.74704 -0.00039 0.00248 -0.00051 0.00195 1.74900 A7 2.58357 -0.00012 0.00027 -0.00312 -0.00285 2.58072 A8 1.95210 0.00000 -0.00391 -0.00490 -0.00880 1.94330 A9 1.96834 0.00028 0.00228 0.00335 0.00571 1.97404 A10 2.00543 -0.00046 0.00221 0.00232 0.00454 2.00997 A11 1.83351 -0.00004 -0.00189 -0.00065 -0.00255 1.83097 A12 1.83750 0.00012 -0.00041 0.00037 -0.00001 1.83750 A13 1.85348 0.00014 0.00145 -0.00076 0.00050 1.85398 A14 1.65224 -0.00010 -0.00266 -0.00340 -0.00593 1.64630 A15 1.62385 -0.00015 -0.00373 -0.00764 -0.01129 1.61256 A16 2.12446 0.00041 0.00183 0.00224 0.00412 2.12858 A17 2.14443 -0.00075 -0.00209 -0.00364 -0.00570 2.13873 A18 2.00665 0.00033 0.00063 0.00169 0.00237 2.00902 A19 1.88208 0.00001 -0.00042 0.00069 0.00026 1.88234 A20 1.84309 -0.00007 -0.00064 -0.00083 -0.00147 1.84162 A21 1.94374 0.00008 0.00015 0.00083 0.00098 1.94473 A22 1.89996 0.00002 0.00001 0.00024 0.00025 1.90021 A23 1.95842 0.00004 0.00029 0.00048 0.00077 1.95919 A24 1.93206 -0.00008 0.00053 -0.00145 -0.00092 1.93114 A25 1.95396 0.00024 0.00045 0.00159 0.00204 1.95600 A26 1.91016 -0.00013 -0.00044 -0.00070 -0.00115 1.90901 A27 1.92409 -0.00004 -0.00001 -0.00014 -0.00015 1.92394 A28 1.88048 -0.00003 -0.00005 0.00001 -0.00003 1.88045 A29 1.90844 -0.00003 -0.00005 0.00040 0.00035 1.90880 A30 1.88496 -0.00002 0.00008 -0.00125 -0.00117 1.88378 A31 1.88340 0.00017 0.00071 0.00211 0.00282 1.88622 A32 1.83635 0.00001 0.00077 -0.00262 -0.00185 1.83450 A33 1.96578 -0.00019 -0.00089 -0.00039 -0.00128 1.96450 A34 1.87887 0.00004 -0.00012 0.00066 0.00054 1.87941 A35 1.95248 0.00008 -0.00087 0.00202 0.00115 1.95362 A36 1.94100 -0.00009 0.00054 -0.00192 -0.00138 1.93962 A37 1.95042 0.00010 -0.00076 0.00041 -0.00035 1.95008 A38 1.90531 0.00003 -0.00014 0.00073 0.00059 1.90591 A39 1.93471 -0.00012 0.00081 -0.00109 -0.00028 1.93443 A40 1.87800 -0.00005 0.00031 -0.00001 0.00030 1.87830 A41 1.89803 -0.00001 -0.00058 -0.00017 -0.00075 1.89728 A42 1.89577 0.00005 0.00037 0.00016 0.00053 1.89630 A43 2.08811 0.00011 0.00274 0.00083 0.00356 2.09167 A44 2.18223 -0.00068 -0.00458 -0.00506 -0.00963 2.17260 A45 2.00103 0.00056 0.00145 0.00342 0.00486 2.00588 A46 1.83765 -0.00005 0.00063 -0.00065 -0.00002 1.83763 A47 1.88424 -0.00022 0.00033 -0.00193 -0.00160 1.88264 A48 1.95928 0.00022 -0.00042 0.00112 0.00070 1.95997 A49 1.88062 0.00001 -0.00017 -0.00019 -0.00037 1.88025 A50 1.93589 0.00008 -0.00052 0.00148 0.00096 1.93684 A51 1.96021 -0.00006 0.00020 0.00002 0.00022 1.96043 A52 1.85247 0.00000 -0.00039 0.00078 0.00040 1.85287 A53 1.88173 0.00007 -0.00047 -0.00005 -0.00052 1.88120 A54 1.94224 -0.00019 -0.00030 -0.00109 -0.00139 1.94085 A55 1.88416 -0.00019 0.00072 0.00042 0.00114 1.88530 A56 1.93875 0.00041 -0.00010 0.00196 0.00186 1.94061 A57 1.95989 -0.00010 0.00050 -0.00189 -0.00139 1.95850 A58 0.74175 -0.00002 0.00020 -0.00021 -0.00012 0.74163 A59 2.54985 0.00003 0.00020 -0.00644 -0.00667 2.54318 A60 2.47108 -0.00007 0.00213 0.00989 0.01117 2.48225 A61 1.90847 -0.00007 -0.00030 -0.00041 -0.00071 1.90776 A62 1.92824 0.00006 0.00026 0.00061 0.00087 1.92911 A63 1.95794 -0.00010 0.00046 -0.00069 -0.00023 1.95771 A64 1.88354 -0.00002 -0.00032 -0.00013 -0.00045 1.88310 A65 1.87987 0.00010 -0.00014 0.00059 0.00044 1.88031 A66 1.90372 0.00004 0.00001 0.00004 0.00004 1.90376 A67 1.90726 -0.00006 0.00006 -0.00054 -0.00048 1.90678 A68 1.92583 0.00035 0.00018 0.00064 0.00082 1.92665 A69 1.95246 -0.00024 -0.00002 -0.00066 -0.00069 1.95178 A70 1.89832 -0.00018 0.00031 -0.00090 -0.00059 1.89773 A71 1.88007 0.00010 0.00011 0.00031 0.00042 1.88049 A72 1.89864 0.00002 -0.00062 0.00112 0.00050 1.89914 A73 1.95542 0.00007 -0.00247 -0.00104 -0.00352 1.95190 A74 1.96968 -0.00002 0.00195 0.00181 0.00376 1.97343 A75 1.97628 -0.00006 0.00034 -0.00083 -0.00049 1.97578 A76 1.84590 0.00010 -0.00031 -0.00008 -0.00039 1.84551 A77 1.85001 -0.00005 0.00001 0.00014 0.00015 1.85016 A78 1.85666 -0.00003 0.00045 0.00001 0.00047 1.85713 D1 2.09957 -0.00013 0.00354 0.00643 0.00996 2.10953 D2 -0.90279 -0.00012 -0.00121 0.00359 0.00239 -0.90040 D3 -0.30079 0.00023 0.01092 0.00512 0.01603 -0.28476 D4 2.98003 0.00024 0.00616 0.00227 0.00846 2.98849 D5 -2.31133 0.00021 0.00707 0.00575 0.01280 -2.29853 D6 0.96949 0.00022 0.00232 0.00290 0.00523 0.97472 D7 2.97545 -0.00044 -0.00284 -0.00205 -0.00491 2.97054 D8 -0.33986 -0.00047 -0.00542 -0.00760 -0.01300 -0.35286 D9 -0.82034 -0.00009 -0.01054 -0.00032 -0.01087 -0.83121 D10 2.14753 -0.00013 -0.01311 -0.00586 -0.01896 2.12857 D11 1.06693 0.00015 -0.00605 0.00161 -0.00446 1.06247 D12 -2.24838 0.00011 -0.00863 -0.00393 -0.01255 -2.26093 D13 -0.54064 -0.00002 -0.00056 -0.00489 -0.00544 -0.54608 D14 1.52151 0.00011 -0.00411 -0.00682 -0.01093 1.51058 D15 -2.63409 0.00016 0.00136 -0.00332 -0.00198 -2.63607 D16 -1.40031 -0.00014 -0.00646 -0.01054 -0.01700 -1.41731 D17 0.68101 0.00002 -0.00725 -0.01013 -0.01738 0.66363 D18 2.79158 -0.00007 -0.00491 -0.00938 -0.01429 2.77729 D19 1.40075 -0.00047 0.00020 -0.00784 -0.00761 1.39314 D20 -2.75201 -0.00033 -0.00452 -0.01235 -0.01684 -2.76885 D21 -0.81046 -0.00017 -0.00518 -0.01251 -0.01770 -0.82816 D22 -1.39346 0.00002 -0.00125 0.00479 0.00359 -1.38987 D23 2.73398 0.00023 0.00262 0.00927 0.01192 2.74591 D24 0.79523 0.00017 0.00431 0.01015 0.01457 0.80980 D25 0.48203 0.00007 0.00180 0.00610 0.00797 0.48999 D26 2.52554 -0.00009 0.00428 0.02717 0.03144 2.55698 D27 -0.48180 0.00001 -0.00199 -0.00586 -0.00790 -0.48970 D28 -2.69736 -0.00005 -0.00130 0.00914 0.00798 -2.68938 D29 -2.38786 0.00011 -0.00045 -0.00125 -0.00174 -2.38960 D30 -0.35878 0.00010 -0.00096 -0.00106 -0.00205 -0.36084 D31 1.73945 0.00001 -0.00063 -0.00286 -0.00352 1.73593 D32 0.62479 0.00002 0.00367 0.00097 0.00468 0.62947 D33 2.65386 0.00001 0.00316 0.00117 0.00436 2.65823 D34 -1.53109 -0.00008 0.00350 -0.00064 0.00290 -1.52820 D35 -2.54470 0.00000 0.00783 0.00009 0.00790 -2.53680 D36 -0.54250 0.00012 0.00838 0.00053 0.00889 -0.53361 D37 1.57469 -0.00010 0.00903 -0.00374 0.00527 1.57996 D38 0.72749 -0.00001 0.00325 -0.00265 0.00062 0.72811 D39 2.72969 0.00012 0.00380 -0.00221 0.00161 2.73130 D40 -1.43630 -0.00010 0.00445 -0.00648 -0.00201 -1.43831 D41 1.02333 0.00009 0.00632 0.00165 0.00797 1.03131 D42 3.10709 0.00012 0.00626 0.00220 0.00846 3.11555 D43 -1.10526 0.00000 0.00608 0.00015 0.00623 -1.09903 D44 -1.08845 0.00000 0.00656 -0.00017 0.00639 -1.08207 D45 0.99530 0.00003 0.00649 0.00039 0.00687 1.00217 D46 3.06613 -0.00009 0.00631 -0.00167 0.00465 3.07078 D47 3.06826 0.00000 0.00596 0.00022 0.00618 3.07444 D48 -1.13118 0.00004 0.00590 0.00077 0.00667 -1.12451 D49 0.93966 -0.00009 0.00572 -0.00128 0.00444 0.94410 D50 1.08907 0.00009 -0.00376 0.00334 -0.00042 1.08865 D51 -3.11883 0.00012 -0.00393 0.00405 0.00012 -3.11872 D52 -1.03125 0.00013 -0.00307 0.00404 0.00098 -1.03027 D53 -1.03603 -0.00004 -0.00338 -0.00063 -0.00401 -1.04004 D54 1.03925 -0.00001 -0.00356 0.00008 -0.00347 1.03578 D55 3.12684 -0.00001 -0.00269 0.00008 -0.00261 3.12422 D56 -3.13766 -0.00008 -0.00300 -0.00153 -0.00453 3.14100 D57 -1.06238 -0.00005 -0.00318 -0.00082 -0.00399 -1.06637 D58 1.02521 -0.00005 -0.00231 -0.00082 -0.00313 1.02208 D59 -0.58887 -0.00019 0.00157 -0.00833 -0.00678 -0.59565 D60 -2.59408 -0.00008 0.00132 -0.00692 -0.00563 -2.59971 D61 1.51923 0.00000 0.00110 -0.00631 -0.00524 1.51400 D62 2.70908 -0.00004 0.00448 -0.00254 0.00197 2.71105 D63 0.70387 0.00007 0.00422 -0.00113 0.00312 0.70699 D64 -1.46600 0.00015 0.00401 -0.00053 0.00351 -1.46249 D65 -0.36184 -0.00042 -0.00144 0.00036 -0.00110 -0.36294 D66 -2.37720 -0.00023 -0.00185 -0.00050 -0.00236 -2.37956 D67 1.74948 -0.00003 -0.00197 0.00260 0.00062 1.75010 D68 2.61370 -0.00048 -0.00376 -0.00512 -0.00886 2.60484 D69 0.59834 -0.00030 -0.00416 -0.00597 -0.01012 0.58822 D70 -1.55817 -0.00010 -0.00428 -0.00287 -0.00714 -1.56531 D71 -3.12954 -0.00009 0.00812 0.00151 0.00963 -3.11991 D72 -1.04304 -0.00013 0.00865 0.00046 0.00911 -1.03393 D73 1.07326 -0.00002 0.00796 0.00189 0.00985 1.08311 D74 -1.07909 0.00005 0.00830 0.00239 0.01069 -1.06840 D75 1.00742 0.00001 0.00882 0.00134 0.01017 1.01758 D76 3.12371 0.00012 0.00814 0.00277 0.01091 3.13462 D77 1.02651 0.00008 0.00785 0.00319 0.01105 1.03756 D78 3.11301 0.00004 0.00837 0.00215 0.01052 3.12354 D79 -1.05387 0.00015 0.00769 0.00358 0.01126 -1.04261 D80 -2.53670 -0.00005 0.00040 -0.01417 -0.01400 -2.55071 D81 -1.21962 -0.00015 0.00119 -0.00853 -0.00712 -1.22674 D82 -0.52300 -0.00006 0.00000 -0.01363 -0.01387 -0.53687 D83 0.79408 -0.00016 0.00079 -0.00800 -0.00698 0.78710 D84 1.63291 -0.00005 0.00105 -0.01445 -0.01363 1.61928 D85 2.94999 -0.00015 0.00184 -0.00881 -0.00674 2.94325 D86 3.12029 -0.00006 0.00248 0.00123 0.00372 3.12401 D87 -1.09232 -0.00009 0.00206 0.00120 0.00326 -1.08906 D88 1.03591 -0.00008 0.00257 0.00121 0.00378 1.03969 D89 -1.10295 0.00007 0.00175 0.00278 0.00453 -1.09842 D90 0.96762 0.00004 0.00132 0.00274 0.00406 0.97169 D91 3.09585 0.00006 0.00183 0.00275 0.00458 3.10044 D92 1.00900 0.00005 0.00295 0.00340 0.00634 1.01534 D93 3.07957 0.00002 0.00252 0.00336 0.00588 3.08545 D94 -1.07539 0.00004 0.00304 0.00337 0.00640 -1.06898 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.094776 0.001800 NO RMS Displacement 0.018399 0.001200 NO Predicted change in Energy=-4.158419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.451623 -0.286840 0.862689 2 12 0 3.841567 -0.494711 -0.124643 3 17 0 1.318731 -1.131158 -0.452514 4 17 0 -0.723055 -0.383354 3.156097 5 6 0 3.709353 1.463423 0.710309 6 1 0 4.621938 1.724044 1.266089 7 1 0 3.606556 2.252923 -0.052374 8 1 0 2.883116 1.613961 1.422196 9 8 0 -2.152189 -1.185379 0.161174 10 6 0 -3.005203 -2.005446 1.020439 11 1 0 -3.291263 -2.897516 0.455724 12 1 0 -2.373657 -2.305355 1.857844 13 6 0 -4.211674 -1.224562 1.512282 14 1 0 -4.826579 -0.853744 0.685741 15 1 0 -4.839332 -1.876056 2.128868 16 1 0 -3.890459 -0.382706 2.131167 17 6 0 -2.510661 -1.188667 -1.247627 18 1 0 -3.602097 -1.128130 -1.320741 19 1 0 -2.098743 -0.258344 -1.648772 20 6 0 -1.957902 -2.396926 -1.987426 21 1 0 -2.363361 -3.333540 -1.593357 22 1 0 -2.239502 -2.332279 -3.043801 23 1 0 -0.867897 -2.430112 -1.917747 24 8 0 -0.719329 1.597372 0.149586 25 6 0 -1.877004 2.373840 0.570612 26 1 0 -2.682650 1.644949 0.697093 27 1 0 -2.154531 3.037826 -0.254905 28 6 0 0.283434 2.346619 -0.607477 29 1 0 1.244517 1.884371 -0.378624 30 1 0 0.299093 3.369043 -0.220224 31 6 0 -0.006455 2.301410 -2.097503 32 1 0 0.750459 2.885156 -2.631417 33 1 0 0.040529 1.272821 -2.466367 34 1 0 -0.986666 2.724401 -2.340727 35 6 0 -1.622968 3.133841 1.862634 36 1 0 -2.529170 3.680628 2.144050 37 1 0 -1.366799 2.440639 2.668190 38 1 0 -0.814217 3.862471 1.753692 39 6 0 5.064880 -2.015505 -0.938109 40 1 0 5.291405 -1.834549 -1.999910 41 1 0 6.038982 -2.099731 -0.435509 42 1 0 4.604844 -3.011922 -0.892092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.410161 0.000000 3 Cl 2.361521 2.622455 0.000000 4 Cl 2.311430 5.622404 4.213094 0.000000 5 C 4.516676 2.132818 3.714712 5.388757 0.000000 6 H 5.472423 2.732396 4.692223 6.048323 1.099830 7 H 4.874069 2.758612 4.104420 5.999147 1.102526 8 H 3.878992 2.785289 3.673897 4.472152 1.100960 9 O 2.047296 6.040185 3.525172 3.413976 6.455648 10 C 3.082087 7.104351 4.650846 3.521422 7.564027 11 H 3.878763 7.549011 5.019657 4.495410 8.251741 12 H 2.959553 6.770355 4.511122 2.846759 7.247313 13 C 3.929284 8.250266 5.869797 3.947179 8.403041 14 H 4.415080 8.713346 6.255990 4.812779 8.844887 15 H 4.835371 9.074384 6.718641 4.497455 9.286790 16 H 3.666581 8.055151 5.862699 3.329103 7.948847 17 C 3.083239 6.487948 3.911489 4.820461 7.039579 18 H 3.924363 7.565713 4.996837 5.374538 8.018643 19 H 3.003540 6.137274 3.724509 4.999491 6.501056 20 C 3.852855 6.381397 3.833334 5.659960 7.368708 21 H 4.355374 6.979771 4.439573 5.826792 8.074379 22 H 4.758255 6.991248 4.562727 6.673579 7.993096 23 H 3.535211 5.398152 2.935222 5.473032 6.558773 24 O 2.032348 5.025314 3.458481 3.600333 4.466047 25 C 3.032531 6.435373 4.852270 3.952019 5.661781 26 H 2.955793 6.915114 5.003939 3.741754 6.394594 27 H 3.899015 6.960530 5.429828 5.038703 6.147807 28 C 3.104320 4.578929 3.631912 4.757127 3.775384 29 H 3.021904 3.531176 3.017347 4.637690 2.727342 30 H 3.886098 5.242790 4.620112 5.150224 4.015863 31 C 3.957265 5.149537 4.030463 5.943213 4.732152 32 H 4.869839 5.221337 4.604491 6.808062 4.684391 33 H 3.709093 4.801638 3.386521 5.910844 4.856735 34 H 4.428964 6.211727 4.872940 6.320024 5.740339 35 C 3.751399 6.853962 5.674832 3.854030 5.705418 36 H 4.658207 7.947749 6.685938 4.560947 6.774274 37 H 3.396546 6.598733 5.450559 2.937243 5.527710 38 H 4.259359 6.647518 5.861155 4.472368 5.225588 39 C 6.054994 2.114482 3.879627 7.275068 4.081382 40 H 6.600928 2.722833 4.321034 8.053825 4.552449 41 H 6.862932 2.738861 4.818630 7.846701 4.408643 42 H 6.006095 2.740059 3.811698 7.189138 4.837180 6 7 8 9 10 6 H 0.000000 7 H 1.746155 0.000000 8 H 1.749283 1.762383 0.000000 9 O 7.454823 6.710489 5.897523 0.000000 10 C 8.493687 7.937253 6.923425 1.462354 0.000000 11 H 9.199688 8.623519 7.707817 2.077417 1.093856 12 H 8.094726 7.758207 6.571491 2.045014 1.090890 13 C 9.315986 8.698607 7.642079 2.463434 1.518967 14 H 9.811029 9.017425 8.128428 2.745454 2.180792 15 H 10.159762 9.650871 8.503871 3.401411 2.146948 16 H 8.811791 8.241336 7.097227 2.747133 2.156544 17 C 8.104112 7.119938 6.638939 1.453696 2.460859 18 H 9.080823 8.062565 7.556505 2.074026 2.570427 19 H 7.589060 6.434702 6.144534 2.034245 3.316433 20 C 8.417961 7.505246 7.151797 2.474283 3.208948 21 H 9.085703 8.320042 7.816447 2.781648 3.001287 22 H 9.061362 8.009314 7.858700 3.405123 4.148634 23 H 7.584992 6.740263 6.448243 2.742385 3.658054 24 O 5.458182 4.379933 3.820657 3.130005 4.354757 25 C 6.568270 5.520159 4.895034 3.593245 4.544593 26 H 7.327143 6.362817 5.612886 2.929053 3.678855 27 H 7.068238 5.817836 5.497086 4.243653 5.271123 28 C 4.766599 3.370469 3.378566 4.358680 5.692601 29 H 3.760021 2.412778 2.449711 4.610028 5.928590 30 H 4.858203 3.494740 3.529169 5.186233 6.429833 31 C 5.750576 4.151957 4.605484 4.675841 6.104348 32 H 5.614898 3.899804 4.753519 5.726533 7.166522 33 H 5.926562 4.416391 4.828830 4.213637 5.672860 34 H 6.742869 5.153304 5.510706 4.785847 6.143565 35 C 6.429794 5.638368 4.775857 4.672334 5.388148 36 H 7.465747 6.671563 5.838238 5.268011 5.815544 37 H 6.192283 5.671945 4.505295 4.477719 5.016684 38 H 5.861946 5.039420 4.340041 5.459585 6.306388 39 C 4.363361 4.596815 4.848109 7.347354 8.304351 40 H 4.876322 4.831049 5.422443 7.778098 8.830936 41 H 4.418677 5.000908 5.215560 8.263616 9.161111 42 H 5.204557 5.424048 5.451520 7.078356 7.910978 11 12 13 14 15 11 H 0.000000 12 H 1.777243 0.000000 13 C 2.182257 2.160053 0.000000 14 H 2.566536 3.081854 1.094890 0.000000 15 H 2.497861 2.517400 1.094796 1.768587 0.000000 16 H 3.080651 2.464137 1.093124 1.785345 1.769311 17 C 2.535923 3.302985 3.242195 3.035386 4.158838 18 H 2.526494 3.605319 2.899466 2.366562 3.740314 19 H 3.579977 4.069666 3.923049 3.639443 4.939472 20 C 2.827972 3.868764 4.324567 4.213851 5.051517 21 H 2.291256 3.601119 4.184381 4.172664 4.702090 22 H 3.697617 4.903554 5.086687 4.773732 5.807216 23 H 3.424111 4.066690 4.939564 4.993421 5.696874 24 O 5.187734 4.570145 4.692198 4.812997 5.740792 25 C 5.458985 4.878370 4.391574 4.373849 5.409729 26 H 4.589406 4.128888 3.352094 3.292420 4.370210 27 H 6.084853 5.749896 5.052003 4.813416 6.085784 28 C 6.435044 5.897355 6.119861 6.166601 7.180619 29 H 6.643484 5.970492 6.558277 6.744506 7.579020 30 H 7.253780 6.607628 6.667068 6.702628 7.709262 31 C 6.658660 6.516954 6.568629 6.398050 7.659643 32 H 7.700990 7.540223 7.660468 7.489077 8.750727 33 H 6.085324 6.109864 6.336229 6.176311 7.405718 34 H 6.688592 6.697028 6.390670 6.058677 7.482281 35 C 6.414036 5.490756 5.081320 5.248717 5.959442 36 H 6.833974 5.994838 5.224063 5.288222 6.017792 37 H 6.090522 4.918829 4.781540 5.172344 5.566256 38 H 7.315592 6.362764 6.122000 6.283491 7.019473 39 C 8.517384 7.951931 9.627276 10.090963 10.369147 40 H 8.990119 8.594016 10.149684 10.514196 10.939853 41 H 9.406606 8.722055 10.470709 10.994094 11.178720 42 H 8.011130 7.533981 9.311641 9.803011 9.980424 16 17 18 19 20 16 H 0.000000 17 C 3.737602 0.000000 18 H 3.543230 1.095557 0.000000 19 H 4.184932 1.093661 1.767542 0.000000 20 C 4.975407 1.520768 2.181213 2.169806 0.000000 21 H 4.991145 2.177546 2.544135 3.087058 1.094044 22 H 5.771203 2.146536 2.505110 2.503423 1.095174 23 H 5.451739 2.165391 3.086653 2.510758 1.092734 24 O 4.231245 3.594871 4.230908 2.929260 4.696308 25 C 3.753382 4.049565 4.337852 3.450106 5.413901 26 H 2.761658 3.441060 3.550635 3.076777 4.905982 27 H 4.517391 4.356096 4.537251 3.579206 5.707611 28 C 5.689531 4.551374 5.261176 3.680339 5.424856 29 H 6.148712 4.929512 5.783807 4.169160 5.583300 30 H 6.095655 5.451880 6.054337 4.576932 6.439211 31 C 6.338108 4.378810 5.029289 3.336371 5.088676 32 H 7.409402 5.398686 6.063752 4.354898 5.970790 33 H 6.271424 3.748710 4.510627 2.754890 4.205967 34 H 6.171221 4.339301 4.766849 3.257651 5.224569 35 C 4.192818 5.398685 5.675846 4.905431 6.747186 36 H 4.285318 5.934126 6.023297 5.485095 7.371032 37 H 3.824725 5.460211 5.800365 5.143579 6.739896 38 H 5.256165 6.115540 6.490802 5.496170 7.381330 39 C 9.606486 7.626813 8.720684 7.410138 7.110978 40 H 10.172525 7.864816 8.947329 7.564523 7.271099 41 H 10.398548 8.636316 9.730265 8.431209 8.151499 42 H 9.392712 7.353983 8.431269 7.286483 6.681887 21 22 23 24 25 21 H 0.000000 22 H 1.766820 0.000000 23 H 1.777027 1.777321 0.000000 24 O 5.482207 5.286853 4.529522 0.000000 25 C 6.123193 5.944994 5.503470 1.456152 0.000000 26 H 5.489395 5.478048 5.170767 2.038788 1.093776 27 H 6.513783 6.051710 5.858226 2.073241 1.095160 28 C 6.343633 5.847475 5.085226 1.462890 2.460920 29 H 6.459021 6.084546 5.044398 2.053793 3.299170 30 H 7.341579 6.849973 6.154156 2.076718 2.520168 31 C 6.128771 5.230015 4.812659 2.460339 3.259300 32 H 7.031758 6.027567 5.601827 3.398918 4.173487 33 H 5.268719 4.304501 3.852004 2.743343 3.756650 34 H 6.257197 5.256799 5.173202 2.746511 3.064554 35 C 7.370147 7.371003 6.768971 2.472212 1.520347 36 H 7.949482 7.946871 7.523241 3.404903 2.146793 37 H 7.245347 7.494611 6.708496 2.733803 2.159769 38 H 8.086109 7.963812 7.285529 2.777198 2.178352 39 C 7.572669 7.608435 6.027389 6.906014 8.350589 40 H 7.810743 7.619187 6.188574 7.247575 8.700817 41 H 8.571013 8.682774 7.071856 7.725650 9.148112 42 H 7.010783 7.206721 5.598335 7.118813 8.553379 26 27 28 29 30 26 H 0.000000 27 H 1.767856 0.000000 28 C 3.315403 2.558466 0.000000 29 H 4.078864 3.591559 1.090746 0.000000 30 H 3.564374 2.476122 1.093417 1.767249 0.000000 31 C 3.924631 2.924331 1.518636 2.166424 2.181141 32 H 4.939973 3.756340 2.145803 2.514108 2.500346 33 H 4.190664 3.581075 2.160443 2.486413 3.083206 34 H 3.642791 2.410975 2.181749 3.087665 2.562279 35 C 2.167535 2.185349 3.218001 3.847971 2.843930 36 H 2.502245 2.511679 4.154663 4.881715 3.699453 37 H 2.499961 3.085715 3.669073 4.051109 3.461223 38 H 3.086235 2.551655 3.012933 3.563431 2.319327 39 C 8.723361 8.838711 6.480715 5.487916 7.226440 40 H 9.108583 9.067913 6.670893 5.730291 7.427505 41 H 9.558884 9.672682 7.275021 6.234035 7.930962 42 H 8.793152 9.093658 6.889815 5.960632 7.727070 31 32 33 34 35 31 C 0.000000 32 H 1.094871 0.000000 33 H 1.093738 1.769425 0.000000 34 H 1.094940 1.768600 1.782695 0.000000 35 C 4.357607 5.088368 4.997086 4.270921 0.000000 36 H 5.124169 5.847549 5.801451 4.838069 1.095159 37 H 4.957998 5.724178 5.450509 5.031329 1.093193 38 H 4.233331 4.757367 5.024517 4.253141 1.094006 39 C 6.760058 6.745220 6.196189 7.813786 8.893100 40 H 6.721830 6.579864 6.119235 7.766232 9.349476 41 H 7.660259 7.592074 7.174952 8.732803 9.559143 42 H 7.137827 7.256518 6.455256 8.140573 9.173034 36 37 38 39 40 36 H 0.000000 37 H 1.778595 0.000000 38 H 1.768194 1.778555 0.000000 39 C 9.980743 8.615631 8.738431 0.000000 40 H 10.428374 9.186951 9.155555 1.100672 0.000000 41 H 10.652694 9.224614 9.343810 1.099353 1.754008 42 H 10.242194 8.835528 9.144598 1.098452 1.756370 41 42 41 H 0.000000 42 H 1.759919 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 0.430155 -0.085596 -0.547747 2 12 0 -3.973420 -0.319556 -0.490262 3 17 0 -1.564604 -1.165669 0.108879 4 17 0 1.147832 0.456619 -2.676984 5 6 0 -3.679159 1.784071 -0.682812 6 1 0 -4.464415 2.243159 -1.301065 7 1 0 -3.728452 2.317794 0.280657 8 1 0 -2.728909 2.082838 -1.151720 9 8 0 1.959196 -1.241613 0.171337 10 6 0 2.964602 -1.831743 -0.711491 11 1 0 3.133764 -2.862101 -0.385502 12 1 0 2.510269 -1.845445 -1.703174 13 6 0 4.244391 -1.013617 -0.719958 14 1 0 4.684558 -0.928007 0.278895 15 1 0 4.981090 -1.498311 -1.368746 16 1 0 4.051423 -0.013968 -1.117933 17 6 0 2.033258 -1.664548 1.560175 18 1 0 3.088939 -1.689581 1.851988 19 1 0 1.550530 -0.864173 2.128039 20 6 0 1.345511 -2.999369 1.800986 21 1 0 1.820512 -3.807402 1.236727 22 1 0 1.413606 -3.252987 2.864211 23 1 0 0.290559 -2.949207 1.520576 24 8 0 0.552436 1.500728 0.716794 25 6 0 1.770440 2.297335 0.764319 26 1 0 2.585132 1.589473 0.586684 27 1 0 1.880070 2.683127 1.783398 28 6 0 -0.579672 2.060575 1.455001 29 1 0 -1.476935 1.737766 0.925434 30 1 0 -0.518654 3.149991 1.384219 31 6 0 -0.588849 1.578398 2.895028 32 1 0 -1.436003 2.029044 3.422277 33 1 0 -0.707665 0.491867 2.934964 34 1 0 0.324333 1.858463 3.430338 35 6 0 1.775866 3.405600 -0.276437 36 1 0 2.719804 3.957109 -0.211683 37 1 0 1.683243 2.984963 -1.281204 38 1 0 0.961584 4.118361 -0.115925 39 6 0 -5.333136 -1.936194 -0.397047 40 1 0 -5.764274 -2.051023 0.609141 41 1 0 -6.189218 -1.818789 -1.076692 42 1 0 -4.873164 -2.903248 -0.641647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3611128 0.2115844 0.1901691 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 969.3890386262 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= 8709 LenP2D= 23376. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003947 0.000407 0.000645 Ang= -0.46 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977174128 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8709 LenP2D= 23376. 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 -0.000112494 0.000261482 0.000431251 2 12 -0.000173553 0.000445829 -0.000175509 3 17 -0.000037345 -0.000592822 -0.000467548 4 17 0.000060030 -0.000119409 0.000050630 5 6 0.000295590 0.000236158 -0.000429768 6 1 0.000055545 -0.000160776 0.000040783 7 1 -0.000147922 -0.000057964 0.000291675 8 1 0.000066429 -0.000001026 0.000071035 9 8 -0.000224622 -0.000053914 0.000611449 10 6 -0.000026811 0.000101324 -0.000227803 11 1 0.000030007 -0.000027446 0.000020443 12 1 0.000041298 0.000060191 0.000063044 13 6 0.000067696 0.000015741 -0.000221905 14 1 0.000000750 0.000016194 0.000061056 15 1 0.000020203 -0.000017935 0.000042440 16 1 -0.000017427 -0.000017085 0.000050957 17 6 0.000208680 0.000193652 -0.000571699 18 1 0.000077340 -0.000044084 0.000166578 19 1 -0.000031089 -0.000179668 -0.000044057 20 6 -0.000072128 -0.000114546 0.000121715 21 1 -0.000029793 -0.000028221 -0.000083124 22 1 0.000007709 -0.000009629 0.000002504 23 1 -0.000007367 0.000104088 0.000038992 24 8 -0.000297810 -0.000272359 -0.000513385 25 6 -0.000396560 0.000288117 0.000588888 26 1 0.000084742 0.000026660 -0.000147897 27 1 0.000135321 0.000102806 -0.000035135 28 6 0.000367487 -0.000357671 -0.000282003 29 1 -0.000104997 0.000054338 0.000494849 30 1 -0.000014984 0.000031500 -0.000012966 31 6 -0.000003098 0.000071462 -0.000167085 32 1 0.000010222 -0.000020598 -0.000016854 33 1 0.000048848 0.000060486 0.000053931 34 1 -0.000031625 0.000009324 0.000103354 35 6 0.000205098 -0.000110961 -0.000149613 36 1 -0.000037376 -0.000020619 0.000023348 37 1 -0.000078915 0.000122957 0.000116440 38 1 -0.000031526 0.000013358 -0.000078096 39 6 0.000301786 0.000305957 -0.000035908 40 1 -0.000145527 -0.000179776 0.000092214 41 1 -0.000046634 -0.000025110 0.000111392 42 1 -0.000015179 -0.000110004 0.000011388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611449 RMS 0.000195641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208502 RMS 0.000233723 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 15 16 17 18 19 DE= -7.34D-05 DEPred=-4.16D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 1.7089D+00 2.7975D-01 Trust test= 1.77D+00 RLast= 9.33D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00148 0.00388 0.00497 0.00503 0.00545 Eigenvalues --- 0.00598 0.00673 0.00757 0.00850 0.00946 Eigenvalues --- 0.01023 0.01119 0.01211 0.01347 0.01397 Eigenvalues --- 0.01778 0.02636 0.03075 0.03962 0.04159 Eigenvalues --- 0.04381 0.04449 0.04560 0.04599 0.05333 Eigenvalues --- 0.05366 0.05435 0.05516 0.05547 0.05562 Eigenvalues --- 0.05579 0.05673 0.05825 0.05838 0.05858 Eigenvalues --- 0.05880 0.06695 0.07499 0.07999 0.08367 Eigenvalues --- 0.09029 0.09474 0.09629 0.09718 0.09768 Eigenvalues --- 0.10885 0.11172 0.11252 0.11516 0.12222 Eigenvalues --- 0.12790 0.12903 0.13048 0.13235 0.13543 Eigenvalues --- 0.13844 0.13890 0.15092 0.15447 0.15689 Eigenvalues --- 0.15887 0.15983 0.15995 0.15998 0.16000 Eigenvalues --- 0.16002 0.16005 0.16013 0.16025 0.16058 Eigenvalues --- 0.16066 0.16257 0.16316 0.16677 0.19622 Eigenvalues --- 0.21259 0.21997 0.22198 0.22356 0.23117 Eigenvalues --- 0.24476 0.24879 0.26228 0.27815 0.29077 Eigenvalues --- 0.30377 0.30466 0.30736 0.31004 0.31578 Eigenvalues --- 0.32790 0.33662 0.33684 0.33754 0.33770 Eigenvalues --- 0.34190 0.34201 0.34221 0.34245 0.34254 Eigenvalues --- 0.34269 0.34272 0.34297 0.34306 0.34324 Eigenvalues --- 0.34366 0.34381 0.34383 0.34404 0.34425 Eigenvalues --- 0.34451 0.34498 0.34553 0.34582 0.36025 Eigenvalues --- 0.36552 0.36942 0.39028 0.42200 1.77368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.75559416D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48197 -0.26557 -0.59176 0.28146 0.09390 Iteration 1 RMS(Cart)= 0.02012075 RMS(Int)= 0.00012435 Iteration 2 RMS(Cart)= 0.00019706 RMS(Int)= 0.00008710 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46263 0.00044 0.00718 0.00161 0.00879 4.47141 R2 4.36797 0.00005 0.00097 0.00005 0.00102 4.36899 R3 3.86883 -0.00003 -0.00421 -0.00026 -0.00446 3.86436 R4 3.84058 0.00040 -0.00539 0.00100 -0.00440 3.83619 R5 4.03044 -0.00041 0.00019 -0.00025 -0.00007 4.03038 R6 3.99579 -0.00001 0.00021 -0.00013 0.00008 3.99588 R7 2.07838 0.00003 0.00063 -0.00008 0.00056 2.07893 R8 2.08347 -0.00019 -0.00045 -0.00035 -0.00096 2.08251 R9 2.08051 0.00017 -0.00027 0.00013 -0.00037 2.08014 R10 4.55949 0.00003 -0.00147 -0.00572 -0.00712 4.55237 R11 4.62928 -0.00001 -0.00188 0.00481 0.00304 4.63232 R12 2.76345 -0.00027 -0.00008 -0.00070 -0.00078 2.76267 R13 2.74709 0.00034 0.00074 0.00045 0.00119 2.74828 R14 2.06709 0.00001 -0.00005 -0.00001 -0.00006 2.06703 R15 2.06148 0.00005 0.00004 0.00009 0.00013 2.06161 R16 2.87043 -0.00008 -0.00026 -0.00013 -0.00039 2.87004 R17 2.06904 -0.00004 -0.00005 -0.00009 -0.00014 2.06890 R18 2.06887 0.00002 -0.00004 0.00011 0.00008 2.06894 R19 2.06570 0.00001 0.00022 -0.00004 0.00018 2.06588 R20 2.07030 -0.00009 0.00024 -0.00032 -0.00008 2.07022 R21 2.06672 -0.00015 -0.00028 -0.00004 -0.00032 2.06640 R22 2.87383 -0.00004 0.00004 0.00006 0.00010 2.87393 R23 2.06744 0.00000 0.00002 0.00003 0.00005 2.06750 R24 2.06958 0.00000 0.00004 -0.00006 -0.00001 2.06956 R25 2.06497 -0.00001 0.00019 -0.00016 0.00003 2.06500 R26 2.75173 0.00041 0.00047 0.00021 0.00068 2.75241 R27 2.76446 0.00038 0.00036 0.00019 0.00055 2.76501 R28 2.06694 -0.00010 -0.00005 -0.00013 -0.00018 2.06676 R29 2.06955 0.00005 0.00015 0.00006 0.00021 2.06976 R30 2.87304 -0.00006 -0.00009 -0.00005 -0.00014 2.87290 R31 2.06121 -0.00003 0.00020 -0.00025 -0.00005 2.06116 R32 2.06626 0.00003 0.00012 0.00004 0.00016 2.06642 R33 2.86981 0.00001 -0.00038 -0.00008 -0.00047 2.86934 R34 2.06901 0.00001 0.00013 -0.00003 0.00010 2.06911 R35 2.06686 -0.00008 -0.00007 -0.00010 -0.00017 2.06670 R36 2.06914 0.00001 0.00019 -0.00005 0.00014 2.06928 R37 2.06955 0.00003 0.00001 0.00008 0.00009 2.06964 R38 2.06584 -0.00001 0.00037 -0.00028 0.00009 2.06593 R39 2.06737 -0.00001 0.00018 -0.00016 0.00002 2.06739 R40 2.07997 -0.00015 0.00011 -0.00015 -0.00004 2.07993 R41 2.07748 0.00001 0.00004 -0.00010 -0.00007 2.07741 R42 2.07577 0.00011 -0.00001 0.00015 0.00013 2.07591 A1 2.24682 0.00003 -0.00884 0.00190 -0.00693 2.23989 A2 1.84934 -0.00081 0.00063 -0.00326 -0.00265 1.84669 A3 1.80782 0.00072 0.00302 0.00022 0.00323 1.81105 A4 1.79683 0.00008 0.00352 0.00009 0.00358 1.80041 A5 1.95130 0.00012 0.00279 -0.00057 0.00220 1.95349 A6 1.74900 -0.00038 0.00089 0.00140 0.00227 1.75127 A7 2.58072 -0.00032 -0.00068 -0.00307 -0.00375 2.57697 A8 1.94330 -0.00014 -0.00495 -0.00431 -0.00925 1.93405 A9 1.97404 0.00003 0.00417 0.00274 0.00702 1.98106 A10 2.00997 0.00000 0.00110 0.00184 0.00294 2.01291 A11 1.83097 0.00014 -0.00141 0.00070 -0.00071 1.83026 A12 1.83750 -0.00002 0.00050 -0.00116 -0.00064 1.83685 A13 1.85398 0.00000 0.00029 0.00001 0.00013 1.85411 A14 1.64630 0.00005 -0.00344 -0.00311 -0.00641 1.63990 A15 1.61256 -0.00002 -0.00314 -0.00834 -0.01142 1.60114 A16 2.12858 0.00021 0.00238 0.00130 0.00378 2.13236 A17 2.13873 -0.00018 -0.00393 -0.00089 -0.00473 2.13401 A18 2.00902 -0.00003 0.00125 -0.00022 0.00113 2.01015 A19 1.88234 0.00001 0.00006 -0.00019 -0.00013 1.88221 A20 1.84162 -0.00002 -0.00093 0.00006 -0.00087 1.84076 A21 1.94473 -0.00001 0.00049 -0.00003 0.00046 1.94519 A22 1.90021 0.00001 0.00006 0.00040 0.00046 1.90067 A23 1.95919 0.00001 0.00070 -0.00032 0.00038 1.95958 A24 1.93114 -0.00001 -0.00047 0.00011 -0.00036 1.93078 A25 1.95600 0.00008 0.00167 -0.00006 0.00161 1.95760 A26 1.90901 -0.00005 -0.00105 0.00004 -0.00101 1.90800 A27 1.92394 0.00002 0.00005 0.00015 0.00019 1.92413 A28 1.88045 0.00000 -0.00004 0.00016 0.00013 1.88057 A29 1.90880 -0.00003 0.00002 0.00009 0.00011 1.90890 A30 1.88378 -0.00002 -0.00075 -0.00039 -0.00114 1.88265 A31 1.88622 -0.00011 0.00169 -0.00251 -0.00082 1.88540 A32 1.83450 0.00011 -0.00039 0.00117 0.00077 1.83528 A33 1.96450 -0.00003 -0.00128 0.00057 -0.00071 1.96379 A34 1.87941 0.00003 0.00056 0.00006 0.00062 1.88003 A35 1.95362 0.00006 0.00022 0.00014 0.00036 1.95398 A36 1.93962 -0.00006 -0.00070 0.00054 -0.00016 1.93946 A37 1.95008 0.00012 -0.00027 0.00073 0.00046 1.95054 A38 1.90591 0.00001 0.00017 0.00023 0.00040 1.90630 A39 1.93443 -0.00017 0.00008 -0.00138 -0.00130 1.93314 A40 1.87830 -0.00006 0.00024 -0.00032 -0.00008 1.87821 A41 1.89728 0.00006 -0.00064 0.00090 0.00026 1.89754 A42 1.89630 0.00004 0.00044 -0.00015 0.00029 1.89659 A43 2.09167 -0.00022 0.00123 0.00333 0.00451 2.09618 A44 2.17260 0.00121 -0.00527 -0.00236 -0.00764 2.16495 A45 2.00588 -0.00100 0.00296 -0.00187 0.00105 2.00694 A46 1.83763 -0.00008 0.00024 -0.00036 -0.00012 1.83751 A47 1.88264 -0.00008 -0.00088 -0.00137 -0.00225 1.88040 A48 1.95997 0.00012 -0.00018 0.00106 0.00088 1.96085 A49 1.88025 0.00003 -0.00004 0.00016 0.00012 1.88037 A50 1.93684 0.00013 0.00060 0.00175 0.00235 1.93919 A51 1.96043 -0.00011 0.00022 -0.00128 -0.00106 1.95937 A52 1.85287 0.00075 0.00249 -0.00102 0.00147 1.85434 A53 1.88120 -0.00017 -0.00130 0.00041 -0.00089 1.88031 A54 1.94085 -0.00035 -0.00091 -0.00001 -0.00092 1.93994 A55 1.88530 -0.00052 0.00009 -0.00058 -0.00049 1.88481 A56 1.94061 0.00016 0.00117 0.00123 0.00241 1.94302 A57 1.95850 0.00015 -0.00139 -0.00011 -0.00150 1.95700 A58 0.74163 -0.00001 0.00020 -0.00001 0.00009 0.74172 A59 2.54318 -0.00037 0.00068 -0.00670 -0.00643 2.53675 A60 2.48225 -0.00002 -0.00033 0.00970 0.00846 2.49071 A61 1.90776 0.00005 -0.00050 0.00059 0.00009 1.90785 A62 1.92911 -0.00004 0.00068 -0.00028 0.00040 1.92951 A63 1.95771 -0.00015 -0.00017 -0.00124 -0.00141 1.95631 A64 1.88310 -0.00001 -0.00046 0.00026 -0.00020 1.88290 A65 1.88031 0.00006 0.00030 0.00042 0.00072 1.88103 A66 1.90376 0.00009 0.00013 0.00031 0.00045 1.90421 A67 1.90678 -0.00005 -0.00037 -0.00033 -0.00071 1.90607 A68 1.92665 0.00026 0.00100 0.00064 0.00164 1.92829 A69 1.95178 -0.00012 -0.00081 0.00007 -0.00074 1.95104 A70 1.89773 -0.00012 -0.00040 -0.00047 -0.00086 1.89687 A71 1.88049 0.00004 0.00040 -0.00025 0.00015 1.88064 A72 1.89914 -0.00002 0.00017 0.00030 0.00047 1.89961 A73 1.95190 0.00015 -0.00073 -0.00086 -0.00159 1.95032 A74 1.97343 -0.00008 0.00130 0.00119 0.00250 1.97594 A75 1.97578 -0.00004 -0.00080 -0.00021 -0.00100 1.97479 A76 1.84551 0.00014 -0.00004 0.00078 0.00074 1.84625 A77 1.85016 -0.00012 0.00011 -0.00066 -0.00055 1.84960 A78 1.85713 -0.00005 0.00013 -0.00026 -0.00011 1.85702 D1 2.10953 -0.00021 0.00448 0.00575 0.01022 2.11974 D2 -0.90040 -0.00015 0.00453 0.00392 0.00845 -0.89195 D3 -0.28476 0.00022 0.01255 0.00547 0.01802 -0.26675 D4 2.98849 0.00028 0.01260 0.00364 0.01625 3.00475 D5 -2.29853 0.00020 0.00820 0.00557 0.01376 -2.28477 D6 0.97472 0.00026 0.00826 0.00374 0.01200 0.98672 D7 2.97054 -0.00076 0.00148 -0.00424 -0.00277 2.96777 D8 -0.35286 -0.00091 -0.00585 -0.01060 -0.01642 -0.36928 D9 -0.83121 0.00009 -0.00552 -0.00187 -0.00742 -0.83864 D10 2.12857 -0.00006 -0.01286 -0.00823 -0.02107 2.10750 D11 1.06247 0.00003 -0.00028 -0.00127 -0.00157 1.06090 D12 -2.26093 -0.00012 -0.00762 -0.00763 -0.01522 -2.27615 D13 -0.54608 0.00004 0.00829 -0.00468 0.00365 -0.54243 D14 1.51058 0.00014 0.00593 -0.00493 0.00101 1.51159 D15 -2.63607 0.00017 0.01066 -0.00117 0.00945 -2.62662 D16 -1.41731 -0.00016 -0.00774 -0.01265 -0.02040 -1.43770 D17 0.66363 0.00006 -0.00743 -0.01141 -0.01883 0.64480 D18 2.77729 -0.00009 -0.00680 -0.01102 -0.01784 2.75945 D19 1.39314 0.00005 -0.00117 -0.00798 -0.00911 1.38402 D20 -2.76885 -0.00001 -0.00575 -0.01124 -0.01695 -2.78580 D21 -0.82816 0.00003 -0.00567 -0.01225 -0.01791 -0.84608 D22 -1.38987 -0.00007 -0.00097 0.00439 0.00350 -1.38637 D23 2.74591 0.00013 0.00428 0.00958 0.01389 2.75980 D24 0.80980 -0.00002 0.00553 0.00928 0.01490 0.82470 D25 0.48999 0.00003 0.00259 0.00548 0.00818 0.49817 D26 2.55698 0.00016 0.00028 0.02622 0.02652 2.58350 D27 -0.48970 0.00006 -0.00270 -0.00529 -0.00805 -0.49774 D28 -2.68938 0.00068 -0.00390 0.00998 0.00623 -2.68315 D29 -2.38960 0.00007 0.00490 -0.00027 0.00463 -2.38496 D30 -0.36084 0.00008 0.00454 0.00013 0.00467 -0.35617 D31 1.73593 0.00006 0.00367 0.00028 0.00395 1.73987 D32 0.62947 0.00000 0.00446 0.00138 0.00585 0.63531 D33 2.65823 0.00001 0.00410 0.00177 0.00588 2.66411 D34 -1.52820 -0.00001 0.00323 0.00192 0.00516 -1.52304 D35 -2.53680 -0.00002 0.00389 0.00292 0.00681 -2.53000 D36 -0.53361 0.00003 0.00509 0.00243 0.00752 -0.52609 D37 1.57996 0.00000 0.00325 0.00417 0.00743 1.58739 D38 0.72811 0.00003 0.00384 0.00109 0.00493 0.73304 D39 2.73130 0.00007 0.00505 0.00060 0.00564 2.73695 D40 -1.43831 0.00004 0.00321 0.00234 0.00555 -1.43276 D41 1.03131 0.00001 0.00630 -0.00192 0.00438 1.03569 D42 3.11555 0.00003 0.00661 -0.00173 0.00488 3.12042 D43 -1.09903 -0.00002 0.00509 -0.00210 0.00299 -1.09604 D44 -1.08207 0.00000 0.00539 -0.00144 0.00395 -1.07811 D45 1.00217 0.00002 0.00570 -0.00125 0.00445 1.00662 D46 3.07078 -0.00003 0.00417 -0.00161 0.00257 3.07334 D47 3.07444 -0.00002 0.00516 -0.00180 0.00335 3.07779 D48 -1.12451 0.00000 0.00547 -0.00161 0.00385 -1.12065 D49 0.94410 -0.00005 0.00394 -0.00198 0.00197 0.94606 D50 1.08865 -0.00004 -0.00047 -0.00055 -0.00102 1.08763 D51 -3.11872 -0.00003 -0.00023 -0.00035 -0.00058 -3.11930 D52 -1.03027 -0.00008 0.00047 -0.00124 -0.00077 -1.03104 D53 -1.04004 0.00007 -0.00191 0.00222 0.00031 -1.03973 D54 1.03578 0.00008 -0.00166 0.00242 0.00075 1.03653 D55 3.12422 0.00004 -0.00096 0.00153 0.00056 3.12479 D56 3.14100 0.00003 -0.00228 0.00167 -0.00061 3.14039 D57 -1.06637 0.00004 -0.00204 0.00187 -0.00017 -1.06654 D58 1.02208 0.00000 -0.00134 0.00098 -0.00036 1.02172 D59 -0.59565 -0.00004 -0.00561 -0.00381 -0.00948 -0.60513 D60 -2.59971 0.00000 -0.00528 -0.00320 -0.00855 -2.60826 D61 1.51400 0.00013 -0.00482 -0.00130 -0.00619 1.50781 D62 2.71105 -0.00012 0.00176 0.00209 0.00392 2.71496 D63 0.70699 -0.00008 0.00209 0.00269 0.00484 0.71183 D64 -1.46249 0.00005 0.00255 0.00459 0.00720 -1.45529 D65 -0.36294 -0.00061 -0.00463 0.00300 -0.00166 -0.36460 D66 -2.37956 -0.00031 -0.00535 0.00399 -0.00140 -2.38095 D67 1.75010 -0.00016 -0.00215 0.00386 0.00166 1.75176 D68 2.60484 -0.00070 -0.01176 -0.00258 -0.01430 2.59054 D69 0.58822 -0.00039 -0.01247 -0.00160 -0.01403 0.57418 D70 -1.56531 -0.00024 -0.00928 -0.00173 -0.01097 -1.57628 D71 -3.11991 -0.00007 0.00736 -0.00229 0.00507 -3.11484 D72 -1.03393 -0.00009 0.00726 -0.00269 0.00457 -1.02936 D73 1.08311 -0.00001 0.00762 -0.00181 0.00580 1.08891 D74 -1.06840 -0.00001 0.00795 -0.00090 0.00705 -1.06135 D75 1.01758 -0.00003 0.00784 -0.00129 0.00655 1.02413 D76 3.13462 0.00005 0.00820 -0.00042 0.00778 -3.14078 D77 1.03756 0.00004 0.00847 -0.00034 0.00813 1.04569 D78 3.12354 0.00002 0.00837 -0.00073 0.00763 3.13117 D79 -1.04261 0.00010 0.00873 0.00014 0.00887 -1.03374 D80 -2.55071 0.00023 0.00802 -0.01120 -0.00341 -2.55412 D81 -1.22674 -0.00016 0.00634 -0.00613 0.00043 -1.22631 D82 -0.53687 0.00016 0.00780 -0.01151 -0.00394 -0.54081 D83 0.78710 -0.00023 0.00611 -0.00644 -0.00010 0.78700 D84 1.61928 0.00010 0.00688 -0.01125 -0.00460 1.61468 D85 2.94325 -0.00029 0.00520 -0.00619 -0.00076 2.94249 D86 3.12401 -0.00039 0.00080 -0.00009 0.00071 3.12472 D87 -1.08906 -0.00039 0.00033 0.00043 0.00076 -1.08830 D88 1.03969 -0.00041 0.00087 -0.00023 0.00064 1.04033 D89 -1.09842 0.00042 0.00409 -0.00058 0.00351 -1.09491 D90 0.97169 0.00042 0.00362 -0.00006 0.00356 0.97525 D91 3.10044 0.00040 0.00416 -0.00072 0.00344 3.10388 D92 1.01534 -0.00003 0.00407 -0.00053 0.00354 1.01888 D93 3.08545 -0.00003 0.00360 -0.00001 0.00359 3.08904 D94 -1.06898 -0.00005 0.00414 -0.00067 0.00347 -1.06551 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.067946 0.001800 NO RMS Displacement 0.020142 0.001200 NO Predicted change in Energy=-3.519862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.452950 -0.287823 0.852835 2 12 0 3.833838 -0.485990 -0.134056 3 17 0 1.311275 -1.140624 -0.473439 4 17 0 -0.698715 -0.389070 3.149474 5 6 0 3.700605 1.459831 0.728959 6 1 0 4.616942 1.703613 1.286785 7 1 0 3.600620 2.265348 -0.016419 8 1 0 2.878380 1.601263 1.447026 9 8 0 -2.154258 -1.188269 0.162544 10 6 0 -3.012892 -1.996452 1.026753 11 1 0 -3.296772 -2.895010 0.471360 12 1 0 -2.385708 -2.286267 1.871050 13 6 0 -4.220714 -1.208516 1.503149 14 1 0 -4.834347 -0.849658 0.670507 15 1 0 -4.849115 -1.851403 2.128029 16 1 0 -3.901639 -0.357994 2.111366 17 6 0 -2.508276 -1.201447 -1.247973 18 1 0 -3.598855 -1.131125 -1.324431 19 1 0 -2.085850 -0.279652 -1.657336 20 6 0 -1.964999 -2.422710 -1.973409 21 1 0 -2.380250 -3.351490 -1.571006 22 1 0 -2.242394 -2.366695 -3.031381 23 1 0 -0.875573 -2.464494 -1.899222 24 8 0 -0.723755 1.594952 0.143740 25 6 0 -1.878253 2.375806 0.566625 26 1 0 -2.688380 1.650889 0.686316 27 1 0 -2.148368 3.045069 -0.257233 28 6 0 0.288948 2.343015 -0.601738 29 1 0 1.247569 1.881471 -0.361540 30 1 0 0.299936 3.365578 -0.214452 31 6 0 0.013765 2.299671 -2.094354 32 1 0 0.777642 2.881556 -2.620438 33 1 0 0.061242 1.271415 -2.463820 34 1 0 -0.963094 2.725962 -2.345509 35 6 0 -1.622939 3.130268 1.861551 36 1 0 -2.529186 3.675784 2.145459 37 1 0 -1.366510 2.434930 2.665247 38 1 0 -0.814539 3.859508 1.753985 39 6 0 5.064993 -1.991671 -0.963759 40 1 0 5.278996 -1.803502 -2.026880 41 1 0 6.044515 -2.070760 -0.471031 42 1 0 4.613486 -2.992103 -0.918726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.403382 0.000000 3 Cl 2.366170 2.628127 0.000000 4 Cl 2.311970 5.597767 4.210748 0.000000 5 C 4.507954 2.132783 3.730553 5.350826 0.000000 6 H 5.464241 2.725142 4.702713 6.008755 1.100124 7 H 4.868851 2.763709 4.129239 5.962641 1.102018 8 H 3.875495 2.787354 3.696207 4.433437 1.100762 9 O 2.044934 6.036427 3.523728 3.417466 6.450789 10 C 3.082688 7.106805 4.656333 3.527753 7.556825 11 H 3.876890 7.550861 5.020419 4.494656 8.245864 12 H 2.960760 6.778215 4.525131 2.842476 7.237460 13 C 3.932764 8.250957 5.874897 3.973205 8.394447 14 H 4.421035 8.713037 6.257951 4.843643 8.842090 15 H 4.837062 9.076070 6.724823 4.517476 9.274663 16 H 3.671823 8.055799 5.870963 3.367099 7.937862 17 C 3.077738 6.478819 3.897765 4.824107 7.038527 18 H 3.917699 7.555006 4.983338 5.383055 8.013213 19 H 2.994560 6.116017 3.699101 5.004152 6.496404 20 C 3.851194 6.384404 3.824608 5.655361 7.380785 21 H 4.356094 6.992196 4.440713 5.821205 8.087982 22 H 4.755097 6.989430 4.546963 6.670600 8.006353 23 H 3.534166 5.404520 2.927079 5.461502 6.576402 24 O 2.030022 5.017882 3.464915 3.601584 4.464941 25 C 3.034522 6.427193 4.860052 3.963200 5.655884 26 H 2.963694 6.912206 5.013464 3.766610 6.391983 27 H 3.900623 6.947685 5.434694 5.049797 6.139710 28 C 3.096369 4.559412 3.632817 4.744614 3.766985 29 H 3.012027 3.513603 3.024838 4.612006 2.717417 30 H 3.879855 5.227763 4.625553 5.139132 4.010791 31 C 3.949540 5.118167 4.018274 5.935881 4.719027 32 H 4.860344 5.182933 4.590458 6.794741 4.667277 33 H 3.700786 4.769565 3.367808 5.902865 4.845029 34 H 4.424088 6.182048 4.860853 6.322038 5.727611 35 C 3.750964 6.843697 5.683513 3.859880 5.693263 36 H 4.657447 7.937545 6.693695 4.569651 6.762190 37 H 3.396000 6.588740 5.459531 2.942007 5.511414 38 H 4.259480 6.637429 5.872124 4.473390 5.214946 39 C 6.053990 2.114527 3.880089 7.259982 4.079180 40 H 6.591300 2.721599 4.312238 8.032950 4.553604 41 H 6.866479 2.740829 4.823766 7.836281 4.404426 42 H 6.010019 2.739373 3.811935 7.179520 4.834039 6 7 8 9 10 6 H 0.000000 7 H 1.745507 0.000000 8 H 1.748928 1.761905 0.000000 9 O 7.448224 6.714024 5.895661 0.000000 10 C 8.483658 7.936604 6.915726 1.461940 0.000000 11 H 9.189076 8.627934 7.700707 2.076938 1.093826 12 H 8.080694 7.753442 6.557691 2.044055 1.090958 13 C 9.307603 8.691955 7.635125 2.463305 1.518760 14 H 9.809478 9.017971 8.129954 2.748739 2.181685 15 H 10.146529 9.640763 8.491104 3.400755 2.146058 16 H 8.803203 8.227593 7.088631 2.746016 2.156572 17 C 8.101426 7.131200 6.643362 1.454325 2.461920 18 H 9.074883 8.067178 7.556553 2.073939 2.572977 19 H 7.584762 6.442482 6.149673 2.035246 3.318304 20 C 8.424806 7.535504 7.165895 2.474260 3.206360 21 H 9.092949 8.350834 7.828887 2.781330 2.997451 22 H 9.069975 8.042800 7.875477 3.405526 4.147191 23 H 7.595490 6.778839 6.466832 2.741289 3.653563 24 O 5.462728 4.378961 3.830661 3.129379 4.349488 25 C 6.569477 5.510916 4.899039 3.597511 4.540458 26 H 7.330148 6.357902 5.618715 2.936059 3.677541 27 H 7.067738 5.806619 5.500661 4.254103 5.273799 28 C 4.765175 3.363897 3.384197 4.361576 5.690791 29 H 3.755167 2.409008 2.451320 4.611984 5.925975 30 H 4.863371 3.484859 3.538600 5.186783 6.423923 31 C 5.742528 4.145422 4.608163 4.686111 6.112171 32 H 5.603050 3.889709 4.753579 5.736244 7.173919 33 H 5.916776 4.416433 4.831127 4.225668 5.684483 34 H 6.736138 5.144348 5.514090 4.799001 6.154268 35 C 6.426649 5.617867 4.771956 4.671048 5.376999 36 H 7.462836 6.651132 5.833799 5.266074 5.801702 37 H 6.183582 5.647342 4.494236 4.473438 5.003238 38 H 5.862350 5.016902 4.339533 5.459632 6.297134 39 C 4.349807 4.600440 4.847920 7.350618 8.319518 40 H 4.870169 4.838847 5.424334 7.773374 8.838399 41 H 4.401565 4.998113 5.214126 8.270434 9.180713 42 H 5.187874 5.429627 5.450356 7.086982 7.933337 11 12 13 14 15 11 H 0.000000 12 H 1.777565 0.000000 13 C 2.182320 2.159663 0.000000 14 H 2.566567 3.082367 1.094815 0.000000 15 H 2.498687 2.514661 1.094836 1.768639 0.000000 16 H 3.080898 2.464555 1.093217 1.785428 1.768688 17 C 2.538895 3.304567 3.240550 3.035610 4.159250 18 H 2.535234 3.607933 2.896188 2.363354 3.741849 19 H 3.582984 4.070126 3.925442 3.646641 4.943179 20 C 2.823753 3.869816 4.318446 4.206892 5.046416 21 H 2.284654 3.603121 4.174934 4.160065 4.693444 22 H 3.695947 4.905184 5.081052 4.766927 5.803450 23 H 3.415730 4.065369 4.933922 4.988297 5.690666 24 O 5.185317 4.561748 4.683604 4.811504 5.730040 25 C 5.459191 4.867644 4.383099 4.376402 5.397526 26 H 4.591465 4.122669 3.345364 3.295172 4.360431 27 H 6.093785 5.745351 5.048420 4.821211 6.079387 28 C 6.437844 5.890562 6.113998 6.169272 7.172479 29 H 6.645264 5.962819 6.551886 6.746399 7.569799 30 H 7.252697 6.595859 6.656483 6.701658 7.695247 31 C 6.672875 6.520179 6.571165 6.408348 7.662084 32 H 7.715489 7.542323 7.662651 7.499779 8.752670 33 H 6.103330 6.118477 6.342085 6.187871 7.412737 34 H 6.706425 6.702660 6.395653 6.071903 7.487722 35 C 6.406117 5.469987 5.069707 5.250861 5.941066 36 H 6.824012 5.970087 5.208667 5.288561 5.994345 37 H 6.078431 4.894815 4.771965 5.176235 5.548855 38 H 7.309591 6.344512 6.111449 6.285620 7.002301 39 C 8.531980 7.977209 9.639674 10.098116 10.385969 40 H 8.998688 8.612468 10.151828 10.510253 10.947337 41 H 9.424815 8.752168 10.488841 11.006537 11.201536 42 H 8.032057 7.567679 9.332189 9.817193 10.006234 16 17 18 19 20 16 H 0.000000 17 C 3.733367 0.000000 18 H 3.534701 1.095515 0.000000 19 H 4.184058 1.093493 1.767771 0.000000 20 C 4.969810 1.520819 2.181479 2.169610 0.000000 21 H 4.983524 2.177941 2.544763 3.087121 1.094072 22 H 5.765051 2.146867 2.506052 2.503649 1.095166 23 H 5.447866 2.164517 3.086183 2.509347 1.092749 24 O 4.217167 3.597392 4.225307 2.934845 4.707932 25 C 3.735502 4.060349 4.339945 3.469950 5.430014 26 H 2.745611 3.451048 3.551291 3.095599 4.918499 27 H 4.501673 4.375385 4.547902 3.608041 5.733716 28 C 5.676038 4.561282 5.263738 3.692199 5.447375 29 H 6.135537 4.939284 5.787117 4.178663 5.607557 30 H 6.076813 5.460031 6.054169 4.589291 6.459733 31 C 6.331007 4.397144 5.041246 3.354441 5.121623 32 H 7.401373 5.417733 6.077414 4.372686 6.006327 33 H 6.268311 3.767725 4.524015 2.768796 4.241782 34 H 6.165190 4.360816 4.781941 3.281445 5.258432 35 C 4.174070 5.405249 5.675755 4.921829 6.757181 36 H 4.261005 5.941650 6.024176 5.504840 7.380719 37 H 3.812361 5.462615 5.798073 5.154719 6.743293 38 H 5.238820 6.123215 6.491185 5.512348 7.394816 39 C 9.619032 7.619687 8.713947 7.385568 7.115193 40 H 10.173428 7.849253 8.930944 7.529917 7.270608 41 H 10.417693 8.631893 9.726551 8.409413 8.156797 42 H 9.414209 7.350806 8.430325 7.265263 6.686780 21 22 23 24 25 21 H 0.000000 22 H 1.766782 0.000000 23 H 1.777228 1.777512 0.000000 24 O 5.491049 5.299274 4.547070 0.000000 25 C 6.133790 5.964022 5.523973 1.456513 0.000000 26 H 5.496749 5.491917 5.187260 2.038939 1.093680 27 H 6.534197 6.082099 5.888245 2.071990 1.095270 28 C 6.363292 5.873008 5.113875 1.463182 2.462297 29 H 6.481340 6.111858 5.075393 2.055120 3.297972 30 H 7.358168 6.874408 6.181425 2.076382 2.516791 31 C 6.159612 5.267185 4.850389 2.459599 3.265936 32 H 7.065723 6.069071 5.642120 3.398562 4.179346 33 H 5.303702 4.343352 3.892738 2.742310 3.763631 34 H 6.288371 5.295487 5.210343 2.744600 3.072564 35 C 7.373545 7.385195 6.782577 2.473177 1.520274 36 H 7.950904 7.962002 7.536372 3.405337 2.146246 37 H 7.242664 7.501623 6.714147 2.734355 2.160924 38 H 8.093548 7.981485 7.303606 2.780170 2.177771 39 C 7.592726 7.603525 6.032327 6.899276 8.344195 40 H 7.827397 7.609041 6.191278 7.231466 8.684417 41 H 8.592257 8.678469 7.076890 7.721714 9.144339 42 H 7.033276 7.201217 5.600849 7.117306 8.553560 26 27 28 29 30 26 H 0.000000 27 H 1.767946 0.000000 28 C 3.317017 2.559702 0.000000 29 H 4.079567 3.591271 1.090721 0.000000 30 H 3.561120 2.469564 1.093502 1.766980 0.000000 31 C 3.931238 2.933505 1.518389 2.167904 2.179928 32 H 4.945955 3.764706 2.145693 2.514681 2.500250 33 H 4.198545 3.591274 2.160446 2.489804 3.082556 34 H 3.650254 2.422313 2.180595 3.088095 2.558468 35 C 2.169079 2.184624 3.216034 3.839459 2.839473 36 H 2.500928 2.513116 4.155147 4.875293 3.697206 37 H 2.505640 3.086172 3.663630 4.037471 3.454825 38 H 3.086939 2.547039 3.011124 3.555330 2.315333 39 C 8.723863 8.826126 6.459966 5.471437 7.208838 40 H 9.097985 9.044668 6.642681 5.710060 7.402386 41 H 9.563137 9.661302 7.254312 6.216334 7.913267 42 H 8.800613 9.088877 6.874998 5.949082 7.715104 31 32 33 34 35 31 C 0.000000 32 H 1.094925 0.000000 33 H 1.093650 1.769269 0.000000 34 H 1.095015 1.769168 1.782967 0.000000 35 C 4.360949 5.090469 5.000064 4.277641 0.000000 36 H 5.131890 5.854885 5.808335 4.850113 1.095205 37 H 4.957546 5.721480 5.449732 5.035387 1.093242 38 H 4.234253 4.756786 5.025445 4.255919 1.094016 39 C 6.723746 6.698828 6.159175 7.778375 8.885103 40 H 6.675570 6.524130 6.072149 7.718890 9.332668 41 H 7.622716 7.542237 7.137290 8.696482 9.554135 42 H 7.109318 7.218684 6.425561 8.113583 9.170952 36 37 38 39 40 36 H 0.000000 37 H 1.778121 0.000000 38 H 1.768338 1.778902 0.000000 39 C 9.972905 8.609803 8.728764 0.000000 40 H 10.411469 9.172956 9.137604 1.100650 0.000000 41 H 10.647870 9.222840 9.336242 1.099318 1.754455 42 H 10.240494 8.835039 9.140647 1.098522 1.756041 41 42 41 H 0.000000 42 H 1.759872 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 0.431897 -0.081849 -0.541885 2 12 0 -3.964820 -0.318165 -0.488913 3 17 0 -1.557250 -1.183606 0.112476 4 17 0 1.126749 0.476490 -2.675108 5 6 0 -3.668966 1.783973 -0.694466 6 1 0 -4.457712 2.230607 -1.317901 7 1 0 -3.720351 2.330585 0.261054 8 1 0 -2.721484 2.082056 -1.168914 9 8 0 1.965741 -1.238191 0.159506 10 6 0 2.980333 -1.806487 -0.726447 11 1 0 3.151324 -2.842275 -0.419267 12 1 0 2.533063 -1.802232 -1.721496 13 6 0 4.256339 -0.982978 -0.709919 14 1 0 4.692443 -0.917142 0.292128 15 1 0 4.997517 -1.450202 -1.366444 16 1 0 4.061410 0.024290 -1.087458 17 6 0 2.034197 -1.681384 1.542963 18 1 0 3.087992 -1.697632 1.841971 19 1 0 1.536759 -0.896585 2.119482 20 6 0 1.361611 -3.028506 1.756928 21 1 0 1.850659 -3.821599 1.183494 22 1 0 1.424405 -3.298657 2.816392 23 1 0 0.308420 -2.985729 1.468728 24 8 0 0.552240 1.494547 0.731489 25 6 0 1.765422 2.298698 0.785905 26 1 0 2.585174 1.595830 0.612357 27 1 0 1.865679 2.682793 1.806707 28 6 0 -0.589770 2.048641 1.459292 29 1 0 -1.480813 1.731553 0.915997 30 1 0 -0.526786 3.138602 1.397933 31 6 0 -0.614732 1.557151 2.895718 32 1 0 -1.469036 2.002482 3.416013 33 1 0 -0.731492 0.470220 2.927634 34 1 0 0.292120 1.836360 3.442270 35 6 0 1.768902 3.410633 -0.250831 36 1 0 2.711904 3.963479 -0.183141 37 1 0 1.678149 2.994999 -1.257901 38 1 0 0.953227 4.121065 -0.087023 39 6 0 -5.331561 -1.928708 -0.391997 40 1 0 -5.751852 -2.046601 0.618393 41 1 0 -6.194238 -1.805836 -1.062213 42 1 0 -4.877370 -2.896334 -0.645298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3614230 0.2119374 0.1901717 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 969.3094852883 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= 8708 LenP2D= 23381. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003629 -0.000033 -0.001309 Ang= -0.44 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977230346 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8708 LenP2D= 23381. 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 0.000488262 -0.000258177 0.000633260 2 12 -0.000335562 0.000254984 -0.000210533 3 17 -0.000124940 -0.000128052 -0.000153060 4 17 -0.000085265 -0.000077418 -0.000058009 5 6 0.000409002 0.000121480 -0.000237580 6 1 -0.000041354 -0.000149241 0.000033353 7 1 -0.000171682 0.000023572 0.000052711 8 1 -0.000009702 -0.000005503 0.000132609 9 8 -0.000218993 0.000219298 0.000176472 10 6 0.000088207 0.000059249 -0.000251801 11 1 -0.000027622 -0.000051190 0.000086338 12 1 0.000053744 0.000053645 0.000008971 13 6 -0.000012091 -0.000040681 0.000017432 14 1 0.000029281 0.000029883 0.000035865 15 1 -0.000037371 0.000006163 -0.000004723 16 1 -0.000028913 -0.000001068 0.000001238 17 6 -0.000008216 -0.000249158 -0.000328811 18 1 0.000061871 -0.000011116 0.000081155 19 1 0.000005875 -0.000078727 0.000020794 20 6 0.000009017 -0.000073647 0.000174206 21 1 -0.000045163 0.000026012 -0.000092346 22 1 0.000020199 0.000021080 0.000012688 23 1 -0.000015596 0.000079169 -0.000029956 24 8 -0.000160352 -0.000283473 -0.000329844 25 6 -0.000057184 0.000398527 0.000067581 26 1 0.000113300 -0.000012994 -0.000031880 27 1 -0.000022873 0.000081605 0.000039509 28 6 0.000038731 0.000197758 -0.000197776 29 1 -0.000089695 -0.000079730 0.000381608 30 1 0.000098364 -0.000034409 0.000000662 31 6 0.000044011 0.000040592 -0.000208062 32 1 -0.000046124 0.000000076 -0.000005909 33 1 0.000013385 0.000004952 0.000051176 34 1 0.000020176 -0.000022724 0.000050293 35 6 0.000063102 -0.000147557 -0.000084084 36 1 0.000000168 0.000040568 -0.000013330 37 1 -0.000023755 0.000060283 0.000034008 38 1 -0.000044985 -0.000030986 0.000020024 39 6 0.000188297 0.000254560 -0.000068958 40 1 -0.000065831 -0.000193916 0.000071715 41 1 -0.000061364 0.000039430 0.000100537 42 1 -0.000010361 -0.000083120 0.000022456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633260 RMS 0.000146705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545470 RMS 0.000109065 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 15 16 17 18 19 20 DE= -5.62D-05 DEPred=-3.52D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 1.7089D+00 2.6979D-01 Trust test= 1.60D+00 RLast= 8.99D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00117 0.00397 0.00492 0.00503 0.00542 Eigenvalues --- 0.00566 0.00621 0.00743 0.00850 0.00935 Eigenvalues --- 0.01033 0.01141 0.01166 0.01302 0.01401 Eigenvalues --- 0.01841 0.02508 0.03121 0.03973 0.04067 Eigenvalues --- 0.04430 0.04474 0.04610 0.04718 0.05336 Eigenvalues --- 0.05375 0.05445 0.05524 0.05544 0.05566 Eigenvalues --- 0.05593 0.05773 0.05828 0.05862 0.05876 Eigenvalues --- 0.05913 0.06801 0.07497 0.08100 0.08287 Eigenvalues --- 0.09129 0.09478 0.09705 0.09720 0.09758 Eigenvalues --- 0.11081 0.11160 0.11483 0.11582 0.12345 Eigenvalues --- 0.12802 0.12887 0.13052 0.13294 0.13586 Eigenvalues --- 0.13853 0.13982 0.15109 0.15468 0.15808 Eigenvalues --- 0.15925 0.15984 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16007 0.16016 0.16027 0.16064 Eigenvalues --- 0.16079 0.16255 0.16390 0.16608 0.19238 Eigenvalues --- 0.21114 0.21635 0.22251 0.22507 0.23092 Eigenvalues --- 0.24541 0.24904 0.26879 0.27827 0.28797 Eigenvalues --- 0.30370 0.30474 0.30744 0.31111 0.31561 Eigenvalues --- 0.32573 0.33668 0.33699 0.33727 0.33783 Eigenvalues --- 0.34187 0.34198 0.34222 0.34251 0.34261 Eigenvalues --- 0.34271 0.34275 0.34296 0.34304 0.34325 Eigenvalues --- 0.34365 0.34382 0.34388 0.34416 0.34434 Eigenvalues --- 0.34454 0.34492 0.34580 0.34631 0.35750 Eigenvalues --- 0.36540 0.36922 0.38243 0.39720 1.72549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.23714413D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28396 0.07215 -0.40169 -0.00738 0.05296 Iteration 1 RMS(Cart)= 0.03376670 RMS(Int)= 0.00021933 Iteration 2 RMS(Cart)= 0.00077331 RMS(Int)= 0.00003610 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47141 0.00004 0.00631 0.00096 0.00727 4.47868 R2 4.36899 -0.00005 0.00067 0.00000 0.00067 4.36966 R3 3.86436 0.00016 -0.00319 0.00059 -0.00260 3.86176 R4 3.83619 0.00054 -0.00383 0.00175 -0.00207 3.83411 R5 4.03038 -0.00023 0.00020 0.00000 0.00020 4.03058 R6 3.99588 -0.00003 0.00014 0.00005 0.00019 3.99607 R7 2.07893 -0.00005 0.00044 0.00004 0.00048 2.07941 R8 2.08251 -0.00009 -0.00057 -0.00009 -0.00062 2.08189 R9 2.08014 0.00009 -0.00019 0.00045 0.00033 2.08047 R10 4.55237 -0.00007 -0.00331 -0.00819 -0.01152 4.54085 R11 4.63232 -0.00007 0.00033 0.00582 0.00612 4.63845 R12 2.76267 -0.00014 -0.00023 -0.00059 -0.00082 2.76185 R13 2.74828 0.00018 0.00067 0.00058 0.00126 2.74953 R14 2.06703 0.00001 -0.00008 0.00005 -0.00003 2.06700 R15 2.06161 0.00002 0.00003 0.00002 0.00006 2.06167 R16 2.87004 0.00005 -0.00024 0.00011 -0.00013 2.86991 R17 2.06890 -0.00003 -0.00008 -0.00005 -0.00013 2.06877 R18 2.06894 0.00001 0.00001 0.00006 0.00007 2.06901 R19 2.06588 -0.00001 0.00013 0.00002 0.00016 2.06604 R20 2.07022 -0.00007 0.00009 -0.00008 0.00001 2.07023 R21 2.06640 -0.00007 -0.00030 -0.00003 -0.00033 2.06607 R22 2.87393 -0.00009 0.00010 -0.00017 -0.00007 2.87386 R23 2.06750 -0.00004 0.00000 -0.00006 -0.00007 2.06743 R24 2.06956 -0.00001 0.00000 -0.00001 0.00000 2.06956 R25 2.06500 -0.00002 0.00012 -0.00012 0.00000 2.06500 R26 2.75241 0.00020 0.00052 0.00058 0.00110 2.75351 R27 2.76501 0.00018 0.00011 0.00040 0.00050 2.76552 R28 2.06676 -0.00008 -0.00012 -0.00012 -0.00024 2.06652 R29 2.06976 0.00002 0.00015 0.00001 0.00016 2.06992 R30 2.87290 -0.00007 -0.00008 -0.00018 -0.00025 2.87265 R31 2.06116 -0.00017 0.00007 -0.00003 0.00004 2.06120 R32 2.06642 -0.00003 0.00010 -0.00002 0.00008 2.06650 R33 2.86934 0.00009 -0.00039 0.00019 -0.00020 2.86914 R34 2.06911 -0.00003 0.00010 -0.00008 0.00002 2.06913 R35 2.06670 -0.00003 -0.00010 0.00004 -0.00006 2.06664 R36 2.06928 -0.00004 0.00016 -0.00014 0.00002 2.06930 R37 2.06964 0.00002 0.00002 0.00011 0.00013 2.06976 R38 2.06593 -0.00001 0.00016 -0.00007 0.00009 2.06602 R39 2.06739 -0.00006 0.00006 -0.00008 -0.00002 2.06737 R40 2.07993 -0.00011 0.00000 -0.00006 -0.00006 2.07986 R41 2.07741 -0.00001 0.00002 -0.00010 -0.00008 2.07733 R42 2.07591 0.00008 0.00003 0.00017 0.00020 2.07611 A1 2.23989 0.00012 -0.00452 0.00566 0.00114 2.24103 A2 1.84669 -0.00034 -0.00109 -0.00431 -0.00539 1.84129 A3 1.81105 0.00020 0.00183 -0.00064 0.00119 1.81224 A4 1.80041 -0.00006 0.00259 -0.00056 0.00202 1.80243 A5 1.95349 0.00011 0.00139 -0.00178 -0.00040 1.95310 A6 1.75127 -0.00016 0.00079 0.00029 0.00107 1.75234 A7 2.57697 -0.00030 -0.00187 -0.00407 -0.00595 2.57103 A8 1.93405 0.00008 -0.00504 -0.00383 -0.00887 1.92518 A9 1.98106 -0.00002 0.00387 0.00208 0.00594 1.98700 A10 2.01291 -0.00020 0.00167 0.00189 0.00355 2.01646 A11 1.83026 0.00012 -0.00069 0.00059 -0.00005 1.83021 A12 1.83685 -0.00005 -0.00003 -0.00032 -0.00034 1.83651 A13 1.85411 0.00010 -0.00009 -0.00057 -0.00076 1.85335 A14 1.63990 -0.00008 -0.00356 -0.00381 -0.00756 1.63233 A15 1.60114 -0.00012 -0.00536 -0.01070 -0.01620 1.58493 A16 2.13236 -0.00004 0.00224 0.00072 0.00298 2.13533 A17 2.13401 0.00009 -0.00330 -0.00003 -0.00331 2.13069 A18 2.01015 -0.00006 0.00107 -0.00043 0.00066 2.01081 A19 1.88221 0.00005 0.00017 0.00029 0.00046 1.88267 A20 1.84076 -0.00006 -0.00079 -0.00017 -0.00096 1.83979 A21 1.94519 0.00004 0.00049 -0.00003 0.00046 1.94565 A22 1.90067 0.00000 0.00021 0.00003 0.00024 1.90091 A23 1.95958 -0.00005 0.00039 0.00003 0.00042 1.95999 A24 1.93078 0.00001 -0.00053 -0.00015 -0.00068 1.93010 A25 1.95760 0.00001 0.00128 -0.00011 0.00117 1.95878 A26 1.90800 0.00004 -0.00073 0.00026 -0.00048 1.90752 A27 1.92413 0.00003 0.00005 -0.00007 -0.00002 1.92411 A28 1.88057 -0.00002 0.00002 0.00000 0.00002 1.88059 A29 1.90890 -0.00003 0.00011 -0.00011 0.00000 1.90890 A30 1.88265 -0.00002 -0.00081 0.00004 -0.00077 1.88188 A31 1.88540 -0.00008 0.00070 -0.00061 0.00009 1.88549 A32 1.83528 -0.00003 -0.00051 0.00018 -0.00033 1.83495 A33 1.96379 0.00011 -0.00061 0.00040 -0.00021 1.96358 A34 1.88003 0.00003 0.00045 0.00008 0.00054 1.88057 A35 1.95398 0.00002 0.00064 -0.00015 0.00049 1.95446 A36 1.93946 -0.00006 -0.00066 0.00009 -0.00058 1.93888 A37 1.95054 0.00007 0.00017 0.00028 0.00045 1.95099 A38 1.90630 -0.00004 0.00031 -0.00053 -0.00022 1.90609 A39 1.93314 -0.00007 -0.00060 -0.00010 -0.00070 1.93243 A40 1.87821 -0.00003 0.00003 -0.00013 -0.00011 1.87810 A41 1.89754 0.00006 -0.00012 0.00070 0.00058 1.89812 A42 1.89659 0.00001 0.00023 -0.00022 0.00001 1.89660 A43 2.09618 0.00006 0.00197 0.00162 0.00353 2.09971 A44 2.16495 0.00048 -0.00483 -0.00200 -0.00686 2.15809 A45 2.00694 -0.00055 0.00179 -0.00062 0.00111 2.00804 A46 1.83751 -0.00006 -0.00008 -0.00068 -0.00077 1.83675 A47 1.88040 0.00006 -0.00136 0.00052 -0.00085 1.87955 A48 1.96085 0.00001 0.00051 0.00031 0.00082 1.96167 A49 1.88037 0.00002 -0.00004 0.00013 0.00009 1.88047 A50 1.93919 0.00002 0.00122 -0.00010 0.00112 1.94031 A51 1.95937 -0.00005 -0.00030 -0.00020 -0.00049 1.95888 A52 1.85434 0.00010 0.00097 -0.00004 0.00094 1.85527 A53 1.88031 0.00003 -0.00048 0.00026 -0.00023 1.88009 A54 1.93994 -0.00008 -0.00080 0.00014 -0.00066 1.93928 A55 1.88481 -0.00013 0.00007 -0.00053 -0.00045 1.88435 A56 1.94302 0.00005 0.00145 0.00004 0.00149 1.94451 A57 1.95700 0.00004 -0.00113 0.00011 -0.00103 1.95597 A58 0.74172 0.00004 0.00006 0.00003 0.00008 0.74180 A59 2.53675 -0.00009 -0.00270 -0.01039 -0.01287 2.52388 A60 2.49071 0.00000 0.00374 0.01429 0.01830 2.50902 A61 1.90785 0.00005 -0.00018 0.00021 0.00003 1.90788 A62 1.92951 -0.00006 0.00040 0.00004 0.00044 1.92995 A63 1.95631 -0.00006 -0.00061 -0.00057 -0.00118 1.95513 A64 1.88290 0.00002 -0.00022 0.00025 0.00003 1.88292 A65 1.88103 0.00001 0.00043 0.00004 0.00047 1.88150 A66 1.90421 0.00005 0.00019 0.00006 0.00026 1.90446 A67 1.90607 -0.00002 -0.00041 -0.00030 -0.00071 1.90536 A68 1.92829 0.00009 0.00092 0.00066 0.00158 1.92987 A69 1.95104 0.00001 -0.00056 -0.00001 -0.00057 1.95046 A70 1.89687 -0.00003 -0.00058 0.00001 -0.00058 1.89629 A71 1.88064 -0.00002 0.00020 -0.00032 -0.00012 1.88052 A72 1.89961 -0.00004 0.00041 -0.00006 0.00036 1.89997 A73 1.95032 0.00024 -0.00078 -0.00005 -0.00083 1.94949 A74 1.97594 -0.00018 0.00139 0.00065 0.00205 1.97798 A75 1.97479 -0.00003 -0.00073 -0.00038 -0.00111 1.97368 A76 1.84625 0.00009 0.00021 0.00045 0.00066 1.84691 A77 1.84960 -0.00011 -0.00012 -0.00048 -0.00061 1.84899 A78 1.85702 -0.00001 0.00002 -0.00021 -0.00019 1.85683 D1 2.11974 -0.00002 0.00519 0.00697 0.01216 2.13190 D2 -0.89195 0.00005 0.00440 0.00451 0.00892 -0.88303 D3 -0.26675 0.00009 0.00970 0.00318 0.01288 -0.25386 D4 3.00475 0.00016 0.00891 0.00073 0.00965 3.01439 D5 -2.28477 0.00004 0.00714 0.00516 0.01230 -2.27247 D6 0.98672 0.00012 0.00635 0.00271 0.00906 0.99578 D7 2.96777 -0.00024 -0.00027 -0.00339 -0.00368 2.96409 D8 -0.36928 -0.00034 -0.00739 -0.00989 -0.01726 -0.38654 D9 -0.83864 0.00023 -0.00360 0.00236 -0.00127 -0.83991 D10 2.10750 0.00013 -0.01073 -0.00414 -0.01485 2.09265 D11 1.06090 0.00012 0.00013 0.00128 0.00140 1.06230 D12 -2.27615 0.00001 -0.00699 -0.00521 -0.01218 -2.28833 D13 -0.54243 -0.00001 0.00451 -0.00939 -0.00487 -0.54729 D14 1.51159 0.00018 0.00275 -0.00992 -0.00718 1.50442 D15 -2.62662 0.00013 0.00721 -0.00740 -0.00020 -2.62681 D16 -1.43770 -0.00011 -0.00994 -0.01460 -0.02454 -1.46224 D17 0.64480 0.00005 -0.00926 -0.01359 -0.02285 0.62195 D18 2.75945 -0.00012 -0.00872 -0.01367 -0.02239 2.73706 D19 1.38402 -0.00027 -0.00410 -0.01224 -0.01635 1.36768 D20 -2.78580 -0.00011 -0.00852 -0.01538 -0.02391 -2.80971 D21 -0.84608 -0.00007 -0.00888 -0.01572 -0.02461 -0.87069 D22 -1.38637 0.00016 0.00152 0.00805 0.00955 -1.37683 D23 2.75980 0.00022 0.00691 0.01198 0.01885 2.77864 D24 0.82470 0.00007 0.00772 0.01168 0.01935 0.84405 D25 0.49817 0.00003 0.00418 0.00707 0.01115 0.50932 D26 2.58350 0.00011 0.01202 0.03753 0.04952 2.63302 D27 -0.49774 0.00002 -0.00413 -0.00689 -0.01096 -0.50870 D28 -2.68315 0.00013 0.00195 0.01659 0.01855 -2.66460 D29 -2.38496 0.00005 0.00306 -0.00243 0.00063 -2.38433 D30 -0.35617 0.00004 0.00299 -0.00234 0.00065 -0.35552 D31 1.73987 0.00005 0.00214 -0.00264 -0.00051 1.73937 D32 0.63531 -0.00001 0.00348 -0.00012 0.00337 0.63868 D33 2.66411 -0.00001 0.00341 -0.00003 0.00339 2.66749 D34 -1.52304 -0.00001 0.00256 -0.00033 0.00223 -1.52081 D35 -2.53000 -0.00002 0.00270 0.00535 0.00805 -2.52195 D36 -0.52609 -0.00003 0.00328 0.00526 0.00854 -0.51755 D37 1.58739 -0.00006 0.00179 0.00571 0.00750 1.59489 D38 0.73304 0.00005 0.00186 0.00298 0.00484 0.73788 D39 2.73695 0.00004 0.00244 0.00289 0.00533 2.74228 D40 -1.43276 0.00000 0.00095 0.00334 0.00429 -1.42847 D41 1.03569 0.00001 0.00373 -0.00233 0.00139 1.03708 D42 3.12042 0.00002 0.00407 -0.00223 0.00184 3.12227 D43 -1.09604 0.00003 0.00267 -0.00207 0.00060 -1.09544 D44 -1.07811 -0.00005 0.00288 -0.00271 0.00017 -1.07794 D45 1.00662 -0.00005 0.00322 -0.00260 0.00062 1.00725 D46 3.07334 -0.00003 0.00182 -0.00244 -0.00062 3.07272 D47 3.07779 -0.00003 0.00271 -0.00266 0.00005 3.07785 D48 -1.12065 -0.00003 0.00306 -0.00256 0.00050 -1.12015 D49 0.94606 -0.00001 0.00165 -0.00239 -0.00074 0.94532 D50 1.08763 0.00004 0.00027 0.00190 0.00218 1.08981 D51 -3.11930 0.00003 0.00061 0.00157 0.00218 -3.11712 D52 -1.03104 -0.00003 0.00073 0.00089 0.00162 -1.02942 D53 -1.03973 0.00005 -0.00067 0.00252 0.00185 -1.03788 D54 1.03653 0.00003 -0.00033 0.00218 0.00185 1.03838 D55 3.12479 -0.00003 -0.00021 0.00151 0.00129 3.12608 D56 3.14039 0.00003 -0.00122 0.00245 0.00123 -3.14156 D57 -1.06654 0.00002 -0.00088 0.00211 0.00123 -1.06530 D58 1.02172 -0.00004 -0.00077 0.00144 0.00068 1.02240 D59 -0.60513 -0.00002 -0.00598 -0.00466 -0.01070 -0.61583 D60 -2.60826 -0.00005 -0.00528 -0.00472 -0.01005 -2.61831 D61 1.50781 -0.00003 -0.00426 -0.00505 -0.00937 1.49844 D62 2.71496 -0.00003 0.00116 0.00145 0.00267 2.71763 D63 0.71183 -0.00006 0.00186 0.00139 0.00331 0.71514 D64 -1.45529 -0.00004 0.00288 0.00106 0.00400 -1.45129 D65 -0.36460 -0.00011 -0.00184 0.00497 0.00310 -0.36150 D66 -2.38095 -0.00002 -0.00217 0.00548 0.00327 -2.37769 D67 1.75176 -0.00003 0.00008 0.00508 0.00512 1.75689 D68 2.59054 -0.00015 -0.00858 -0.00098 -0.00953 2.58101 D69 0.57418 -0.00006 -0.00891 -0.00048 -0.00936 0.56483 D70 -1.57628 -0.00007 -0.00666 -0.00088 -0.00750 -1.58379 D71 -3.11484 0.00001 0.00388 -0.00053 0.00335 -3.11149 D72 -1.02936 0.00002 0.00347 -0.00031 0.00316 -1.02620 D73 1.08891 0.00004 0.00425 0.00007 0.00432 1.09323 D74 -1.06135 -0.00005 0.00491 -0.00126 0.00366 -1.05769 D75 1.02413 -0.00004 0.00450 -0.00103 0.00347 1.02760 D76 -3.14078 -0.00002 0.00528 -0.00065 0.00463 -3.13615 D77 1.04569 -0.00004 0.00551 -0.00129 0.00422 1.04991 D78 3.13117 -0.00003 0.00510 -0.00107 0.00403 3.13520 D79 -1.03374 -0.00001 0.00588 -0.00069 0.00519 -1.02855 D80 -2.55412 -0.00005 -0.00178 -0.01967 -0.02138 -2.57550 D81 -1.22631 -0.00005 -0.00021 -0.01328 -0.01355 -1.23986 D82 -0.54081 -0.00003 -0.00182 -0.01964 -0.02139 -0.56220 D83 0.78700 -0.00003 -0.00025 -0.01325 -0.01357 0.77343 D84 1.61468 -0.00004 -0.00225 -0.01984 -0.02203 1.59265 D85 2.94249 -0.00004 -0.00069 -0.01345 -0.01420 2.92829 D86 3.12472 -0.00005 0.00091 -0.00113 -0.00022 3.12450 D87 -1.08830 -0.00003 0.00077 -0.00067 0.00009 -1.08821 D88 1.04033 -0.00005 0.00087 -0.00096 -0.00008 1.04024 D89 -1.09491 0.00006 0.00255 -0.00106 0.00149 -1.09342 D90 0.97525 0.00007 0.00241 -0.00060 0.00181 0.97706 D91 3.10388 0.00005 0.00252 -0.00089 0.00163 3.10551 D92 1.01888 -0.00005 0.00288 -0.00164 0.00124 1.02012 D93 3.08904 -0.00003 0.00274 -0.00118 0.00156 3.09060 D94 -1.06551 -0.00005 0.00285 -0.00146 0.00138 -1.06413 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.175223 0.001800 NO RMS Displacement 0.034051 0.001200 NO Predicted change in Energy=-2.497909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.459835 -0.286304 0.865265 2 12 0 3.819460 -0.476312 -0.151932 3 17 0 1.307206 -1.151998 -0.455766 4 17 0 -0.712943 -0.375360 3.161970 5 6 0 3.700518 1.453678 0.748189 6 1 0 4.627359 1.676402 1.297907 7 1 0 3.596665 2.277301 0.023911 8 1 0 2.890361 1.586063 1.481795 9 8 0 -2.155020 -1.192098 0.170994 10 6 0 -3.027486 -1.985289 1.034508 11 1 0 -3.306915 -2.890880 0.488395 12 1 0 -2.411827 -2.264498 1.890814 13 6 0 -4.238525 -1.187276 1.485048 14 1 0 -4.841835 -0.838072 0.640927 15 1 0 -4.875744 -1.819690 2.111750 16 1 0 -3.924235 -0.329457 2.085609 17 6 0 -2.492082 -1.220007 -1.244142 18 1 0 -3.580898 -1.140084 -1.335022 19 1 0 -2.055116 -0.308023 -1.659697 20 6 0 -1.951325 -2.455428 -1.947063 21 1 0 -2.381479 -3.375215 -1.539785 22 1 0 -2.213345 -2.409257 -3.009418 23 1 0 -0.863484 -2.506421 -1.857024 24 8 0 -0.727559 1.592075 0.146547 25 6 0 -1.882764 2.379036 0.558026 26 1 0 -2.697698 1.658004 0.666899 27 1 0 -2.139437 3.050622 -0.268349 28 6 0 0.300453 2.335293 -0.583180 29 1 0 1.253914 1.872681 -0.325069 30 1 0 0.307173 3.358973 -0.198639 31 6 0 0.049453 2.289789 -2.079881 32 1 0 0.823746 2.868012 -2.594672 33 1 0 0.099031 1.260767 -2.446835 34 1 0 -0.921923 2.719217 -2.346526 35 6 0 -1.638354 3.131458 1.856082 36 1 0 -2.546577 3.678276 2.131293 37 1 0 -1.391088 2.435973 2.662585 38 1 0 -0.828057 3.859672 1.756222 39 6 0 5.047091 -1.959803 -1.025907 40 1 0 5.225437 -1.762989 -2.093996 41 1 0 6.042081 -2.029246 -0.563755 42 1 0 4.610021 -2.966382 -0.973469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.402631 0.000000 3 Cl 2.370017 2.619215 0.000000 4 Cl 2.312325 5.615587 4.215706 0.000000 5 C 4.511073 2.132891 3.737244 5.352603 0.000000 6 H 5.469820 2.718255 4.700918 6.016917 1.100377 7 H 4.871872 2.768203 4.151121 5.954557 1.101690 8 H 3.887117 2.790283 3.709110 4.433280 1.100935 9 O 2.043557 6.025864 3.518728 3.419442 6.451403 10 C 3.083509 7.110930 4.658846 3.532007 7.561382 11 H 3.877075 7.551515 5.020484 4.494945 8.249048 12 H 2.962309 6.797011 4.536000 2.840930 7.245079 13 C 3.933749 8.253260 5.875639 3.987605 8.399166 14 H 4.422295 8.705029 6.253958 4.859784 8.845078 15 H 4.837897 9.084905 6.728062 4.529675 9.280436 16 H 3.673305 8.061822 5.873937 3.387189 7.943873 17 C 3.074317 6.448377 3.880819 4.826239 7.033226 18 H 3.912957 7.523669 4.966567 5.388218 8.005396 19 H 2.986775 6.067316 3.669735 5.005440 6.482964 20 C 3.852120 6.359351 3.813256 5.653537 7.381653 21 H 4.361004 6.984369 4.441192 5.821481 8.095907 22 H 4.753408 6.949549 4.527264 6.668880 8.000977 23 H 3.535918 5.381324 2.917171 5.454758 6.580246 24 O 2.028925 5.004268 3.468859 3.600526 4.470905 25 C 3.036965 6.416573 4.865376 3.966824 5.662639 26 H 2.971147 6.906457 5.019537 3.781428 6.401994 27 H 3.904000 6.925408 5.438428 5.053645 6.139109 28 C 3.090113 4.524876 3.631939 4.732944 3.756358 29 H 3.002507 3.482782 3.027971 4.591477 2.704314 30 H 3.874046 5.200746 4.627639 5.126361 4.005175 31 C 3.945822 5.057791 4.008191 5.929693 4.693328 32 H 4.854735 5.111339 4.579207 6.783790 4.631509 33 H 3.698076 4.703787 3.353428 5.898721 4.818308 34 H 4.422927 6.124407 4.850804 6.321678 5.704893 35 C 3.748563 6.843674 5.689373 3.854802 5.704904 36 H 4.655665 7.937264 6.698960 4.566889 6.774069 37 H 3.392401 6.599449 5.466117 2.934767 5.527591 38 H 4.256583 6.636356 5.879547 4.463728 5.226177 39 C 6.058330 2.114629 3.868378 7.295668 4.075846 40 H 6.577244 2.721015 4.290646 8.050780 4.555254 41 H 6.881486 2.742489 4.816665 7.889659 4.397143 42 H 6.022226 2.738678 3.803760 7.221440 4.829931 6 7 8 9 10 6 H 0.000000 7 H 1.745415 0.000000 8 H 1.749039 1.761278 0.000000 9 O 7.449757 6.718649 5.906966 0.000000 10 C 8.489641 7.941685 6.926437 1.461508 0.000000 11 H 9.190652 8.636276 7.709481 2.076889 1.093808 12 H 8.089027 7.759848 6.565616 2.042981 1.090988 13 C 9.318775 8.690709 7.649342 2.463281 1.518693 14 H 9.819360 9.016348 8.146799 2.750481 2.182401 15 H 10.158443 9.639819 8.503433 3.400403 2.145677 16 H 8.818940 8.222513 7.104402 2.745910 2.156560 17 C 8.095532 7.135262 6.653980 1.454991 2.462632 18 H 9.068648 8.064900 7.565945 2.074588 2.575909 19 H 7.572373 6.439026 6.157457 2.035436 3.319257 20 C 8.419081 7.554048 7.178623 2.474603 3.204515 21 H 9.093687 8.374622 7.844522 2.782813 2.996031 22 H 9.057642 8.057364 7.885517 3.405862 4.146795 23 H 7.589398 6.805501 6.479776 2.740140 3.649033 24 O 5.477945 4.379896 3.856458 3.128875 4.344614 25 C 6.589598 5.506338 4.925939 3.602348 4.537043 26 H 7.352208 6.357355 5.647622 2.943383 3.676613 27 H 7.080337 5.795370 5.523297 4.265436 5.276976 28 C 4.763899 3.352153 3.396040 4.363555 5.688543 29 H 3.748694 2.402912 2.454560 4.610833 5.921383 30 H 4.871827 3.469913 3.555268 5.187607 6.418858 31 C 5.722142 4.124173 4.609937 4.695708 6.119090 32 H 5.571317 3.859403 4.746775 5.745124 7.180353 33 H 5.890805 4.401291 4.830266 4.236782 5.694887 34 H 6.720408 5.121708 5.520289 4.812154 6.164184 35 C 6.456617 5.611761 4.799750 4.669005 5.365238 36 H 7.494491 6.644036 5.861698 5.264659 5.788798 37 H 6.217797 5.644949 4.521882 4.467048 4.987584 38 H 5.893919 5.008289 4.367063 5.458402 6.286647 39 C 4.335697 4.599881 4.849043 7.341141 8.333352 40 H 4.867454 4.843797 5.427247 7.741269 8.828799 41 H 4.381672 4.987159 5.214218 8.272432 9.209420 42 H 5.168646 5.433035 5.450716 7.086865 7.957765 11 12 13 14 15 11 H 0.000000 12 H 1.777728 0.000000 13 C 2.182540 2.159138 0.000000 14 H 2.567736 3.082506 1.094745 0.000000 15 H 2.498791 2.513474 1.094875 1.768628 0.000000 16 H 3.081082 2.463677 1.093300 1.785437 1.768289 17 C 2.541152 3.305352 3.240311 3.036560 4.159744 18 H 2.542676 3.610686 2.896118 2.363376 3.744159 19 H 3.585031 4.069541 3.928076 3.652345 4.946200 20 C 2.821116 3.870118 4.314960 4.203401 5.042851 21 H 2.281343 3.606054 4.169570 4.152825 4.687721 22 H 3.696288 4.906386 5.078860 4.764725 5.801924 23 H 3.408688 4.062288 4.929553 4.985020 5.685156 24 O 5.183321 4.555477 4.673677 4.803883 5.719231 25 C 5.459402 4.859901 4.373507 4.371814 5.385284 26 H 4.592968 4.118946 3.337534 3.290652 4.350383 27 H 6.102222 5.743403 5.043843 4.821999 6.072247 28 C 6.440051 5.885166 6.106421 6.165372 7.163766 29 H 6.644878 5.955170 6.542687 6.740882 7.559392 30 H 7.252194 6.586516 6.645792 6.695695 7.682387 31 C 6.685849 6.524250 6.571564 6.411787 7.662581 32 H 7.728681 7.545275 7.662641 7.503530 8.752665 33 H 6.119822 6.127569 6.345630 6.192864 7.417432 34 H 6.722958 6.709119 6.398555 6.078231 7.490702 35 C 6.397126 5.451221 5.054703 5.243669 5.921142 36 H 6.814033 5.949164 5.191716 5.280795 5.971016 37 H 6.064063 4.871547 4.756304 5.168571 5.527831 38 H 7.302196 6.327076 6.097254 6.278781 6.983217 39 C 8.541044 8.014709 9.650096 10.090960 10.408034 40 H 8.985650 8.628906 10.134475 10.473072 10.941909 41 H 9.447389 8.806180 10.516528 11.014979 11.242826 42 H 8.051125 7.615977 9.354480 9.822095 10.040578 16 17 18 19 20 16 H 0.000000 17 C 3.732477 0.000000 18 H 3.532098 1.095521 0.000000 19 H 4.185855 1.093316 1.767979 0.000000 20 C 4.967350 1.520783 2.181796 2.169032 0.000000 21 H 4.979982 2.178201 2.544867 3.086837 1.094036 22 H 5.762987 2.146674 2.506911 2.502393 1.095164 23 H 5.445340 2.163982 3.086049 2.508362 1.092750 24 O 4.203687 3.599356 4.219156 2.938587 4.718377 25 C 3.719818 4.070895 4.341831 3.488307 5.445384 26 H 2.732606 3.460824 3.552045 3.113072 4.930537 27 H 4.489049 4.394861 4.558247 3.636407 5.759345 28 C 5.663154 4.568947 5.263876 3.700637 5.466414 29 H 6.121602 4.943875 5.785513 4.181672 5.624673 30 H 6.060290 5.467720 6.053922 4.600213 6.478044 31 C 6.324710 4.413222 5.049583 3.369628 5.151489 32 H 7.394063 5.434202 6.087072 4.387394 6.038165 33 H 6.265663 3.783462 4.532339 2.778676 4.273622 34 H 6.160529 4.381568 4.794527 3.304549 5.291143 35 C 4.154018 5.410683 5.674742 4.936033 6.765734 36 H 4.238155 5.948925 6.025093 5.523017 7.389834 37 H 3.794383 5.462682 5.793471 5.162612 6.744518 38 H 5.219541 6.129788 6.490876 5.526649 7.406519 39 C 9.634534 7.578526 8.672352 7.319250 7.076157 40 H 10.160739 7.783135 8.860902 7.437204 7.211586 41 H 10.451596 8.599403 9.694698 8.350347 8.123405 42 H 9.441655 7.318672 8.399835 7.208456 6.652835 21 22 23 24 25 21 H 0.000000 22 H 1.766681 0.000000 23 H 1.777569 1.777519 0.000000 24 O 5.500285 5.308326 4.564038 0.000000 25 C 6.144993 5.980275 5.544284 1.457093 0.000000 26 H 5.504793 5.503864 5.203553 2.038765 1.093553 27 H 6.554885 6.109763 5.918841 2.071932 1.095357 28 C 6.381046 5.892076 5.140002 1.463450 2.463879 29 H 6.498618 6.128834 5.099686 2.056064 3.297726 30 H 7.374064 6.893908 6.206733 2.076476 2.515679 31 C 6.188167 5.297672 4.887408 2.459174 3.271082 32 H 7.096770 6.102910 5.681145 3.398359 4.183754 33 H 5.335542 4.374090 3.932687 2.742015 3.769248 34 H 6.318484 5.329958 5.248841 2.742926 3.078208 35 C 7.377056 7.396164 6.795092 2.474219 1.520140 36 H 7.953353 7.974711 7.549170 3.405919 2.145657 37 H 7.239524 7.504930 6.718072 2.735486 2.161979 38 H 8.100640 7.995612 7.320105 2.782651 2.177237 39 C 7.579651 7.539911 5.993701 6.880194 8.328100 40 H 7.795614 7.522708 6.138714 7.191290 8.643848 41 H 8.586071 8.618452 7.041809 7.710157 9.137532 42 H 7.026302 7.142394 5.563407 7.108004 8.548405 26 27 28 29 30 26 H 0.000000 27 H 1.767973 0.000000 28 C 3.318182 2.562007 0.000000 29 H 4.079868 3.592436 1.090742 0.000000 30 H 3.559733 2.466950 1.093544 1.766739 0.000000 31 C 3.935834 2.941386 1.518283 2.168886 2.179138 32 H 4.950003 3.771681 2.145629 2.515318 2.499772 33 H 4.204144 3.600017 2.160644 2.492004 3.082235 34 H 3.655172 2.431253 2.179677 3.088232 2.556048 35 C 2.169662 2.184223 3.216031 3.834991 2.838788 36 H 2.499758 2.513563 4.156628 4.872127 3.697895 37 H 2.509030 3.086778 3.661481 4.029815 3.452915 38 H 3.086993 2.544242 3.011655 3.551691 2.315368 39 C 8.714120 8.793432 6.416730 5.437582 7.172208 40 H 9.061005 8.985834 6.582852 5.667468 7.349571 41 H 9.565253 9.634810 7.212202 6.181306 7.877524 42 H 8.802188 9.069549 6.843424 5.924560 7.689277 31 32 33 34 35 31 C 0.000000 32 H 1.094934 0.000000 33 H 1.093617 1.769266 0.000000 34 H 1.095025 1.769485 1.783111 0.000000 35 C 4.364505 5.093187 5.003308 4.283122 0.000000 36 H 5.138215 5.860917 5.814022 4.859029 1.095272 37 H 4.958579 5.721092 5.450480 5.039002 1.093291 38 H 4.236772 4.758373 5.027870 4.259341 1.094006 39 C 6.644266 6.603444 6.072430 7.698467 8.883804 40 H 6.573889 6.408724 5.962184 7.612095 9.309692 41 H 7.540841 7.439004 7.049114 8.615307 9.564390 42 H 7.046294 7.141732 6.355205 8.050697 9.177811 36 37 38 39 40 36 H 0.000000 37 H 1.777848 0.000000 38 H 1.768303 1.779161 0.000000 39 C 9.970940 8.624266 8.724901 0.000000 40 H 10.385790 9.167047 9.115003 1.100617 0.000000 41 H 10.658524 9.251997 9.341330 1.099277 1.754832 42 H 10.247338 8.855487 9.144338 1.098628 1.755697 41 42 41 H 0.000000 42 H 1.759797 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 0.441147 -0.071502 -0.547570 2 12 0 -3.954724 -0.309922 -0.496310 3 17 0 -1.554184 -1.191690 0.069533 4 17 0 1.158142 0.524601 -2.663564 5 6 0 -3.663766 1.791612 -0.715684 6 1 0 -4.459940 2.224210 -1.340021 7 1 0 -3.713867 2.349621 0.232913 8 1 0 -2.721567 2.092328 -1.199303 9 8 0 1.963234 -1.242599 0.150937 10 6 0 2.997362 -1.786620 -0.726916 11 1 0 3.163755 -2.829804 -0.443199 12 1 0 2.570789 -1.756826 -1.730610 13 6 0 4.271046 -0.961932 -0.663301 14 1 0 4.687683 -0.920730 0.348224 15 1 0 5.025778 -1.410976 -1.317128 16 1 0 4.081867 0.054341 -1.019259 17 6 0 2.004478 -1.717488 1.525629 18 1 0 3.051426 -1.732703 1.847861 19 1 0 1.487544 -0.950275 2.108298 20 6 0 1.337528 -3.073916 1.693153 21 1 0 1.846141 -3.850660 1.114450 22 1 0 1.376965 -3.367096 2.747608 23 1 0 0.291225 -3.031494 1.380819 24 8 0 0.547569 1.481916 0.753238 25 6 0 1.758674 2.287527 0.838885 26 1 0 2.582105 1.586948 0.674542 27 1 0 1.838061 2.661048 1.865524 28 6 0 -0.611283 2.028024 1.460708 29 1 0 -1.489768 1.721944 0.891236 30 1 0 -0.544254 3.118643 1.417167 31 6 0 -0.670853 1.516730 2.889068 32 1 0 -1.536671 1.956143 3.395188 33 1 0 -0.789378 0.429652 2.903577 34 1 0 0.223586 1.787612 3.459754 35 6 0 1.780777 3.410713 -0.185220 36 1 0 2.723434 3.961072 -0.095101 37 1 0 1.706657 3.007889 -1.198890 38 1 0 0.963691 4.120582 -0.026144 39 6 0 -5.327810 -1.913935 -0.380421 40 1 0 -5.721352 -2.039787 0.639698 41 1 0 -6.207176 -1.781791 -1.026690 42 1 0 -4.884441 -2.881118 -0.654217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3625312 0.2123453 0.1899277 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 969.4383981476 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= 8715 LenP2D= 23399. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.006921 0.003444 -0.000055 Ang= -0.89 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977266244 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8715 LenP2D= 23399. 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 0.000782885 -0.000597066 0.000740106 2 12 -0.000015731 0.000181063 -0.000093059 3 17 -0.000698241 0.000096485 0.000033727 4 17 -0.000071270 -0.000128530 -0.000156663 5 6 0.000309832 0.000069731 -0.000037832 6 1 -0.000133323 -0.000064280 0.000011761 7 1 -0.000094484 0.000099064 -0.000087667 8 1 0.000076783 -0.000088660 0.000069401 9 8 -0.000332055 0.000317336 -0.000246257 10 6 0.000141287 0.000069857 -0.000124849 11 1 -0.000041887 -0.000047969 0.000098172 12 1 0.000049955 -0.000006998 -0.000011231 13 6 -0.000040730 -0.000066903 0.000178329 14 1 0.000035384 0.000025145 -0.000007746 15 1 -0.000058300 0.000016860 -0.000039847 16 1 -0.000050000 -0.000001227 -0.000047281 17 6 0.000020460 -0.000422602 -0.000091700 18 1 0.000073054 -0.000013204 0.000081834 19 1 -0.000000811 0.000018247 -0.000009283 20 6 0.000014169 -0.000060728 0.000191222 21 1 -0.000049493 0.000035278 -0.000090476 22 1 0.000025377 0.000021581 0.000010317 23 1 -0.000047781 0.000088235 -0.000065895 24 8 -0.000087630 -0.000175071 -0.000187905 25 6 0.000219245 0.000281865 -0.000215294 26 1 0.000072725 -0.000054100 -0.000010732 27 1 -0.000039287 0.000034174 0.000059832 28 6 -0.000211243 0.000545234 -0.000155776 29 1 -0.000061498 -0.000120262 0.000285383 30 1 0.000144625 -0.000069208 0.000040592 31 6 0.000070373 0.000020497 -0.000197419 32 1 -0.000065651 0.000014377 -0.000008676 33 1 -0.000027370 -0.000028215 0.000076698 34 1 0.000039080 -0.000035593 0.000002411 35 6 -0.000016292 -0.000070703 -0.000048214 36 1 0.000034697 0.000069015 -0.000045973 37 1 -0.000008038 0.000049232 -0.000048914 38 1 -0.000022754 -0.000040237 0.000086024 39 6 0.000101379 0.000209439 -0.000087430 40 1 0.000017068 -0.000200699 0.000036538 41 1 -0.000049339 0.000082156 0.000079539 42 1 -0.000005167 -0.000052616 0.000034232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782885 RMS 0.000175625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328781 RMS 0.000205657 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -3.59D-05 DEPred=-2.50D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.7089D+00 3.4012D-01 Trust test= 1.44D+00 RLast= 1.13D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 ITU= 0 Eigenvalues --- 0.00143 0.00316 0.00475 0.00503 0.00512 Eigenvalues --- 0.00552 0.00663 0.00722 0.00852 0.00930 Eigenvalues --- 0.01032 0.01137 0.01152 0.01263 0.01417 Eigenvalues --- 0.01827 0.02429 0.03156 0.03966 0.03997 Eigenvalues --- 0.04429 0.04485 0.04622 0.04692 0.05339 Eigenvalues --- 0.05386 0.05431 0.05517 0.05543 0.05558 Eigenvalues --- 0.05593 0.05735 0.05829 0.05856 0.05882 Eigenvalues --- 0.05891 0.06773 0.07514 0.08027 0.08234 Eigenvalues --- 0.09092 0.09481 0.09670 0.09702 0.09784 Eigenvalues --- 0.11094 0.11142 0.11492 0.11582 0.12564 Eigenvalues --- 0.12802 0.12913 0.13072 0.13335 0.13715 Eigenvalues --- 0.13900 0.13933 0.15088 0.15486 0.15727 Eigenvalues --- 0.15967 0.15972 0.15991 0.15997 0.16001 Eigenvalues --- 0.16002 0.16006 0.16019 0.16027 0.16066 Eigenvalues --- 0.16160 0.16282 0.16443 0.16805 0.19364 Eigenvalues --- 0.20963 0.21464 0.22252 0.22416 0.23105 Eigenvalues --- 0.24615 0.24950 0.26973 0.27905 0.28732 Eigenvalues --- 0.30374 0.30486 0.30756 0.31111 0.31549 Eigenvalues --- 0.32588 0.33672 0.33687 0.33718 0.33779 Eigenvalues --- 0.34186 0.34197 0.34223 0.34251 0.34261 Eigenvalues --- 0.34270 0.34275 0.34301 0.34308 0.34326 Eigenvalues --- 0.34364 0.34387 0.34392 0.34406 0.34432 Eigenvalues --- 0.34454 0.34527 0.34574 0.34683 0.35592 Eigenvalues --- 0.36545 0.36899 0.37884 0.39656 1.84743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.10585048D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29970 0.11822 -0.83757 0.29908 0.12058 Iteration 1 RMS(Cart)= 0.01404775 RMS(Int)= 0.00005461 Iteration 2 RMS(Cart)= 0.00008465 RMS(Int)= 0.00003475 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47868 -0.00057 0.00140 -0.00135 0.00004 4.47873 R2 4.36966 -0.00014 0.00003 -0.00056 -0.00053 4.36913 R3 3.86176 0.00031 0.00071 0.00082 0.00153 3.86330 R4 3.83411 0.00069 0.00179 0.00185 0.00364 3.83775 R5 4.03058 -0.00018 -0.00077 0.00012 -0.00064 4.02994 R6 3.99607 -0.00001 -0.00013 -0.00005 -0.00018 3.99589 R7 2.07941 -0.00012 -0.00020 0.00000 -0.00020 2.07922 R8 2.08189 0.00014 -0.00064 0.00020 -0.00048 2.08141 R9 2.08047 0.00014 0.00014 -0.00010 -0.00005 2.08041 R10 4.54085 0.00003 -0.00349 -0.00570 -0.00918 4.53167 R11 4.63845 0.00004 -0.00271 0.00132 -0.00134 4.63711 R12 2.76185 0.00000 -0.00060 0.00019 -0.00041 2.76144 R13 2.74953 0.00000 0.00069 0.00016 0.00085 2.75039 R14 2.06700 0.00000 0.00002 -0.00005 -0.00004 2.06696 R15 2.06167 0.00002 0.00010 -0.00003 0.00007 2.06174 R16 2.86991 0.00010 -0.00007 0.00035 0.00028 2.87019 R17 2.06877 0.00000 -0.00009 0.00002 -0.00007 2.06870 R18 2.06901 0.00000 0.00007 -0.00005 0.00002 2.06903 R19 2.06604 -0.00004 -0.00001 -0.00002 -0.00003 2.06601 R20 2.07023 -0.00008 -0.00026 0.00008 -0.00018 2.07005 R21 2.06607 0.00002 -0.00018 -0.00002 -0.00020 2.06587 R22 2.87386 -0.00011 -0.00008 -0.00032 -0.00040 2.87346 R23 2.06743 -0.00005 -0.00004 -0.00020 -0.00023 2.06720 R24 2.06956 -0.00001 -0.00001 0.00002 0.00000 2.06956 R25 2.06500 -0.00006 -0.00009 -0.00004 -0.00013 2.06487 R26 2.75351 -0.00011 0.00074 -0.00013 0.00061 2.75411 R27 2.76552 0.00035 0.00018 0.00023 0.00041 2.76593 R28 2.06652 -0.00002 -0.00019 0.00003 -0.00016 2.06636 R29 2.06992 -0.00002 0.00009 -0.00007 0.00002 2.06994 R30 2.87265 -0.00004 -0.00024 0.00003 -0.00021 2.87244 R31 2.06120 0.00014 -0.00024 0.00021 -0.00003 2.06118 R32 2.06650 -0.00005 0.00003 -0.00011 -0.00008 2.06642 R33 2.86914 0.00011 0.00011 0.00011 0.00023 2.86936 R34 2.06913 -0.00003 -0.00004 -0.00006 -0.00009 2.06903 R35 2.06664 0.00000 -0.00011 0.00007 -0.00004 2.06660 R36 2.06930 -0.00005 -0.00005 -0.00006 -0.00011 2.06919 R37 2.06976 -0.00001 0.00009 -0.00003 0.00007 2.06983 R38 2.06602 -0.00006 -0.00015 0.00000 -0.00015 2.06587 R39 2.06737 -0.00005 -0.00014 -0.00001 -0.00015 2.06723 R40 2.07986 -0.00007 -0.00032 0.00001 -0.00030 2.07956 R41 2.07733 -0.00002 0.00000 -0.00005 -0.00005 2.07728 R42 2.07611 0.00005 0.00022 0.00006 0.00027 2.07638 A1 2.24103 0.00025 0.00066 0.00106 0.00171 2.24274 A2 1.84129 -0.00042 -0.00177 -0.00200 -0.00377 1.83752 A3 1.81224 0.00004 0.00050 -0.00123 -0.00074 1.81150 A4 1.80243 -0.00017 -0.00007 0.00030 0.00024 1.80267 A5 1.95310 0.00034 0.00054 0.00157 0.00213 1.95522 A6 1.75234 -0.00022 -0.00036 -0.00015 -0.00050 1.75184 A7 2.57103 -0.00041 -0.00187 -0.00227 -0.00414 2.56688 A8 1.92518 -0.00016 -0.00148 -0.00276 -0.00426 1.92092 A9 1.98700 -0.00001 0.00172 0.00247 0.00426 1.99126 A10 2.01646 0.00015 -0.00065 0.00007 -0.00056 2.01590 A11 1.83021 0.00011 0.00153 -0.00039 0.00111 1.83132 A12 1.83651 -0.00007 -0.00022 -0.00034 -0.00056 1.83595 A13 1.85335 -0.00003 -0.00092 0.00079 -0.00008 1.85327 A14 1.63233 0.00005 -0.00173 -0.00191 -0.00353 1.62880 A15 1.58493 0.00005 -0.00220 -0.00520 -0.00734 1.57759 A16 2.13533 -0.00022 0.00016 -0.00020 -0.00002 2.13531 A17 2.13069 0.00029 -0.00024 -0.00032 -0.00053 2.13016 A18 2.01081 -0.00009 -0.00049 0.00031 -0.00017 2.01064 A19 1.88267 0.00005 0.00019 0.00091 0.00110 1.88377 A20 1.83979 -0.00006 -0.00005 -0.00075 -0.00080 1.83899 A21 1.94565 0.00008 -0.00008 0.00074 0.00066 1.94630 A22 1.90091 -0.00001 0.00015 -0.00060 -0.00045 1.90046 A23 1.95999 -0.00009 -0.00009 -0.00030 -0.00039 1.95960 A24 1.93010 0.00004 -0.00010 -0.00002 -0.00013 1.92998 A25 1.95878 -0.00006 0.00019 -0.00012 0.00007 1.95885 A26 1.90752 0.00007 -0.00005 0.00038 0.00033 1.90785 A27 1.92411 0.00006 0.00020 0.00026 0.00046 1.92457 A28 1.88059 -0.00002 0.00007 -0.00033 -0.00026 1.88033 A29 1.90890 -0.00003 -0.00016 -0.00043 -0.00059 1.90831 A30 1.88188 -0.00002 -0.00028 0.00024 -0.00004 1.88184 A31 1.88549 -0.00012 -0.00168 0.00151 -0.00017 1.88532 A32 1.83495 -0.00006 0.00080 -0.00165 -0.00085 1.83410 A33 1.96358 0.00020 0.00038 0.00059 0.00097 1.96455 A34 1.88057 0.00003 0.00027 -0.00001 0.00026 1.88082 A35 1.95446 0.00000 0.00009 0.00062 0.00071 1.95518 A36 1.93888 -0.00006 0.00013 -0.00116 -0.00103 1.93786 A37 1.95099 0.00006 0.00077 0.00022 0.00099 1.95197 A38 1.90609 -0.00004 -0.00015 -0.00063 -0.00078 1.90531 A39 1.93243 -0.00005 -0.00090 0.00024 -0.00066 1.93177 A40 1.87810 -0.00002 -0.00030 -0.00007 -0.00037 1.87773 A41 1.89812 0.00007 0.00078 0.00060 0.00138 1.89950 A42 1.89660 -0.00001 -0.00020 -0.00038 -0.00059 1.89602 A43 2.09971 -0.00011 0.00071 0.00178 0.00247 2.10218 A44 2.15809 0.00133 0.00007 -0.00155 -0.00150 2.15659 A45 2.00804 -0.00121 -0.00180 -0.00039 -0.00220 2.00584 A46 1.83675 -0.00006 -0.00035 -0.00037 -0.00072 1.83602 A47 1.87955 0.00003 -0.00079 0.00036 -0.00044 1.87911 A48 1.96167 0.00004 0.00045 0.00039 0.00083 1.96251 A49 1.88047 0.00002 0.00029 -0.00012 0.00017 1.88064 A50 1.94031 0.00001 0.00127 -0.00053 0.00073 1.94104 A51 1.95888 -0.00005 -0.00088 0.00025 -0.00063 1.95825 A52 1.85527 0.00063 0.00093 -0.00038 0.00055 1.85583 A53 1.88009 -0.00010 -0.00010 0.00066 0.00056 1.88064 A54 1.93928 -0.00032 -0.00002 -0.00073 -0.00076 1.93852 A55 1.88435 -0.00039 -0.00104 -0.00024 -0.00128 1.88308 A56 1.94451 -0.00003 0.00080 -0.00021 0.00059 1.94510 A57 1.95597 0.00023 -0.00055 0.00088 0.00033 1.95630 A58 0.74180 0.00004 0.00014 0.00058 0.00072 0.74252 A59 2.52388 -0.00036 -0.00177 -0.00345 -0.00539 2.51849 A60 2.50902 0.00001 0.00100 0.00510 0.00576 2.51478 A61 1.90788 0.00006 0.00045 0.00000 0.00046 1.90834 A62 1.92995 -0.00012 -0.00016 -0.00030 -0.00047 1.92948 A63 1.95513 0.00001 -0.00104 0.00030 -0.00074 1.95439 A64 1.88292 0.00005 0.00015 0.00044 0.00059 1.88351 A65 1.88150 -0.00003 0.00035 -0.00014 0.00021 1.88171 A66 1.90446 0.00003 0.00031 -0.00029 0.00002 1.90448 A67 1.90536 -0.00001 -0.00034 -0.00002 -0.00036 1.90500 A68 1.92987 -0.00001 0.00101 0.00012 0.00113 1.93100 A69 1.95046 0.00010 -0.00029 0.00036 0.00008 1.95054 A70 1.89629 0.00002 -0.00048 0.00031 -0.00018 1.89611 A71 1.88052 -0.00006 -0.00019 -0.00029 -0.00047 1.88004 A72 1.89997 -0.00006 0.00025 -0.00049 -0.00024 1.89972 A73 1.94949 0.00032 0.00189 0.00140 0.00328 1.95277 A74 1.97798 -0.00023 -0.00089 -0.00082 -0.00171 1.97627 A75 1.97368 -0.00004 -0.00087 -0.00043 -0.00129 1.97239 A76 1.84691 0.00002 0.00089 -0.00009 0.00080 1.84770 A77 1.84899 -0.00009 -0.00052 -0.00003 -0.00055 1.84845 A78 1.85683 0.00002 -0.00048 -0.00002 -0.00049 1.85633 D1 2.13190 0.00003 0.00190 0.00407 0.00598 2.13789 D2 -0.88303 0.00010 0.00679 0.00616 0.01294 -0.87009 D3 -0.25386 0.00011 0.00229 0.00386 0.00615 -0.24771 D4 3.01439 0.00019 0.00717 0.00595 0.01311 3.02750 D5 -2.27247 -0.00012 0.00181 0.00213 0.00396 -2.26851 D6 0.99578 -0.00005 0.00670 0.00422 0.01092 1.00670 D7 2.96409 -0.00055 0.00275 -0.00480 -0.00204 2.96205 D8 -0.38654 -0.00063 -0.00369 -0.00577 -0.00948 -0.39601 D9 -0.83991 0.00015 0.00466 -0.00306 0.00162 -0.83829 D10 2.09265 0.00007 -0.00177 -0.00403 -0.00582 2.08683 D11 1.06230 -0.00004 0.00460 -0.00227 0.00235 1.06465 D12 -2.28833 -0.00012 -0.00183 -0.00324 -0.00509 -2.29342 D13 -0.54729 0.00003 0.00916 -0.00129 0.00789 -0.53940 D14 1.50442 0.00005 0.01118 -0.00210 0.00910 1.51351 D15 -2.62681 0.00014 0.01106 0.00118 0.01220 -2.61461 D16 -1.46224 -0.00007 -0.00582 -0.01154 -0.01737 -1.47961 D17 0.62195 0.00003 -0.00396 -0.01123 -0.01518 0.60677 D18 2.73706 -0.00015 -0.00591 -0.01220 -0.01811 2.71895 D19 1.36768 0.00029 -0.00410 -0.00383 -0.00792 1.35976 D20 -2.80971 0.00016 -0.00394 -0.00609 -0.01000 -2.81970 D21 -0.87069 0.00011 -0.00392 -0.00632 -0.01019 -0.88088 D22 -1.37683 -0.00019 0.00226 0.00034 0.00265 -1.37418 D23 2.77864 -0.00003 0.00472 0.00404 0.00880 2.78744 D24 0.84405 -0.00011 0.00348 0.00431 0.00782 0.85187 D25 0.50932 -0.00004 0.00208 0.00231 0.00449 0.51381 D26 2.63302 0.00016 0.00419 0.01336 0.01759 2.65061 D27 -0.50870 0.00004 -0.00199 -0.00241 -0.00444 -0.51314 D28 -2.66460 0.00063 0.00147 0.00513 0.00663 -2.65797 D29 -2.38433 0.00004 0.00576 0.00262 0.00841 -2.37592 D30 -0.35552 0.00002 0.00599 0.00198 0.00800 -0.34752 D31 1.73937 0.00007 0.00579 0.00189 0.00772 1.74708 D32 0.63868 -0.00001 0.00128 0.00062 0.00187 0.64055 D33 2.66749 -0.00003 0.00151 -0.00002 0.00146 2.66895 D34 -1.52081 0.00003 0.00131 -0.00010 0.00118 -1.51963 D35 -2.52195 -0.00003 -0.00154 -0.00122 -0.00273 -2.52468 D36 -0.51755 -0.00007 -0.00160 -0.00135 -0.00293 -0.52048 D37 1.59489 -0.00007 -0.00070 -0.00350 -0.00418 1.59071 D38 0.73788 0.00005 0.00301 0.00077 0.00375 0.74163 D39 2.74228 0.00001 0.00295 0.00063 0.00356 2.74583 D40 -1.42847 0.00001 0.00385 -0.00152 0.00230 -1.42617 D41 1.03708 -0.00001 -0.00210 0.00043 -0.00166 1.03542 D42 3.12227 -0.00002 -0.00192 0.00020 -0.00172 3.12055 D43 -1.09544 0.00004 -0.00217 0.00089 -0.00129 -1.09673 D44 -1.07794 -0.00006 -0.00222 -0.00105 -0.00327 -1.08122 D45 1.00725 -0.00007 -0.00205 -0.00129 -0.00333 1.00391 D46 3.07272 -0.00001 -0.00230 -0.00060 -0.00290 3.06982 D47 3.07785 -0.00001 -0.00227 -0.00005 -0.00233 3.07552 D48 -1.12015 -0.00003 -0.00210 -0.00028 -0.00238 -1.12253 D49 0.94532 0.00003 -0.00235 0.00040 -0.00195 0.94337 D50 1.08981 0.00003 0.00162 0.00291 0.00453 1.09433 D51 -3.11712 0.00002 0.00162 0.00255 0.00417 -3.11295 D52 -1.02942 -0.00006 0.00073 0.00182 0.00255 -1.02687 D53 -1.03788 0.00004 0.00347 0.00004 0.00351 -1.03438 D54 1.03838 0.00003 0.00347 -0.00032 0.00315 1.04153 D55 3.12608 -0.00005 0.00257 -0.00105 0.00153 3.12761 D56 -3.14156 0.00005 0.00297 0.00043 0.00340 -3.13816 D57 -1.06530 0.00003 0.00297 0.00008 0.00305 -1.06226 D58 1.02240 -0.00004 0.00207 -0.00065 0.00142 1.02382 D59 -0.61583 0.00008 -0.00525 -0.00285 -0.00808 -0.62390 D60 -2.61831 0.00007 -0.00506 -0.00270 -0.00773 -2.62605 D61 1.49844 0.00008 -0.00367 -0.00353 -0.00717 1.49127 D62 2.71763 -0.00012 0.00055 -0.00181 -0.00127 2.71636 D63 0.71514 -0.00013 0.00074 -0.00165 -0.00093 0.71421 D64 -1.45129 -0.00013 0.00213 -0.00248 -0.00037 -1.45166 D65 -0.36150 -0.00036 0.00001 0.00022 0.00024 -0.36127 D66 -2.37769 -0.00017 0.00080 0.00038 0.00117 -2.37651 D67 1.75689 -0.00019 0.00156 -0.00069 0.00087 1.75775 D68 2.58101 -0.00034 -0.00587 -0.00045 -0.00632 2.57469 D69 0.56483 -0.00015 -0.00509 -0.00029 -0.00538 0.55944 D70 -1.58379 -0.00017 -0.00433 -0.00137 -0.00569 -1.58948 D71 -3.11149 -0.00001 -0.00306 -0.00124 -0.00430 -3.11579 D72 -1.02620 0.00001 -0.00325 -0.00080 -0.00405 -1.03026 D73 1.09323 0.00000 -0.00243 -0.00110 -0.00352 1.08971 D74 -1.05769 -0.00005 -0.00236 -0.00182 -0.00418 -1.06186 D75 1.02760 -0.00003 -0.00255 -0.00138 -0.00393 1.02367 D76 -3.13615 -0.00004 -0.00173 -0.00167 -0.00340 -3.13955 D77 1.04991 -0.00005 -0.00170 -0.00218 -0.00388 1.04604 D78 3.13520 -0.00003 -0.00189 -0.00174 -0.00363 3.13157 D79 -1.02855 -0.00004 -0.00107 -0.00203 -0.00310 -1.03165 D80 -2.57550 0.00015 0.00149 -0.00384 -0.00242 -2.57792 D81 -1.23986 -0.00015 0.00019 -0.00063 -0.00036 -1.24022 D82 -0.56220 0.00016 0.00135 -0.00339 -0.00212 -0.56432 D83 0.77343 -0.00014 0.00004 -0.00017 -0.00005 0.77338 D84 1.59265 0.00016 0.00047 -0.00258 -0.00219 1.59046 D85 2.92829 -0.00014 -0.00083 0.00063 -0.00013 2.92816 D86 3.12450 -0.00026 -0.00220 0.00138 -0.00081 3.12368 D87 -1.08821 -0.00023 -0.00183 0.00175 -0.00009 -1.08830 D88 1.04024 -0.00027 -0.00227 0.00136 -0.00091 1.03933 D89 -1.09342 0.00030 -0.00053 0.00029 -0.00023 -1.09365 D90 0.97706 0.00033 -0.00016 0.00065 0.00049 0.97755 D91 3.10551 0.00029 -0.00060 0.00027 -0.00033 3.10518 D92 1.02012 -0.00007 -0.00168 0.00045 -0.00123 1.01890 D93 3.09060 -0.00004 -0.00131 0.00081 -0.00050 3.09010 D94 -1.06413 -0.00008 -0.00175 0.00043 -0.00132 -1.06546 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.046826 0.001800 NO RMS Displacement 0.014051 0.001200 NO Predicted change in Energy=-1.316689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.462236 -0.288141 0.868066 2 12 0 3.812149 -0.468511 -0.166490 3 17 0 1.297497 -1.159083 -0.459297 4 17 0 -0.713585 -0.379420 3.164593 5 6 0 3.697705 1.452743 0.751912 6 1 0 4.627691 1.664919 1.300283 7 1 0 3.592025 2.286047 0.039458 8 1 0 2.891834 1.577309 1.491540 9 8 0 -2.159271 -1.192026 0.173436 10 6 0 -3.035767 -1.979126 1.038074 11 1 0 -3.310382 -2.890490 0.499209 12 1 0 -2.424465 -2.249318 1.900419 13 6 0 -4.251342 -1.179997 1.474700 14 1 0 -4.849357 -0.837613 0.624088 15 1 0 -4.892142 -1.808902 2.101299 16 1 0 -3.943114 -0.317195 2.071222 17 6 0 -2.488573 -1.231522 -1.243714 18 1 0 -3.576561 -1.149488 -1.341225 19 1 0 -2.046699 -0.324163 -1.663895 20 6 0 -1.946190 -2.472914 -1.934293 21 1 0 -2.382578 -3.389170 -1.526019 22 1 0 -2.199409 -2.431679 -2.998985 23 1 0 -0.859238 -2.525549 -1.835722 24 8 0 -0.727812 1.591703 0.146944 25 6 0 -1.879771 2.384370 0.557705 26 1 0 -2.698961 1.667450 0.660791 27 1 0 -2.129348 3.060327 -0.267295 28 6 0 0.304880 2.333822 -0.577713 29 1 0 1.256838 1.871003 -0.314540 30 1 0 0.311429 3.357555 -0.193426 31 6 0 0.060510 2.287791 -2.075615 32 1 0 0.836983 2.865487 -2.587600 33 1 0 0.110831 1.258390 -2.441340 34 1 0 -0.909705 2.717398 -2.345938 35 6 0 -1.635853 3.131628 1.858705 36 1 0 -2.540777 3.686044 2.129689 37 1 0 -1.399212 2.433155 2.665707 38 1 0 -0.818941 3.853111 1.764916 39 6 0 5.044177 -1.943884 -1.047761 40 1 0 5.217367 -1.748603 -2.116813 41 1 0 6.040892 -2.007321 -0.588534 42 1 0 4.612900 -2.952935 -0.991932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.401501 0.000000 3 Cl 2.370040 2.624139 0.000000 4 Cl 2.312043 5.620171 4.217215 0.000000 5 C 4.511017 2.132551 3.748288 5.351385 0.000000 6 H 5.468877 2.714416 4.707579 6.015330 1.100274 7 H 4.873404 2.771003 4.169237 5.950585 1.101434 8 H 3.888240 2.789520 3.719613 4.430230 1.100906 9 O 2.044369 6.024689 3.514353 3.420139 6.452410 10 C 3.084055 7.115257 4.657441 3.531809 7.563019 11 H 3.875592 7.552456 5.014883 4.489220 8.248685 12 H 2.960120 6.807257 4.539810 2.832272 7.246053 13 C 3.939636 8.259516 5.876256 4.001548 8.404825 14 H 4.428123 8.705340 6.249870 4.875317 8.849539 15 H 4.843309 9.094185 6.729825 4.542505 9.286799 16 H 3.683061 8.073063 5.880161 3.410159 7.953324 17 C 3.075000 6.437523 3.867154 4.828026 7.032626 18 H 3.914320 7.512440 4.953213 5.393703 8.004234 19 H 2.987080 6.048897 3.651273 5.009445 6.480100 20 C 3.850788 6.348325 3.797798 5.648068 7.381059 21 H 4.362996 6.982350 4.433298 5.817729 8.099563 22 H 4.750433 6.929350 4.505315 6.664018 7.995869 23 H 3.531866 5.370252 2.900566 5.443366 6.579391 24 O 2.030852 4.995394 3.469327 3.604404 4.468836 25 C 3.041060 6.407913 4.866764 3.974216 5.658081 26 H 2.978295 6.902266 5.021510 3.794789 6.400917 27 H 3.909034 6.911168 5.439076 5.061037 6.130061 28 C 3.090863 4.508116 3.633139 4.733266 3.749062 29 H 3.002612 3.467687 3.033814 4.588173 2.696311 30 H 3.875103 5.185995 4.630663 5.127565 3.998605 31 C 3.946384 5.031575 4.002944 5.930684 4.682029 32 H 4.855406 5.082216 4.575906 6.783908 4.618649 33 H 3.697612 4.675134 3.343777 5.898183 4.806277 34 H 4.423044 6.098846 4.843373 6.324136 5.694230 35 C 3.748809 6.836896 5.691035 3.857899 5.700043 36 H 4.658988 7.930475 6.701526 4.575768 6.767906 37 H 3.393360 6.602976 5.471934 2.937609 5.531942 38 H 4.252241 6.622216 5.877799 4.459206 5.214214 39 C 6.060732 2.114535 3.872960 7.303650 4.072946 40 H 6.580300 2.723423 4.296543 8.058790 4.559339 41 H 6.882437 2.741049 4.820374 7.896770 4.388549 42 H 6.026419 2.737685 3.807033 7.229877 4.825823 6 7 8 9 10 6 H 0.000000 7 H 1.745876 0.000000 8 H 1.748558 1.760999 0.000000 9 O 7.449481 6.722525 5.909338 0.000000 10 C 8.489782 7.944593 6.927504 1.461291 0.000000 11 H 9.187299 8.640088 7.708011 2.077490 1.093788 12 H 8.087912 7.760855 6.563025 2.042221 1.091024 13 C 9.325298 8.694353 7.656891 2.463776 1.518839 14 H 9.825189 9.019755 8.155389 2.750502 2.182555 15 H 10.165445 9.643697 8.510495 3.400849 2.146056 16 H 8.830731 8.226983 7.116297 2.747547 2.157010 17 C 8.093362 7.140973 6.657322 1.455443 2.462699 18 H 9.066873 8.068321 7.569684 2.074782 2.577173 19 H 7.569034 6.442811 6.161288 2.035103 3.319306 20 C 8.414277 7.564075 7.179633 2.475602 3.204055 21 H 9.092615 8.387770 7.847993 2.786657 2.998241 22 H 9.048487 8.064105 7.884007 3.406261 4.147547 23 H 7.582937 6.817734 6.478786 2.739541 3.646170 24 O 5.478773 4.376603 3.861344 3.130324 4.344145 25 C 6.589089 5.497163 4.928652 3.607824 4.539514 26 H 7.354508 6.351789 5.652898 2.950489 3.681481 27 H 7.075453 5.781670 5.523143 4.275236 5.284096 28 C 4.760356 3.344922 3.398007 4.366677 5.689658 29 H 3.743364 2.398056 2.453853 4.614116 5.922796 30 H 4.870965 3.458999 3.559055 5.190148 6.418760 31 C 5.713475 4.116446 4.609313 4.700509 6.122791 32 H 5.561156 3.850641 4.745650 5.750154 7.184287 33 H 5.879373 4.396493 4.827342 4.242046 5.699904 34 H 6.713076 5.112900 5.520665 4.815834 6.166767 35 C 6.457171 5.599587 4.801111 4.669913 5.362183 36 H 7.493984 6.628749 5.862359 5.269539 5.790578 37 H 6.227209 5.641921 4.530366 4.464420 4.979532 38 H 5.888112 4.988939 4.361635 5.457353 6.281530 39 C 4.325532 4.602511 4.845558 7.344813 8.344905 40 H 4.865839 4.854858 5.430470 7.744017 8.838590 41 H 4.364643 4.982402 5.205079 8.275746 9.221300 42 H 5.155486 5.436256 5.445440 7.093742 7.973163 11 12 13 14 15 11 H 0.000000 12 H 1.777453 0.000000 13 C 2.182378 2.159204 0.000000 14 H 2.568724 3.082537 1.094710 0.000000 15 H 2.497697 2.514706 1.094885 1.768442 0.000000 16 H 3.081140 2.463446 1.093285 1.785024 1.768262 17 C 2.542700 3.305389 3.240337 3.035976 4.159282 18 H 2.547378 3.611815 2.895806 2.362146 3.743869 19 H 3.586356 4.068571 3.929845 3.654229 4.947493 20 C 2.820873 3.870887 4.313536 4.200941 5.040392 21 H 2.282773 3.611301 4.168578 4.149506 4.685360 22 H 3.698937 4.907960 5.078484 4.763395 5.800997 23 H 3.404878 4.060171 4.927045 4.982052 5.681376 24 O 5.184960 4.550468 4.675523 4.807950 5.720600 25 C 5.465731 4.854961 4.378349 4.382240 5.388933 26 H 4.601604 4.117415 3.343694 3.301650 4.355472 27 H 6.115112 5.742683 5.051510 4.836006 6.078870 28 C 6.443859 5.881806 6.108885 6.169967 7.165773 29 H 6.647819 5.952738 6.545993 6.745609 7.562271 30 H 7.255020 6.580755 6.647623 6.700856 7.683436 31 C 6.693820 6.524516 6.574371 6.415866 7.665394 32 H 7.736944 7.545899 7.665460 7.507487 8.755488 33 H 6.129007 6.130466 6.348988 6.196252 7.421158 34 H 6.731012 6.707781 6.399492 6.081120 7.491670 35 C 6.396732 5.438588 5.057504 5.254119 5.922086 36 H 6.819205 5.940927 5.199364 5.297155 5.976968 37 H 6.057019 4.854108 4.754788 5.173938 5.523963 38 H 7.299689 6.311554 6.098998 6.288771 6.983017 39 C 8.549143 8.035277 9.661936 10.094599 10.424262 40 H 8.992774 8.647917 10.142915 10.472888 10.954373 41 H 9.455660 8.826988 10.529552 11.019809 11.260808 42 H 8.062618 7.641026 9.370291 9.829568 10.060950 16 17 18 19 20 16 H 0.000000 17 C 3.733696 0.000000 18 H 3.531554 1.095424 0.000000 19 H 4.188978 1.093209 1.767980 0.000000 20 C 4.967795 1.520570 2.182039 2.168029 0.000000 21 H 4.981210 2.178618 2.544783 3.086437 1.093913 22 H 5.763554 2.145920 2.507734 2.499482 1.095166 23 H 5.445303 2.163264 3.085759 2.507127 1.092680 24 O 4.205342 3.606219 4.224233 2.947736 4.726216 25 C 3.721098 4.085392 4.355822 3.507068 5.459641 26 H 2.734236 3.474974 3.565584 3.129878 4.944062 27 H 4.490664 4.416153 4.579333 3.662253 5.781798 28 C 5.664821 4.578058 5.270862 3.711415 5.478353 29 H 6.125322 4.951478 5.791303 4.189614 5.634945 30 H 6.060821 5.477476 6.061958 4.612818 6.490134 31 C 6.325441 4.424415 5.057914 3.381146 5.168281 32 H 7.394823 5.445258 6.095313 4.398036 6.055691 33 H 6.267388 3.793530 4.539271 2.786365 4.290812 34 H 6.158054 4.393369 4.803579 3.317986 5.308776 35 C 4.154876 5.421182 5.686287 4.951767 6.774515 36 H 4.242155 5.963642 6.041727 5.542306 7.402855 37 H 3.793319 5.468102 5.799284 5.173732 6.747497 38 H 5.219744 6.139465 6.502198 5.542000 7.414408 39 C 9.651195 7.568896 8.662235 7.299565 7.066191 40 H 10.173641 7.772464 8.848369 7.416254 7.202395 41 H 10.469536 8.589697 9.684927 8.330579 8.113034 42 H 9.462315 7.311469 8.392955 7.191122 6.643804 21 22 23 24 25 21 H 0.000000 22 H 1.766343 0.000000 23 H 1.778291 1.777090 0.000000 24 O 5.508734 5.315080 4.571652 0.000000 25 C 6.158611 5.995544 5.556733 1.457414 0.000000 26 H 5.518301 5.517824 5.215208 2.038432 1.093468 27 H 6.576057 6.134262 5.939289 2.071896 1.095368 28 C 6.393305 5.902883 5.152790 1.463667 2.462606 29 H 6.510180 6.137179 5.110914 2.056650 3.295857 30 H 7.385917 6.905846 6.219205 2.077042 2.512497 31 C 6.204725 5.313497 4.906295 2.458812 3.272368 32 H 7.114300 6.119550 5.701382 3.398359 4.183918 33 H 5.353009 4.389167 3.952973 2.741101 3.771551 34 H 6.334966 5.348159 5.267956 2.741302 3.079460 35 C 7.384766 7.407101 6.801145 2.475083 1.520030 36 H 7.965418 7.990393 7.558832 3.406521 2.145325 37 H 7.241343 7.509705 6.718868 2.739158 2.162636 38 H 8.107148 8.006188 7.324857 2.782104 2.177136 39 C 7.581179 7.517630 5.984107 6.873395 8.321801 40 H 7.797413 7.500226 6.132519 7.185220 8.637354 41 H 8.587387 8.596098 7.031062 7.701250 9.128949 42 H 7.029385 7.120921 5.553282 7.104504 8.546519 26 27 28 29 30 26 H 0.000000 27 H 1.768024 0.000000 28 C 3.316776 2.559225 0.000000 29 H 4.079344 3.589287 1.090727 0.000000 30 H 3.556485 2.459917 1.093503 1.765872 0.000000 31 C 3.935406 2.943180 1.518402 2.169400 2.179447 32 H 4.948761 3.771061 2.146031 2.516362 2.500082 33 H 4.205410 3.604421 2.160398 2.492369 3.082183 34 H 3.652977 2.434314 2.179213 3.088183 2.556223 35 C 2.170026 2.183689 3.215443 3.831427 2.837991 36 H 2.501481 2.511241 4.154069 4.867290 3.693216 37 H 2.509052 3.086899 3.665183 4.031438 3.457665 38 H 3.087181 2.544712 3.009838 3.544256 2.314825 39 C 8.713041 8.781271 6.401614 5.425395 7.157797 40 H 9.058297 8.973335 6.570202 5.659993 7.337608 41 H 9.562938 9.619619 7.193571 6.164709 7.859055 42 H 8.805837 9.063240 6.832307 5.915436 7.678707 31 32 33 34 35 31 C 0.000000 32 H 1.094885 0.000000 33 H 1.093597 1.769591 0.000000 34 H 1.094968 1.769535 1.783060 0.000000 35 C 4.366759 5.094642 5.005029 4.286945 0.000000 36 H 5.138715 5.859641 5.815397 4.861060 1.095306 37 H 4.963069 5.725794 5.453644 5.043511 1.093214 38 H 4.239498 4.760450 5.028881 4.265818 1.093929 39 C 6.618194 6.572795 6.044380 7.672127 8.878693 40 H 6.548843 6.379594 5.934984 7.585426 9.305269 41 H 7.511615 7.404133 7.018787 8.586166 9.556683 42 H 7.025940 7.117425 6.332824 8.030267 9.175781 36 37 38 39 40 36 H 0.000000 37 H 1.777700 0.000000 38 H 1.767963 1.778880 0.000000 39 C 9.966133 8.629344 8.711628 0.000000 40 H 10.380605 9.172716 9.104067 1.100456 0.000000 41 H 10.651205 9.255434 9.324199 1.099251 1.755211 42 H 10.246738 8.861929 9.133858 1.098772 1.755322 41 42 41 H 0.000000 42 H 1.759567 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 0.444365 -0.068646 -0.549969 2 12 0 -3.950121 -0.310627 -0.493926 3 17 0 -1.545313 -1.201796 0.061786 4 17 0 1.165572 0.535050 -2.662067 5 6 0 -3.662335 1.789802 -0.724483 6 1 0 -4.460431 2.213411 -1.352338 7 1 0 -3.712253 2.356620 0.218587 8 1 0 -2.721932 2.088614 -1.212691 9 8 0 1.967738 -1.238565 0.150081 10 6 0 3.009716 -1.771516 -0.724914 11 1 0 3.173664 -2.818554 -0.454352 12 1 0 2.591819 -1.728175 -1.731798 13 6 0 4.283432 -0.948566 -0.639638 14 1 0 4.690230 -0.918957 0.376250 15 1 0 5.044461 -1.390688 -1.290896 16 1 0 4.098867 0.071981 -0.985602 17 6 0 1.997326 -1.730108 1.519689 18 1 0 3.041044 -1.744962 1.851932 19 1 0 1.471556 -0.971595 2.105631 20 6 0 1.332985 -3.090036 1.665912 21 1 0 1.850991 -3.860339 1.087164 22 1 0 1.360388 -3.392304 2.718182 23 1 0 0.290285 -3.046989 1.342070 24 8 0 0.541474 1.480455 0.759694 25 6 0 1.747652 2.293002 0.854349 26 1 0 2.575660 1.596269 0.697381 27 1 0 1.816407 2.667485 1.881416 28 6 0 -0.624065 2.022667 1.459584 29 1 0 -1.497684 1.718778 0.881546 30 1 0 -0.558507 3.113518 1.420944 31 6 0 -0.694216 1.505034 2.885305 32 1 0 -1.563924 1.941528 3.387154 33 1 0 -0.811537 0.417780 2.893638 34 1 0 0.196030 1.774123 3.463240 35 6 0 1.772444 3.416312 -0.169394 36 1 0 2.709773 3.973893 -0.068334 37 1 0 1.712789 3.014167 -1.184203 38 1 0 0.948552 4.120102 -0.019186 39 6 0 -5.326906 -1.911523 -0.380551 40 1 0 -5.718716 -2.044156 0.639201 41 1 0 -6.206703 -1.773245 -1.024902 42 1 0 -4.886064 -2.877868 -0.661864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3626222 0.2124938 0.1897594 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 969.2652293763 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= 8714 LenP2D= 23396. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001882 0.001256 -0.000869 Ang= -0.28 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977294129 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8714 LenP2D= 23396. 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 0.000563678 -0.000454299 0.000571213 2 12 -0.000059938 -0.000001443 -0.000083161 3 17 -0.000314795 0.000303613 0.000103061 4 17 -0.000052569 -0.000075455 -0.000147962 5 6 0.000042755 -0.000042038 0.000022871 6 1 -0.000042678 -0.000002940 -0.000010898 7 1 -0.000020618 0.000157970 -0.000136431 8 1 0.000046313 -0.000052890 0.000083981 9 8 -0.000395197 0.000211810 -0.000431092 10 6 0.000139614 0.000008235 0.000109555 11 1 -0.000012969 -0.000017221 -0.000008194 12 1 -0.000000609 -0.000027142 0.000008925 13 6 -0.000000372 -0.000045004 0.000109208 14 1 0.000016635 0.000024022 -0.000032461 15 1 -0.000012417 0.000001675 -0.000035883 16 1 -0.000031145 0.000013097 -0.000033685 17 6 0.000127406 -0.000225235 0.000095564 18 1 0.000029672 -0.000031992 0.000068289 19 1 -0.000019586 0.000108166 -0.000044492 20 6 -0.000008990 -0.000043869 0.000105366 21 1 -0.000028699 -0.000012311 -0.000004975 22 1 0.000000553 0.000016215 -0.000008428 23 1 -0.000051663 0.000004936 -0.000055224 24 8 -0.000009601 0.000112824 0.000016880 25 6 0.000256443 0.000009882 -0.000328273 26 1 -0.000024408 -0.000031254 0.000024744 27 1 -0.000049943 -0.000009557 0.000045327 28 6 -0.000106690 0.000379490 -0.000196266 29 1 -0.000043094 -0.000199746 0.000209776 30 1 0.000040756 -0.000043614 0.000039119 31 6 0.000058353 0.000005998 -0.000042750 32 1 -0.000035751 0.000012125 -0.000017974 33 1 -0.000029440 -0.000025589 0.000044227 34 1 0.000013649 -0.000018979 -0.000036995 35 6 -0.000099971 -0.000026664 0.000003559 36 1 0.000025632 0.000041731 -0.000043677 37 1 0.000045052 -0.000014531 -0.000049077 38 1 0.000032825 -0.000022312 0.000061987 39 6 -0.000060285 0.000029353 -0.000065480 40 1 0.000061859 -0.000125328 0.000003284 41 1 -0.000004848 0.000112312 0.000044736 42 1 0.000015080 -0.000004040 0.000041705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571213 RMS 0.000134291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402494 RMS 0.000087919 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 Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -2.79D-05 DEPred=-1.32D-05 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 1.7089D+00 1.8675D-01 Trust test= 2.12D+00 RLast= 6.23D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 ITU= -1 0 Eigenvalues --- 0.00115 0.00315 0.00436 0.00500 0.00505 Eigenvalues --- 0.00551 0.00667 0.00748 0.00852 0.00936 Eigenvalues --- 0.01031 0.01116 0.01226 0.01254 0.01437 Eigenvalues --- 0.01848 0.02408 0.03119 0.03956 0.04054 Eigenvalues --- 0.04413 0.04511 0.04706 0.04742 0.05346 Eigenvalues --- 0.05371 0.05409 0.05506 0.05528 0.05552 Eigenvalues --- 0.05587 0.05728 0.05838 0.05852 0.05872 Eigenvalues --- 0.05908 0.06615 0.07451 0.07910 0.08215 Eigenvalues --- 0.09127 0.09485 0.09554 0.09721 0.09795 Eigenvalues --- 0.10974 0.11135 0.11303 0.11493 0.12227 Eigenvalues --- 0.12814 0.12964 0.12986 0.13181 0.13542 Eigenvalues --- 0.13797 0.13951 0.14829 0.15200 0.15521 Eigenvalues --- 0.15932 0.15973 0.15989 0.15998 0.16000 Eigenvalues --- 0.16002 0.16016 0.16017 0.16028 0.16066 Eigenvalues --- 0.16102 0.16226 0.16313 0.16709 0.20410 Eigenvalues --- 0.20921 0.21549 0.22221 0.22371 0.23094 Eigenvalues --- 0.24620 0.24868 0.25795 0.27892 0.29016 Eigenvalues --- 0.30378 0.30475 0.30741 0.31022 0.31533 Eigenvalues --- 0.32853 0.33670 0.33684 0.33736 0.33774 Eigenvalues --- 0.34192 0.34196 0.34225 0.34250 0.34255 Eigenvalues --- 0.34270 0.34273 0.34300 0.34315 0.34327 Eigenvalues --- 0.34370 0.34384 0.34388 0.34423 0.34431 Eigenvalues --- 0.34451 0.34557 0.34567 0.34609 0.36112 Eigenvalues --- 0.36551 0.36923 0.39252 0.41365 1.86656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.72507695D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48997 0.01531 -0.67683 -0.11266 0.28421 Iteration 1 RMS(Cart)= 0.02166626 RMS(Int)= 0.00009610 Iteration 2 RMS(Cart)= 0.00027557 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47873 -0.00040 -0.00071 -0.00072 -0.00142 4.47730 R2 4.36913 -0.00014 -0.00043 -0.00076 -0.00119 4.36794 R3 3.86330 0.00029 0.00199 0.00135 0.00334 3.86664 R4 3.83775 0.00030 0.00382 0.00080 0.00461 3.84237 R5 4.02994 0.00002 -0.00056 0.00040 -0.00015 4.02979 R6 3.99589 -0.00001 -0.00012 0.00001 -0.00011 3.99578 R7 2.07922 -0.00004 -0.00023 0.00015 -0.00008 2.07914 R8 2.08141 0.00014 -0.00027 0.00008 -0.00016 2.08124 R9 2.08041 0.00003 0.00029 -0.00003 0.00029 2.08070 R10 4.53167 -0.00004 -0.00768 -0.00564 -0.01334 4.51833 R11 4.63711 -0.00001 0.00020 -0.00075 -0.00056 4.63655 R12 2.76144 0.00002 -0.00049 0.00012 -0.00037 2.76107 R13 2.75039 -0.00013 0.00066 -0.00013 0.00052 2.75091 R14 2.06696 0.00002 0.00002 0.00001 0.00004 2.06700 R15 2.06174 0.00001 0.00005 0.00001 0.00007 2.06180 R16 2.87019 0.00002 0.00023 -0.00008 0.00015 2.87034 R17 2.06870 0.00003 -0.00005 0.00010 0.00005 2.06875 R18 2.06903 -0.00002 0.00004 -0.00008 -0.00004 2.06899 R19 2.06601 -0.00002 -0.00004 0.00001 -0.00003 2.06598 R20 2.07005 -0.00004 -0.00019 0.00002 -0.00017 2.06989 R21 2.06587 0.00010 -0.00011 0.00015 0.00004 2.06590 R22 2.87346 -0.00003 -0.00032 -0.00004 -0.00035 2.87311 R23 2.06720 0.00001 -0.00016 0.00005 -0.00010 2.06709 R24 2.06956 0.00001 0.00000 0.00009 0.00009 2.06965 R25 2.06487 -0.00006 -0.00015 -0.00010 -0.00025 2.06462 R26 2.75411 -0.00026 0.00063 -0.00046 0.00017 2.75429 R27 2.76593 0.00004 0.00035 -0.00011 0.00024 2.76617 R28 2.06636 0.00004 -0.00015 0.00014 -0.00001 2.06634 R29 2.06994 -0.00003 0.00000 -0.00006 -0.00006 2.06989 R30 2.87244 -0.00002 -0.00023 -0.00003 -0.00026 2.87218 R31 2.06118 0.00004 -0.00009 0.00018 0.00010 2.06127 R32 2.06642 -0.00003 -0.00007 0.00001 -0.00005 2.06637 R33 2.86936 0.00004 0.00031 -0.00020 0.00012 2.86948 R34 2.06903 -0.00001 -0.00011 0.00005 -0.00006 2.06898 R35 2.06660 0.00000 -0.00001 -0.00003 -0.00004 2.06656 R36 2.06919 -0.00001 -0.00015 0.00010 -0.00005 2.06914 R37 2.06983 -0.00001 0.00009 -0.00006 0.00003 2.06986 R38 2.06587 -0.00001 -0.00015 0.00007 -0.00009 2.06579 R39 2.06723 0.00000 -0.00015 0.00017 0.00002 2.06725 R40 2.07956 -0.00001 -0.00026 -0.00004 -0.00030 2.07926 R41 2.07728 0.00001 -0.00005 0.00010 0.00004 2.07733 R42 2.07638 0.00000 0.00024 -0.00001 0.00023 2.07661 A1 2.24274 0.00013 0.00448 0.00072 0.00519 2.24794 A2 1.83752 0.00012 -0.00366 -0.00043 -0.00409 1.83343 A3 1.81150 -0.00035 -0.00100 -0.00222 -0.00324 1.80826 A4 1.80267 -0.00012 -0.00077 0.00079 0.00003 1.80270 A5 1.95522 0.00030 0.00015 0.00194 0.00210 1.95732 A6 1.75184 -0.00015 -0.00065 -0.00138 -0.00203 1.74981 A7 2.56688 -0.00022 -0.00358 -0.00177 -0.00535 2.56153 A8 1.92092 -0.00002 -0.00248 -0.00196 -0.00446 1.91646 A9 1.99126 0.00008 0.00226 0.00197 0.00423 1.99549 A10 2.01590 -0.00005 -0.00027 -0.00006 -0.00032 2.01558 A11 1.83132 -0.00001 0.00137 -0.00056 0.00080 1.83212 A12 1.83595 -0.00003 -0.00034 -0.00002 -0.00037 1.83558 A13 1.85327 0.00004 -0.00059 0.00049 -0.00003 1.85324 A14 1.62880 -0.00005 -0.00276 -0.00146 -0.00424 1.62457 A15 1.57759 -0.00004 -0.00662 -0.00376 -0.01038 1.56721 A16 2.13531 -0.00023 -0.00033 -0.00043 -0.00076 2.13455 A17 2.13016 0.00035 0.00050 0.00026 0.00076 2.13092 A18 2.01064 -0.00012 -0.00061 -0.00006 -0.00068 2.00996 A19 1.88377 -0.00001 0.00072 -0.00039 0.00033 1.88410 A20 1.83899 0.00003 -0.00031 0.00045 0.00014 1.83913 A21 1.94630 -0.00002 0.00020 0.00014 0.00033 1.94663 A22 1.90046 -0.00001 -0.00025 -0.00012 -0.00037 1.90009 A23 1.95960 -0.00002 -0.00027 -0.00031 -0.00058 1.95902 A24 1.92998 0.00003 -0.00008 0.00027 0.00019 1.93017 A25 1.95885 -0.00005 -0.00023 0.00006 -0.00016 1.95869 A26 1.90785 0.00002 0.00042 -0.00019 0.00023 1.90808 A27 1.92457 0.00005 0.00022 0.00038 0.00060 1.92518 A28 1.88033 0.00001 -0.00013 -0.00007 -0.00020 1.88014 A29 1.90831 -0.00002 -0.00041 -0.00024 -0.00065 1.90767 A30 1.88184 0.00000 0.00012 0.00005 0.00017 1.88201 A31 1.88532 -0.00010 -0.00070 -0.00059 -0.00128 1.88404 A32 1.83410 -0.00002 -0.00019 0.00018 -0.00002 1.83408 A33 1.96455 0.00014 0.00086 0.00040 0.00126 1.96581 A34 1.88082 0.00001 0.00014 0.00009 0.00022 1.88105 A35 1.95518 -0.00005 0.00021 -0.00057 -0.00036 1.95482 A36 1.93786 0.00002 -0.00037 0.00050 0.00013 1.93799 A37 1.95197 0.00000 0.00073 0.00017 0.00090 1.95287 A38 1.90531 -0.00004 -0.00073 -0.00038 -0.00111 1.90420 A39 1.93177 0.00004 -0.00038 0.00024 -0.00015 1.93162 A40 1.87773 0.00001 -0.00031 -0.00002 -0.00033 1.87740 A41 1.89950 0.00001 0.00114 0.00019 0.00132 1.90082 A42 1.89602 -0.00002 -0.00048 -0.00020 -0.00069 1.89533 A43 2.10218 0.00010 0.00121 0.00103 0.00226 2.10444 A44 2.15659 0.00016 -0.00015 -0.00132 -0.00148 2.15511 A45 2.00584 -0.00024 -0.00208 0.00049 -0.00157 2.00427 A46 1.83602 0.00004 -0.00072 0.00043 -0.00029 1.83574 A47 1.87911 0.00006 0.00020 -0.00054 -0.00034 1.87877 A48 1.96251 -0.00010 0.00047 -0.00011 0.00036 1.96287 A49 1.88064 -0.00001 0.00021 -0.00021 0.00001 1.88064 A50 1.94104 -0.00002 0.00025 0.00035 0.00060 1.94165 A51 1.95825 0.00003 -0.00044 0.00006 -0.00038 1.95787 A52 1.85583 0.00002 0.00038 -0.00013 0.00025 1.85607 A53 1.88064 0.00003 0.00046 -0.00017 0.00030 1.88094 A54 1.93852 -0.00005 -0.00015 -0.00043 -0.00058 1.93794 A55 1.88308 -0.00002 -0.00109 0.00029 -0.00080 1.88227 A56 1.94510 -0.00003 0.00010 0.00014 0.00024 1.94534 A57 1.95630 0.00005 0.00029 0.00028 0.00058 1.95688 A58 0.74252 0.00005 0.00041 0.00067 0.00111 0.74363 A59 2.51849 -0.00008 -0.00615 -0.00242 -0.00849 2.51000 A60 2.51478 -0.00001 0.00745 0.00371 0.01127 2.52604 A61 1.90834 0.00004 0.00043 0.00010 0.00052 1.90886 A62 1.92948 -0.00008 -0.00032 -0.00042 -0.00075 1.92873 A63 1.95439 0.00005 -0.00065 0.00030 -0.00036 1.95403 A64 1.88351 0.00003 0.00046 0.00026 0.00072 1.88423 A65 1.88171 -0.00004 0.00009 0.00001 0.00009 1.88180 A66 1.90448 -0.00001 0.00005 -0.00022 -0.00017 1.90431 A67 1.90500 0.00000 -0.00028 -0.00002 -0.00029 1.90471 A68 1.93100 -0.00007 0.00084 0.00002 0.00086 1.93185 A69 1.95054 0.00008 0.00007 0.00000 0.00007 1.95061 A70 1.89611 0.00006 -0.00006 0.00029 0.00023 1.89634 A71 1.88004 -0.00003 -0.00044 0.00010 -0.00034 1.87970 A72 1.89972 -0.00004 -0.00016 -0.00039 -0.00055 1.89918 A73 1.95277 0.00025 0.00246 0.00192 0.00439 1.95716 A74 1.97627 -0.00022 -0.00130 -0.00149 -0.00279 1.97348 A75 1.97239 -0.00001 -0.00088 -0.00034 -0.00123 1.97116 A76 1.84770 -0.00003 0.00071 -0.00024 0.00046 1.84817 A77 1.84845 -0.00004 -0.00052 0.00016 -0.00036 1.84809 A78 1.85633 0.00004 -0.00045 0.00002 -0.00044 1.85589 D1 2.13789 0.00018 0.00449 0.00358 0.00806 2.14595 D2 -0.87009 0.00022 0.00872 0.00574 0.01445 -0.85564 D3 -0.24771 0.00002 0.00188 0.00246 0.00433 -0.24338 D4 3.02750 0.00006 0.00610 0.00462 0.01072 3.03822 D5 -2.26851 -0.00021 0.00216 0.00060 0.00277 -2.26574 D6 1.00670 -0.00017 0.00639 0.00277 0.00916 1.01586 D7 2.96205 -0.00005 -0.00099 -0.00434 -0.00531 2.95675 D8 -0.39601 -0.00003 -0.00685 -0.00310 -0.00997 -0.40599 D9 -0.83829 0.00007 0.00451 -0.00369 0.00085 -0.83744 D10 2.08683 0.00009 -0.00135 -0.00245 -0.00381 2.08301 D11 1.06465 -0.00004 0.00339 -0.00283 0.00058 1.06523 D12 -2.29342 -0.00001 -0.00247 -0.00158 -0.00408 -2.29750 D13 -0.53940 -0.00001 0.00233 0.00155 0.00388 -0.53553 D14 1.51351 0.00002 0.00376 0.00074 0.00451 1.51803 D15 -2.61461 0.00009 0.00482 0.00308 0.00788 -2.60673 D16 -1.47961 -0.00002 -0.01258 -0.01210 -0.02469 -1.50430 D17 0.60677 -0.00003 -0.01081 -0.01208 -0.02290 0.58387 D18 2.71895 -0.00014 -0.01307 -0.01344 -0.02650 2.69245 D19 1.35976 0.00000 -0.00841 -0.00265 -0.01107 1.34869 D20 -2.81970 0.00001 -0.00929 -0.00433 -0.01361 -2.83331 D21 -0.88088 -0.00001 -0.00933 -0.00438 -0.01370 -0.89458 D22 -1.37418 -0.00009 0.00450 -0.00001 0.00449 -1.36969 D23 2.78744 0.00000 0.00806 0.00252 0.01058 2.79803 D24 0.85187 0.00000 0.00691 0.00296 0.00986 0.86173 D25 0.51381 -0.00002 0.00417 0.00164 0.00580 0.51961 D26 2.65061 0.00004 0.02016 0.00978 0.02995 2.68056 D27 -0.51314 -0.00001 -0.00409 -0.00170 -0.00579 -0.51894 D28 -2.65797 0.00008 0.00929 0.00341 0.01267 -2.64530 D29 -2.37592 0.00000 0.00414 0.00380 0.00794 -2.36798 D30 -0.34752 0.00000 0.00403 0.00369 0.00773 -0.33978 D31 1.74708 0.00005 0.00385 0.00437 0.00823 1.75531 D32 0.64055 0.00000 0.00028 0.00180 0.00207 0.64262 D33 2.66895 0.00000 0.00018 0.00169 0.00186 2.67082 D34 -1.51963 0.00004 -0.00001 0.00237 0.00236 -1.51727 D35 -2.52468 -0.00001 -0.00069 0.00128 0.00060 -2.52408 D36 -0.52048 -0.00006 -0.00093 0.00120 0.00028 -0.52020 D37 1.59071 0.00004 -0.00103 0.00216 0.00114 1.59185 D38 0.74163 0.00004 0.00326 0.00333 0.00658 0.74821 D39 2.74583 -0.00001 0.00301 0.00325 0.00626 2.75209 D40 -1.42617 0.00009 0.00292 0.00421 0.00712 -1.41905 D41 1.03542 -0.00004 -0.00313 -0.00095 -0.00408 1.03133 D42 3.12055 -0.00005 -0.00315 -0.00113 -0.00428 3.11627 D43 -1.09673 -0.00001 -0.00261 -0.00096 -0.00357 -1.10030 D44 -1.08122 0.00000 -0.00401 -0.00032 -0.00433 -1.08555 D45 1.00391 -0.00002 -0.00404 -0.00049 -0.00453 0.99939 D46 3.06982 0.00003 -0.00350 -0.00033 -0.00382 3.06600 D47 3.07552 0.00000 -0.00345 -0.00014 -0.00358 3.07194 D48 -1.12253 -0.00001 -0.00347 -0.00031 -0.00378 -1.12631 D49 0.94337 0.00003 -0.00293 -0.00014 -0.00307 0.94030 D50 1.09433 -0.00003 0.00361 -0.00078 0.00284 1.09717 D51 -3.11295 -0.00005 0.00321 -0.00095 0.00226 -3.11068 D52 -1.02687 -0.00007 0.00192 -0.00130 0.00063 -1.02624 D53 -1.03438 0.00004 0.00374 0.00012 0.00385 -1.03052 D54 1.04153 0.00002 0.00334 -0.00005 0.00328 1.04481 D55 3.12761 0.00000 0.00205 -0.00040 0.00164 3.12925 D56 -3.13816 0.00005 0.00368 0.00004 0.00372 -3.13444 D57 -1.06226 0.00003 0.00328 -0.00013 0.00315 -1.05911 D58 1.02382 0.00001 0.00199 -0.00048 0.00151 1.02534 D59 -0.62390 0.00004 -0.00581 -0.00234 -0.00812 -0.63202 D60 -2.62605 0.00001 -0.00580 -0.00207 -0.00784 -2.63389 D61 1.49127 -0.00001 -0.00570 -0.00169 -0.00736 1.48391 D62 2.71636 -0.00003 -0.00051 -0.00326 -0.00380 2.71256 D63 0.71421 -0.00006 -0.00050 -0.00299 -0.00352 0.71069 D64 -1.45166 -0.00008 -0.00039 -0.00261 -0.00304 -1.45470 D65 -0.36127 -0.00002 0.00228 -0.00059 0.00170 -0.35956 D66 -2.37651 -0.00002 0.00314 -0.00078 0.00237 -2.37415 D67 1.75775 -0.00007 0.00255 -0.00075 0.00181 1.75956 D68 2.57469 0.00004 -0.00294 0.00067 -0.00228 2.57241 D69 0.55944 0.00004 -0.00208 0.00048 -0.00162 0.55782 D70 -1.58948 -0.00001 -0.00267 0.00051 -0.00217 -1.59165 D71 -3.11579 0.00000 -0.00402 -0.00216 -0.00618 -3.12197 D72 -1.03026 0.00003 -0.00376 -0.00179 -0.00556 -1.03581 D73 1.08971 -0.00002 -0.00334 -0.00227 -0.00561 1.08410 D74 -1.06186 -0.00002 -0.00445 -0.00145 -0.00589 -1.06776 D75 1.02367 0.00000 -0.00419 -0.00109 -0.00527 1.01840 D76 -3.13955 -0.00004 -0.00376 -0.00156 -0.00533 3.13831 D77 1.04604 -0.00003 -0.00430 -0.00142 -0.00572 1.04032 D78 3.13157 0.00000 -0.00404 -0.00106 -0.00510 3.12647 D79 -1.03165 -0.00005 -0.00362 -0.00153 -0.00515 -1.03680 D80 -2.57792 -0.00007 -0.00743 -0.00488 -0.01227 -2.59019 D81 -1.24022 -0.00007 -0.00508 -0.00208 -0.00719 -1.24741 D82 -0.56432 -0.00003 -0.00723 -0.00500 -0.01219 -0.57651 D83 0.77338 -0.00004 -0.00488 -0.00219 -0.00711 0.76627 D84 1.59046 0.00000 -0.00754 -0.00436 -0.01186 1.57860 D85 2.92816 -0.00001 -0.00519 -0.00155 -0.00678 2.92138 D86 3.12368 0.00002 -0.00169 0.00145 -0.00024 3.12344 D87 -1.08830 0.00003 -0.00105 0.00157 0.00051 -1.08778 D88 1.03933 0.00001 -0.00167 0.00119 -0.00048 1.03886 D89 -1.09365 0.00000 -0.00125 0.00109 -0.00016 -1.09381 D90 0.97755 0.00001 -0.00061 0.00121 0.00060 0.97815 D91 3.10518 -0.00001 -0.00123 0.00084 -0.00039 3.10479 D92 1.01890 -0.00002 -0.00238 0.00177 -0.00061 1.01828 D93 3.09010 0.00000 -0.00174 0.00189 0.00014 3.09024 D94 -1.06546 -0.00003 -0.00236 0.00151 -0.00085 -1.06631 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.104365 0.001800 NO RMS Displacement 0.021731 0.001200 NO Predicted change in Energy=-1.363057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.464853 -0.289044 0.881641 2 12 0 3.802874 -0.459813 -0.183867 3 17 0 1.291611 -1.162925 -0.446774 4 17 0 -0.727106 -0.377964 3.176407 5 6 0 3.700095 1.451529 0.756156 6 1 0 4.636977 1.651752 1.297148 7 1 0 3.589074 2.295534 0.057375 8 1 0 2.903242 1.567947 1.507027 9 8 0 -2.161635 -1.191283 0.179099 10 6 0 -3.045626 -1.971422 1.042086 11 1 0 -3.313458 -2.888481 0.509468 12 1 0 -2.442836 -2.232588 1.913204 13 6 0 -4.267309 -1.170661 1.458481 14 1 0 -4.854863 -0.834291 0.598201 15 1 0 -4.915580 -1.796062 2.080852 16 1 0 -3.967895 -0.303366 2.052947 17 6 0 -2.478742 -1.243347 -1.240709 18 1 0 -3.565361 -1.155815 -1.347287 19 1 0 -2.028035 -0.342764 -1.666108 20 6 0 -1.939188 -2.494544 -1.915213 21 1 0 -2.386650 -3.404379 -1.504722 22 1 0 -2.181914 -2.459323 -2.982610 23 1 0 -0.853666 -2.553716 -1.806558 24 8 0 -0.726068 1.590986 0.152577 25 6 0 -1.878197 2.388384 0.553923 26 1 0 -2.701567 1.674972 0.647529 27 1 0 -2.116463 3.066867 -0.272304 28 6 0 0.313687 2.330549 -0.564812 29 1 0 1.262995 1.867179 -0.292970 30 1 0 0.319011 3.354843 -0.182083 31 6 0 0.081002 2.281716 -2.064547 32 1 0 0.861809 2.857428 -2.572094 33 1 0 0.132499 1.251197 -2.426890 34 1 0 -0.886772 2.711620 -2.342929 35 6 0 -1.643394 3.132766 1.858086 36 1 0 -2.546387 3.695742 2.117694 37 1 0 -1.422967 2.432563 2.668113 38 1 0 -0.818791 3.846764 1.774759 39 6 0 5.034039 -1.923113 -1.086087 40 1 0 5.186091 -1.732740 -2.159070 41 1 0 6.039174 -1.972648 -0.643762 42 1 0 4.615563 -2.936841 -1.016766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.402041 0.000000 3 Cl 2.369287 2.621055 0.000000 4 Cl 2.311413 5.640820 4.221235 0.000000 5 C 4.515765 2.132472 3.752760 5.367007 0.000000 6 H 5.474304 2.710690 4.706926 6.035292 1.100232 7 H 4.877887 2.774139 4.182516 5.958637 1.101347 8 H 3.896612 2.789313 3.724561 4.444415 1.101060 9 O 2.046136 6.020147 3.509620 3.420997 6.455799 10 C 3.084887 7.119682 4.656392 3.531284 7.569881 11 H 3.874292 7.551246 5.009850 4.483802 8.251453 12 H 2.958699 6.822706 4.545301 2.824720 7.255830 13 C 3.945715 8.266224 5.876363 4.014060 8.417165 14 H 4.432812 8.701050 6.243325 4.888124 8.856479 15 H 4.849555 9.106369 6.731937 4.555717 9.302232 16 H 3.693706 8.087809 5.886412 3.430807 7.972414 17 C 3.077469 6.417908 3.853876 4.829910 7.030495 18 H 3.915682 7.491919 4.939752 5.396716 8.000598 19 H 2.989557 6.017495 3.630357 5.014340 6.472892 20 C 3.854905 6.333164 3.790459 5.645675 7.383036 21 H 4.369594 6.980354 4.435423 5.816034 8.108014 22 H 4.752983 6.902803 4.491824 6.661983 7.991944 23 H 3.536429 5.357323 2.895776 5.438736 6.583785 24 O 2.033293 4.983000 3.466162 3.608367 4.469304 25 C 3.045253 6.397744 4.864245 3.981848 5.660030 26 H 2.985809 6.896106 5.019624 3.808971 6.406481 27 H 3.914275 6.890852 5.434754 5.068607 6.123675 28 C 3.092025 4.483934 3.629687 4.734554 3.739705 29 H 3.002410 3.446416 3.034140 4.586691 2.685682 30 H 3.876063 5.166131 4.628848 5.129099 3.991820 31 C 3.948011 4.990518 3.993534 5.932498 4.662983 32 H 4.856811 5.035631 4.567817 6.785107 4.594526 33 H 3.698047 4.629294 3.330523 5.898307 4.785359 34 H 4.424913 6.059069 4.832479 6.327250 5.677280 35 C 3.748491 6.836521 5.690307 3.860411 5.709087 36 H 4.662524 7.929624 6.701744 4.585382 6.775605 37 H 3.393613 6.618840 5.477134 2.939667 5.555518 38 H 4.245920 6.613819 5.872477 4.452117 5.214886 39 C 6.064647 2.114477 3.871998 7.331243 4.069579 40 H 6.577488 2.726731 4.292275 8.078900 4.565774 41 H 6.889394 2.738834 4.820147 7.932166 4.376763 42 H 6.035346 2.736759 3.810555 7.257731 4.820698 6 7 8 9 10 6 H 0.000000 7 H 1.746308 0.000000 8 H 1.748402 1.761033 0.000000 9 O 7.453457 6.726319 5.918592 0.000000 10 C 8.497931 7.949579 6.937747 1.461096 0.000000 11 H 9.189319 8.644267 7.713769 2.077575 1.093807 12 H 8.098850 7.767363 6.571879 2.042182 1.091059 13 C 9.342289 8.700595 7.675880 2.463961 1.518919 14 H 9.836868 9.021550 8.172203 2.748921 2.182531 15 H 10.185920 9.652189 8.531109 3.400975 2.146279 16 H 8.856497 8.236769 7.142294 2.749959 2.157505 17 C 8.090475 7.143325 6.664772 1.455721 2.462236 18 H 9.063875 8.066649 7.576861 2.074020 2.577681 19 H 7.561837 6.440724 6.167422 2.035343 3.319989 20 C 8.411717 7.576122 7.187815 2.476714 3.200543 21 H 9.096499 8.404668 7.859874 2.789925 2.995638 22 H 9.039610 8.071832 7.888888 3.406573 4.145145 23 H 7.580640 6.835744 6.487087 2.740409 3.641226 24 O 5.484158 4.373317 3.873882 3.130907 4.343077 25 C 6.598675 5.490559 4.944056 3.610381 4.539725 26 H 7.367277 6.348664 5.671338 2.954044 3.683781 27 H 7.076347 5.766871 5.532650 4.282249 5.289170 28 C 4.755891 3.334142 3.402922 4.368515 5.689820 29 H 3.736126 2.390998 2.453556 4.615748 5.922959 30 H 4.871702 3.445692 3.567120 5.191466 6.417824 31 C 5.696908 4.099916 4.607672 4.703732 6.125043 32 H 5.538644 3.829857 4.740194 5.753464 7.186664 33 H 5.858262 4.382936 4.822142 4.244990 5.702591 34 H 6.699648 5.095860 5.522169 4.818564 6.168456 35 C 6.476968 5.596627 4.821183 4.667437 5.355823 36 H 7.513449 6.621887 5.882082 5.271546 5.789898 37 H 6.261960 5.652901 4.561992 4.457924 4.967099 38 H 5.900135 4.978453 4.372438 5.452640 6.272710 39 C 4.314756 4.603521 4.842729 7.342615 8.355383 40 H 4.868444 4.867245 5.435641 7.729767 8.835470 41 H 4.343911 4.971112 5.195746 8.278944 9.239896 42 H 5.139051 5.439228 5.440100 7.099823 7.991540 11 12 13 14 15 11 H 0.000000 12 H 1.777260 0.000000 13 C 2.182056 2.159437 0.000000 14 H 2.569728 3.082587 1.094735 0.000000 15 H 2.495881 2.516570 1.094864 1.768316 0.000000 16 H 3.081142 2.463175 1.093269 1.784622 1.768340 17 C 2.542900 3.305610 3.238809 3.032305 4.156494 18 H 2.552082 3.612520 2.892280 2.356081 3.739671 19 H 3.586937 4.068779 3.932278 3.655085 4.948706 20 C 2.814761 3.870279 4.307508 4.192237 5.031433 21 H 2.276419 3.613651 4.160162 4.137598 4.673169 22 H 3.695833 4.908002 5.072752 4.754745 5.792365 23 H 3.395088 4.057735 4.922020 4.974823 5.673195 24 O 5.185324 4.546077 4.676801 4.809105 5.722093 25 C 5.468753 4.849726 4.380968 4.387270 5.391363 26 H 4.606363 4.115568 3.347659 3.306890 4.359398 27 H 6.124553 5.741706 5.057509 4.845168 6.084446 28 C 6.445815 5.878877 6.110459 6.171120 7.167544 29 H 6.648619 5.950502 6.548306 6.746874 7.564995 30 H 7.256181 6.575516 6.648756 6.702735 7.684636 31 C 6.699168 6.524661 6.575594 6.415800 7.666710 32 H 7.742374 7.546313 7.666739 7.507324 8.756889 33 H 6.134635 6.132334 6.349788 6.194692 7.422171 34 H 6.736921 6.706802 6.399285 6.080253 7.491350 35 C 6.392441 5.424865 5.056095 5.257222 5.920318 36 H 6.821054 5.932759 5.203653 5.306516 5.981166 37 H 6.045429 4.834631 4.747285 5.170568 5.515840 38 H 7.293000 6.294061 6.096462 6.291775 6.979889 39 C 8.553270 8.061958 9.672439 10.090230 10.442248 40 H 8.983272 8.662205 10.137524 10.451340 10.955579 41 H 9.467863 8.862851 10.549228 11.023537 11.289878 42 H 8.074720 7.674743 9.388911 9.834521 10.086590 16 17 18 19 20 16 H 0.000000 17 C 3.734877 0.000000 18 H 3.528497 1.095336 0.000000 19 H 4.194755 1.093229 1.768070 0.000000 20 C 4.966205 1.520384 2.181553 2.167972 0.000000 21 H 4.977311 2.179047 2.543656 3.086768 1.093858 22 H 5.761485 2.144976 2.507457 2.497334 1.095214 23 H 5.445940 2.162897 3.085182 2.507424 1.092551 24 O 4.208255 3.612001 4.225647 2.956708 4.736979 25 C 3.722825 4.095221 4.361476 3.522806 5.472051 26 H 2.737263 3.483057 3.569144 3.142900 4.953154 27 H 4.493670 4.432494 4.591944 3.684576 5.801713 28 C 5.667637 4.585546 5.273900 3.720634 5.493683 29 H 6.129991 4.957235 5.793367 4.195264 5.648918 30 H 6.062624 5.485568 6.065647 4.624203 6.505269 31 C 6.326924 4.433629 5.062317 3.390382 5.188076 32 H 7.396463 5.454194 6.099682 4.406047 6.076240 33 H 6.268878 3.801099 4.542402 2.790593 4.310948 34 H 6.156881 4.403523 4.808659 3.330140 5.328664 35 C 4.153105 5.426850 5.688611 4.964594 6.781732 36 H 4.244731 5.973110 6.048306 5.558361 7.413006 37 H 3.786871 5.468626 5.795666 5.182087 6.749055 38 H 5.217070 6.144731 6.505122 5.554636 7.421817 39 C 9.670156 7.545055 8.637514 7.259946 7.045557 40 H 10.177409 7.735151 8.807937 7.363333 7.170036 41 H 10.497627 8.569896 9.664847 8.293466 8.095878 42 H 9.488628 7.297070 8.379070 7.161583 6.630807 21 22 23 24 25 21 H 0.000000 22 H 1.766126 0.000000 23 H 1.778981 1.776585 0.000000 24 O 5.518863 5.324837 4.586179 0.000000 25 C 6.168684 6.008292 5.571884 1.457506 0.000000 26 H 5.525502 5.526332 5.226766 2.038290 1.093461 27 H 6.593094 6.155390 5.961506 2.071702 1.095336 28 C 6.408171 5.917486 5.173073 1.463793 2.461558 29 H 6.525150 6.149811 5.129865 2.056980 3.294840 30 H 7.399801 6.921134 6.239002 2.077349 2.510671 31 C 6.223696 5.333018 4.931690 2.458477 3.272037 32 H 7.134564 6.140083 5.727947 3.398391 4.183255 33 H 5.373164 4.408320 3.979283 2.739753 3.771119 34 H 6.352769 5.368913 5.292688 2.740291 3.078825 35 C 7.388855 7.415780 6.810973 2.475345 1.519893 36 H 7.972398 8.001922 7.571048 3.406647 2.145003 37 H 7.239554 7.512471 6.723820 2.742598 2.163096 38 H 8.111242 8.016071 7.334384 2.780037 2.177074 39 C 7.578656 7.480260 5.965048 6.860176 8.310093 40 H 7.782607 7.449406 6.105484 7.165507 8.616738 41 H 8.589856 8.561154 7.014341 7.687792 9.117995 42 H 7.034748 7.092127 5.539225 7.099409 8.543653 26 27 28 29 30 26 H 0.000000 27 H 1.767997 0.000000 28 C 3.315314 2.556042 0.000000 29 H 4.079121 3.586142 1.090778 0.000000 30 H 3.554449 2.454099 1.093475 1.765374 0.000000 31 C 3.932707 2.942355 1.518464 2.169663 2.179890 32 H 4.945890 3.768688 2.146444 2.517132 2.500840 33 H 4.202805 3.605098 2.159899 2.492202 3.082088 34 H 3.648419 2.434303 2.178994 3.088189 2.556737 35 C 2.170331 2.183277 3.216232 3.830906 2.839479 36 H 2.503792 2.508467 4.152061 4.864805 3.689945 37 H 2.508290 3.086962 3.671264 4.037581 3.465358 38 H 3.087421 2.546106 3.009153 3.539504 2.316422 39 C 8.705816 8.757386 6.375507 5.405193 7.134811 40 H 9.039062 8.939990 6.541582 5.642023 7.313032 41 H 9.558929 9.594223 7.162747 6.138340 7.830426 42 H 8.807899 9.050907 6.815849 5.902728 7.664355 31 32 33 34 35 31 C 0.000000 32 H 1.094856 0.000000 33 H 1.093578 1.770016 0.000000 34 H 1.094943 1.769552 1.782918 0.000000 35 C 4.368624 5.096896 5.005508 4.289332 0.000000 36 H 5.137488 5.857703 5.814247 4.860039 1.095324 37 H 4.968174 5.732407 5.456570 5.047368 1.093168 38 H 4.242555 4.764277 5.029490 4.271830 1.093941 39 C 6.570429 6.516846 5.991585 7.623411 8.877959 40 H 6.495131 6.319782 5.874896 7.527669 9.297986 41 H 7.457752 7.338475 6.961432 8.532190 9.557528 42 H 6.992383 7.076953 6.294917 7.996218 9.180383 36 37 38 39 40 36 H 0.000000 37 H 1.777823 0.000000 38 H 1.767767 1.778503 0.000000 39 C 9.964868 8.646320 8.702386 0.000000 40 H 10.370648 9.183197 9.092001 1.100298 0.000000 41 H 10.652143 9.276743 9.313779 1.099274 1.755410 42 H 10.252294 8.881030 9.129190 1.098896 1.755056 41 42 41 H 0.000000 42 H 1.759395 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 0.449715 -0.062478 -0.558624 2 12 0 -3.944829 -0.311026 -0.494076 3 17 0 -1.538750 -1.204956 0.036585 4 17 0 1.191525 0.555751 -2.658658 5 6 0 -3.665160 1.789125 -0.736118 6 1 0 -4.468645 2.202279 -1.363991 7 1 0 -3.712729 2.364349 0.201869 8 1 0 -2.728931 2.088289 -1.232415 9 8 0 1.968896 -1.235629 0.150233 10 6 0 3.023017 -1.756440 -0.717169 11 1 0 3.181578 -2.807934 -0.460978 12 1 0 2.620442 -1.696776 -1.729485 13 6 0 4.296935 -0.937619 -0.599785 14 1 0 4.686147 -0.921715 0.423301 15 1 0 5.068292 -1.373360 -1.243110 16 1 0 4.121068 0.087861 -0.935493 17 6 0 1.979538 -1.747355 1.513005 18 1 0 3.018207 -1.760485 1.860505 19 1 0 1.440097 -1.000534 2.101572 20 6 0 1.322373 -3.113360 1.630182 21 1 0 1.855588 -3.873428 1.051819 22 1 0 1.333854 -3.427819 2.679218 23 1 0 0.284928 -3.072757 1.289996 24 8 0 0.532094 1.476828 0.767283 25 6 0 1.734885 2.291774 0.883389 26 1 0 2.566612 1.597105 0.737366 27 1 0 1.786442 2.662860 1.912659 28 6 0 -0.643116 2.013706 1.455277 29 1 0 -1.508885 1.714265 0.863183 30 1 0 -0.577837 3.104821 1.425366 31 6 0 -0.731898 1.484924 2.875925 32 1 0 -1.608047 1.917125 3.370167 33 1 0 -0.848346 0.397566 2.873423 34 1 0 0.150876 1.749525 3.467192 35 6 0 1.773277 3.418946 -0.135475 36 1 0 2.704999 3.981708 -0.013295 37 1 0 1.735954 3.021171 -1.153021 38 1 0 0.942510 4.117457 0.000963 39 6 0 -5.323919 -1.909378 -0.374090 40 1 0 -5.701039 -2.055678 0.649156 41 1 0 -6.212430 -1.759928 -1.003865 42 1 0 -4.890032 -2.872970 -0.675428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3631926 0.2125960 0.1894929 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 969.2414128046 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= 8712 LenP2D= 23393. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003138 0.002473 -0.000638 Ang= -0.46 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977314654 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= 8712 LenP2D= 23393. 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 0.000138598 -0.000209032 0.000290226 2 12 0.000131677 -0.000034094 -0.000065773 3 17 -0.000223300 0.000266364 0.000065719 4 17 0.000009874 -0.000054459 -0.000111809 5 6 -0.000193354 -0.000105240 0.000100513 6 1 0.000008231 0.000073942 -0.000021865 7 1 0.000049505 0.000147033 -0.000119119 8 1 0.000096922 -0.000024471 0.000019032 9 8 -0.000152292 0.000147538 -0.000432569 10 6 0.000031134 -0.000075063 0.000162422 11 1 -0.000001770 0.000008977 -0.000009961 12 1 -0.000008208 -0.000002153 -0.000007341 13 6 0.000011520 -0.000009003 0.000053307 14 1 0.000002704 0.000000191 -0.000013111 15 1 0.000006944 -0.000002705 -0.000009500 16 1 -0.000014773 0.000023865 -0.000018709 17 6 -0.000007348 -0.000079612 0.000305807 18 1 -0.000014633 0.000002731 -0.000048722 19 1 0.000006495 0.000066596 -0.000001640 20 6 0.000010921 0.000028772 -0.000048089 21 1 0.000015641 -0.000012392 0.000034731 22 1 -0.000004807 -0.000015992 -0.000000503 23 1 -0.000000888 -0.000046528 -0.000020867 24 8 0.000060406 0.000158481 0.000226923 25 6 0.000274023 -0.000202137 -0.000403080 26 1 -0.000064839 -0.000009004 0.000034963 27 1 -0.000065180 -0.000018885 0.000025009 28 6 -0.000014051 0.000236517 -0.000163903 29 1 -0.000058546 -0.000197982 0.000132645 30 1 -0.000023330 -0.000003641 0.000024274 31 6 0.000019053 -0.000006153 0.000052166 32 1 -0.000011129 -0.000003953 -0.000015386 33 1 -0.000014147 -0.000022372 -0.000005473 34 1 0.000009866 0.000003148 -0.000052180 35 6 -0.000137744 0.000044766 0.000046752 36 1 0.000017652 0.000011198 -0.000007603 37 1 0.000071823 -0.000031096 -0.000036108 38 1 0.000042719 -0.000023398 0.000019137 39 6 -0.000130792 -0.000110923 0.000006543 40 1 0.000058159 -0.000042712 -0.000025689 41 1 0.000030023 0.000102688 0.000003560 42 1 0.000037240 0.000020193 0.000035270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432569 RMS 0.000105896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368421 RMS 0.000079898 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 17 18 19 20 21 22 23 DE= -2.05D-05 DEPred=-1.36D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.26D-02 DXNew= 1.7089D+00 2.4779D-01 Trust test= 1.51D+00 RLast= 8.26D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 ITU= 0 -1 0 Eigenvalues --- 0.00128 0.00281 0.00419 0.00499 0.00505 Eigenvalues --- 0.00552 0.00690 0.00742 0.00852 0.00937 Eigenvalues --- 0.01036 0.01085 0.01211 0.01284 0.01438 Eigenvalues --- 0.01862 0.02395 0.03082 0.03952 0.04042 Eigenvalues --- 0.04389 0.04503 0.04657 0.04775 0.05297 Eigenvalues --- 0.05347 0.05403 0.05474 0.05523 0.05552 Eigenvalues --- 0.05587 0.05662 0.05827 0.05853 0.05866 Eigenvalues --- 0.05904 0.06485 0.07405 0.07893 0.08181 Eigenvalues --- 0.09094 0.09387 0.09490 0.09725 0.09772 Eigenvalues --- 0.10601 0.11137 0.11208 0.11493 0.11918 Eigenvalues --- 0.12815 0.12891 0.13022 0.13127 0.13470 Eigenvalues --- 0.13790 0.13984 0.14631 0.15259 0.15554 Eigenvalues --- 0.15912 0.15986 0.15989 0.16000 0.16001 Eigenvalues --- 0.16007 0.16017 0.16024 0.16030 0.16064 Eigenvalues --- 0.16075 0.16234 0.16325 0.16773 0.19924 Eigenvalues --- 0.20849 0.22064 0.22166 0.22622 0.23283 Eigenvalues --- 0.24304 0.24879 0.25701 0.27915 0.28993 Eigenvalues --- 0.30374 0.30481 0.30753 0.31052 0.31526 Eigenvalues --- 0.32797 0.33671 0.33697 0.33746 0.33783 Eigenvalues --- 0.34192 0.34199 0.34224 0.34248 0.34255 Eigenvalues --- 0.34270 0.34272 0.34299 0.34309 0.34325 Eigenvalues --- 0.34369 0.34383 0.34388 0.34424 0.34436 Eigenvalues --- 0.34450 0.34533 0.34587 0.34620 0.36163 Eigenvalues --- 0.36578 0.36937 0.39235 0.42045 1.84611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.93025681D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47241 -0.51889 -0.20825 0.23666 0.01807 Iteration 1 RMS(Cart)= 0.00572115 RMS(Int)= 0.00003583 Iteration 2 RMS(Cart)= 0.00003102 RMS(Int)= 0.00002493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47730 -0.00030 -0.00269 0.00005 -0.00264 4.47467 R2 4.36794 -0.00011 -0.00073 -0.00051 -0.00123 4.36670 R3 3.86664 0.00012 0.00225 0.00022 0.00247 3.86910 R4 3.84237 -0.00004 0.00262 -0.00038 0.00223 3.84460 R5 4.02979 0.00010 -0.00009 0.00039 0.00029 4.03008 R6 3.99578 0.00002 -0.00009 0.00005 -0.00004 3.99574 R7 2.07914 0.00001 -0.00016 0.00017 0.00000 2.07914 R8 2.08124 0.00016 0.00012 0.00006 0.00015 2.08139 R9 2.08070 0.00001 0.00006 -0.00002 -0.00002 2.08069 R10 4.51833 -0.00001 -0.00281 -0.00460 -0.00740 4.51093 R11 4.63655 0.00004 -0.00182 -0.00051 -0.00230 4.63425 R12 2.76107 0.00010 0.00007 0.00008 0.00015 2.76122 R13 2.75091 -0.00019 -0.00013 -0.00016 -0.00030 2.75062 R14 2.06700 0.00000 0.00003 -0.00003 0.00000 2.06699 R15 2.06180 -0.00001 0.00001 -0.00004 -0.00003 2.06177 R16 2.87034 0.00001 0.00010 -0.00001 0.00009 2.87043 R17 2.06875 0.00001 0.00006 -0.00004 0.00002 2.06877 R18 2.06899 -0.00001 -0.00004 0.00001 -0.00003 2.06896 R19 2.06598 0.00000 -0.00006 0.00006 0.00001 2.06599 R20 2.06989 0.00002 -0.00007 0.00008 0.00001 2.06990 R21 2.06590 0.00006 0.00012 -0.00005 0.00007 2.06597 R22 2.87311 0.00005 -0.00013 0.00019 0.00005 2.87316 R23 2.06709 0.00001 -0.00002 -0.00001 -0.00003 2.06706 R24 2.06965 0.00001 0.00004 0.00000 0.00004 2.06970 R25 2.06462 0.00000 -0.00011 0.00007 -0.00004 2.06458 R26 2.75429 -0.00033 -0.00024 -0.00045 -0.00069 2.75360 R27 2.76617 0.00004 -0.00004 0.00014 0.00010 2.76627 R28 2.06634 0.00006 0.00006 0.00006 0.00012 2.06646 R29 2.06989 -0.00002 -0.00007 0.00002 -0.00005 2.06983 R30 2.87218 0.00003 -0.00005 0.00006 0.00001 2.87219 R31 2.06127 0.00013 0.00004 0.00000 0.00003 2.06130 R32 2.06637 0.00001 -0.00004 0.00008 0.00004 2.06641 R33 2.86948 0.00001 0.00010 -0.00001 0.00010 2.86958 R34 2.06898 0.00000 -0.00003 0.00000 -0.00003 2.06895 R35 2.06656 0.00002 0.00000 0.00003 0.00003 2.06659 R36 2.06914 0.00000 -0.00003 0.00002 0.00000 2.06914 R37 2.06986 -0.00001 -0.00002 0.00000 -0.00002 2.06985 R38 2.06579 0.00001 -0.00006 0.00007 0.00001 2.06580 R39 2.06725 0.00001 0.00002 0.00003 0.00005 2.06730 R40 2.07926 0.00003 -0.00011 -0.00002 -0.00013 2.07914 R41 2.07733 0.00002 0.00004 0.00007 0.00012 2.07744 R42 2.07661 -0.00003 0.00005 -0.00001 0.00003 2.07664 A1 2.24794 0.00008 0.00221 0.00051 0.00272 2.25065 A2 1.83343 0.00018 -0.00034 -0.00020 -0.00055 1.83288 A3 1.80826 -0.00037 -0.00186 -0.00144 -0.00331 1.80495 A4 1.80270 -0.00005 -0.00058 0.00054 -0.00003 1.80267 A5 1.95732 0.00030 0.00096 0.00125 0.00220 1.95953 A6 1.74981 -0.00019 -0.00125 -0.00108 -0.00234 1.74748 A7 2.56153 -0.00006 -0.00075 -0.00082 -0.00158 2.55996 A8 1.91646 -0.00011 0.00052 -0.00130 -0.00078 1.91568 A9 1.99549 0.00011 0.00016 0.00131 0.00149 1.99698 A10 2.01558 0.00007 -0.00108 0.00017 -0.00092 2.01466 A11 1.83212 -0.00006 0.00035 -0.00058 -0.00026 1.83185 A12 1.83558 -0.00001 -0.00005 -0.00010 -0.00014 1.83544 A13 1.85324 -0.00003 0.00018 0.00035 0.00056 1.85380 A14 1.62457 0.00002 0.00020 -0.00083 -0.00051 1.62406 A15 1.56721 0.00003 -0.00023 -0.00275 -0.00291 1.56430 A16 2.13455 -0.00020 -0.00119 -0.00029 -0.00148 2.13307 A17 2.13092 0.00017 0.00131 -0.00019 0.00112 2.13204 A18 2.00996 0.00004 -0.00050 0.00044 -0.00007 2.00989 A19 1.88410 0.00000 -0.00001 0.00031 0.00030 1.88440 A20 1.83913 0.00001 0.00036 -0.00043 -0.00007 1.83906 A21 1.94663 -0.00002 0.00000 0.00000 0.00000 1.94664 A22 1.90009 0.00000 -0.00023 0.00014 -0.00009 1.90000 A23 1.95902 0.00000 -0.00037 0.00014 -0.00023 1.95879 A24 1.93017 0.00001 0.00027 -0.00017 0.00010 1.93027 A25 1.95869 -0.00002 -0.00041 0.00015 -0.00026 1.95843 A26 1.90808 -0.00001 0.00023 -0.00015 0.00008 1.90817 A27 1.92518 0.00003 0.00027 0.00020 0.00047 1.92564 A28 1.88014 0.00001 -0.00009 -0.00001 -0.00010 1.88003 A29 1.90767 -0.00001 -0.00028 -0.00013 -0.00041 1.90726 A30 1.88201 0.00000 0.00030 -0.00007 0.00023 1.88223 A31 1.88404 0.00001 -0.00061 0.00078 0.00017 1.88421 A32 1.83408 -0.00004 0.00010 -0.00063 -0.00053 1.83355 A33 1.96581 0.00006 0.00062 0.00021 0.00083 1.96664 A34 1.88105 -0.00001 -0.00005 -0.00011 -0.00016 1.88089 A35 1.95482 -0.00005 -0.00033 0.00013 -0.00020 1.95462 A36 1.93799 0.00002 0.00026 -0.00042 -0.00016 1.93783 A37 1.95287 -0.00003 0.00026 -0.00004 0.00021 1.95308 A38 1.90420 0.00000 -0.00044 0.00009 -0.00035 1.90384 A39 1.93162 0.00007 0.00016 0.00022 0.00039 1.93201 A40 1.87740 0.00001 -0.00011 -0.00005 -0.00015 1.87725 A41 1.90082 -0.00003 0.00041 -0.00021 0.00020 1.90102 A42 1.89533 -0.00003 -0.00031 -0.00002 -0.00033 1.89500 A43 2.10444 -0.00007 -0.00003 0.00022 0.00021 2.10466 A44 2.15511 0.00013 0.00126 -0.00041 0.00086 2.15597 A45 2.00427 -0.00005 -0.00094 0.00044 -0.00049 2.00379 A46 1.83574 0.00007 0.00010 0.00002 0.00011 1.83585 A47 1.87877 0.00009 0.00012 0.00069 0.00081 1.87958 A48 1.96287 -0.00015 -0.00009 -0.00055 -0.00064 1.96223 A49 1.88064 -0.00003 -0.00003 -0.00016 -0.00019 1.88046 A50 1.94165 -0.00001 -0.00007 -0.00008 -0.00015 1.94149 A51 1.95787 0.00005 0.00000 0.00011 0.00011 1.95798 A52 1.85607 0.00012 -0.00017 -0.00003 -0.00020 1.85587 A53 1.88094 -0.00001 0.00019 -0.00029 -0.00010 1.88084 A54 1.93794 -0.00006 -0.00005 0.00027 0.00022 1.93816 A55 1.88227 -0.00004 -0.00020 0.00023 0.00004 1.88231 A56 1.94534 -0.00005 -0.00034 -0.00013 -0.00047 1.94487 A57 1.95688 0.00005 0.00055 -0.00006 0.00049 1.95737 A58 0.74363 0.00002 0.00047 0.00052 0.00098 0.74461 A59 2.51000 -0.00010 -0.00037 -0.00174 -0.00226 2.50773 A60 2.52604 -0.00001 0.00024 0.00271 0.00273 2.52877 A61 1.90886 0.00001 0.00022 -0.00002 0.00019 1.90905 A62 1.92873 -0.00001 -0.00045 0.00010 -0.00035 1.92838 A63 1.95403 0.00007 0.00019 0.00012 0.00031 1.95434 A64 1.88423 0.00000 0.00031 -0.00016 0.00015 1.88439 A65 1.88180 -0.00004 -0.00010 -0.00010 -0.00020 1.88160 A66 1.90431 -0.00002 -0.00015 0.00005 -0.00010 1.90421 A67 1.90471 0.00004 0.00007 0.00040 0.00047 1.90518 A68 1.93185 -0.00007 -0.00008 0.00005 -0.00003 1.93183 A69 1.95061 0.00001 0.00019 -0.00046 -0.00027 1.95034 A70 1.89634 0.00004 0.00028 0.00021 0.00048 1.89683 A71 1.87970 0.00000 -0.00011 0.00023 0.00012 1.87983 A72 1.89918 -0.00002 -0.00035 -0.00040 -0.00075 1.89842 A73 1.95716 0.00012 0.00216 0.00076 0.00292 1.96008 A74 1.97348 -0.00014 -0.00181 -0.00092 -0.00273 1.97075 A75 1.97116 0.00003 -0.00022 0.00017 -0.00005 1.97111 A76 1.84817 -0.00005 0.00000 -0.00009 -0.00009 1.84808 A77 1.84809 0.00000 0.00002 0.00008 0.00010 1.84819 A78 1.85589 0.00004 -0.00013 0.00001 -0.00012 1.85577 D1 2.14595 0.00018 0.00025 0.00214 0.00239 2.14834 D2 -0.85564 0.00018 0.00380 0.00239 0.00619 -0.84945 D3 -0.24338 0.00001 -0.00185 0.00131 -0.00054 -0.24392 D4 3.03822 0.00000 0.00170 0.00155 0.00326 3.04147 D5 -2.26574 -0.00023 -0.00226 0.00018 -0.00208 -2.26782 D6 1.01586 -0.00023 0.00129 0.00042 0.00172 1.01758 D7 2.95675 -0.00008 -0.00143 -0.00354 -0.00496 2.95178 D8 -0.40599 0.00000 0.00042 -0.00212 -0.00169 -0.40768 D9 -0.83744 -0.00006 0.00078 -0.00309 -0.00230 -0.83974 D10 2.08301 0.00002 0.00263 -0.00166 0.00097 2.08399 D11 1.06523 -0.00011 -0.00016 -0.00259 -0.00276 1.06247 D12 -2.29750 -0.00003 0.00169 -0.00117 0.00051 -2.29699 D13 -0.53553 0.00002 0.00264 0.00087 0.00350 -0.53202 D14 1.51803 -0.00007 0.00352 0.00006 0.00358 1.52161 D15 -2.60673 0.00005 0.00304 0.00184 0.00488 -2.60185 D16 -1.50430 0.00000 -0.00424 -0.01072 -0.01495 -1.51925 D17 0.58387 -0.00008 -0.00395 -0.01094 -0.01490 0.56898 D18 2.69245 -0.00011 -0.00565 -0.01149 -0.01714 2.67531 D19 1.34869 0.00019 -0.00053 -0.00155 -0.00207 1.34662 D20 -2.83331 0.00008 0.00043 -0.00280 -0.00236 -2.83568 D21 -0.89458 0.00004 0.00060 -0.00301 -0.00241 -0.89699 D22 -1.36969 -0.00022 -0.00050 -0.00033 -0.00081 -1.37050 D23 2.79803 -0.00013 -0.00046 0.00127 0.00083 2.79886 D24 0.86173 -0.00005 -0.00090 0.00182 0.00096 0.86269 D25 0.51961 -0.00003 -0.00046 0.00106 0.00068 0.52029 D26 2.68056 0.00001 0.00024 0.00693 0.00719 2.68775 D27 -0.51894 -0.00001 0.00041 -0.00111 -0.00075 -0.51968 D28 -2.64530 0.00015 0.00084 0.00255 0.00340 -2.64190 D29 -2.36798 -0.00001 0.00312 0.00100 0.00412 -2.36386 D30 -0.33978 0.00000 0.00303 0.00109 0.00412 -0.33566 D31 1.75531 0.00001 0.00359 0.00062 0.00420 1.75951 D32 0.64262 0.00000 -0.00007 0.00073 0.00067 0.64329 D33 2.67082 0.00001 -0.00016 0.00082 0.00067 2.67149 D34 -1.51727 0.00002 0.00040 0.00035 0.00075 -1.51652 D35 -2.52408 -0.00001 -0.00176 -0.00004 -0.00181 -2.52589 D36 -0.52020 -0.00003 -0.00205 -0.00012 -0.00217 -0.52237 D37 1.59185 0.00000 -0.00131 -0.00092 -0.00224 1.58961 D38 0.74821 0.00001 0.00161 0.00024 0.00185 0.75006 D39 2.75209 -0.00001 0.00133 0.00016 0.00149 2.75358 D40 -1.41905 0.00002 0.00206 -0.00064 0.00142 -1.41763 D41 1.03133 0.00000 -0.00228 0.00097 -0.00131 1.03003 D42 3.11627 -0.00001 -0.00250 0.00095 -0.00155 3.11472 D43 -1.10030 0.00001 -0.00183 0.00090 -0.00094 -1.10124 D44 -1.08555 0.00001 -0.00201 0.00048 -0.00153 -1.08708 D45 0.99939 0.00000 -0.00222 0.00046 -0.00177 0.99762 D46 3.06600 0.00002 -0.00156 0.00040 -0.00116 3.06484 D47 3.07194 0.00000 -0.00166 0.00033 -0.00133 3.07061 D48 -1.12631 -0.00001 -0.00187 0.00031 -0.00157 -1.12788 D49 0.94030 0.00001 -0.00121 0.00025 -0.00096 0.93934 D50 1.09717 0.00000 0.00059 -0.00022 0.00037 1.09754 D51 -3.11068 -0.00001 0.00033 -0.00025 0.00008 -3.11060 D52 -1.02624 0.00001 -0.00022 -0.00008 -0.00030 -1.02654 D53 -1.03052 -0.00003 0.00118 -0.00150 -0.00032 -1.03084 D54 1.04481 -0.00003 0.00092 -0.00152 -0.00060 1.04420 D55 3.12925 -0.00002 0.00037 -0.00136 -0.00099 3.12826 D56 -3.13444 0.00000 0.00130 -0.00116 0.00014 -3.13430 D57 -1.05911 0.00000 0.00104 -0.00119 -0.00015 -1.05926 D58 1.02534 0.00001 0.00048 -0.00102 -0.00054 1.02480 D59 -0.63202 0.00008 -0.00056 0.00021 -0.00034 -0.63236 D60 -2.63389 0.00004 -0.00063 0.00008 -0.00054 -2.63442 D61 1.48391 0.00002 -0.00064 -0.00019 -0.00082 1.48309 D62 2.71256 -0.00002 -0.00248 -0.00100 -0.00350 2.70906 D63 0.71069 -0.00006 -0.00255 -0.00113 -0.00369 0.70700 D64 -1.45470 -0.00008 -0.00257 -0.00140 -0.00398 -1.45867 D65 -0.35956 -0.00008 0.00003 -0.00017 -0.00012 -0.35969 D66 -2.37415 -0.00008 0.00026 -0.00029 -0.00002 -2.37417 D67 1.75956 -0.00010 -0.00052 -0.00019 -0.00070 1.75887 D68 2.57241 0.00000 0.00190 0.00116 0.00305 2.57546 D69 0.55782 -0.00001 0.00212 0.00104 0.00315 0.56098 D70 -1.59165 -0.00002 0.00135 0.00114 0.00248 -1.58918 D71 -3.12197 0.00002 -0.00366 0.00150 -0.00216 -3.12412 D72 -1.03581 0.00005 -0.00332 0.00204 -0.00128 -1.03709 D73 1.08410 -0.00001 -0.00369 0.00124 -0.00245 1.08165 D74 -1.06776 0.00000 -0.00365 0.00111 -0.00254 -1.07030 D75 1.01840 0.00003 -0.00331 0.00165 -0.00166 1.01673 D76 3.13831 -0.00003 -0.00368 0.00085 -0.00283 3.13548 D77 1.04032 -0.00002 -0.00374 0.00093 -0.00282 1.03750 D78 3.12647 0.00002 -0.00340 0.00146 -0.00194 3.12453 D79 -1.03680 -0.00005 -0.00377 0.00067 -0.00311 -1.03991 D80 -2.59019 0.00000 -0.00018 -0.00355 -0.00378 -2.59397 D81 -1.24741 -0.00010 0.00006 -0.00156 -0.00144 -1.24885 D82 -0.57651 0.00002 -0.00014 -0.00378 -0.00398 -0.58049 D83 0.76627 -0.00007 0.00010 -0.00179 -0.00164 0.76463 D84 1.57860 0.00002 0.00019 -0.00379 -0.00365 1.57495 D85 2.92138 -0.00007 0.00044 -0.00180 -0.00131 2.92008 D86 3.12344 -0.00003 -0.00003 0.00077 0.00074 3.12418 D87 -1.08778 -0.00003 0.00021 0.00062 0.00083 -1.08695 D88 1.03886 -0.00003 -0.00017 0.00084 0.00067 1.03952 D89 -1.09381 0.00005 -0.00051 0.00083 0.00032 -1.09349 D90 0.97815 0.00005 -0.00026 0.00068 0.00041 0.97857 D91 3.10479 0.00005 -0.00065 0.00090 0.00025 3.10504 D92 1.01828 0.00000 -0.00061 0.00099 0.00037 1.01866 D93 3.09024 -0.00001 -0.00037 0.00084 0.00047 3.09071 D94 -1.06631 0.00000 -0.00075 0.00106 0.00030 -1.06600 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.029298 0.001800 NO RMS Displacement 0.005722 0.001200 NO Predicted change in Energy=-5.038665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.464485 -0.290612 0.887647 2 12 0 3.802293 -0.458343 -0.188975 3 17 0 1.289399 -1.161079 -0.443929 4 17 0 -0.730070 -0.382512 3.181253 5 6 0 3.701776 1.452188 0.753291 6 1 0 4.640787 1.651686 1.290854 7 1 0 3.587665 2.297882 0.056932 8 1 0 2.908129 1.566044 1.507928 9 8 0 -2.163121 -1.189063 0.180939 10 6 0 -3.048220 -1.968994 1.043110 11 1 0 -3.314201 -2.887101 0.511374 12 1 0 -2.446975 -2.228387 1.915802 13 6 0 -4.271671 -1.168914 1.455787 14 1 0 -4.856814 -0.833320 0.593548 15 1 0 -4.921460 -1.794569 2.076289 16 1 0 -3.975005 -0.300893 2.050576 17 6 0 -2.477729 -1.242641 -1.239207 18 1 0 -3.564040 -1.153952 -1.348022 19 1 0 -2.025290 -0.342803 -1.664434 20 6 0 -1.938451 -2.494743 -1.912314 21 1 0 -2.387490 -3.404021 -1.502356 22 1 0 -2.179791 -2.459481 -2.980048 23 1 0 -0.853119 -2.555107 -1.802629 24 8 0 -0.723815 1.589997 0.156107 25 6 0 -1.877532 2.387094 0.552125 26 1 0 -2.701265 1.673588 0.642519 27 1 0 -2.112953 3.065671 -0.274804 28 6 0 0.316416 2.329146 -0.561122 29 1 0 1.265484 1.865929 -0.288114 30 1 0 0.321354 3.353698 -0.179019 31 6 0 0.085526 2.278654 -2.061133 32 1 0 0.867057 2.853445 -2.568578 33 1 0 0.137070 1.247551 -2.421850 34 1 0 -0.881719 2.708449 -2.341504 35 6 0 -1.647811 3.131114 1.857405 36 1 0 -2.550697 3.696176 2.112785 37 1 0 -1.432105 2.430560 2.668408 38 1 0 -0.821051 3.843105 1.778012 39 6 0 5.034295 -1.919880 -1.092859 40 1 0 5.176058 -1.739057 -2.168830 41 1 0 6.043467 -1.957144 -0.658437 42 1 0 4.624524 -2.936157 -1.009920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.403708 0.000000 3 Cl 2.367892 2.621732 0.000000 4 Cl 2.310760 5.648585 4.222128 0.000000 5 C 4.518089 2.132627 3.752608 5.376094 0.000000 6 H 5.477125 2.710201 4.706689 6.046294 1.100234 7 H 4.879580 2.775484 4.182978 5.965629 1.101425 8 H 3.899544 2.788755 3.723874 4.453468 1.101052 9 O 2.047442 6.021375 3.508723 3.421410 6.457617 10 C 3.084935 7.122474 4.656066 3.530213 7.573040 11 H 3.873528 7.552075 5.008481 4.480954 8.252992 12 H 2.956746 6.827628 4.546204 2.820706 7.259835 13 C 3.948274 8.270372 5.876604 4.017287 8.422561 14 H 4.435491 8.702476 6.241772 4.891775 8.859940 15 H 4.851741 9.111575 6.732576 4.558794 9.308704 16 H 3.698144 8.094860 5.888669 3.437251 7.980552 17 C 3.079451 6.415356 3.851022 4.830590 7.029825 18 H 3.918012 7.489334 4.936933 5.398226 7.999973 19 H 2.991981 6.012575 3.625793 5.015960 6.470447 20 C 3.856235 6.330321 3.788644 5.645009 7.382132 21 H 4.370741 6.979642 4.435151 5.814873 8.108629 22 H 4.754506 6.897824 4.489212 6.661615 7.989481 23 H 3.537874 5.354733 2.894782 5.438234 6.583176 24 O 2.034475 4.980004 3.461429 3.611417 4.467827 25 C 3.046209 6.395792 4.859126 3.987443 5.660671 26 H 2.986864 6.894403 5.014091 3.815538 6.407826 27 H 3.915785 6.885941 5.428630 5.074117 6.121387 28 C 3.093844 4.478831 3.625204 4.738523 3.735961 29 H 3.004309 3.442015 3.031110 4.590667 2.681646 30 H 3.877668 5.162237 4.624986 5.133828 3.989010 31 C 3.949549 4.981012 3.987032 5.935454 4.656318 32 H 4.858352 5.024546 4.561679 6.788431 4.586280 33 H 3.698727 4.618405 3.322880 5.899475 4.778130 34 H 4.426722 6.049953 4.825743 6.330710 5.671365 35 C 3.748187 6.839263 5.687378 3.865281 5.714538 36 H 4.663445 7.932126 6.698959 4.592603 6.780644 37 H 3.392960 6.626411 5.476596 2.944357 5.566114 38 H 4.243525 6.614137 5.867954 4.453449 5.217519 39 C 6.067412 2.114456 3.875711 7.338899 4.068749 40 H 6.576912 2.728972 4.291324 8.083685 4.571252 41 H 6.893558 2.736724 4.825028 7.943771 4.370359 42 H 6.041331 2.736709 3.820249 7.263519 4.818500 6 7 8 9 10 6 H 0.000000 7 H 1.746196 0.000000 8 H 1.748302 1.761461 0.000000 9 O 7.456201 6.726493 5.921916 0.000000 10 C 8.502443 7.950708 6.941948 1.461174 0.000000 11 H 9.191845 8.644439 7.716282 2.077860 1.093805 12 H 8.104437 7.769131 6.575805 2.042184 1.091042 13 C 9.349593 8.703139 7.683244 2.464066 1.518967 14 H 9.842049 9.022284 8.178470 2.748232 2.182400 15 H 10.194614 9.655629 8.539275 3.401092 2.146372 16 H 8.866883 8.241494 7.152444 2.750875 2.157888 17 C 8.090217 7.141729 6.666553 1.455563 2.462116 18 H 9.063910 8.064487 7.579169 2.074013 2.578347 19 H 7.559650 6.437514 6.168160 2.034835 3.319890 20 C 8.410679 7.575298 7.188698 2.477293 3.200395 21 H 9.097190 8.405091 7.861739 2.791032 2.995874 22 H 9.036735 8.069653 7.888834 3.406770 4.144942 23 H 7.579561 6.835937 6.487731 2.741664 3.641459 24 O 5.483650 4.370332 3.875437 3.129759 4.342354 25 C 6.601139 5.488311 4.948761 3.606694 4.537299 26 H 7.370655 6.346913 5.676777 2.949140 3.680931 27 H 7.075567 5.761648 5.535185 4.279367 5.287672 28 C 4.752784 3.329270 3.402979 4.367672 5.689318 29 H 3.732520 2.387083 2.452341 4.616094 5.923414 30 H 4.869793 3.440815 3.568319 5.190266 6.417061 31 C 5.690282 4.092865 4.605767 4.701953 6.123659 32 H 5.529962 3.821473 4.737222 5.751843 7.185374 33 H 5.850724 4.376547 4.819062 4.242933 5.700717 34 H 6.693942 5.088856 5.521428 4.816151 6.166669 35 C 6.485072 5.598767 4.829925 4.662619 5.351198 36 H 7.521500 6.622783 5.890849 5.267618 5.786698 37 H 6.275693 5.659992 4.575121 4.452365 4.960795 38 H 5.905195 4.978616 4.377755 5.447432 6.267444 39 C 4.311962 4.604810 4.841109 7.345710 8.360133 40 H 4.873712 4.875848 5.439278 7.725766 8.832224 41 H 4.334847 4.964672 5.190023 8.285083 9.249550 42 H 5.132458 5.441361 5.436486 7.109333 8.001334 11 12 13 14 15 11 H 0.000000 12 H 1.777190 0.000000 13 C 2.181933 2.159539 0.000000 14 H 2.569907 3.082513 1.094748 0.000000 15 H 2.495169 2.517346 1.094849 1.768248 0.000000 16 H 3.081279 2.463386 1.093272 1.784375 1.768476 17 C 2.543318 3.305559 3.238310 3.030937 4.155594 18 H 2.554130 3.613142 2.891766 2.354520 3.738835 19 H 3.587322 4.068333 3.932488 3.654670 4.948579 20 C 2.814408 3.870919 4.306488 4.190049 5.029666 21 H 2.276204 3.615171 4.158900 4.135079 4.670979 22 H 3.695912 4.908578 5.071307 4.751993 5.790113 23 H 3.394370 4.058799 4.921920 4.973508 5.672373 24 O 5.184661 4.543771 4.678465 4.810977 5.723863 25 C 5.466518 4.846292 4.381061 4.387358 5.392114 26 H 4.603561 4.112337 3.347744 3.306566 4.360399 27 H 6.123444 5.739109 5.058332 4.846127 6.085827 28 C 6.445220 5.877294 6.111864 6.172258 7.169123 29 H 6.648608 5.950044 6.550690 6.748764 7.567558 30 H 7.255444 6.573552 6.649998 6.703835 7.686232 31 C 6.697833 6.522499 6.575684 6.415485 7.666768 32 H 7.740988 7.544368 7.666903 7.506929 8.757041 33 H 6.132733 6.129817 6.349202 6.193668 7.421353 34 H 6.735433 6.704254 6.398838 6.079477 7.490900 35 C 6.388080 5.419070 5.053333 5.254691 5.918365 36 H 6.818137 5.928743 5.202162 5.304959 5.980813 37 H 6.039255 4.827231 4.742340 5.165906 5.511616 38 H 7.288062 6.286941 6.093516 6.289618 6.977514 39 C 8.556077 8.069487 9.677838 10.092503 10.448745 40 H 8.976970 8.662234 10.135211 10.445555 10.953721 41 H 9.476245 8.876254 10.559040 11.029351 11.301982 42 H 8.083322 7.685499 9.399210 9.843211 10.097214 16 17 18 19 20 16 H 0.000000 17 C 3.735157 0.000000 18 H 3.528041 1.095344 0.000000 19 H 4.195764 1.093264 1.768001 0.000000 20 C 4.966389 1.520412 2.181441 2.167908 0.000000 21 H 4.977242 2.179209 2.543797 3.086829 1.093841 22 H 5.761031 2.144760 2.506803 2.497005 1.095237 23 H 5.447462 2.163185 3.085287 2.507463 1.092529 24 O 4.211260 3.612057 4.225936 2.957012 4.736961 25 C 3.724248 4.091954 4.358196 3.519560 5.468958 26 H 2.739272 3.477823 3.563933 3.137643 4.948134 27 H 4.495374 4.429976 4.589409 3.681909 5.799146 28 C 5.670482 4.585271 5.273436 3.720242 5.493637 29 H 6.134111 4.957765 5.793737 4.195468 5.649662 30 H 6.065132 5.484997 6.064796 4.623561 6.505019 31 C 6.328359 4.432309 5.060696 3.388946 5.186901 32 H 7.398108 5.452774 6.097837 4.404447 6.074921 33 H 6.269723 3.799589 4.540764 2.789034 4.309544 34 H 6.157509 4.401525 4.806245 3.328111 5.326733 35 C 4.151123 5.422869 5.684055 4.961244 6.778312 36 H 4.243710 5.969346 6.043822 5.554889 7.409705 37 H 3.782709 5.463990 5.790128 5.178506 6.745221 38 H 5.214828 6.141092 6.501281 5.551797 7.418585 39 C 9.678316 7.543910 8.636152 7.256143 7.044229 40 H 10.179080 7.726001 8.798033 7.352779 7.159127 41 H 10.509601 8.570799 9.665653 8.289932 8.097668 42 H 9.500693 7.304969 8.387082 7.167559 6.639413 21 22 23 24 25 21 H 0.000000 22 H 1.766032 0.000000 23 H 1.779076 1.776378 0.000000 24 O 5.518924 5.324810 4.586420 0.000000 25 C 6.165871 6.004739 5.569527 1.457140 0.000000 26 H 5.520965 5.520615 5.222667 2.038110 1.093526 27 H 6.590840 6.152245 5.959410 2.071956 1.095309 28 C 6.408294 5.917195 5.173497 1.463845 2.460912 29 H 6.526176 6.150252 5.131061 2.056887 3.294870 30 H 7.399717 6.920587 6.239348 2.077337 2.510775 31 C 6.222607 5.331603 4.930834 2.458747 3.270240 32 H 7.133358 6.138386 5.726964 3.398689 4.181989 33 H 5.371778 4.406985 3.977954 2.739390 3.768515 34 H 6.350890 5.366585 5.291146 2.741155 3.077011 35 C 7.385331 7.412065 6.808854 2.474515 1.519899 36 H 7.969233 7.997914 7.569067 3.406182 2.145345 37 H 7.235355 7.508434 6.721775 2.742239 2.163088 38 H 8.107736 8.012983 7.332062 2.777864 2.176906 39 C 7.579793 7.476342 5.963970 6.858205 8.308390 40 H 7.773259 7.435429 6.095164 7.162153 8.612889 41 H 8.595737 8.559451 7.016384 7.683866 9.114828 42 H 7.044837 7.099812 5.547807 7.102846 8.547147 26 27 28 29 30 26 H 0.000000 27 H 1.767906 0.000000 28 C 3.314349 2.554659 0.000000 29 H 4.078992 3.585163 1.090795 0.000000 30 H 3.554423 2.453157 1.093496 1.765429 0.000000 31 C 3.929637 2.940013 1.518516 2.169387 2.180295 32 H 4.943292 3.766549 2.146619 2.516833 2.501606 33 H 4.198573 3.602495 2.159704 2.491695 3.082224 34 H 3.645007 2.432034 2.179256 3.088161 2.557356 35 C 2.170275 2.183336 3.217237 3.832915 2.841510 36 H 2.505038 2.507935 4.151975 4.865939 3.690303 37 H 2.507589 3.086976 3.673892 4.041883 3.469099 38 H 3.087289 2.547051 3.009561 3.540019 2.318314 39 C 8.704220 8.752604 6.371447 5.402212 7.131447 40 H 9.033386 8.933221 6.538434 5.641419 7.311885 41 H 9.557460 9.586607 7.154080 6.130428 7.821602 42 H 8.811781 9.052951 6.817963 5.904589 7.666155 31 32 33 34 35 31 C 0.000000 32 H 1.094840 0.000000 33 H 1.093594 1.770115 0.000000 34 H 1.094941 1.769408 1.782866 0.000000 35 C 4.368762 5.098135 5.004561 4.289100 0.000000 36 H 5.136208 5.857167 5.812295 4.858167 1.095316 37 H 4.969390 5.735068 5.456423 5.047709 1.093176 38 H 4.243633 4.766758 5.029288 4.273352 1.093968 39 C 6.561673 6.506016 5.981776 7.614445 8.880717 40 H 6.485917 6.310180 5.863041 7.517100 9.300233 41 H 7.443561 7.320221 6.947318 8.518139 9.559059 42 H 6.992982 7.075836 6.295570 7.997087 9.185615 36 37 38 39 40 36 H 0.000000 37 H 1.778131 0.000000 38 H 1.767862 1.778054 0.000000 39 C 9.967364 8.653773 8.702814 0.000000 40 H 10.371921 9.189799 9.094142 1.100231 0.000000 41 H 10.653608 9.284613 9.311326 1.099336 1.755349 42 H 10.257823 8.889010 9.131552 1.098913 1.755081 41 42 41 H 0.000000 42 H 1.759376 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 0.450674 -0.061767 -0.563342 2 12 0 -3.945348 -0.312142 -0.493012 3 17 0 -1.536429 -1.202965 0.033318 4 17 0 1.198012 0.554342 -2.661319 5 6 0 -3.667644 1.788268 -0.736431 6 1 0 -4.473245 2.199895 -1.362599 7 1 0 -3.713030 2.365185 0.200716 8 1 0 -2.733174 2.086864 -1.236352 9 8 0 1.970151 -1.232707 0.152274 10 6 0 3.026408 -1.752926 -0.713014 11 1 0 3.183307 -2.805119 -0.458688 12 1 0 2.626919 -1.690765 -1.726384 13 6 0 4.300909 -0.935747 -0.590024 14 1 0 4.686064 -0.921473 0.434634 15 1 0 5.074279 -1.371874 -1.230637 16 1 0 4.127946 0.090490 -0.924935 17 6 0 1.976711 -1.746520 1.514117 18 1 0 3.014156 -1.759145 1.865296 19 1 0 1.434687 -1.000691 2.101633 20 6 0 1.320329 -3.113191 1.628246 21 1 0 1.855891 -3.872556 1.051162 22 1 0 1.329143 -3.428168 2.677177 23 1 0 0.283721 -3.073501 1.285479 24 8 0 0.528608 1.476767 0.765540 25 6 0 1.731464 2.289919 0.888738 26 1 0 2.563229 1.594423 0.746428 27 1 0 1.778697 2.660527 1.918359 28 6 0 -0.648035 2.012676 1.451948 29 1 0 -1.512499 1.713808 0.857629 30 1 0 -0.582759 3.103848 1.423415 31 6 0 -0.740265 1.481593 2.871574 32 1 0 -1.617824 1.912515 3.364394 33 1 0 -0.856122 0.394164 2.866671 34 1 0 0.140757 1.745425 3.465786 35 6 0 1.776056 3.417334 -0.129613 36 1 0 2.706453 3.980933 -0.001416 37 1 0 1.744942 3.019767 -1.147457 38 1 0 0.943684 4.115014 0.001411 39 6 0 -5.325363 -1.909714 -0.373648 40 1 0 -5.694212 -2.067215 0.650877 41 1 0 -6.218871 -1.750785 -0.994071 42 1 0 -4.896434 -2.870688 -0.690126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3635298 0.2124490 0.1894465 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 969.3170119231 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= 8710 LenP2D= 23388. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000551 -0.000135 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977324061 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8710 LenP2D= 23388. 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 -0.000134611 -0.000016222 0.000077621 2 12 0.000114485 0.000035094 -0.000115032 3 17 -0.000006224 0.000130051 0.000003283 4 17 0.000034614 -0.000028520 -0.000045498 5 6 -0.000147022 -0.000117791 0.000088012 6 1 0.000019247 0.000068155 -0.000011760 7 1 0.000018083 0.000076643 -0.000073468 8 1 0.000079406 0.000030557 0.000001770 9 8 -0.000079756 0.000038378 -0.000260038 10 6 0.000008782 -0.000047179 0.000158208 11 1 0.000009740 0.000017780 -0.000036030 12 1 -0.000016500 -0.000008289 0.000008231 13 6 0.000007033 0.000005177 -0.000007174 14 1 -0.000008852 -0.000011564 -0.000007808 15 1 0.000014202 -0.000000248 0.000010419 16 1 0.000008474 0.000002853 -0.000004970 17 6 0.000041178 0.000067729 0.000216848 18 1 -0.000017319 -0.000013464 -0.000026258 19 1 0.000000109 0.000028993 -0.000026070 20 6 -0.000003160 0.000027042 -0.000064650 21 1 0.000017530 -0.000020789 0.000050678 22 1 -0.000012870 -0.000017378 0.000008946 23 1 0.000001650 -0.000033986 0.000014645 24 8 0.000126712 0.000100095 0.000142930 25 6 0.000121580 -0.000258364 -0.000235910 26 1 -0.000062093 0.000020348 0.000019320 27 1 -0.000016331 -0.000019523 0.000001479 28 6 0.000060038 0.000142379 -0.000133604 29 1 -0.000088778 -0.000168029 0.000136150 30 1 -0.000036374 0.000004521 -0.000000717 31 6 -0.000030477 -0.000020862 0.000066693 32 1 0.000008951 -0.000003406 0.000000505 33 1 -0.000003128 -0.000004805 -0.000012020 34 1 -0.000000126 0.000009785 -0.000037239 35 6 -0.000076314 0.000085467 0.000036342 36 1 0.000017539 -0.000013156 0.000015219 37 1 0.000031513 -0.000028805 -0.000017988 38 1 0.000021047 0.000003850 -0.000001351 39 6 -0.000100971 -0.000141113 0.000072767 40 1 0.000003326 0.000000856 -0.000020266 41 1 0.000028124 0.000065836 -0.000012365 42 1 0.000047543 0.000011907 0.000020149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260038 RMS 0.000072816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240503 RMS 0.000050965 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 17 18 19 20 21 22 23 24 DE= -9.41D-06 DEPred=-5.04D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 1.7089D+00 1.1234D-01 Trust test= 1.87D+00 RLast= 3.74D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 ITU= 1 0 -1 0 Eigenvalues --- 0.00103 0.00257 0.00452 0.00494 0.00504 Eigenvalues --- 0.00552 0.00689 0.00761 0.00838 0.00854 Eigenvalues --- 0.00968 0.01050 0.01167 0.01276 0.01365 Eigenvalues --- 0.01901 0.02424 0.03113 0.03974 0.04039 Eigenvalues --- 0.04419 0.04623 0.04688 0.04801 0.05345 Eigenvalues --- 0.05385 0.05445 0.05474 0.05529 0.05543 Eigenvalues --- 0.05597 0.05656 0.05830 0.05861 0.05862 Eigenvalues --- 0.05896 0.06638 0.07471 0.07972 0.08231 Eigenvalues --- 0.09166 0.09289 0.09489 0.09700 0.09749 Eigenvalues --- 0.10776 0.11150 0.11207 0.11509 0.11701 Eigenvalues --- 0.12829 0.12910 0.13055 0.13096 0.13449 Eigenvalues --- 0.13779 0.14007 0.14527 0.15330 0.15686 Eigenvalues --- 0.15881 0.15985 0.15994 0.16000 0.16001 Eigenvalues --- 0.16013 0.16016 0.16025 0.16045 0.16066 Eigenvalues --- 0.16107 0.16269 0.16370 0.16607 0.18808 Eigenvalues --- 0.20793 0.21699 0.22270 0.22480 0.23177 Eigenvalues --- 0.24240 0.24885 0.26115 0.28031 0.28907 Eigenvalues --- 0.30397 0.30479 0.30758 0.31149 0.31554 Eigenvalues --- 0.32543 0.33672 0.33706 0.33729 0.33791 Eigenvalues --- 0.34189 0.34201 0.34227 0.34252 0.34255 Eigenvalues --- 0.34269 0.34271 0.34296 0.34304 0.34324 Eigenvalues --- 0.34360 0.34385 0.34388 0.34419 0.34444 Eigenvalues --- 0.34455 0.34493 0.34581 0.34667 0.35824 Eigenvalues --- 0.36567 0.36961 0.38290 0.39784 1.87909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.76553263D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17169 -1.08595 -0.31687 0.30855 -0.07742 Iteration 1 RMS(Cart)= 0.01287857 RMS(Int)= 0.00012713 Iteration 2 RMS(Cart)= 0.00015989 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47467 -0.00005 -0.00266 -0.00007 -0.00273 4.47194 R2 4.36670 -0.00005 -0.00137 -0.00020 -0.00158 4.36513 R3 3.86910 0.00002 0.00262 -0.00014 0.00248 3.87158 R4 3.84460 -0.00015 0.00201 -0.00036 0.00165 3.84625 R5 4.03008 0.00007 0.00049 0.00002 0.00051 4.03059 R6 3.99574 0.00001 0.00000 -0.00004 -0.00005 3.99570 R7 2.07914 0.00002 0.00008 0.00009 0.00018 2.07932 R8 2.08139 0.00008 0.00022 0.00001 0.00025 2.08164 R9 2.08069 0.00000 0.00004 -0.00002 0.00006 2.08075 R10 4.51093 -0.00001 -0.00858 -0.00381 -0.01240 4.49853 R11 4.63425 0.00004 -0.00195 0.00071 -0.00125 4.63300 R12 2.76122 0.00007 0.00017 0.00012 0.00030 2.76151 R13 2.75062 -0.00015 -0.00040 -0.00021 -0.00061 2.75000 R14 2.06699 0.00000 0.00000 0.00000 0.00000 2.06699 R15 2.06177 0.00000 -0.00004 0.00002 -0.00002 2.06175 R16 2.87043 -0.00002 0.00005 -0.00002 0.00002 2.87046 R17 2.06877 0.00001 0.00004 0.00001 0.00005 2.06882 R18 2.06896 0.00000 -0.00004 0.00001 -0.00002 2.06894 R19 2.06599 0.00000 0.00002 -0.00002 0.00000 2.06599 R20 2.06990 0.00002 0.00004 0.00002 0.00006 2.06996 R21 2.06597 0.00004 0.00010 0.00004 0.00014 2.06611 R22 2.87316 0.00003 0.00012 -0.00010 0.00002 2.87318 R23 2.06706 0.00002 0.00000 0.00004 0.00004 2.06710 R24 2.06970 0.00000 0.00006 -0.00004 0.00002 2.06972 R25 2.06458 0.00000 -0.00004 0.00000 -0.00004 2.06454 R26 2.75360 -0.00020 -0.00085 -0.00040 -0.00125 2.75235 R27 2.76627 -0.00003 0.00008 0.00013 0.00021 2.76647 R28 2.06646 0.00003 0.00016 0.00002 0.00018 2.06664 R29 2.06983 -0.00001 -0.00006 -0.00002 -0.00008 2.06975 R30 2.87219 0.00006 0.00002 0.00028 0.00030 2.87249 R31 2.06130 0.00007 0.00006 0.00001 0.00006 2.06137 R32 2.06641 0.00001 0.00007 -0.00001 0.00006 2.06647 R33 2.86958 -0.00003 0.00006 -0.00012 -0.00006 2.86951 R34 2.06895 0.00001 -0.00002 0.00001 -0.00001 2.06894 R35 2.06659 0.00000 0.00004 -0.00003 0.00001 2.06660 R36 2.06914 0.00001 0.00002 0.00002 0.00003 2.06917 R37 2.06985 -0.00002 -0.00002 -0.00007 -0.00009 2.06975 R38 2.06580 0.00002 0.00005 0.00002 0.00007 2.06587 R39 2.06730 0.00002 0.00009 0.00002 0.00012 2.06742 R40 2.07914 0.00002 -0.00011 -0.00001 -0.00012 2.07902 R41 2.07744 0.00002 0.00015 0.00002 0.00016 2.07761 R42 2.07664 -0.00002 0.00001 0.00000 0.00001 2.07665 A1 2.25065 0.00000 0.00332 -0.00148 0.00185 2.25250 A2 1.83288 0.00018 -0.00054 0.00043 -0.00012 1.83276 A3 1.80495 -0.00024 -0.00389 -0.00055 -0.00444 1.80051 A4 1.80267 -0.00001 0.00007 0.00082 0.00089 1.80356 A5 1.95953 0.00018 0.00224 0.00115 0.00339 1.96292 A6 1.74748 -0.00013 -0.00271 -0.00006 -0.00277 1.74471 A7 2.55996 0.00009 -0.00181 -0.00009 -0.00190 2.55806 A8 1.91568 -0.00005 -0.00100 -0.00122 -0.00221 1.91347 A9 1.99698 0.00008 0.00158 0.00080 0.00237 1.99935 A10 2.01466 0.00003 -0.00070 0.00070 0.00000 2.01466 A11 1.83185 -0.00005 -0.00050 -0.00030 -0.00079 1.83106 A12 1.83544 0.00000 -0.00009 -0.00042 -0.00051 1.83493 A13 1.85380 -0.00003 0.00062 0.00027 0.00088 1.85469 A14 1.62406 0.00002 -0.00073 -0.00040 -0.00116 1.62289 A15 1.56430 0.00002 -0.00385 -0.00255 -0.00642 1.55788 A16 2.13307 -0.00010 -0.00156 -0.00009 -0.00165 2.13142 A17 2.13204 0.00007 0.00124 -0.00027 0.00097 2.13301 A18 2.00989 0.00003 -0.00005 0.00018 0.00014 2.01003 A19 1.88440 -0.00002 0.00016 -0.00023 -0.00007 1.88433 A20 1.83906 0.00002 0.00004 0.00009 0.00013 1.83919 A21 1.94664 -0.00002 -0.00009 0.00014 0.00005 1.94668 A22 1.90000 0.00000 -0.00001 0.00005 0.00004 1.90004 A23 1.95879 0.00001 -0.00020 -0.00014 -0.00034 1.95845 A24 1.93027 0.00000 0.00011 0.00011 0.00022 1.93048 A25 1.95843 0.00000 -0.00024 0.00012 -0.00012 1.95831 A26 1.90817 -0.00001 0.00001 0.00004 0.00005 1.90822 A27 1.92564 -0.00001 0.00049 -0.00009 0.00040 1.92604 A28 1.88003 0.00001 -0.00008 0.00000 -0.00008 1.87996 A29 1.90726 0.00001 -0.00040 0.00004 -0.00036 1.90690 A30 1.88223 0.00001 0.00023 -0.00012 0.00011 1.88234 A31 1.88421 0.00003 0.00014 -0.00009 0.00004 1.88425 A32 1.83355 0.00003 -0.00045 0.00059 0.00014 1.83369 A33 1.96664 -0.00004 0.00084 -0.00039 0.00046 1.96710 A34 1.88089 -0.00001 -0.00019 0.00015 -0.00004 1.88085 A35 1.95462 -0.00002 -0.00039 -0.00011 -0.00050 1.95412 A36 1.93783 0.00002 0.00002 -0.00009 -0.00007 1.93776 A37 1.95308 -0.00003 0.00013 -0.00006 0.00007 1.95315 A38 1.90384 0.00001 -0.00035 0.00009 -0.00025 1.90359 A39 1.93201 0.00003 0.00054 -0.00027 0.00027 1.93229 A40 1.87725 0.00001 -0.00013 0.00009 -0.00004 1.87721 A41 1.90102 -0.00002 0.00007 -0.00004 0.00003 1.90105 A42 1.89500 0.00000 -0.00030 0.00021 -0.00009 1.89491 A43 2.10466 -0.00008 0.00014 0.00049 0.00062 2.10528 A44 2.15597 0.00000 0.00070 -0.00029 0.00040 2.15637 A45 2.00379 0.00010 -0.00011 0.00002 -0.00010 2.00369 A46 1.83585 0.00006 0.00022 0.00034 0.00055 1.83641 A47 1.87958 0.00003 0.00095 -0.00019 0.00076 1.88034 A48 1.96223 -0.00008 -0.00085 0.00005 -0.00080 1.96143 A49 1.88046 -0.00002 -0.00025 -0.00011 -0.00036 1.88009 A50 1.94149 -0.00002 -0.00021 0.00008 -0.00014 1.94136 A51 1.95798 0.00003 0.00020 -0.00015 0.00005 1.95803 A52 1.85587 0.00002 -0.00027 -0.00024 -0.00051 1.85537 A53 1.88084 0.00002 -0.00024 0.00006 -0.00018 1.88066 A54 1.93816 -0.00005 0.00033 -0.00019 0.00014 1.93829 A55 1.88231 -0.00001 0.00024 0.00009 0.00033 1.88264 A56 1.94487 0.00001 -0.00055 0.00023 -0.00032 1.94455 A57 1.95737 0.00000 0.00046 0.00003 0.00049 1.95786 A58 0.74461 0.00000 0.00108 0.00031 0.00140 0.74601 A59 2.50773 -0.00004 -0.00313 -0.00114 -0.00422 2.50351 A60 2.52877 -0.00002 0.00425 0.00225 0.00660 2.53538 A61 1.90905 -0.00003 0.00017 -0.00033 -0.00017 1.90889 A62 1.92838 0.00001 -0.00033 0.00005 -0.00028 1.92809 A63 1.95434 0.00005 0.00041 0.00015 0.00056 1.95490 A64 1.88439 0.00000 0.00011 0.00006 0.00016 1.88455 A65 1.88160 -0.00001 -0.00024 -0.00001 -0.00025 1.88135 A66 1.90421 -0.00002 -0.00012 0.00008 -0.00004 1.90418 A67 1.90518 0.00004 0.00055 0.00034 0.00089 1.90607 A68 1.93183 -0.00006 -0.00010 -0.00019 -0.00029 1.93154 A69 1.95034 0.00000 -0.00038 0.00009 -0.00029 1.95005 A70 1.89683 0.00001 0.00058 -0.00014 0.00044 1.89727 A71 1.87983 0.00000 0.00022 0.00001 0.00023 1.88005 A72 1.89842 0.00000 -0.00084 -0.00011 -0.00095 1.89747 A73 1.96008 0.00000 0.00298 -0.00023 0.00275 1.96283 A74 1.97075 -0.00006 -0.00288 -0.00030 -0.00318 1.96757 A75 1.97111 0.00006 0.00004 0.00051 0.00055 1.97166 A76 1.84808 -0.00002 -0.00020 0.00013 -0.00007 1.84801 A77 1.84819 0.00001 0.00016 -0.00010 0.00006 1.84825 A78 1.85577 0.00001 -0.00008 -0.00002 -0.00010 1.85567 D1 2.14834 0.00011 0.00305 0.00174 0.00480 2.15314 D2 -0.84945 0.00010 0.00619 0.00326 0.00945 -0.84000 D3 -0.24392 0.00000 -0.00068 0.00273 0.00205 -0.24188 D4 3.04147 -0.00001 0.00245 0.00424 0.00670 3.04817 D5 -2.26782 -0.00014 -0.00216 0.00125 -0.00091 -2.26872 D6 1.01758 -0.00015 0.00097 0.00277 0.00374 1.02132 D7 2.95178 -0.00001 -0.00608 -0.00472 -0.01079 2.94099 D8 -0.40768 0.00007 -0.00198 -0.00352 -0.00549 -0.41316 D9 -0.83974 -0.00009 -0.00310 -0.00629 -0.00939 -0.84913 D10 2.08399 -0.00001 0.00100 -0.00509 -0.00408 2.07990 D11 1.06247 -0.00010 -0.00362 -0.00501 -0.00864 1.05383 D12 -2.29699 -0.00002 0.00048 -0.00381 -0.00333 -2.30032 D13 -0.53202 0.00001 0.00224 0.00135 0.00359 -0.52843 D14 1.52161 -0.00003 0.00192 0.00064 0.00256 1.52417 D15 -2.60185 0.00003 0.00356 0.00232 0.00588 -2.59597 D16 -1.51925 -0.00002 -0.01752 -0.01436 -0.03187 -1.55112 D17 0.56898 -0.00009 -0.01768 -0.01457 -0.03225 0.53672 D18 2.67531 -0.00007 -0.01990 -0.01443 -0.03433 2.64098 D19 1.34662 0.00009 -0.00281 -0.00103 -0.00384 1.34278 D20 -2.83568 0.00004 -0.00347 -0.00228 -0.00577 -2.84144 D21 -0.89699 0.00001 -0.00354 -0.00277 -0.00631 -0.90330 D22 -1.37050 -0.00014 -0.00043 -0.00035 -0.00079 -1.37129 D23 2.79886 -0.00009 0.00131 0.00106 0.00236 2.80122 D24 0.86269 -0.00003 0.00166 0.00146 0.00310 0.86579 D25 0.52029 -0.00001 0.00112 0.00094 0.00203 0.52232 D26 2.68775 -0.00003 0.01076 0.00555 0.01630 2.70405 D27 -0.51968 -0.00001 -0.00119 -0.00097 -0.00215 -0.52183 D28 -2.64190 0.00004 0.00497 0.00166 0.00661 -2.63529 D29 -2.36386 -0.00001 0.00361 0.00131 0.00492 -2.35894 D30 -0.33566 0.00000 0.00369 0.00130 0.00499 -0.33067 D31 1.75951 0.00000 0.00380 0.00155 0.00536 1.76487 D32 0.64329 0.00000 0.00079 -0.00014 0.00065 0.64394 D33 2.67149 0.00001 0.00087 -0.00015 0.00072 2.67221 D34 -1.51652 0.00001 0.00098 0.00011 0.00109 -1.51543 D35 -2.52589 -0.00001 -0.00081 -0.00073 -0.00155 -2.52743 D36 -0.52237 0.00000 -0.00118 -0.00032 -0.00151 -0.52387 D37 1.58961 0.00002 -0.00098 -0.00026 -0.00124 1.58836 D38 0.75006 -0.00001 0.00224 0.00070 0.00295 0.75301 D39 2.75358 0.00001 0.00188 0.00111 0.00299 2.75657 D40 -1.41763 0.00002 0.00208 0.00117 0.00325 -1.41438 D41 1.03003 -0.00001 -0.00139 0.00071 -0.00068 1.02935 D42 3.11472 -0.00001 -0.00164 0.00082 -0.00082 3.11390 D43 -1.10124 -0.00001 -0.00106 0.00064 -0.00042 -1.10166 D44 -1.08708 0.00002 -0.00140 0.00101 -0.00039 -1.08747 D45 0.99762 0.00002 -0.00164 0.00112 -0.00053 0.99709 D46 3.06484 0.00002 -0.00106 0.00094 -0.00013 3.06471 D47 3.07061 0.00001 -0.00133 0.00097 -0.00035 3.07025 D48 -1.12788 0.00001 -0.00157 0.00108 -0.00050 -1.12838 D49 0.93934 0.00001 -0.00099 0.00090 -0.00010 0.93924 D50 1.09754 -0.00003 -0.00020 -0.00141 -0.00161 1.09593 D51 -3.11060 -0.00003 -0.00051 -0.00127 -0.00178 -3.11238 D52 -1.02654 0.00000 -0.00077 -0.00112 -0.00189 -1.02843 D53 -1.03084 -0.00002 -0.00071 -0.00092 -0.00163 -1.03247 D54 1.04420 -0.00001 -0.00101 -0.00079 -0.00180 1.04240 D55 3.12826 0.00001 -0.00127 -0.00063 -0.00191 3.12636 D56 -3.13430 -0.00001 -0.00021 -0.00097 -0.00118 -3.13549 D57 -1.05926 0.00000 -0.00052 -0.00084 -0.00136 -1.06062 D58 1.02480 0.00002 -0.00078 -0.00068 -0.00146 1.02333 D59 -0.63236 0.00005 -0.00005 -0.00022 -0.00028 -0.63264 D60 -2.63442 0.00003 -0.00029 -0.00017 -0.00047 -2.63489 D61 1.48309 0.00002 -0.00066 0.00012 -0.00054 1.48255 D62 2.70906 -0.00001 -0.00392 -0.00128 -0.00520 2.70387 D63 0.70700 -0.00003 -0.00416 -0.00123 -0.00539 0.70161 D64 -1.45867 -0.00004 -0.00453 -0.00094 -0.00546 -1.46413 D65 -0.35969 -0.00005 0.00019 0.00097 0.00116 -0.35852 D66 -2.37417 -0.00007 0.00016 0.00095 0.00112 -2.37305 D67 1.75887 -0.00005 -0.00046 0.00100 0.00053 1.75940 D68 2.57546 0.00000 0.00410 0.00217 0.00627 2.58172 D69 0.56098 -0.00001 0.00407 0.00215 0.00622 0.56720 D70 -1.58918 0.00000 0.00345 0.00219 0.00564 -1.58354 D71 -3.12412 0.00001 -0.00181 0.00124 -0.00057 -3.12469 D72 -1.03709 0.00002 -0.00080 0.00116 0.00037 -1.03673 D73 1.08165 -0.00002 -0.00220 0.00095 -0.00125 1.08040 D74 -1.07030 0.00002 -0.00223 0.00175 -0.00048 -1.07078 D75 1.01673 0.00003 -0.00123 0.00167 0.00045 1.01718 D76 3.13548 0.00000 -0.00263 0.00146 -0.00116 3.13431 D77 1.03750 0.00001 -0.00257 0.00156 -0.00101 1.03649 D78 3.12453 0.00001 -0.00156 0.00148 -0.00008 3.12445 D79 -1.03991 -0.00002 -0.00296 0.00127 -0.00169 -1.04160 D80 -2.59397 -0.00005 -0.00658 -0.00499 -0.01154 -2.60552 D81 -1.24885 -0.00010 -0.00327 -0.00327 -0.00656 -1.25542 D82 -0.58049 -0.00001 -0.00687 -0.00499 -0.01184 -0.59233 D83 0.76463 -0.00006 -0.00356 -0.00327 -0.00686 0.75777 D84 1.57495 -0.00001 -0.00649 -0.00474 -0.01120 1.56375 D85 2.92008 -0.00006 -0.00318 -0.00302 -0.00622 2.91385 D86 3.12418 0.00001 0.00101 0.00106 0.00207 3.12625 D87 -1.08695 -0.00001 0.00104 0.00095 0.00200 -1.08495 D88 1.03952 0.00001 0.00094 0.00119 0.00214 1.04166 D89 -1.09349 0.00001 0.00053 0.00079 0.00132 -1.09217 D90 0.97857 0.00000 0.00056 0.00068 0.00124 0.97981 D91 3.10504 0.00001 0.00046 0.00092 0.00138 3.10642 D92 1.01866 0.00001 0.00077 0.00110 0.00186 1.02052 D93 3.09071 0.00000 0.00080 0.00099 0.00179 3.09250 D94 -1.06600 0.00001 0.00070 0.00123 0.00193 -1.06407 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.074345 0.001800 NO RMS Displacement 0.012898 0.001200 NO Predicted change in Energy=-6.279511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.463288 -0.292361 0.895350 2 12 0 3.799987 -0.456501 -0.196030 3 17 0 1.288095 -1.157851 -0.440187 4 17 0 -0.729519 -0.388905 3.187850 5 6 0 3.705462 1.451621 0.752332 6 1 0 4.649292 1.648028 1.282736 7 1 0 3.586722 2.301000 0.061042 8 1 0 2.918832 1.562241 1.514801 9 8 0 -2.164177 -1.185886 0.184025 10 6 0 -3.051781 -1.963823 1.045685 11 1 0 -3.315638 -2.883534 0.515664 12 1 0 -2.453342 -2.220472 1.921101 13 6 0 -4.277213 -1.163358 1.451732 14 1 0 -4.859219 -0.830329 0.586349 15 1 0 -4.929091 -1.787788 2.071257 16 1 0 -3.983648 -0.293405 2.045236 17 6 0 -2.474532 -1.242828 -1.236594 18 1 0 -3.560277 -1.151378 -1.349049 19 1 0 -2.018216 -0.345564 -1.663303 20 6 0 -1.937399 -2.498477 -1.904812 21 1 0 -2.389327 -3.405340 -1.492629 22 1 0 -2.177307 -2.465916 -2.972967 23 1 0 -0.852379 -2.561338 -1.793672 24 8 0 -0.720016 1.588458 0.161014 25 6 0 -1.878485 2.383224 0.545242 26 1 0 -2.702284 1.668682 0.627658 27 1 0 -2.107340 3.061733 -0.283525 28 6 0 0.322998 2.328024 -0.551955 29 1 0 1.270815 1.864506 -0.275003 30 1 0 0.326091 3.352469 -0.169455 31 6 0 0.098704 2.277286 -2.052923 32 1 0 0.883469 2.850662 -2.556955 33 1 0 0.150339 1.245859 -2.412715 34 1 0 -0.866467 2.708449 -2.338367 35 6 0 -1.662081 3.127079 1.853071 36 1 0 -2.567388 3.691666 2.100599 37 1 0 -1.452848 2.426227 2.665564 38 1 0 -0.834603 3.839197 1.781880 39 6 0 5.029807 -1.914336 -1.108763 40 1 0 5.143419 -1.750733 -2.190750 41 1 0 6.049435 -1.927716 -0.697778 42 1 0 4.638818 -2.935370 -0.998148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.403812 0.000000 3 Cl 2.366447 2.619372 0.000000 4 Cl 2.309926 5.654347 4.221930 0.000000 5 C 4.521107 2.132898 3.751681 5.384083 0.000000 6 H 5.482121 2.708710 4.705217 6.058892 1.100327 7 H 4.881001 2.777657 4.183128 5.970130 1.101556 8 H 3.906661 2.789031 3.725611 4.462794 1.101083 9 O 2.048754 6.020606 3.508362 3.422921 6.460037 10 C 3.084912 7.124648 4.657459 3.530175 7.577048 11 H 3.872240 7.551763 5.008592 4.477919 8.255025 12 H 2.954673 6.833590 4.550076 2.816177 7.265064 13 C 3.951484 8.273810 5.878098 4.024924 8.429139 14 H 4.439494 8.702512 6.241035 4.900723 8.865022 15 H 4.854117 9.116453 6.734802 4.565091 9.316053 16 H 3.703400 8.101533 5.892017 3.450223 7.989940 17 C 3.081181 6.408641 3.846927 4.832179 7.029098 18 H 3.920022 7.482365 4.932826 5.401667 7.998898 19 H 2.994551 6.001390 3.617667 5.019592 6.467276 20 C 3.857571 6.325124 3.787640 5.643091 7.382788 21 H 4.370664 6.977423 4.436471 5.810398 8.110264 22 H 4.756687 6.890368 4.487206 6.660760 7.989488 23 H 3.539843 5.350450 2.895398 5.436003 6.584823 24 O 2.035347 4.973908 3.454875 3.615493 4.466905 25 C 3.046984 6.392071 4.851547 3.998524 5.664913 26 H 2.988387 6.890166 5.005267 3.831455 6.412634 27 H 3.916964 6.876201 5.418340 5.084854 6.119978 28 C 3.095053 4.468749 3.618732 4.740848 3.729653 29 H 3.004815 3.433660 3.026917 4.590267 2.674584 30 H 3.878364 5.155280 4.619711 5.136505 3.985356 31 C 3.951105 4.961969 3.976900 5.938032 4.643262 32 H 4.859090 5.001737 4.551110 6.789647 4.568626 33 H 3.699453 4.596918 3.311069 5.900248 4.764322 34 H 4.429937 6.031775 4.815963 6.336516 5.659910 35 C 3.747921 6.846536 5.685349 3.874719 5.729687 36 H 4.663940 7.938845 6.696129 4.605533 6.795902 37 H 3.391697 6.640114 5.477597 2.953126 5.587350 38 H 4.241885 6.621524 5.866337 4.456977 5.231891 39 C 6.068061 2.114432 3.875523 7.345588 4.067828 40 H 6.563994 2.731072 4.275454 8.079314 4.580886 41 H 6.901304 2.734272 4.830053 7.963684 4.360842 42 H 6.049985 2.737120 3.833829 7.268158 4.814667 6 7 8 9 10 6 H 0.000000 7 H 1.745842 0.000000 8 H 1.748058 1.762174 0.000000 9 O 7.460670 6.726539 5.929599 0.000000 10 C 8.509300 7.951601 6.949922 1.461331 0.000000 11 H 9.195845 8.644573 7.722163 2.077946 1.093806 12 H 8.112966 7.770836 6.582875 2.042405 1.091032 13 C 9.360286 8.705014 7.695189 2.464247 1.518980 14 H 9.850838 9.023031 8.190513 2.748007 2.182345 15 H 10.206469 9.658065 8.551154 3.401277 2.146410 16 H 8.881341 8.244905 7.167218 2.751564 2.158188 17 C 8.090299 7.140124 6.672853 1.455238 2.462082 18 H 9.064215 8.061442 7.585790 2.073789 2.579416 19 H 7.557064 6.433739 6.173695 2.034715 3.320488 20 C 8.410616 7.577299 7.194870 2.477410 3.198927 21 H 9.098425 8.407697 7.867531 2.790670 2.993302 22 H 9.035375 8.071724 7.895362 3.406647 4.143232 23 H 7.579673 6.840169 6.493992 2.742985 3.640926 24 O 5.485552 4.366429 3.882608 3.127797 4.340331 25 C 6.610316 5.487230 4.962692 3.598700 4.530329 26 H 7.380733 6.346059 5.691687 2.938525 3.673144 27 H 7.078405 5.754979 5.544805 4.273652 5.283463 28 C 4.748190 3.320902 3.405328 4.367524 5.688720 29 H 3.726596 2.380520 2.451678 4.616791 5.923273 30 H 4.868680 3.433719 3.572666 5.188742 6.414791 31 C 5.677186 4.078686 4.603593 4.702991 6.124862 32 H 5.510987 3.803105 4.730955 5.752811 7.186409 33 H 5.835981 4.363659 4.815604 4.244222 5.702295 34 H 6.682850 5.074847 5.521702 4.817920 6.169079 35 C 6.507404 5.607469 4.852619 4.651826 5.338579 36 H 7.544921 6.630747 5.914070 5.256077 5.773390 37 H 6.305071 5.674194 4.602425 4.439750 4.945011 38 H 5.926506 4.987529 4.398197 5.438048 6.255630 39 C 4.307493 4.606517 4.840030 7.345430 8.363980 40 H 4.884756 4.889827 5.445704 7.704515 8.813695 41 H 4.320739 4.952051 5.184205 8.294052 9.266774 42 H 5.119578 5.445031 5.431553 7.123129 8.016638 11 12 13 14 15 11 H 0.000000 12 H 1.777205 0.000000 13 C 2.181709 2.159700 0.000000 14 H 2.569687 3.082581 1.094773 0.000000 15 H 2.494746 2.517756 1.094837 1.768209 0.000000 16 H 3.081330 2.463906 1.093273 1.784170 1.768537 17 C 2.543577 3.305643 3.237757 3.029853 4.154963 18 H 2.556827 3.614159 2.891109 2.352890 3.738604 19 H 3.587826 4.068485 3.933866 3.656123 4.949762 20 C 2.811853 3.870542 4.303912 4.186363 5.026373 21 H 2.272350 3.614078 4.154498 4.129552 4.665636 22 H 3.693339 4.907987 5.067961 4.747266 5.785877 23 H 3.391827 4.059410 4.921024 4.971485 5.670594 24 O 5.182831 4.539854 4.678899 4.812946 5.724017 25 C 5.459398 4.839159 4.376513 4.383308 5.388159 26 H 4.594716 4.106152 3.343644 3.301384 4.357733 27 H 6.119223 5.734264 5.056764 4.845376 6.084828 28 C 6.445139 5.874767 6.112810 6.174650 7.169769 29 H 6.648653 5.948047 6.552113 6.751399 7.568555 30 H 7.253916 6.569120 6.649161 6.704810 7.685048 31 C 6.699958 6.521934 6.577940 6.419037 7.668925 32 H 7.743029 7.543453 7.669066 7.510561 8.759076 33 H 6.135168 6.129973 6.351496 6.196823 7.423586 34 H 6.739006 6.704886 6.402260 6.084323 7.494388 35 C 6.375765 5.406202 5.040619 5.242839 5.905665 36 H 6.804789 5.915961 5.188043 5.290925 5.966818 37 H 6.023754 4.811135 4.726049 5.150888 5.495033 38 H 7.276947 6.273698 6.081622 6.279435 6.965022 39 C 8.557136 8.079067 9.681979 10.091646 10.455056 40 H 8.953410 8.650939 10.117361 10.421717 10.937162 41 H 9.491608 8.901766 10.575646 11.038659 11.323213 42 H 8.097388 7.702716 9.414752 9.856701 10.113510 16 17 18 19 20 16 H 0.000000 17 C 3.734868 0.000000 18 H 3.526546 1.095377 0.000000 19 H 4.197488 1.093338 1.768062 0.000000 20 C 4.965114 1.520422 2.181119 2.167923 0.000000 21 H 4.974182 2.179283 2.544029 3.086921 1.093863 22 H 5.758909 2.144593 2.505539 2.497283 1.095249 23 H 5.448447 2.163374 3.085188 2.507155 1.092507 24 O 4.212243 3.612176 4.225408 2.958699 4.738427 25 C 3.721026 4.083927 4.348583 3.513330 5.462347 26 H 2.738833 3.464707 3.549121 3.126282 4.935956 27 H 4.494509 4.424072 4.582212 3.677147 5.794254 28 C 5.671374 4.587579 5.274601 3.723500 5.498611 29 H 6.135916 4.960626 5.795565 4.198751 5.655487 30 H 6.063917 5.486258 6.064646 4.626317 6.509102 31 C 6.330004 4.436117 5.063528 3.393007 5.193800 32 H 7.399604 5.456756 6.101003 4.408430 6.082423 33 H 6.271563 3.803521 4.543875 2.792289 4.317020 34 H 6.159863 4.405947 4.809743 3.333052 5.333567 35 C 4.138395 5.413150 5.671148 4.954894 6.770847 36 H 4.229615 5.957743 6.028347 5.546871 7.399869 37 H 3.766450 5.452764 5.775606 5.171224 6.736158 38 H 5.202330 6.134128 6.491368 5.548194 7.414443 39 C 9.685943 7.535408 8.627247 7.241767 7.036823 40 H 10.167139 7.694255 8.764816 7.317220 7.125929 41 H 10.528906 8.568396 9.662992 8.277828 8.097667 42 H 9.517830 7.315826 8.398269 7.173955 6.652785 21 22 23 24 25 21 H 0.000000 22 H 1.766032 0.000000 23 H 1.779094 1.776309 0.000000 24 O 5.518981 5.327615 4.589022 0.000000 25 C 6.158032 5.998437 5.565259 1.456480 0.000000 26 H 5.508108 5.507722 5.213258 2.038033 1.093621 27 H 6.585172 6.147593 5.956039 2.071913 1.095265 28 C 6.411945 5.924076 5.179694 1.463954 2.460369 29 H 6.530738 6.158012 5.138328 2.056629 3.295445 30 H 7.402180 6.926780 6.244997 2.077326 2.512047 31 C 6.228681 5.340849 4.938021 2.458923 3.266644 32 H 7.140136 6.148774 5.734590 3.398776 4.179775 33 H 5.378672 4.416910 3.985400 2.738425 3.762876 34 H 6.357106 5.375414 5.297882 2.742760 3.073297 35 C 7.375304 7.405248 6.805325 2.473439 1.520055 36 H 7.956789 7.988057 7.563509 3.405621 2.146099 37 H 7.223208 7.500062 6.717228 2.740742 2.163048 38 H 8.100796 8.010361 7.331558 2.775998 2.176883 39 C 7.577203 7.464716 5.957166 6.851450 8.302364 40 H 7.743860 7.397052 6.063361 7.145688 8.595486 41 H 8.603945 8.552510 7.016944 7.676358 9.109403 42 H 7.061177 7.111952 5.561116 7.108149 8.552470 26 27 28 29 30 26 H 0.000000 27 H 1.767711 0.000000 28 C 3.313389 2.552827 0.000000 29 H 4.079051 3.584042 1.090829 0.000000 30 H 3.555500 2.453391 1.093528 1.765694 0.000000 31 C 3.924468 2.934750 1.518482 2.169155 2.180637 32 H 4.939277 3.762708 2.146463 2.515919 2.502527 33 H 4.190478 3.595548 2.159472 2.491587 3.082355 34 H 3.639868 2.426304 2.179637 3.088315 2.557565 35 C 2.170388 2.183477 3.219190 3.837274 2.845038 36 H 2.506036 2.508487 4.153299 4.869681 3.693294 37 H 2.507593 3.086965 3.676371 4.047320 3.472733 38 H 3.087328 2.547589 3.011723 3.544426 2.322030 39 C 8.697034 8.739631 6.360951 5.394889 7.123656 40 H 9.010598 8.909031 6.523677 5.633569 7.303078 41 H 9.554237 9.570747 7.136152 6.115137 7.804880 42 H 8.816594 9.054645 6.821196 5.908062 7.669633 31 32 33 34 35 31 C 0.000000 32 H 1.094835 0.000000 33 H 1.093598 1.770220 0.000000 34 H 1.094959 1.769260 1.782861 0.000000 35 C 4.367987 5.099467 5.002079 4.286772 0.000000 36 H 5.134225 5.857347 5.808443 4.854304 1.095266 37 H 4.969267 5.737005 5.454575 5.046069 1.093214 38 H 4.244567 4.770164 5.028931 4.272710 1.094029 39 C 6.540406 6.480323 5.957880 7.592636 8.886490 40 H 6.457018 6.281251 5.827493 7.484973 9.298407 41 H 7.411455 7.278506 6.914617 8.486181 9.566884 42 H 6.992637 7.071824 6.295246 7.997315 9.196961 36 37 38 39 40 36 H 0.000000 37 H 1.778404 0.000000 38 H 1.768019 1.777529 0.000000 39 C 9.972193 8.666652 8.709206 0.000000 40 H 10.367831 9.194646 9.097574 1.100167 0.000000 41 H 10.661051 9.303394 9.316436 1.099422 1.755321 42 H 10.268849 8.903814 9.142301 1.098917 1.755074 41 42 41 H 0.000000 42 H 1.759383 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 0.451928 -0.060881 -0.569103 2 12 0 -3.943960 -0.313418 -0.491977 3 17 0 -1.534619 -1.199305 0.028968 4 17 0 1.203730 0.551404 -2.665685 5 6 0 -3.670640 1.787108 -0.741652 6 1 0 -4.481280 2.193959 -1.364592 7 1 0 -3.712392 2.368458 0.193075 8 1 0 -2.740379 2.085848 -1.249346 9 8 0 1.971343 -1.228771 0.155331 10 6 0 3.031694 -1.746888 -0.706468 11 1 0 3.186577 -2.800018 -0.454792 12 1 0 2.637476 -1.681092 -1.721659 13 6 0 4.306332 -0.931383 -0.573984 14 1 0 4.685767 -0.920694 0.452877 15 1 0 5.082844 -1.366394 -1.211528 16 1 0 4.136592 0.096210 -0.906378 17 6 0 1.971099 -1.746222 1.515465 18 1 0 3.006491 -1.757312 1.872804 19 1 0 1.423727 -1.003397 2.101966 20 6 0 1.317897 -3.114996 1.622548 21 1 0 1.857984 -3.871223 1.045520 22 1 0 1.323246 -3.433002 2.670601 23 1 0 0.282603 -3.077264 1.275687 24 8 0 0.523864 1.476605 0.762664 25 6 0 1.728491 2.283720 0.899691 26 1 0 2.559014 1.584927 0.765799 27 1 0 1.766838 2.653660 1.929874 28 6 0 -0.656020 2.013941 1.442593 29 1 0 -1.517198 1.716053 0.842974 30 1 0 -0.588977 3.105053 1.414604 31 6 0 -0.757594 1.482120 2.861267 32 1 0 -1.638600 1.912619 3.348262 33 1 0 -0.873153 0.394664 2.854725 34 1 0 0.119091 1.745680 3.462014 35 6 0 1.788452 3.411428 -0.117781 36 1 0 2.719194 3.972072 0.020080 37 1 0 1.766045 3.014076 -1.135978 38 1 0 0.956766 4.111655 0.004195 39 6 0 -5.323755 -1.910652 -0.366144 40 1 0 -5.668179 -2.088450 0.663482 41 1 0 -6.231573 -1.735731 -0.961120 42 1 0 -4.906418 -2.866177 -0.713162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3641920 0.2123397 0.1894310 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 969.4970875089 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= 8708 LenP2D= 23386. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000809 -0.000091 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977332606 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8708 LenP2D= 23386. 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 -0.000397816 0.000172693 -0.000126679 2 12 0.000151671 0.000133379 -0.000181880 3 17 0.000087516 -0.000079436 -0.000084799 4 17 0.000028853 0.000003765 0.000029823 5 6 -0.000001888 -0.000100764 0.000121660 6 1 0.000008598 0.000058562 -0.000004756 7 1 -0.000042451 -0.000033384 -0.000010678 8 1 0.000059323 0.000080887 -0.000068987 9 8 0.000074421 0.000014159 0.000060292 10 6 -0.000041095 -0.000047029 0.000050582 11 1 0.000012701 0.000015807 -0.000016643 12 1 -0.000003447 0.000002232 0.000006255 13 6 0.000004703 0.000030459 -0.000048023 14 1 -0.000008062 -0.000021979 0.000007573 15 1 0.000020700 0.000000167 0.000022325 16 1 0.000015345 -0.000002883 0.000010093 17 6 -0.000023985 0.000105488 0.000062513 18 1 -0.000009514 -0.000003760 -0.000018593 19 1 0.000003851 -0.000023837 0.000011651 20 6 0.000006962 0.000012819 -0.000082966 21 1 0.000018104 -0.000009177 0.000031017 22 1 -0.000002618 -0.000026545 0.000014968 23 1 0.000010320 -0.000018036 0.000026538 24 8 0.000211596 -0.000038951 0.000050242 25 6 -0.000083328 -0.000156275 -0.000019370 26 1 -0.000016490 0.000026909 0.000002514 27 1 0.000008950 -0.000001982 -0.000012730 28 6 0.000057618 0.000042273 -0.000054751 29 1 -0.000122394 -0.000107504 0.000114652 30 1 -0.000030541 0.000011653 -0.000008369 31 6 -0.000036874 -0.000010071 0.000031791 32 1 0.000016061 -0.000002862 -0.000003660 33 1 0.000007127 0.000006327 -0.000015530 34 1 0.000005473 0.000006030 -0.000011508 35 6 0.000030493 0.000051462 -0.000004642 36 1 -0.000003525 -0.000025522 0.000020090 37 1 -0.000006522 -0.000006125 0.000008900 38 1 -0.000014434 0.000016919 -0.000025145 39 6 0.000001554 -0.000117866 0.000163147 40 1 -0.000061513 0.000035262 -0.000016154 41 1 0.000024698 0.000004518 -0.000041738 42 1 0.000039861 0.000002216 0.000010972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397816 RMS 0.000068204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354973 RMS 0.000064361 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 18 19 20 21 22 23 24 25 DE= -8.54D-06 DEPred=-6.28D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 1.7089D+00 2.2245D-01 Trust test= 1.36D+00 RLast= 7.41D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= -1 1 0 -1 0 Eigenvalues --- 0.00090 0.00231 0.00465 0.00486 0.00504 Eigenvalues --- 0.00552 0.00631 0.00727 0.00772 0.00854 Eigenvalues --- 0.00955 0.01059 0.01151 0.01259 0.01413 Eigenvalues --- 0.01899 0.02384 0.03126 0.03973 0.03979 Eigenvalues --- 0.04420 0.04603 0.04706 0.04837 0.05347 Eigenvalues --- 0.05389 0.05438 0.05509 0.05532 0.05539 Eigenvalues --- 0.05598 0.05698 0.05834 0.05856 0.05871 Eigenvalues --- 0.05883 0.06734 0.07483 0.08040 0.08226 Eigenvalues --- 0.09167 0.09489 0.09572 0.09675 0.09747 Eigenvalues --- 0.11064 0.11137 0.11228 0.11502 0.12333 Eigenvalues --- 0.12830 0.12958 0.13082 0.13170 0.13464 Eigenvalues --- 0.13786 0.14015 0.14414 0.15275 0.15776 Eigenvalues --- 0.15804 0.15968 0.15990 0.15997 0.16001 Eigenvalues --- 0.16005 0.16017 0.16023 0.16040 0.16066 Eigenvalues --- 0.16149 0.16266 0.16400 0.16570 0.18089 Eigenvalues --- 0.20753 0.21507 0.22274 0.22339 0.23081 Eigenvalues --- 0.24299 0.24923 0.26385 0.28007 0.29053 Eigenvalues --- 0.30400 0.30481 0.30759 0.31068 0.31467 Eigenvalues --- 0.32791 0.33672 0.33676 0.33729 0.33778 Eigenvalues --- 0.34185 0.34198 0.34230 0.34252 0.34260 Eigenvalues --- 0.34270 0.34271 0.34299 0.34314 0.34326 Eigenvalues --- 0.34359 0.34387 0.34389 0.34413 0.34439 Eigenvalues --- 0.34453 0.34495 0.34575 0.34638 0.35990 Eigenvalues --- 0.36559 0.36893 0.38467 0.39818 1.92695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.35250932D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63699 -0.62681 -0.35714 0.45394 -0.10698 Iteration 1 RMS(Cart)= 0.00854145 RMS(Int)= 0.00008992 Iteration 2 RMS(Cart)= 0.00009514 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47194 0.00014 -0.00127 0.00132 0.00005 4.47198 R2 4.36513 0.00003 -0.00066 0.00013 -0.00053 4.36460 R3 3.87158 -0.00010 0.00061 -0.00012 0.00049 3.87207 R4 3.84625 -0.00020 -0.00014 -0.00045 -0.00059 3.84566 R5 4.03059 0.00000 0.00031 -0.00010 0.00021 4.03081 R6 3.99570 0.00001 -0.00001 0.00001 0.00000 3.99569 R7 2.07932 0.00002 0.00012 0.00007 0.00019 2.07950 R8 2.08164 0.00002 0.00016 -0.00005 0.00010 2.08174 R9 2.08075 0.00003 -0.00007 0.00005 -0.00004 2.08071 R10 4.49853 0.00003 -0.00433 -0.00320 -0.00753 4.49100 R11 4.63300 0.00006 -0.00077 -0.00012 -0.00088 4.63212 R12 2.76151 0.00002 0.00027 -0.00002 0.00025 2.76176 R13 2.75000 -0.00002 -0.00048 0.00012 -0.00036 2.74964 R14 2.06699 -0.00001 -0.00002 0.00000 -0.00002 2.06698 R15 2.06175 0.00000 -0.00003 0.00002 -0.00001 2.06174 R16 2.87046 -0.00002 -0.00001 -0.00007 -0.00007 2.87038 R17 2.06882 -0.00001 0.00001 0.00000 0.00001 2.06883 R18 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 R19 2.06599 0.00001 0.00001 0.00003 0.00004 2.06602 R20 2.06996 0.00001 0.00008 0.00001 0.00009 2.07005 R21 2.06611 -0.00002 0.00005 -0.00003 0.00002 2.06613 R22 2.87318 0.00004 0.00009 0.00013 0.00023 2.87341 R23 2.06710 0.00001 0.00004 0.00001 0.00005 2.06715 R24 2.06972 -0.00001 -0.00002 0.00000 -0.00002 2.06970 R25 2.06454 0.00001 0.00004 -0.00002 0.00002 2.06456 R26 2.75235 0.00000 -0.00080 0.00012 -0.00067 2.75168 R27 2.76647 0.00003 0.00009 -0.00009 0.00001 2.76648 R28 2.06664 -0.00001 0.00010 -0.00003 0.00008 2.06672 R29 2.06975 0.00000 -0.00003 0.00000 -0.00003 2.06972 R30 2.87249 0.00003 0.00026 -0.00005 0.00021 2.87270 R31 2.06137 0.00010 0.00000 0.00002 0.00002 2.06139 R32 2.06647 0.00001 0.00005 0.00005 0.00010 2.06657 R33 2.86951 -0.00002 -0.00006 0.00000 -0.00005 2.86946 R34 2.06894 0.00001 0.00000 0.00005 0.00005 2.06899 R35 2.06660 0.00000 0.00001 -0.00001 0.00000 2.06660 R36 2.06917 0.00000 0.00003 -0.00002 0.00000 2.06918 R37 2.06975 -0.00001 -0.00006 0.00000 -0.00006 2.06969 R38 2.06587 0.00001 0.00006 0.00004 0.00010 2.06597 R39 2.06742 0.00000 0.00005 0.00002 0.00007 2.06748 R40 2.07902 0.00002 -0.00001 -0.00001 -0.00002 2.07900 R41 2.07761 0.00001 0.00008 0.00002 0.00010 2.07771 R42 2.07665 -0.00001 -0.00005 0.00000 -0.00005 2.07661 A1 2.25250 -0.00002 -0.00041 0.00023 -0.00019 2.25231 A2 1.83276 0.00002 0.00093 0.00014 0.00108 1.83383 A3 1.80051 0.00003 -0.00182 -0.00041 -0.00222 1.79829 A4 1.80356 0.00000 0.00058 0.00016 0.00074 1.80430 A5 1.96292 0.00003 0.00168 0.00035 0.00204 1.96496 A6 1.74471 -0.00008 -0.00114 -0.00073 -0.00186 1.74284 A7 2.55806 0.00014 0.00019 -0.00013 0.00006 2.55812 A8 1.91347 -0.00009 -0.00033 -0.00039 -0.00071 1.91276 A9 1.99935 0.00001 0.00051 0.00034 0.00085 2.00020 A10 2.01466 0.00015 0.00004 0.00013 0.00017 2.01484 A11 1.83106 0.00000 -0.00067 -0.00007 -0.00074 1.83032 A12 1.83493 0.00001 -0.00026 0.00014 -0.00012 1.83481 A13 1.85469 -0.00010 0.00057 -0.00017 0.00040 1.85508 A14 1.62289 0.00011 0.00035 0.00040 0.00077 1.62366 A15 1.55788 0.00008 -0.00130 -0.00111 -0.00240 1.55549 A16 2.13142 0.00002 -0.00080 -0.00003 -0.00083 2.13059 A17 2.13301 -0.00006 0.00031 0.00002 0.00033 2.13334 A18 2.01003 0.00004 0.00031 -0.00007 0.00024 2.01027 A19 1.88433 -0.00001 -0.00004 -0.00007 -0.00011 1.88422 A20 1.83919 0.00001 -0.00005 0.00005 -0.00001 1.83918 A21 1.94668 -0.00002 -0.00001 -0.00014 -0.00016 1.94653 A22 1.90004 0.00000 0.00010 0.00006 0.00016 1.90020 A23 1.95845 0.00002 -0.00006 0.00009 0.00004 1.95849 A24 1.93048 0.00000 0.00006 0.00002 0.00008 1.93056 A25 1.95831 0.00001 -0.00002 0.00012 0.00010 1.95841 A26 1.90822 -0.00002 -0.00001 -0.00015 -0.00017 1.90805 A27 1.92604 -0.00002 0.00010 0.00002 0.00012 1.92616 A28 1.87996 0.00001 -0.00001 0.00005 0.00004 1.88000 A29 1.90690 0.00002 -0.00007 0.00005 -0.00002 1.90687 A30 1.88234 0.00000 0.00001 -0.00009 -0.00008 1.88226 A31 1.88425 0.00003 0.00046 -0.00020 0.00026 1.88451 A32 1.83369 0.00001 0.00000 -0.00012 -0.00012 1.83357 A33 1.96710 -0.00004 -0.00003 0.00022 0.00018 1.96728 A34 1.88085 0.00000 -0.00008 0.00009 0.00001 1.88086 A35 1.95412 0.00000 -0.00012 -0.00012 -0.00024 1.95387 A36 1.93776 0.00000 -0.00020 0.00013 -0.00008 1.93768 A37 1.95315 -0.00002 -0.00016 -0.00003 -0.00019 1.95297 A38 1.90359 0.00003 0.00014 0.00004 0.00018 1.90377 A39 1.93229 0.00000 0.00016 0.00004 0.00020 1.93249 A40 1.87721 0.00000 0.00005 -0.00002 0.00003 1.87724 A41 1.90105 -0.00001 -0.00029 -0.00004 -0.00033 1.90072 A42 1.89491 0.00000 0.00011 0.00000 0.00011 1.89502 A43 2.10528 -0.00029 -0.00012 -0.00073 -0.00086 2.10442 A44 2.15637 0.00035 0.00061 0.00048 0.00108 2.15745 A45 2.00369 -0.00006 0.00024 0.00031 0.00054 2.00423 A46 1.83641 0.00002 0.00038 0.00003 0.00041 1.83682 A47 1.88034 0.00001 0.00057 -0.00003 0.00054 1.88087 A48 1.96143 -0.00002 -0.00056 -0.00019 -0.00074 1.96068 A49 1.88009 0.00000 -0.00022 -0.00002 -0.00024 1.87986 A50 1.94136 0.00000 -0.00022 0.00029 0.00007 1.94142 A51 1.95803 0.00000 0.00010 -0.00008 0.00002 1.95805 A52 1.85537 0.00024 -0.00035 0.00022 -0.00014 1.85523 A53 1.88066 -0.00004 -0.00016 -0.00020 -0.00036 1.88031 A54 1.93829 -0.00011 0.00021 0.00016 0.00037 1.93867 A55 1.88264 -0.00010 0.00035 0.00006 0.00041 1.88305 A56 1.94455 -0.00002 -0.00023 -0.00010 -0.00033 1.94422 A57 1.95786 0.00004 0.00015 -0.00012 0.00003 1.95789 A58 0.74601 -0.00003 0.00059 0.00021 0.00079 0.74681 A59 2.50351 -0.00009 -0.00034 -0.00132 -0.00170 2.50181 A60 2.53538 0.00001 0.00094 0.00172 0.00261 2.53798 A61 1.90889 -0.00002 -0.00024 -0.00007 -0.00031 1.90858 A62 1.92809 0.00002 0.00002 0.00008 0.00011 1.92820 A63 1.95490 0.00001 0.00041 0.00002 0.00042 1.95532 A64 1.88455 -0.00001 -0.00008 0.00000 -0.00008 1.88447 A65 1.88135 0.00000 -0.00017 -0.00003 -0.00020 1.88115 A66 1.90418 -0.00001 0.00004 0.00001 0.00004 1.90422 A67 1.90607 0.00002 0.00064 -0.00009 0.00055 1.90662 A68 1.93154 0.00000 -0.00036 0.00018 -0.00018 1.93136 A69 1.95005 -0.00002 -0.00021 -0.00012 -0.00033 1.94972 A70 1.89727 -0.00002 0.00019 -0.00013 0.00006 1.89733 A71 1.88005 0.00000 0.00021 0.00004 0.00026 1.88031 A72 1.89747 0.00002 -0.00045 0.00011 -0.00034 1.89713 A73 1.96283 -0.00012 0.00061 -0.00007 0.00055 1.96338 A74 1.96757 0.00006 -0.00127 -0.00009 -0.00136 1.96621 A75 1.97166 0.00005 0.00064 0.00013 0.00077 1.97242 A76 1.84801 0.00001 -0.00012 0.00010 -0.00002 1.84799 A77 1.84825 0.00001 0.00011 -0.00005 0.00005 1.84830 A78 1.85567 -0.00002 0.00003 -0.00002 0.00002 1.85569 D1 2.15314 -0.00002 0.00092 0.00041 0.00133 2.15447 D2 -0.84000 -0.00003 0.00245 0.00103 0.00349 -0.83651 D3 -0.24188 -0.00001 0.00045 -0.00007 0.00039 -0.24149 D4 3.04817 -0.00002 0.00198 0.00056 0.00254 3.05071 D5 -2.26872 -0.00001 -0.00114 -0.00024 -0.00138 -2.27010 D6 1.02132 -0.00003 0.00039 0.00039 0.00078 1.02210 D7 2.94099 -0.00010 -0.00530 -0.00179 -0.00709 2.93390 D8 -0.41316 -0.00006 -0.00107 -0.00143 -0.00249 -0.41566 D9 -0.84913 -0.00007 -0.00613 -0.00155 -0.00768 -0.85681 D10 2.07990 -0.00004 -0.00189 -0.00119 -0.00308 2.07683 D11 1.05383 -0.00010 -0.00548 -0.00161 -0.00710 1.04673 D12 -2.30032 -0.00006 -0.00125 -0.00125 -0.00250 -2.30282 D13 -0.52843 0.00004 0.00182 0.00157 0.00340 -0.52503 D14 1.52417 -0.00001 0.00107 0.00142 0.00249 1.52666 D15 -2.59597 -0.00001 0.00237 0.00159 0.00396 -2.59201 D16 -1.55112 -0.00006 -0.01375 -0.01294 -0.02669 -1.57781 D17 0.53672 -0.00009 -0.01437 -0.01292 -0.02729 0.50943 D18 2.64098 -0.00003 -0.01479 -0.01292 -0.02771 2.61327 D19 1.34278 0.00020 0.00052 -0.00066 -0.00013 1.34264 D20 -2.84144 0.00010 -0.00004 -0.00100 -0.00104 -2.84248 D21 -0.90330 0.00007 -0.00038 -0.00094 -0.00132 -0.90462 D22 -1.37129 -0.00013 -0.00179 -0.00035 -0.00213 -1.37342 D23 2.80122 -0.00012 -0.00122 -0.00004 -0.00125 2.79997 D24 0.86579 -0.00008 -0.00060 0.00006 -0.00053 0.86526 D25 0.52232 0.00000 -0.00023 0.00035 0.00014 0.52246 D26 2.70405 0.00002 0.00195 0.00400 0.00595 2.71000 D27 -0.52183 0.00001 0.00016 -0.00032 -0.00017 -0.52201 D28 -2.63529 0.00020 0.00056 0.00251 0.00308 -2.63220 D29 -2.35894 0.00000 0.00132 0.00081 0.00213 -2.35681 D30 -0.33067 0.00000 0.00139 0.00086 0.00226 -0.32841 D31 1.76487 -0.00001 0.00143 0.00084 0.00226 1.76713 D32 0.64394 0.00000 -0.00010 0.00023 0.00013 0.64407 D33 2.67221 0.00000 -0.00002 0.00028 0.00026 2.67247 D34 -1.51543 -0.00001 0.00001 0.00026 0.00026 -1.51517 D35 -2.52743 0.00000 -0.00151 0.00009 -0.00141 -2.52885 D36 -0.52387 0.00001 -0.00139 0.00005 -0.00134 -0.52521 D37 1.58836 0.00000 -0.00166 0.00025 -0.00141 1.58696 D38 0.75301 -0.00001 0.00001 0.00068 0.00069 0.75370 D39 2.75657 0.00000 0.00013 0.00063 0.00076 2.75733 D40 -1.41438 -0.00001 -0.00014 0.00083 0.00069 -1.41368 D41 1.02935 0.00001 0.00079 0.00028 0.00108 1.03042 D42 3.11390 0.00001 0.00076 0.00032 0.00108 3.11499 D43 -1.10166 0.00000 0.00082 0.00013 0.00095 -1.10071 D44 -1.08747 0.00002 0.00089 0.00041 0.00131 -1.08616 D45 0.99709 0.00002 0.00086 0.00045 0.00131 0.99840 D46 3.06471 0.00000 0.00092 0.00026 0.00118 3.06590 D47 3.07025 0.00000 0.00076 0.00026 0.00102 3.07127 D48 -1.12838 0.00001 0.00073 0.00030 0.00103 -1.12735 D49 0.93924 -0.00001 0.00079 0.00011 0.00090 0.94014 D50 1.09593 -0.00001 -0.00152 -0.00016 -0.00168 1.09425 D51 -3.11238 0.00000 -0.00147 -0.00017 -0.00164 -3.11402 D52 -1.02843 0.00002 -0.00115 -0.00012 -0.00127 -1.02970 D53 -1.03247 -0.00002 -0.00200 0.00003 -0.00197 -1.03443 D54 1.04240 -0.00001 -0.00195 0.00002 -0.00193 1.04048 D55 3.12636 0.00001 -0.00163 0.00007 -0.00156 3.12480 D56 -3.13549 -0.00002 -0.00168 -0.00008 -0.00176 -3.13725 D57 -1.06062 -0.00001 -0.00163 -0.00009 -0.00173 -1.06234 D58 1.02333 0.00001 -0.00131 -0.00005 -0.00136 1.02198 D59 -0.63264 0.00006 0.00177 0.00010 0.00187 -0.63077 D60 -2.63489 0.00005 0.00159 0.00012 0.00170 -2.63319 D61 1.48255 0.00006 0.00143 0.00037 0.00179 1.48434 D62 2.70387 -0.00003 -0.00217 -0.00027 -0.00243 2.70144 D63 0.70161 -0.00004 -0.00235 -0.00025 -0.00260 0.69902 D64 -1.46413 -0.00003 -0.00251 0.00000 -0.00250 -1.46664 D65 -0.35852 -0.00012 0.00017 0.00156 0.00173 -0.35679 D66 -2.37305 -0.00010 0.00002 0.00149 0.00150 -2.37155 D67 1.75940 -0.00006 -0.00020 0.00167 0.00146 1.76086 D68 2.58172 -0.00011 0.00414 0.00179 0.00593 2.58766 D69 0.56720 -0.00009 0.00398 0.00171 0.00570 0.57289 D70 -1.58354 -0.00005 0.00376 0.00190 0.00566 -1.57788 D71 -3.12469 0.00001 0.00130 0.00072 0.00202 -3.12267 D72 -1.03673 0.00000 0.00171 0.00062 0.00233 -1.03439 D73 1.08040 0.00001 0.00075 0.00080 0.00155 1.08195 D74 -1.07078 0.00002 0.00126 0.00083 0.00210 -1.06868 D75 1.01718 0.00001 0.00168 0.00073 0.00241 1.01959 D76 3.13431 0.00002 0.00071 0.00091 0.00163 3.13594 D77 1.03649 0.00002 0.00090 0.00096 0.00185 1.03834 D78 3.12445 0.00001 0.00131 0.00086 0.00217 3.12662 D79 -1.04160 0.00001 0.00035 0.00104 0.00138 -1.04022 D80 -2.60552 0.00004 -0.00339 -0.00401 -0.00742 -2.61293 D81 -1.25542 -0.00011 -0.00174 -0.00331 -0.00504 -1.26045 D82 -0.59233 0.00007 -0.00358 -0.00411 -0.00770 -0.60003 D83 0.75777 -0.00009 -0.00193 -0.00341 -0.00532 0.75245 D84 1.56375 0.00004 -0.00329 -0.00429 -0.00760 1.55615 D85 2.91385 -0.00012 -0.00164 -0.00359 -0.00522 2.90863 D86 3.12625 -0.00010 0.00132 0.00011 0.00144 3.12769 D87 -1.08495 -0.00011 0.00109 0.00011 0.00121 -1.08375 D88 1.04166 -0.00009 0.00144 0.00019 0.00163 1.04329 D89 -1.09217 0.00011 0.00087 0.00043 0.00130 -1.09087 D90 0.97981 0.00010 0.00064 0.00043 0.00107 0.98088 D91 3.10642 0.00012 0.00099 0.00050 0.00149 3.10791 D92 1.02052 0.00000 0.00127 0.00034 0.00161 1.02214 D93 3.09250 -0.00001 0.00104 0.00034 0.00138 3.09388 D94 -1.06407 0.00000 0.00138 0.00042 0.00180 -1.06227 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.044336 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-2.992595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.462454 -0.293926 0.898628 2 12 0 3.802386 -0.457146 -0.198403 3 17 0 1.288899 -1.156704 -0.438744 4 17 0 -0.727246 -0.393704 3.190875 5 6 0 3.708879 1.451448 0.749362 6 1 0 4.655130 1.649100 1.275175 7 1 0 3.586434 2.300942 0.058772 8 1 0 2.925956 1.561150 1.515741 9 8 0 -2.165059 -1.183343 0.185516 10 6 0 -3.053537 -1.960939 1.046808 11 1 0 -3.317353 -2.880561 0.516632 12 1 0 -2.455744 -2.217604 1.922653 13 6 0 -4.278892 -1.159880 1.451767 14 1 0 -4.860803 -0.827697 0.585991 15 1 0 -4.930814 -1.783662 2.071886 16 1 0 -3.985426 -0.289317 2.044461 17 6 0 -2.474395 -1.239954 -1.235143 18 1 0 -3.559969 -1.147277 -1.348681 19 1 0 -2.016626 -0.343217 -1.661434 20 6 0 -1.938274 -2.496249 -1.903233 21 1 0 -2.390426 -3.402629 -1.490161 22 1 0 -2.178831 -2.464228 -2.971248 23 1 0 -0.853240 -2.559947 -1.792619 24 8 0 -0.717596 1.586481 0.163551 25 6 0 -1.880244 2.377795 0.540870 26 1 0 -2.702648 1.661140 0.619305 27 1 0 -2.106931 3.055470 -0.289151 28 6 0 0.326124 2.327387 -0.546996 29 1 0 1.273653 1.863620 -0.269431 30 1 0 0.327991 3.351292 -0.162889 31 6 0 0.104442 2.278800 -2.048394 32 1 0 0.890850 2.852094 -2.550012 33 1 0 0.155860 1.247841 -2.409557 34 1 0 -0.859603 2.711411 -2.335456 35 6 0 -1.672224 3.122576 1.849659 36 1 0 -2.580655 3.683403 2.094122 37 1 0 -1.462851 2.422443 2.662803 38 1 0 -0.847183 3.837872 1.781557 39 6 0 5.031042 -1.915169 -1.112399 40 1 0 5.121581 -1.768139 -2.198923 41 1 0 6.058564 -1.908672 -0.721240 42 1 0 4.655653 -2.939097 -0.977414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.406697 0.000000 3 Cl 2.366472 2.620069 0.000000 4 Cl 2.309646 5.657631 4.221509 0.000000 5 C 4.524227 2.133011 3.751047 5.389321 0.000000 6 H 5.486967 2.708298 4.705483 6.067366 1.100426 7 H 4.881822 2.778457 4.181089 5.973192 1.101611 8 H 3.911964 2.789254 3.726486 4.469163 1.101063 9 O 2.049014 6.023716 3.510019 3.423889 6.462445 10 C 3.084575 7.128508 4.659443 3.530562 7.580444 11 H 3.871311 7.554792 5.010188 4.477129 8.257627 12 H 2.953367 6.838296 4.552369 2.814729 7.269191 13 C 3.952345 8.277919 5.879994 4.028114 8.433082 14 H 4.441635 8.706516 6.243169 4.905105 8.869083 15 H 4.854080 9.120452 6.736555 4.566629 9.319834 16 H 3.704630 8.106085 5.893825 3.455560 7.994365 17 C 3.081535 6.409805 3.847540 4.833042 7.029565 18 H 3.920868 7.483562 4.933518 5.403680 7.999457 19 H 2.995296 6.001194 3.617074 5.020951 6.466387 20 C 3.857292 6.326102 3.788635 5.642447 7.383150 21 H 4.368916 6.978211 4.437014 5.807916 8.110428 22 H 4.757321 6.891444 4.488691 6.660775 7.990030 23 H 3.539827 5.351462 2.896692 5.435410 6.585277 24 O 2.035034 4.973697 3.451644 3.617446 4.467112 25 C 3.045687 6.393411 4.847246 4.004140 5.669204 26 H 2.986432 6.889938 4.999216 3.838954 6.416273 27 H 3.915811 6.875081 5.412620 5.090276 6.121685 28 C 3.095636 4.467610 3.616289 4.741898 3.727042 29 H 3.005567 3.433000 3.025104 4.590514 2.671731 30 H 3.878045 5.155278 4.617518 5.136755 3.983969 31 C 3.952876 4.958091 3.974494 5.940027 4.637231 32 H 4.860246 4.995817 4.548226 6.790524 4.559492 33 H 3.701817 4.592748 3.309036 5.902490 4.758588 34 H 4.432728 6.028341 4.814135 6.340315 5.654612 35 C 3.747064 6.854220 5.684829 3.880215 5.741044 36 H 4.662095 7.946259 6.694438 4.610943 6.807954 37 H 3.389951 6.648402 5.477410 2.958151 5.599186 38 H 4.242562 6.632187 5.868421 4.461703 5.245773 39 C 6.070516 2.114430 3.877204 7.347850 4.067970 40 H 6.553593 2.731494 4.261635 8.071417 4.588448 41 H 6.910503 2.733245 4.836834 7.977907 4.355927 42 H 6.059000 2.737700 3.847352 7.268374 4.811967 6 7 8 9 10 6 H 0.000000 7 H 1.745465 0.000000 8 H 1.748042 1.762465 0.000000 9 O 7.464923 6.725769 5.934659 0.000000 10 C 8.515168 7.951670 6.955526 1.461463 0.000000 11 H 9.200744 8.644066 7.726961 2.077972 1.093797 12 H 8.120047 7.771694 6.588419 2.042509 1.091026 13 C 9.366872 8.705232 7.701813 2.464190 1.518941 14 H 9.857103 9.023422 8.197844 2.748436 2.182384 15 H 10.213175 9.658164 8.557214 3.401202 2.146248 16 H 8.888671 8.245329 7.174327 2.751126 2.158251 17 C 8.091876 7.137633 6.676627 1.455048 2.462220 18 H 9.065992 8.058674 7.589976 2.073845 2.580095 19 H 7.556806 6.430004 6.176583 2.034470 3.320661 20 C 8.411847 7.575282 7.198098 2.477503 3.198923 21 H 9.099830 8.405520 7.870100 2.789966 2.992391 22 H 9.036294 8.070077 7.899089 3.406760 4.142848 23 H 7.580869 6.838610 6.497000 2.743888 3.641767 24 O 5.486877 4.364185 3.886455 3.125309 4.338312 25 C 6.616745 5.488432 4.971604 3.590139 4.522964 26 H 7.386962 6.346345 5.700419 2.927159 3.664060 27 H 7.081699 5.753674 5.551628 4.265703 5.276856 28 C 4.745596 3.316214 3.406043 4.366668 5.687887 29 H 3.723736 2.376536 2.451210 4.616893 5.923201 30 H 4.867199 3.430717 3.573770 5.186482 6.412323 31 C 5.670220 4.070001 4.602067 4.703979 6.126051 32 H 5.499915 3.791530 4.726367 5.753820 7.187530 33 H 5.829382 4.355514 4.814516 4.246378 5.704644 34 H 6.676634 5.066365 5.521348 4.819608 6.171217 35 C 6.522007 5.615678 4.867527 4.642542 5.328670 36 H 7.560797 6.639792 5.929693 5.244112 5.760128 37 H 6.320860 5.682519 4.617273 4.430772 4.935155 38 H 5.943281 4.998710 4.414827 5.431090 6.247724 39 C 4.306487 4.608050 4.839763 7.348743 8.368076 40 H 4.895350 4.900131 5.450107 7.689126 8.797983 41 H 4.314283 4.943753 5.182372 8.305197 9.282194 42 H 5.111331 5.447469 5.427697 7.138430 8.030310 11 12 13 14 15 11 H 0.000000 12 H 1.777295 0.000000 13 C 2.181692 2.159718 0.000000 14 H 2.569300 3.082663 1.094776 0.000000 15 H 2.495047 2.517250 1.094831 1.768234 0.000000 16 H 3.081417 2.464357 1.093292 1.784172 1.768497 17 C 2.543794 3.305727 3.237608 3.030087 4.155244 18 H 2.557837 3.614767 2.891283 2.353138 3.739583 19 H 3.588033 4.068395 3.934057 3.657183 4.950258 20 C 2.811636 3.870765 4.303533 4.185866 5.026394 21 H 2.271336 3.613288 4.153453 4.128371 4.665062 22 H 3.692543 4.907930 5.067015 4.746068 5.785307 23 H 3.392239 4.060599 4.921516 4.971824 5.671298 24 O 5.180527 4.537253 4.678122 4.813821 5.722833 25 C 5.451255 4.833035 4.370170 4.377322 5.382167 26 H 4.584262 4.099309 3.337018 3.294397 4.352170 27 H 6.111537 5.728793 5.051474 4.840318 6.079969 28 C 6.444296 5.873236 6.112467 6.175955 7.169007 29 H 6.648495 5.947271 6.552467 6.753257 7.568345 30 H 7.251639 6.565918 6.646890 6.704353 7.682252 31 C 6.701272 6.522379 6.579457 6.422146 7.670340 32 H 7.744457 7.543624 7.670488 7.513780 8.760362 33 H 6.137548 6.131708 6.354051 6.200651 7.426143 34 H 6.741298 6.706293 6.404802 6.088493 7.497007 35 C 6.365616 5.397848 5.029161 5.231496 5.893978 36 H 6.790937 5.904819 5.172428 5.274803 5.950844 37 H 6.013907 4.802468 4.714841 5.140295 5.483363 38 H 7.269052 6.267070 6.071483 6.269454 6.954278 39 C 8.560456 8.084243 9.686087 10.095332 10.459232 40 H 8.934614 8.637434 10.102792 10.406160 10.922028 41 H 9.507087 8.920710 10.589884 11.050337 11.339472 42 H 8.111992 7.713813 9.428288 9.872445 10.125888 16 17 18 19 20 16 H 0.000000 17 C 3.733996 0.000000 18 H 3.525695 1.095423 0.000000 19 H 4.196753 1.093350 1.768117 0.000000 20 C 4.964440 1.520542 2.181088 2.167984 0.000000 21 H 4.972956 2.179277 2.544495 3.086918 1.093889 22 H 5.757722 2.144823 2.504920 2.498122 1.095240 23 H 5.448810 2.163632 3.085304 2.506904 1.092517 24 O 4.211312 3.609906 4.223667 2.956650 4.736067 25 C 3.715651 4.073738 4.337974 3.503234 5.452826 26 H 2.735118 3.450714 3.534852 3.112852 4.922535 27 H 4.490222 4.413683 4.571325 3.666386 5.784055 28 C 5.670295 4.587196 5.274250 3.723247 5.498576 29 H 6.135727 4.961112 5.796050 4.199254 5.656346 30 H 6.060692 5.484763 6.062958 4.625176 6.508340 31 C 6.330379 4.437725 5.065128 3.394648 5.195658 32 H 7.399710 5.458810 6.103111 4.410555 6.084985 33 H 6.273068 3.806128 4.546366 2.794789 4.319719 34 H 6.161072 4.408121 4.811983 3.335230 5.335736 35 C 4.126726 5.402884 5.659029 4.945514 6.762114 36 H 4.214066 5.944303 6.012273 5.534979 7.387800 37 H 3.754913 5.443377 5.764791 5.162806 6.728168 38 H 5.191471 6.126387 6.481459 5.541054 7.408728 39 C 9.690503 7.536748 8.628497 7.241691 7.038071 40 H 10.155333 7.675071 8.745153 7.298856 7.103460 41 H 10.542919 8.574537 9.669002 8.279088 8.105047 42 H 9.530021 7.334241 8.416941 7.192064 6.673315 21 22 23 24 25 21 H 0.000000 22 H 1.766065 0.000000 23 H 1.778914 1.776379 0.000000 24 O 5.515826 5.326388 4.586704 0.000000 25 C 6.148063 5.989100 5.557085 1.456124 0.000000 26 H 5.494460 5.494099 5.201467 2.038067 1.093661 27 H 6.574940 6.137254 5.946853 2.071984 1.095246 28 C 6.411106 5.925485 5.179624 1.463957 2.460498 29 H 6.530623 6.160336 5.139233 2.056539 3.296670 30 H 7.400465 6.927576 6.244523 2.077107 2.513816 31 C 6.230139 5.344279 4.939235 2.459217 3.263903 32 H 7.142242 6.153346 5.736347 3.398867 4.178213 33 H 5.381053 4.421056 3.987247 2.738337 3.758662 34 H 6.359201 5.378833 5.299238 2.744206 3.070221 35 C 7.365359 7.396633 6.799117 2.472623 1.520165 36 H 7.943244 7.975764 7.554477 3.405169 2.146574 37 H 7.213804 7.492310 6.711677 2.738704 2.163056 38 H 8.093861 8.004930 7.328496 2.775518 2.176774 39 C 7.578485 7.465859 5.958457 6.851018 8.302332 40 H 7.720373 7.374080 6.040739 7.136578 8.586081 41 H 8.614441 8.557211 7.024603 7.675630 9.109961 42 H 7.079901 7.135198 5.581775 7.117195 8.561103 26 27 28 29 30 26 H 0.000000 27 H 1.767577 0.000000 28 C 3.313246 2.552713 0.000000 29 H 4.079439 3.584584 1.090841 0.000000 30 H 3.557135 2.456073 1.093583 1.766012 0.000000 31 C 3.921463 2.930584 1.518453 2.168903 2.180674 32 H 4.937223 3.760258 2.146231 2.514890 2.502871 33 H 4.185200 3.589411 2.159524 2.491744 3.082475 34 H 3.637375 2.421067 2.179911 3.088364 2.557317 35 C 2.170562 2.183571 3.220198 3.841055 2.846668 36 H 2.505895 2.509722 4.154955 4.873775 3.696569 37 H 2.508498 3.087004 3.675905 4.049535 3.471947 38 H 3.087352 2.546949 3.013366 3.549953 2.323503 39 C 8.694754 8.737027 6.360442 5.395166 7.124316 40 H 8.995606 8.897518 6.519095 5.631977 7.302912 41 H 9.555075 9.565810 7.129897 6.109803 7.798618 42 H 8.823621 9.063172 6.831247 5.916524 7.678614 31 32 33 34 35 31 C 0.000000 32 H 1.094862 0.000000 33 H 1.093600 1.770188 0.000000 34 H 1.094961 1.769155 1.782890 0.000000 35 C 4.366156 5.098981 4.999745 4.283059 0.000000 36 H 5.132552 5.857508 5.805481 4.850562 1.095233 37 H 4.967134 5.735673 5.452408 5.042817 1.093265 38 H 4.243208 4.770220 5.027902 4.268356 1.094065 39 C 6.537343 6.475703 5.954380 7.589520 8.893056 40 H 6.447640 6.274465 5.813681 7.473927 9.298704 41 H 7.399178 7.260480 6.903325 8.474190 9.575389 42 H 7.006210 7.084117 6.311071 8.011902 9.207511 36 37 38 39 40 36 H 0.000000 37 H 1.778456 0.000000 38 H 1.768187 1.777381 0.000000 39 C 9.978162 8.673966 8.719288 0.000000 40 H 10.366966 9.195222 9.104818 1.100158 0.000000 41 H 10.669287 9.315685 9.326098 1.099477 1.755344 42 H 10.278910 8.912541 9.155350 1.098893 1.755083 41 42 41 H 0.000000 42 H 1.759421 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 0.452327 -0.061947 -0.571745 2 12 0 -3.946437 -0.313390 -0.490366 3 17 0 -1.535252 -1.196867 0.029649 4 17 0 1.203545 0.544539 -2.669913 5 6 0 -3.673308 1.787054 -0.741901 6 1 0 -4.486970 2.193402 -1.361396 7 1 0 -3.711317 2.369615 0.192297 8 1 0 -2.745555 2.085389 -1.254355 9 8 0 1.972304 -1.226388 0.157779 10 6 0 3.033454 -1.745779 -0.702492 11 1 0 3.187757 -2.798643 -0.449391 12 1 0 2.640272 -1.680914 -1.718138 13 6 0 4.308075 -0.930418 -0.569413 14 1 0 4.687058 -0.919618 0.457616 15 1 0 5.084751 -1.365689 -1.206569 16 1 0 4.138767 0.097178 -0.902080 17 6 0 1.970457 -1.741904 1.518443 18 1 0 3.005331 -1.752173 1.877442 19 1 0 1.421903 -0.998461 2.103075 20 6 0 1.317685 -3.110916 1.626811 21 1 0 1.858026 -3.867309 1.050187 22 1 0 1.323279 -3.428217 2.675066 23 1 0 0.282385 -3.074115 1.279833 24 8 0 0.522819 1.476517 0.758489 25 6 0 1.730378 2.277620 0.901083 26 1 0 2.558459 1.575165 0.770957 27 1 0 1.766212 2.647679 1.931295 28 6 0 -0.657220 2.017193 1.435503 29 1 0 -1.517937 1.718905 0.835400 30 1 0 -0.588172 3.108163 1.404867 31 6 0 -0.762078 1.489111 2.855304 32 1 0 -1.644129 1.921307 3.338953 33 1 0 -0.878171 0.401698 2.851449 34 1 0 0.113083 1.753938 3.457716 35 6 0 1.799474 3.404820 -0.116536 36 1 0 2.732844 3.960537 0.023226 37 1 0 1.777183 3.007193 -1.134683 38 1 0 0.971048 4.109368 0.003051 39 6 0 -5.326056 -1.910550 -0.361723 40 1 0 -5.649096 -2.105478 0.671717 41 1 0 -6.245820 -1.722837 -0.934128 42 1 0 -4.918994 -2.860874 -0.734216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3646474 0.2121160 0.1893904 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 969.6141216910 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= 8713 LenP2D= 23399. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000748 0.000079 0.000188 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977337974 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8713 LenP2D= 23399. 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 -0.000357469 0.000174969 -0.000219328 2 12 0.000063629 0.000164402 -0.000201758 3 17 0.000119171 -0.000145721 -0.000082698 4 17 0.000012172 0.000019180 0.000049074 5 6 0.000156316 -0.000063927 0.000135766 6 1 -0.000029088 0.000033291 0.000003439 7 1 -0.000089737 -0.000079946 -0.000001206 8 1 0.000042381 0.000090661 -0.000090734 9 8 0.000116555 -0.000030673 0.000207609 10 6 -0.000031365 -0.000010432 -0.000032489 11 1 0.000005585 0.000005755 0.000001953 12 1 0.000002191 -0.000000613 0.000007449 13 6 -0.000009728 0.000022096 -0.000026103 14 1 -0.000000928 -0.000021773 0.000011001 15 1 0.000005555 0.000003944 0.000020964 16 1 0.000013610 -0.000013992 0.000007091 17 6 -0.000027309 0.000082787 -0.000073108 18 1 0.000012227 -0.000005554 0.000009852 19 1 0.000000856 -0.000038089 0.000003534 20 6 0.000002808 0.000000314 -0.000010839 21 1 0.000004859 -0.000001458 0.000007775 22 1 0.000000827 -0.000013205 0.000017773 23 1 0.000009674 0.000009129 0.000023912 24 8 0.000216123 -0.000154678 -0.000060740 25 6 -0.000144884 -0.000015976 0.000101731 26 1 0.000025227 0.000018877 0.000000915 27 1 0.000023574 0.000007310 -0.000014138 28 6 0.000012443 0.000084660 -0.000015969 29 1 -0.000163716 -0.000091834 0.000137421 30 1 0.000006942 -0.000002454 -0.000015711 31 6 -0.000016464 0.000002904 -0.000013359 32 1 0.000002979 -0.000004844 -0.000000593 33 1 0.000005697 0.000004275 0.000001450 34 1 0.000003361 -0.000004036 -0.000002278 35 6 0.000075805 0.000021180 -0.000027982 36 1 -0.000009454 -0.000011468 0.000012456 37 1 -0.000032529 0.000010478 0.000005318 38 1 -0.000040577 0.000020956 -0.000014844 39 6 0.000074350 -0.000060688 0.000184294 40 1 -0.000094572 0.000029499 -0.000006972 41 1 0.000007011 -0.000027229 -0.000049645 42 1 0.000025892 -0.000008075 0.000009719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357469 RMS 0.000075708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292663 RMS 0.000054770 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 18 19 20 21 22 23 24 25 26 DE= -5.37D-06 DEPred=-2.99D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 1.7089D+00 1.6754D-01 Trust test= 1.79D+00 RLast= 5.58D-02 DXMaxT set to 1.02D+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 1 0 -1 0 Eigenvalues --- 0.00046 0.00223 0.00431 0.00483 0.00501 Eigenvalues --- 0.00531 0.00553 0.00710 0.00774 0.00854 Eigenvalues --- 0.00963 0.01064 0.01134 0.01236 0.01469 Eigenvalues --- 0.01889 0.02380 0.03117 0.03942 0.03994 Eigenvalues --- 0.04411 0.04554 0.04734 0.04866 0.05347 Eigenvalues --- 0.05380 0.05431 0.05504 0.05526 0.05557 Eigenvalues --- 0.05599 0.05741 0.05833 0.05850 0.05863 Eigenvalues --- 0.05899 0.06625 0.07448 0.07968 0.08210 Eigenvalues --- 0.09181 0.09487 0.09568 0.09741 0.09799 Eigenvalues --- 0.10882 0.11140 0.11193 0.11495 0.12296 Eigenvalues --- 0.12833 0.12952 0.13043 0.13154 0.13502 Eigenvalues --- 0.13810 0.14061 0.14634 0.15155 0.15451 Eigenvalues --- 0.15899 0.15976 0.15992 0.16000 0.16003 Eigenvalues --- 0.16006 0.16018 0.16025 0.16050 0.16072 Eigenvalues --- 0.16088 0.16219 0.16400 0.16794 0.18693 Eigenvalues --- 0.20681 0.21806 0.22223 0.22691 0.23061 Eigenvalues --- 0.24476 0.24996 0.25772 0.28073 0.29254 Eigenvalues --- 0.30402 0.30486 0.30755 0.31034 0.31489 Eigenvalues --- 0.32836 0.33673 0.33700 0.33737 0.33770 Eigenvalues --- 0.34195 0.34199 0.34229 0.34250 0.34257 Eigenvalues --- 0.34270 0.34271 0.34299 0.34314 0.34326 Eigenvalues --- 0.34367 0.34384 0.34389 0.34422 0.34442 Eigenvalues --- 0.34451 0.34540 0.34583 0.34621 0.36514 Eigenvalues --- 0.36580 0.36892 0.39219 0.42661 1.88026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.34154715D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45427 -1.03749 -1.02729 0.68033 -0.06983 Iteration 1 RMS(Cart)= 0.02194969 RMS(Int)= 0.00058361 Iteration 2 RMS(Cart)= 0.00063860 RMS(Int)= 0.00000970 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47198 0.00019 0.00044 0.00033 0.00077 4.47275 R2 4.36460 0.00005 -0.00076 -0.00004 -0.00079 4.36381 R3 3.87207 -0.00012 0.00047 -0.00031 0.00016 3.87223 R4 3.84566 -0.00012 -0.00122 -0.00016 -0.00138 3.84428 R5 4.03081 -0.00004 0.00033 -0.00008 0.00025 4.03106 R6 3.99569 0.00000 -0.00001 -0.00009 -0.00009 3.99560 R7 2.07950 -0.00002 0.00034 -0.00004 0.00029 2.07980 R8 2.08174 -0.00002 0.00015 -0.00002 0.00014 2.08189 R9 2.08071 0.00001 0.00000 -0.00007 -0.00004 2.08067 R10 4.49100 0.00003 -0.01253 -0.00459 -0.01713 4.47387 R11 4.63212 0.00005 -0.00044 0.00140 0.00094 4.63306 R12 2.76176 0.00000 0.00037 0.00010 0.00047 2.76223 R13 2.74964 0.00005 -0.00056 0.00018 -0.00038 2.74926 R14 2.06698 0.00000 -0.00002 -0.00003 -0.00005 2.06693 R15 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R16 2.87038 -0.00001 -0.00014 0.00005 -0.00010 2.87029 R17 2.06883 -0.00001 0.00002 -0.00004 -0.00002 2.06881 R18 2.06893 0.00001 -0.00001 0.00001 0.00000 2.06893 R19 2.06602 -0.00001 0.00005 -0.00001 0.00004 2.06606 R20 2.07005 -0.00001 0.00013 -0.00004 0.00009 2.07014 R21 2.06613 -0.00003 0.00005 -0.00002 0.00003 2.06616 R22 2.87341 -0.00001 0.00028 -0.00001 0.00027 2.87367 R23 2.06715 0.00000 0.00010 -0.00005 0.00005 2.06721 R24 2.06970 -0.00001 -0.00004 -0.00002 -0.00006 2.06964 R25 2.06456 0.00001 0.00002 0.00002 0.00004 2.06459 R26 2.75168 0.00012 -0.00106 0.00008 -0.00098 2.75070 R27 2.76648 -0.00001 0.00005 -0.00007 -0.00002 2.76646 R28 2.06672 -0.00003 0.00011 -0.00007 0.00004 2.06676 R29 2.06972 0.00001 -0.00006 -0.00001 -0.00007 2.06965 R30 2.87270 0.00001 0.00040 -0.00003 0.00037 2.87307 R31 2.06139 0.00004 0.00005 -0.00001 0.00004 2.06143 R32 2.06657 -0.00001 0.00015 0.00000 0.00015 2.06672 R33 2.86946 0.00000 -0.00016 0.00010 -0.00006 2.86940 R34 2.06899 0.00000 0.00008 -0.00002 0.00006 2.06905 R35 2.06660 -0.00001 -0.00001 0.00001 0.00000 2.06660 R36 2.06918 -0.00001 0.00002 -0.00004 -0.00002 2.06916 R37 2.06969 0.00000 -0.00012 0.00005 -0.00007 2.06962 R38 2.06597 0.00000 0.00015 -0.00002 0.00014 2.06611 R39 2.06748 -0.00002 0.00012 -0.00006 0.00006 2.06754 R40 2.07900 0.00001 -0.00002 0.00002 0.00000 2.07899 R41 2.07771 -0.00001 0.00015 -0.00004 0.00011 2.07782 R42 2.07661 0.00000 -0.00007 0.00002 -0.00005 2.07656 A1 2.25231 -0.00003 -0.00080 -0.00063 -0.00143 2.25088 A2 1.83383 -0.00006 0.00157 0.00009 0.00166 1.83549 A3 1.79829 0.00013 -0.00329 -0.00018 -0.00347 1.79482 A4 1.80430 -0.00001 0.00147 0.00033 0.00181 1.80611 A5 1.96496 -0.00006 0.00318 0.00040 0.00358 1.96854 A6 1.74284 0.00004 -0.00258 0.00019 -0.00239 1.74045 A7 2.55812 0.00017 -0.00012 0.00006 -0.00006 2.55806 A8 1.91276 -0.00002 -0.00180 -0.00046 -0.00225 1.91050 A9 2.00020 -0.00001 0.00162 0.00025 0.00185 2.00205 A10 2.01484 0.00008 0.00079 0.00028 0.00106 2.01590 A11 1.83032 0.00003 -0.00120 0.00002 -0.00117 1.82914 A12 1.83481 0.00001 -0.00032 -0.00009 -0.00041 1.83440 A13 1.85508 -0.00009 0.00060 -0.00004 0.00057 1.85565 A14 1.62366 0.00010 0.00065 0.00091 0.00154 1.62520 A15 1.55549 0.00007 -0.00511 -0.00197 -0.00709 1.54840 A16 2.13059 0.00009 -0.00105 0.00006 -0.00099 2.12960 A17 2.13334 -0.00010 0.00026 -0.00033 -0.00008 2.13327 A18 2.01027 0.00001 0.00040 0.00009 0.00049 2.01076 A19 1.88422 -0.00001 -0.00035 0.00023 -0.00012 1.88410 A20 1.83918 -0.00001 0.00009 -0.00020 -0.00011 1.83907 A21 1.94653 0.00002 -0.00019 0.00015 -0.00004 1.94649 A22 1.90020 0.00000 0.00027 -0.00011 0.00017 1.90037 A23 1.95849 0.00000 0.00001 -0.00006 -0.00004 1.95845 A24 1.93056 -0.00001 0.00016 -0.00002 0.00013 1.93070 A25 1.95841 0.00000 0.00024 -0.00007 0.00017 1.95858 A26 1.90805 0.00000 -0.00026 0.00003 -0.00023 1.90782 A27 1.92616 -0.00002 0.00009 0.00014 0.00023 1.92639 A28 1.88000 0.00000 0.00008 -0.00002 0.00006 1.88006 A29 1.90687 0.00002 0.00002 -0.00004 -0.00002 1.90686 A30 1.88226 0.00000 -0.00019 -0.00005 -0.00024 1.88202 A31 1.88451 0.00002 0.00020 0.00025 0.00045 1.88496 A32 1.83357 0.00003 0.00020 -0.00039 -0.00019 1.83338 A33 1.96728 -0.00006 0.00003 0.00014 0.00017 1.96745 A34 1.88086 0.00000 0.00011 0.00001 0.00013 1.88099 A35 1.95387 0.00003 -0.00047 0.00031 -0.00016 1.95372 A36 1.93768 -0.00001 -0.00003 -0.00035 -0.00039 1.93729 A37 1.95297 0.00000 -0.00031 0.00012 -0.00019 1.95278 A38 1.90377 0.00001 0.00029 -0.00009 0.00021 1.90398 A39 1.93249 -0.00003 0.00016 -0.00005 0.00011 1.93260 A40 1.87724 0.00000 0.00010 -0.00007 0.00003 1.87727 A41 1.90072 0.00001 -0.00050 0.00017 -0.00033 1.90039 A42 1.89502 0.00001 0.00027 -0.00009 0.00018 1.89519 A43 2.10442 -0.00018 -0.00096 -0.00026 -0.00123 2.10319 A44 2.15745 0.00029 0.00111 0.00042 0.00152 2.15897 A45 2.00423 -0.00011 0.00093 -0.00022 0.00071 2.00494 A46 1.83682 -0.00002 0.00074 -0.00034 0.00040 1.83722 A47 1.88087 -0.00003 0.00058 0.00027 0.00085 1.88172 A48 1.96068 0.00006 -0.00100 0.00010 -0.00090 1.95978 A49 1.87986 0.00002 -0.00038 0.00009 -0.00029 1.87957 A50 1.94142 0.00000 0.00018 -0.00002 0.00016 1.94158 A51 1.95805 -0.00003 -0.00005 -0.00010 -0.00015 1.95790 A52 1.85523 0.00015 -0.00027 -0.00033 -0.00059 1.85464 A53 1.88031 0.00000 -0.00051 0.00025 -0.00026 1.88005 A54 1.93867 -0.00010 0.00043 0.00018 0.00061 1.93927 A55 1.88305 -0.00010 0.00065 -0.00008 0.00057 1.88362 A56 1.94422 0.00002 -0.00031 -0.00039 -0.00070 1.94351 A57 1.95789 0.00003 -0.00001 0.00035 0.00034 1.95823 A58 0.74681 -0.00003 0.00122 0.00019 0.00142 0.74822 A59 2.50181 -0.00004 -0.00344 -0.00165 -0.00505 2.49676 A60 2.53798 0.00000 0.00566 0.00278 0.00854 2.54653 A61 1.90858 -0.00001 -0.00060 0.00007 -0.00053 1.90805 A62 1.92820 0.00000 0.00020 -0.00020 0.00000 1.92820 A63 1.95532 0.00000 0.00063 0.00019 0.00083 1.95615 A64 1.88447 0.00000 -0.00010 0.00010 0.00000 1.88446 A65 1.88115 0.00000 -0.00026 -0.00008 -0.00034 1.88082 A66 1.90422 0.00000 0.00009 -0.00009 0.00001 1.90422 A67 1.90662 0.00000 0.00087 -0.00005 0.00082 1.90743 A68 1.93136 0.00001 -0.00030 0.00016 -0.00015 1.93122 A69 1.94972 0.00001 -0.00043 0.00007 -0.00035 1.94936 A70 1.89733 -0.00002 -0.00001 -0.00003 -0.00004 1.89729 A71 1.88031 -0.00001 0.00037 -0.00012 0.00025 1.88056 A72 1.89713 0.00001 -0.00048 -0.00004 -0.00052 1.89661 A73 1.96338 -0.00015 0.00046 -0.00053 -0.00007 1.96331 A74 1.96621 0.00012 -0.00183 0.00042 -0.00140 1.96481 A75 1.97242 0.00003 0.00129 0.00010 0.00140 1.97382 A76 1.84799 0.00003 0.00003 0.00028 0.00031 1.84830 A77 1.84830 0.00000 0.00002 -0.00027 -0.00025 1.84805 A78 1.85569 -0.00003 0.00003 -0.00001 0.00002 1.85571 D1 2.15447 -0.00009 0.00304 -0.00004 0.00301 2.15748 D2 -0.83651 -0.00009 0.00624 0.00144 0.00769 -0.82883 D3 -0.24149 -0.00001 0.00205 0.00045 0.00250 -0.23899 D4 3.05071 -0.00001 0.00525 0.00193 0.00718 3.05789 D5 -2.27010 0.00005 -0.00092 -0.00015 -0.00106 -2.27117 D6 1.02210 0.00004 0.00228 0.00133 0.00361 1.02572 D7 2.93390 -0.00007 -0.01216 -0.00287 -0.01502 2.91887 D8 -0.41566 -0.00006 -0.00558 -0.00323 -0.00881 -0.42447 D9 -0.85681 -0.00004 -0.01361 -0.00357 -0.01718 -0.87399 D10 2.07683 -0.00003 -0.00703 -0.00394 -0.01097 2.06585 D11 1.04673 -0.00005 -0.01220 -0.00297 -0.01517 1.03156 D12 -2.30282 -0.00004 -0.00562 -0.00334 -0.00896 -2.31178 D13 -0.52503 0.00002 0.00457 0.00048 0.00505 -0.51998 D14 1.52666 0.00004 0.00282 0.00034 0.00316 1.52982 D15 -2.59201 -0.00003 0.00578 0.00075 0.00653 -2.58548 D16 -1.57781 -0.00010 -0.04469 -0.02319 -0.06789 -1.64570 D17 0.50943 -0.00008 -0.04564 -0.02290 -0.06854 0.44089 D18 2.61327 -0.00001 -0.04599 -0.02252 -0.06852 2.54476 D19 1.34264 0.00009 -0.00130 -0.00108 -0.00239 1.34026 D20 -2.84248 0.00007 -0.00342 -0.00150 -0.00493 -2.84740 D21 -0.90462 0.00006 -0.00404 -0.00161 -0.00565 -0.91027 D22 -1.37342 -0.00004 -0.00262 -0.00060 -0.00324 -1.37666 D23 2.79997 -0.00007 -0.00061 -0.00013 -0.00074 2.79923 D24 0.86526 -0.00007 0.00062 -0.00009 0.00052 0.86578 D25 0.52246 0.00000 0.00103 0.00042 0.00144 0.52390 D26 2.71000 -0.00001 0.01315 0.00597 0.01912 2.72912 D27 -0.52201 0.00001 -0.00109 -0.00042 -0.00152 -0.52353 D28 -2.63220 0.00012 0.00605 0.00344 0.00946 -2.62274 D29 -2.35681 0.00000 0.00319 0.00118 0.00437 -2.35245 D30 -0.32841 0.00000 0.00338 0.00107 0.00445 -0.32396 D31 1.76713 0.00000 0.00353 0.00099 0.00453 1.77166 D32 0.64407 0.00000 0.00020 -0.00024 -0.00004 0.64403 D33 2.67247 -0.00001 0.00040 -0.00035 0.00004 2.67251 D34 -1.51517 -0.00001 0.00055 -0.00043 0.00012 -1.51505 D35 -2.52885 0.00000 -0.00155 -0.00138 -0.00293 -2.53178 D36 -0.52521 0.00001 -0.00123 -0.00144 -0.00268 -0.52789 D37 1.58696 -0.00001 -0.00112 -0.00205 -0.00318 1.58378 D38 0.75370 -0.00001 0.00156 0.00000 0.00157 0.75527 D39 2.75733 0.00001 0.00188 -0.00006 0.00182 2.75916 D40 -1.41368 -0.00002 0.00199 -0.00067 0.00132 -1.41236 D41 1.03042 0.00001 0.00180 0.00044 0.00224 1.03266 D42 3.11499 0.00001 0.00188 0.00039 0.00227 3.11726 D43 -1.10071 0.00000 0.00153 0.00044 0.00198 -1.09873 D44 -1.08616 0.00000 0.00237 0.00008 0.00245 -1.08371 D45 0.99840 0.00001 0.00245 0.00003 0.00248 1.00088 D46 3.06590 -0.00001 0.00211 0.00007 0.00218 3.06808 D47 3.07127 0.00001 0.00190 0.00027 0.00216 3.07343 D48 -1.12735 0.00001 0.00198 0.00022 0.00220 -1.12515 D49 0.94014 0.00000 0.00164 0.00026 0.00190 0.94204 D50 1.09425 0.00000 -0.00314 0.00065 -0.00249 1.09177 D51 -3.11402 0.00000 -0.00302 0.00059 -0.00243 -3.11646 D52 -1.02970 0.00001 -0.00240 0.00039 -0.00202 -1.03172 D53 -1.03443 0.00000 -0.00308 -0.00001 -0.00309 -1.03752 D54 1.04048 0.00001 -0.00296 -0.00008 -0.00303 1.03745 D55 3.12480 0.00001 -0.00234 -0.00027 -0.00261 3.12218 D56 -3.13725 -0.00001 -0.00288 0.00001 -0.00287 -3.14012 D57 -1.06234 -0.00001 -0.00276 -0.00006 -0.00282 -1.06516 D58 1.02198 0.00000 -0.00215 -0.00026 -0.00240 1.01958 D59 -0.63077 0.00003 0.00224 0.00021 0.00245 -0.62832 D60 -2.63319 0.00003 0.00206 0.00015 0.00221 -2.63098 D61 1.48434 0.00004 0.00237 0.00002 0.00239 1.48673 D62 2.70144 -0.00002 -0.00383 0.00047 -0.00336 2.69808 D63 0.69902 -0.00002 -0.00401 0.00041 -0.00360 0.69542 D64 -1.46664 -0.00001 -0.00370 0.00028 -0.00342 -1.47006 D65 -0.35679 -0.00011 0.00320 0.00232 0.00551 -0.35128 D66 -2.37155 -0.00007 0.00282 0.00246 0.00527 -2.36628 D67 1.76086 -0.00005 0.00290 0.00174 0.00464 1.76550 D68 2.58766 -0.00011 0.00922 0.00196 0.01119 2.59884 D69 0.57289 -0.00008 0.00884 0.00210 0.01095 0.58384 D70 -1.57788 -0.00006 0.00892 0.00139 0.01031 -1.56757 D71 -3.12267 0.00001 0.00359 0.00100 0.00459 -3.11808 D72 -1.03439 -0.00002 0.00394 0.00102 0.00497 -1.02943 D73 1.08195 0.00001 0.00283 0.00113 0.00396 1.08592 D74 -1.06868 0.00001 0.00399 0.00062 0.00461 -1.06407 D75 1.01959 -0.00001 0.00434 0.00064 0.00499 1.02458 D76 3.13594 0.00002 0.00323 0.00075 0.00398 3.13992 D77 1.03834 0.00001 0.00360 0.00065 0.00424 1.04259 D78 3.12662 -0.00001 0.00395 0.00068 0.00462 3.13124 D79 -1.04022 0.00002 0.00284 0.00078 0.00362 -1.03660 D80 -2.61293 0.00000 -0.01415 -0.00753 -0.02166 -2.63459 D81 -1.26045 -0.00012 -0.00969 -0.00617 -0.01588 -1.27634 D82 -0.60003 0.00004 -0.01456 -0.00744 -0.02198 -0.62201 D83 0.75245 -0.00008 -0.01010 -0.00608 -0.01620 0.73625 D84 1.55615 0.00002 -0.01432 -0.00732 -0.02161 1.53454 D85 2.90863 -0.00010 -0.00986 -0.00595 -0.01584 2.89279 D86 3.12769 -0.00006 0.00249 0.00095 0.00344 3.13113 D87 -1.08375 -0.00006 0.00212 0.00099 0.00311 -1.08064 D88 1.04329 -0.00006 0.00282 0.00087 0.00369 1.04698 D89 -1.09087 0.00008 0.00223 0.00040 0.00263 -1.08823 D90 0.98088 0.00007 0.00186 0.00044 0.00230 0.98318 D91 3.10791 0.00008 0.00256 0.00033 0.00289 3.11080 D92 1.02214 -0.00001 0.00285 0.00026 0.00311 1.02525 D93 3.09388 -0.00002 0.00248 0.00030 0.00278 3.09666 D94 -1.06227 -0.00001 0.00318 0.00018 0.00336 -1.05891 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.137281 0.001800 NO RMS Displacement 0.022026 0.001200 NO Predicted change in Energy=-6.882735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.461911 -0.295940 0.905318 2 12 0 3.803399 -0.458069 -0.203853 3 17 0 1.290261 -1.156042 -0.433424 4 17 0 -0.723449 -0.400041 3.197324 5 6 0 3.716657 1.449710 0.746497 6 1 0 4.669621 1.647034 1.260502 7 1 0 3.585915 2.300936 0.059449 8 1 0 2.943948 1.557625 1.523394 9 8 0 -2.166642 -1.179166 0.189352 10 6 0 -3.057961 -1.954517 1.050152 11 1 0 -3.320730 -2.875146 0.521255 12 1 0 -2.462580 -2.209366 1.928167 13 6 0 -4.284051 -1.152009 1.449792 14 1 0 -4.864751 -0.823460 0.581833 15 1 0 -4.936686 -1.773484 2.071475 16 1 0 -3.991934 -0.278991 2.039572 17 6 0 -2.471572 -1.238432 -1.231943 18 1 0 -3.556591 -1.143837 -1.349615 19 1 0 -2.010325 -0.343692 -1.658724 20 6 0 -1.935677 -2.497242 -1.895787 21 1 0 -2.389052 -3.401947 -1.480318 22 1 0 -2.174978 -2.468414 -2.964144 23 1 0 -0.850840 -2.561772 -1.783539 24 8 0 -0.713118 1.583378 0.168127 25 6 0 -1.884516 2.368301 0.529391 26 1 0 -2.704281 1.647545 0.597486 27 1 0 -2.104428 3.044771 -0.303383 28 6 0 0.334576 2.327658 -0.532960 29 1 0 1.280271 1.862474 -0.251463 30 1 0 0.333513 3.349936 -0.144319 31 6 0 0.123237 2.285109 -2.035998 32 1 0 0.914947 2.858176 -2.529541 33 1 0 0.174681 1.255359 -2.400586 34 1 0 -0.837287 2.721471 -2.329080 35 6 0 -1.696641 3.114435 1.840682 36 1 0 -2.612103 3.667329 2.076683 37 1 0 -1.489059 2.415703 2.655588 38 1 0 -0.876855 3.836553 1.781175 39 6 0 5.025524 -1.914952 -1.128248 40 1 0 5.053197 -1.807962 -2.222840 41 1 0 6.071654 -1.862148 -0.793886 42 1 0 4.691033 -2.943672 -0.934954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.410149 0.000000 3 Cl 2.366878 2.618345 0.000000 4 Cl 2.309227 5.662484 4.220059 0.000000 5 C 4.531329 2.133145 3.750940 5.398395 0.000000 6 H 5.498539 2.706683 4.706028 6.084982 1.100582 7 H 4.883048 2.780060 4.178953 5.975965 1.101687 8 H 3.926525 2.790172 3.731998 4.481551 1.101042 9 O 2.049098 6.026274 3.512629 3.426038 6.467968 10 C 3.084045 7.133733 4.663217 3.532235 7.587912 11 H 3.869451 7.557860 5.012780 4.475863 8.263166 12 H 2.951286 6.846535 4.557457 2.812293 7.277921 13 C 3.954498 8.283896 5.883831 4.036980 8.442445 14 H 4.446113 8.711351 6.247042 4.916346 8.878906 15 H 4.854551 9.126692 6.740224 4.572225 9.328713 16 H 3.707813 8.113706 5.898008 3.469587 8.005174 17 C 3.081382 6.406340 3.846532 4.835001 7.030968 18 H 3.921823 7.480140 4.932700 5.408750 8.001269 19 H 2.995693 5.994090 3.613189 5.023984 6.465268 20 C 3.855374 6.321223 3.787347 5.639816 7.383019 21 H 4.364907 6.974399 4.435924 5.802242 8.110300 22 H 4.756782 6.884888 4.487175 6.659488 7.989487 23 H 3.537684 5.346299 2.895375 5.431234 6.584458 24 O 2.034304 4.970393 3.446711 3.620786 4.469372 25 C 3.043568 6.393621 4.840167 4.016175 5.680148 26 H 2.983307 6.886628 4.987909 3.856872 6.425713 27 H 3.913972 6.868931 5.402560 5.101842 6.126296 28 C 3.096175 4.461089 3.613780 4.740757 3.721058 29 H 3.005345 3.428317 3.024013 4.585630 2.665009 30 H 3.876448 5.152140 4.615494 5.132843 3.981215 31 C 3.956710 4.942203 3.971361 5.942606 4.620913 32 H 4.862350 4.974883 4.544064 6.789500 4.534951 33 H 3.706856 4.574830 3.305919 5.906233 4.742099 34 H 4.439257 6.013487 4.811972 6.348065 5.640475 35 C 3.745681 6.869742 5.685958 3.890903 5.768219 36 H 4.658639 7.961056 6.692831 4.622374 6.836697 37 H 3.386958 6.666714 5.479414 2.967836 5.628254 38 H 4.244621 6.654990 5.875955 4.469647 5.279008 39 C 6.071947 2.114380 3.874392 7.352294 4.068016 40 H 6.518282 2.731394 4.217428 8.045500 4.606053 41 H 6.930207 2.732134 4.846673 8.015045 4.345940 42 H 6.078645 2.738727 3.874585 7.270653 4.804008 6 7 8 9 10 6 H 0.000000 7 H 1.744860 0.000000 8 H 1.747872 1.762886 0.000000 9 O 7.474575 6.724574 5.948767 0.000000 10 C 8.528244 7.951821 6.970080 1.461710 0.000000 11 H 9.210988 8.643311 7.739504 2.078083 1.093772 12 H 8.135471 7.772980 6.601864 2.042638 1.091025 13 C 9.382895 8.705874 7.719553 2.464318 1.518890 14 H 9.872598 9.024882 8.217779 2.749611 2.182454 15 H 10.229309 9.658357 8.573276 3.401285 2.146038 16 H 8.907247 8.246254 7.193473 2.750512 2.158389 17 C 8.095359 7.133580 6.688623 1.454845 2.462639 18 H 9.070405 8.054024 7.603229 2.074036 2.581612 19 H 7.556887 6.423712 6.187544 2.034166 3.321191 20 C 8.412321 7.571884 7.207183 2.477594 3.198849 21 H 9.101054 8.402023 7.877851 2.788910 2.990948 22 H 9.035103 8.067012 7.908880 3.406870 4.142260 23 H 7.579955 6.835738 6.504279 2.745038 3.642794 24 O 5.492833 4.359861 3.900198 3.121672 4.335085 25 C 6.634114 5.490993 4.995929 3.574877 4.509426 26 H 7.403650 6.346886 5.724324 2.906187 3.647581 27 H 7.091344 5.750212 5.570890 4.253035 5.266324 28 C 4.740503 3.304976 3.410332 4.367567 5.687932 29 H 3.717546 2.367468 2.451708 4.618128 5.923166 30 H 4.865720 3.423454 3.578829 5.184098 6.408282 31 C 5.651873 4.047380 4.599447 4.711362 6.133415 32 H 5.470729 3.761310 4.715354 5.760964 7.194458 33 H 5.810462 4.333765 4.812258 4.256346 5.714969 34 H 6.660747 5.044466 5.522122 4.829560 6.181866 35 C 6.558901 5.633824 4.905038 4.624155 5.307769 36 H 7.600740 6.659706 5.968808 5.220054 5.732164 37 H 6.361325 5.701620 4.655073 4.411862 4.913014 38 H 5.985690 5.023821 4.456287 5.418016 6.231221 39 C 4.303550 4.610511 4.839727 7.348789 8.371961 40 H 4.921158 4.923901 5.459888 7.638071 8.747848 41 H 4.301228 4.923245 5.181427 8.324827 9.314445 42 H 5.088720 5.451242 5.418253 7.169746 8.060148 11 12 13 14 15 11 H 0.000000 12 H 1.777381 0.000000 13 C 2.181598 2.159769 0.000000 14 H 2.568480 3.082820 1.094765 0.000000 15 H 2.495627 2.516293 1.094830 1.768262 0.000000 16 H 3.081529 2.465295 1.093313 1.784169 1.768356 17 C 2.544328 3.305917 3.237939 3.031384 4.156397 18 H 2.559925 3.616084 2.892395 2.354659 3.742322 19 H 3.588555 4.068299 3.935235 3.660331 4.951997 20 C 2.811277 3.870804 4.303186 4.185645 5.026833 21 H 2.269766 3.611845 4.151962 4.126760 4.664500 22 H 3.691366 4.907598 5.065959 4.744966 5.785102 23 H 3.392733 4.061853 4.922275 4.972745 5.672448 24 O 5.177140 4.532468 4.677239 4.816646 5.720995 25 C 5.436590 4.821386 4.358610 4.367138 5.371047 26 H 4.565146 4.087162 3.325598 3.282338 4.342777 27 H 6.099577 5.719619 5.043545 4.833860 6.072662 28 C 6.445293 5.870759 6.113190 6.181044 7.168587 29 H 6.649162 5.944712 6.553095 6.757953 7.567482 30 H 7.249009 6.558900 6.643086 6.705705 7.676859 31 C 6.710342 6.526972 6.587010 6.433994 7.677652 32 H 7.753664 7.547107 7.677647 7.525956 8.767168 33 H 6.149482 6.139834 6.364049 6.213871 7.436349 34 H 6.753815 6.714080 6.415909 6.104131 7.508300 35 C 6.344575 5.379328 5.005000 5.208516 5.868808 36 H 6.762062 5.880472 5.139496 5.241773 5.916600 37 H 5.991951 4.782065 4.689828 5.117415 5.456795 38 H 7.253057 6.252141 6.050170 6.249597 6.931019 39 C 8.561704 8.093210 9.690023 10.096201 10.464409 40 H 8.876463 8.595283 10.054984 10.353798 10.873826 41 H 9.537957 8.964556 10.619746 11.071424 11.375487 42 H 8.143316 7.740210 9.457759 9.904997 10.153863 16 17 18 19 20 16 H 0.000000 17 C 3.732940 0.000000 18 H 3.524780 1.095473 0.000000 19 H 4.196231 1.093367 1.768253 0.000000 20 C 4.963455 1.520682 2.181140 2.167844 0.000000 21 H 4.971087 2.179288 2.545445 3.086776 1.093918 22 H 5.756046 2.145074 2.504009 2.499135 1.095208 23 H 5.449196 2.163853 3.085436 2.505965 1.092536 24 O 4.209674 3.607627 4.222154 2.955288 4.733482 25 C 3.705403 4.056533 4.319909 3.486916 5.436692 26 H 2.729323 3.424884 3.508483 3.088217 4.897594 27 H 4.483248 4.398051 4.554978 3.650683 5.768721 28 C 5.668441 4.591301 5.278199 3.728541 5.503726 29 H 6.134400 4.965208 5.799921 4.204233 5.661559 30 H 6.053758 5.486762 6.064622 4.629242 6.512016 31 C 6.333997 4.449144 5.076409 3.406614 5.208615 32 H 7.402438 5.471241 6.115798 4.423517 6.099853 33 H 6.279324 3.819342 4.558845 2.807414 4.334794 34 H 6.167632 4.422152 4.826444 3.349719 5.350622 35 C 4.101617 5.384144 5.636515 4.929796 6.746056 36 H 4.180759 5.918889 5.981546 5.513954 7.364781 37 H 3.728972 5.425029 5.743402 5.147744 6.712042 38 H 5.167997 6.113713 6.464296 5.531013 7.399873 39 C 9.696700 7.528272 8.619531 7.228653 7.027552 40 H 10.115350 7.611070 8.679403 7.235721 7.030393 41 H 10.574056 8.577157 9.670982 8.268738 8.107704 42 H 9.557314 7.368783 8.451902 7.224399 6.710871 21 22 23 24 25 21 H 0.000000 22 H 1.766084 0.000000 23 H 1.778746 1.776481 0.000000 24 O 5.511769 5.325896 4.583692 0.000000 25 C 6.131008 5.973522 5.542901 1.455606 0.000000 26 H 5.469370 5.468682 5.179080 2.037939 1.093682 27 H 6.559449 6.122078 5.932594 2.072133 1.095211 28 C 6.414360 5.933870 5.184176 1.463946 2.460612 29 H 6.533617 6.168790 5.144205 2.056101 3.298708 30 H 7.401701 6.935209 6.248041 2.076965 2.517369 31 C 6.242034 5.360898 4.950234 2.459692 3.258714 32 H 7.155867 6.173255 5.748944 3.398988 4.175409 33 H 5.395379 4.439028 4.000365 2.737530 3.750161 34 H 6.373744 5.397001 5.311351 2.747128 3.064682 35 C 7.346545 7.381285 6.787465 2.471618 1.520361 36 H 7.916860 7.952883 7.536913 3.404641 2.147316 37 H 7.194495 7.477063 6.699883 2.735381 2.163180 38 H 8.082077 7.997236 7.324372 2.775884 2.176720 39 C 7.570406 7.451446 5.948061 6.844773 8.297149 40 H 7.647170 7.296043 5.968154 7.104105 8.552650 41 H 8.627034 8.548948 7.027788 7.670088 9.107602 42 H 7.115831 7.175346 5.619457 7.135533 8.578999 26 27 28 29 30 26 H 0.000000 27 H 1.767379 0.000000 28 C 3.312871 2.552587 0.000000 29 H 4.079653 3.585626 1.090860 0.000000 30 H 3.560422 2.462110 1.093661 1.766458 0.000000 31 C 3.916195 2.922590 1.518420 2.168390 2.180945 32 H 4.933836 3.755958 2.145837 2.512872 2.503832 33 H 4.175005 3.576953 2.159495 2.491917 3.082730 34 H 3.633699 2.411144 2.180458 3.088433 2.557131 35 C 2.170862 2.183612 3.221652 3.847920 2.849073 36 H 2.505204 2.511977 4.157869 4.881428 3.702734 37 H 2.510501 3.087057 3.674267 4.052925 3.469012 38 H 3.087453 2.545435 3.016546 3.561151 2.325793 39 C 8.684436 8.724418 6.352881 5.391161 7.120542 40 H 8.948365 8.858043 6.498033 5.620800 7.293804 41 H 9.553580 9.548129 7.108911 6.092978 7.779075 42 H 8.838457 9.079572 6.850346 5.932917 7.695621 31 32 33 34 35 31 C 0.000000 32 H 1.094895 0.000000 33 H 1.093598 1.770212 0.000000 34 H 1.094950 1.768954 1.782884 0.000000 35 C 4.362155 5.097540 4.994634 4.275491 0.000000 36 H 5.129012 5.857654 5.799112 4.843074 1.095197 37 H 4.962614 5.732416 5.447874 5.036389 1.093338 38 H 4.240044 4.769701 5.025477 4.259010 1.094096 39 C 6.518968 6.453156 5.932992 7.570401 8.904875 40 H 6.410355 6.244359 5.763285 7.431342 9.289915 41 H 7.357054 7.203165 6.861095 8.432072 9.594464 42 H 7.029738 7.103730 6.338563 8.037397 9.230775 36 37 38 39 40 36 H 0.000000 37 H 1.778461 0.000000 38 H 1.768346 1.777135 0.000000 39 C 9.988332 8.689751 8.739716 0.000000 40 H 10.354783 9.189098 9.113627 1.100157 0.000000 41 H 10.687512 9.346832 9.348150 1.099534 1.755591 42 H 10.301024 8.933557 9.184236 1.098868 1.754894 41 42 41 H 0.000000 42 H 1.759462 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 0.454299 -0.063296 -0.576078 2 12 0 -3.947881 -0.313552 -0.488928 3 17 0 -1.536218 -1.193062 0.026898 4 17 0 1.205831 0.533996 -2.676309 5 6 0 -3.678653 1.786528 -0.748707 6 1 0 -4.500190 2.188628 -1.360813 7 1 0 -3.708650 2.373416 0.183161 8 1 0 -2.757600 2.085125 -1.272917 9 8 0 1.973642 -1.222561 0.163182 10 6 0 3.038217 -1.742909 -0.692689 11 1 0 3.190533 -2.795846 -0.438797 12 1 0 2.649337 -1.677668 -1.709966 13 6 0 4.312890 -0.928654 -0.554037 14 1 0 4.688808 -0.919991 0.474127 15 1 0 5.091111 -1.363334 -1.189709 16 1 0 4.145588 0.099705 -0.885428 17 6 0 1.965013 -1.737571 1.523794 18 1 0 2.997911 -1.747361 1.888604 19 1 0 1.412779 -0.994238 2.105123 20 6 0 1.312093 -3.106873 1.629537 21 1 0 1.854307 -3.862714 1.053895 22 1 0 1.314663 -3.424956 2.677533 23 1 0 0.277874 -3.070248 1.279271 24 8 0 0.519916 1.476543 0.751696 25 6 0 1.733095 2.265381 0.908933 26 1 0 2.555998 1.554997 0.789245 27 1 0 1.760580 2.636048 1.939145 28 6 0 -0.662499 2.026056 1.417329 29 1 0 -1.519960 1.726957 0.812948 30 1 0 -0.588626 3.116591 1.380315 31 6 0 -0.780342 1.506979 2.839395 32 1 0 -1.666143 1.943571 3.312194 33 1 0 -0.898127 0.419744 2.841289 34 1 0 0.089408 1.774273 3.448496 35 6 0 1.824785 3.391191 -0.108731 36 1 0 2.763549 3.935862 0.037944 37 1 0 1.805719 2.993139 -1.126856 38 1 0 1.003700 4.105533 0.003432 39 6 0 -5.324916 -1.911788 -0.347425 40 1 0 -5.589518 -2.148339 0.693908 41 1 0 -6.274644 -1.697152 -0.858230 42 1 0 -4.945414 -2.847341 -0.781280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3655335 0.2118695 0.1893077 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 969.8088077559 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= 8710 LenP2D= 23395. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.44D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001310 0.000620 0.000363 Ang= 0.17 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977345297 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= 8710 LenP2D= 23395. 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 -0.000226914 0.000145834 -0.000322264 2 12 0.000002109 0.000194921 -0.000229557 3 17 0.000030676 -0.000231283 -0.000069236 4 17 -0.000032690 0.000044062 0.000070101 5 6 0.000395721 -0.000000325 0.000184391 6 1 -0.000071191 0.000012000 0.000017222 7 1 -0.000148836 -0.000150143 0.000011911 8 1 0.000008336 0.000088757 -0.000146455 9 8 0.000128675 -0.000095952 0.000417983 10 6 -0.000002827 0.000027378 -0.000140341 11 1 0.000000478 -0.000010191 0.000018032 12 1 0.000013222 -0.000000337 0.000009510 13 6 -0.000016727 0.000012649 0.000000796 14 1 0.000006828 -0.000010565 0.000009412 15 1 -0.000008070 0.000002498 0.000008796 16 1 0.000006289 -0.000014123 0.000000462 17 6 -0.000010051 0.000039315 -0.000267518 18 1 0.000037355 -0.000008712 0.000060097 19 1 -0.000011680 -0.000038783 0.000001127 20 6 -0.000009353 -0.000021822 0.000092768 21 1 -0.000015466 0.000004411 -0.000021304 22 1 0.000008248 0.000004167 0.000008918 23 1 -0.000003199 0.000030898 0.000008460 24 8 0.000158023 -0.000222822 -0.000204311 25 6 -0.000237463 0.000191863 0.000273542 26 1 0.000067056 -0.000001077 0.000006706 27 1 0.000041040 0.000010404 -0.000017807 28 6 -0.000009377 0.000073910 0.000035975 29 1 -0.000199432 -0.000046573 0.000148067 30 1 0.000040968 -0.000019885 -0.000022219 31 6 0.000014117 0.000027488 -0.000065865 32 1 -0.000013652 -0.000008828 0.000000109 33 1 0.000005579 -0.000000717 0.000020595 34 1 -0.000003612 -0.000019720 0.000012053 35 6 0.000130297 -0.000031432 -0.000052513 36 1 -0.000016696 0.000009861 -0.000010784 37 1 -0.000061157 0.000032039 0.000001367 38 1 -0.000061030 0.000017207 -0.000006079 39 6 0.000195918 0.000057098 0.000179386 40 1 -0.000121662 0.000010309 0.000011794 41 1 -0.000005996 -0.000083244 -0.000062268 42 1 -0.000003853 -0.000020538 0.000028942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417983 RMS 0.000106175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514944 RMS 0.000094541 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 19 20 21 22 23 24 25 26 27 DE= -7.32D-06 DEPred=-6.88D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.7089D+00 4.1816D-01 Trust test= 1.06D+00 RLast= 1.39D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00035 0.00211 0.00402 0.00469 0.00499 Eigenvalues --- 0.00513 0.00553 0.00710 0.00776 0.00854 Eigenvalues --- 0.00968 0.01062 0.01131 0.01226 0.01531 Eigenvalues --- 0.01879 0.02347 0.03112 0.03870 0.03977 Eigenvalues --- 0.04399 0.04527 0.04725 0.04883 0.05343 Eigenvalues --- 0.05370 0.05425 0.05485 0.05523 0.05553 Eigenvalues --- 0.05604 0.05704 0.05824 0.05855 0.05861 Eigenvalues --- 0.05909 0.06508 0.07446 0.07921 0.08189 Eigenvalues --- 0.09158 0.09431 0.09489 0.09740 0.09837 Eigenvalues --- 0.10571 0.11139 0.11173 0.11503 0.12233 Eigenvalues --- 0.12832 0.12908 0.13038 0.13124 0.13466 Eigenvalues --- 0.13791 0.14051 0.14613 0.15342 0.15489 Eigenvalues --- 0.15907 0.15985 0.15994 0.16000 0.16004 Eigenvalues --- 0.16010 0.16021 0.16040 0.16054 0.16066 Eigenvalues --- 0.16091 0.16232 0.16433 0.16830 0.19114 Eigenvalues --- 0.20713 0.22024 0.22195 0.22934 0.23205 Eigenvalues --- 0.24481 0.25255 0.25622 0.28104 0.29165 Eigenvalues --- 0.30408 0.30487 0.30792 0.31094 0.31498 Eigenvalues --- 0.32814 0.33673 0.33714 0.33747 0.33777 Eigenvalues --- 0.34194 0.34206 0.34230 0.34250 0.34257 Eigenvalues --- 0.34271 0.34271 0.34299 0.34312 0.34325 Eigenvalues --- 0.34366 0.34383 0.34389 0.34423 0.34445 Eigenvalues --- 0.34450 0.34531 0.34585 0.34663 0.36509 Eigenvalues --- 0.36696 0.36904 0.39363 0.44508 1.92116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.40452656D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64233 -0.30778 -0.78729 0.55859 -0.10585 Iteration 1 RMS(Cart)= 0.01811425 RMS(Int)= 0.00050914 Iteration 2 RMS(Cart)= 0.00053682 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47275 0.00015 0.00147 0.00044 0.00190 4.47465 R2 4.36381 0.00007 -0.00010 -0.00001 -0.00011 4.36369 R3 3.87223 -0.00012 -0.00059 -0.00002 -0.00062 3.87162 R4 3.84428 0.00001 -0.00159 -0.00002 -0.00161 3.84266 R5 4.03106 -0.00009 0.00003 -0.00008 -0.00004 4.03102 R6 3.99560 0.00000 -0.00005 -0.00003 -0.00008 3.99552 R7 2.07980 -0.00005 0.00017 -0.00003 0.00014 2.07994 R8 2.08189 -0.00005 0.00003 -0.00004 0.00000 2.08188 R9 2.08067 0.00004 -0.00007 0.00000 -0.00006 2.08061 R10 4.47387 0.00007 -0.00869 -0.00419 -0.01289 4.46098 R11 4.63306 0.00007 0.00063 0.00037 0.00100 4.63406 R12 2.76223 -0.00007 0.00027 -0.00001 0.00025 2.76248 R13 2.74926 0.00015 -0.00012 0.00016 0.00004 2.74929 R14 2.06693 0.00000 -0.00004 0.00001 -0.00002 2.06691 R15 2.06174 0.00001 0.00000 0.00003 0.00003 2.06177 R16 2.87029 0.00001 -0.00009 0.00000 -0.00009 2.87020 R17 2.06881 -0.00001 -0.00003 0.00001 -0.00002 2.06878 R18 2.06893 0.00001 0.00000 0.00001 0.00001 2.06894 R19 2.06606 -0.00001 0.00004 -0.00001 0.00003 2.06609 R20 2.07014 -0.00004 0.00006 -0.00006 0.00000 2.07015 R21 2.06616 -0.00003 -0.00003 0.00003 0.00000 2.06616 R22 2.87367 -0.00007 0.00024 -0.00015 0.00010 2.87377 R23 2.06721 -0.00001 0.00003 0.00002 0.00005 2.06725 R24 2.06964 0.00000 -0.00005 0.00002 -0.00003 2.06961 R25 2.06459 -0.00001 0.00004 -0.00003 0.00001 2.06461 R26 2.75070 0.00028 -0.00036 0.00022 -0.00014 2.75056 R27 2.76646 0.00005 -0.00009 -0.00014 -0.00023 2.76623 R28 2.06676 -0.00005 -0.00002 -0.00003 -0.00005 2.06671 R29 2.06965 0.00001 -0.00002 -0.00003 -0.00005 2.06959 R30 2.87307 -0.00003 0.00017 0.00000 0.00018 2.87324 R31 2.06143 0.00006 0.00001 0.00001 0.00002 2.06144 R32 2.06672 -0.00002 0.00011 -0.00001 0.00009 2.06681 R33 2.86940 0.00001 -0.00002 -0.00002 -0.00003 2.86936 R34 2.06905 -0.00001 0.00006 -0.00003 0.00003 2.06908 R35 2.06660 -0.00001 0.00000 0.00000 0.00000 2.06660 R36 2.06916 -0.00001 -0.00003 0.00001 -0.00002 2.06914 R37 2.06962 0.00002 -0.00002 0.00002 -0.00001 2.06962 R38 2.06611 -0.00002 0.00009 -0.00002 0.00007 2.06618 R39 2.06754 -0.00004 0.00001 -0.00003 -0.00002 2.06752 R40 2.07899 -0.00001 0.00003 -0.00004 0.00000 2.07899 R41 2.07782 -0.00003 0.00004 -0.00002 0.00002 2.07784 R42 2.07656 0.00003 -0.00005 0.00005 0.00000 2.07656 A1 2.25088 0.00001 -0.00153 -0.00065 -0.00218 2.24870 A2 1.83549 -0.00024 0.00142 0.00041 0.00184 1.83733 A3 1.79482 0.00031 -0.00131 -0.00023 -0.00154 1.79327 A4 1.80611 -0.00005 0.00100 0.00025 0.00125 1.80735 A5 1.96854 -0.00018 0.00168 0.00051 0.00219 1.97073 A6 1.74045 0.00016 -0.00115 -0.00017 -0.00132 1.73913 A7 2.55806 0.00011 0.00067 0.00010 0.00078 2.55884 A8 1.91050 -0.00003 -0.00077 0.00001 -0.00076 1.90974 A9 2.00205 -0.00008 0.00056 0.00012 0.00068 2.00273 A10 2.01590 0.00013 0.00064 -0.00026 0.00038 2.01628 A11 1.82914 0.00010 -0.00067 0.00023 -0.00044 1.82870 A12 1.83440 0.00001 -0.00009 0.00007 -0.00002 1.83437 A13 1.85565 -0.00012 0.00016 -0.00012 0.00005 1.85570 A14 1.62520 0.00015 0.00172 0.00137 0.00309 1.62829 A15 1.54840 0.00013 -0.00276 -0.00086 -0.00362 1.54478 A16 2.12960 0.00018 -0.00032 0.00006 -0.00026 2.12934 A17 2.13327 -0.00011 -0.00026 -0.00011 -0.00037 2.13290 A18 2.01076 -0.00006 0.00032 -0.00020 0.00012 2.01088 A19 1.88410 0.00000 -0.00005 -0.00014 -0.00019 1.88391 A20 1.83907 -0.00001 -0.00014 0.00012 -0.00001 1.83906 A21 1.94649 0.00002 -0.00010 0.00003 -0.00007 1.94642 A22 1.90037 0.00000 0.00014 0.00000 0.00013 1.90050 A23 1.95845 -0.00001 0.00011 -0.00012 -0.00001 1.95844 A24 1.93070 0.00000 0.00003 0.00012 0.00015 1.93085 A25 1.95858 0.00000 0.00017 0.00001 0.00018 1.95876 A26 1.90782 0.00001 -0.00021 0.00001 -0.00020 1.90762 A27 1.92639 -0.00001 0.00006 0.00009 0.00015 1.92654 A28 1.88006 0.00000 0.00008 -0.00001 0.00006 1.88012 A29 1.90686 0.00001 0.00010 -0.00010 0.00000 1.90686 A30 1.88202 0.00000 -0.00021 0.00000 -0.00021 1.88182 A31 1.88496 -0.00002 0.00037 -0.00046 -0.00009 1.88487 A32 1.83338 0.00003 -0.00028 0.00030 0.00003 1.83341 A33 1.96745 -0.00004 0.00005 -0.00005 0.00000 1.96745 A34 1.88099 0.00000 0.00009 0.00012 0.00020 1.88119 A35 1.95372 0.00004 0.00002 -0.00019 -0.00016 1.95356 A36 1.93729 0.00000 -0.00026 0.00030 0.00004 1.93733 A37 1.95278 0.00002 -0.00019 0.00008 -0.00011 1.95267 A38 1.90398 -0.00001 0.00027 -0.00023 0.00003 1.90401 A39 1.93260 -0.00004 0.00006 0.00004 0.00010 1.93270 A40 1.87727 0.00000 0.00003 -0.00001 0.00003 1.87730 A41 1.90039 0.00003 -0.00031 0.00015 -0.00016 1.90023 A42 1.89519 0.00001 0.00016 -0.00004 0.00012 1.89531 A43 2.10319 -0.00019 -0.00134 -0.00050 -0.00184 2.10135 A44 2.15897 0.00051 0.00125 0.00043 0.00169 2.16066 A45 2.00494 -0.00033 0.00063 -0.00005 0.00058 2.00553 A46 1.83722 -0.00006 0.00015 -0.00002 0.00013 1.83735 A47 1.88172 -0.00006 0.00047 -0.00025 0.00022 1.88194 A48 1.95978 0.00013 -0.00053 0.00013 -0.00040 1.95939 A49 1.87957 0.00004 -0.00012 0.00011 -0.00001 1.87956 A50 1.94158 -0.00001 0.00017 0.00014 0.00031 1.94189 A51 1.95790 -0.00004 -0.00010 -0.00011 -0.00021 1.95768 A52 1.85464 0.00032 -0.00022 0.00008 -0.00014 1.85449 A53 1.88005 -0.00003 -0.00022 0.00018 -0.00004 1.88001 A54 1.93927 -0.00018 0.00048 -0.00012 0.00036 1.93963 A55 1.88362 -0.00019 0.00036 -0.00006 0.00030 1.88392 A56 1.94351 0.00001 -0.00047 -0.00022 -0.00068 1.94283 A57 1.95823 0.00008 0.00006 0.00014 0.00020 1.95843 A58 0.74822 -0.00005 0.00065 0.00024 0.00089 0.74911 A59 2.49676 -0.00009 -0.00214 -0.00103 -0.00316 2.49360 A60 2.54653 0.00002 0.00366 0.00164 0.00532 2.55184 A61 1.90805 0.00001 -0.00035 -0.00006 -0.00041 1.90764 A62 1.92820 -0.00003 0.00013 -0.00020 -0.00007 1.92813 A63 1.95615 -0.00002 0.00045 0.00020 0.00065 1.95679 A64 1.88446 0.00001 -0.00009 0.00009 0.00000 1.88446 A65 1.88082 0.00001 -0.00019 0.00004 -0.00016 1.88066 A66 1.90422 0.00002 0.00003 -0.00006 -0.00003 1.90419 A67 1.90743 -0.00003 0.00035 -0.00001 0.00034 1.90777 A68 1.93122 0.00004 -0.00003 0.00010 0.00007 1.93129 A69 1.94936 0.00003 -0.00023 0.00004 -0.00019 1.94917 A70 1.89729 -0.00002 -0.00015 -0.00007 -0.00023 1.89706 A71 1.88056 -0.00002 0.00016 -0.00010 0.00006 1.88063 A72 1.89661 0.00001 -0.00010 0.00003 -0.00006 1.89655 A73 1.96331 -0.00016 -0.00080 -0.00004 -0.00083 1.96248 A74 1.96481 0.00021 -0.00021 0.00027 0.00007 1.96488 A75 1.97382 -0.00005 0.00090 -0.00022 0.00068 1.97450 A76 1.84830 0.00004 0.00021 0.00033 0.00054 1.84883 A77 1.84805 0.00000 -0.00016 -0.00021 -0.00037 1.84767 A78 1.85571 -0.00005 0.00005 -0.00013 -0.00008 1.85564 D1 2.15748 -0.00019 0.00046 -0.00035 0.00011 2.15759 D2 -0.82883 -0.00018 0.00248 0.00163 0.00411 -0.82471 D3 -0.23899 -0.00001 0.00075 0.00001 0.00077 -0.23822 D4 3.05789 -0.00001 0.00277 0.00199 0.00477 3.06266 D5 -2.27117 0.00014 -0.00095 -0.00055 -0.00151 -2.27267 D6 1.02572 0.00015 0.00107 0.00143 0.00250 1.02821 D7 2.91887 -0.00013 -0.00766 -0.00125 -0.00891 2.90997 D8 -0.42447 -0.00019 -0.00419 -0.00196 -0.00615 -0.43061 D9 -0.87399 0.00003 -0.00960 -0.00193 -0.01152 -0.88551 D10 2.06585 -0.00002 -0.00613 -0.00264 -0.00877 2.05709 D11 1.03156 -0.00001 -0.00850 -0.00157 -0.01006 1.02150 D12 -2.31178 -0.00006 -0.00503 -0.00228 -0.00730 -2.31908 D13 -0.51998 0.00002 0.00312 0.00364 0.00676 -0.51322 D14 1.52982 0.00008 0.00208 0.00402 0.00610 1.53591 D15 -2.58548 -0.00005 0.00337 0.00372 0.00710 -2.57838 D16 -1.64570 -0.00014 -0.03969 -0.02595 -0.06564 -1.71134 D17 0.44089 -0.00005 -0.04013 -0.02536 -0.06549 0.37541 D18 2.54476 0.00001 -0.03955 -0.02549 -0.06504 2.47972 D19 1.34026 0.00013 -0.00005 -0.00038 -0.00044 1.33982 D20 -2.84740 0.00012 -0.00115 -0.00015 -0.00130 -2.84870 D21 -0.91027 0.00012 -0.00147 -0.00002 -0.00149 -0.91176 D22 -1.37666 -0.00001 -0.00252 -0.00110 -0.00362 -1.38028 D23 2.79923 -0.00006 -0.00187 -0.00100 -0.00287 2.79637 D24 0.86578 -0.00013 -0.00115 -0.00124 -0.00239 0.86339 D25 0.52390 0.00000 0.00012 -0.00016 -0.00004 0.52386 D26 2.72912 0.00002 0.00765 0.00321 0.01086 2.73998 D27 -0.52353 0.00003 -0.00014 0.00021 0.00007 -0.52346 D28 -2.62274 0.00025 0.00448 0.00245 0.00692 -2.61582 D29 -2.35245 0.00001 0.00173 0.00272 0.00445 -2.34800 D30 -0.32396 0.00000 0.00179 0.00272 0.00451 -0.31945 D31 1.77166 0.00001 0.00168 0.00295 0.00464 1.77630 D32 0.64403 0.00000 -0.00021 0.00088 0.00067 0.64470 D33 2.67251 -0.00001 -0.00014 0.00087 0.00073 2.67324 D34 -1.51505 0.00000 -0.00025 0.00111 0.00086 -1.51419 D35 -2.53178 0.00001 -0.00185 -0.00007 -0.00192 -2.53370 D36 -0.52789 0.00001 -0.00172 0.00000 -0.00172 -0.52961 D37 1.58378 0.00001 -0.00218 0.00053 -0.00165 1.58213 D38 0.75527 0.00000 0.00010 0.00176 0.00186 0.75713 D39 2.75916 0.00000 0.00023 0.00183 0.00206 2.76122 D40 -1.41236 -0.00001 -0.00024 0.00236 0.00213 -1.41023 D41 1.03266 0.00000 0.00197 -0.00027 0.00170 1.03436 D42 3.11726 0.00001 0.00203 -0.00027 0.00175 3.11901 D43 -1.09873 0.00000 0.00168 -0.00021 0.00147 -1.09726 D44 -1.08371 -0.00001 0.00202 -0.00003 0.00200 -1.08172 D45 1.00088 -0.00001 0.00208 -0.00003 0.00205 1.00294 D46 3.06808 -0.00001 0.00173 0.00003 0.00177 3.06985 D47 3.07343 0.00000 0.00175 -0.00002 0.00173 3.07516 D48 -1.12515 0.00000 0.00181 -0.00003 0.00179 -1.12337 D49 0.94204 0.00000 0.00146 0.00004 0.00150 0.94354 D50 1.09177 0.00000 -0.00139 0.00004 -0.00135 1.09042 D51 -3.11646 0.00000 -0.00130 -0.00007 -0.00136 -3.11782 D52 -1.03172 -0.00002 -0.00090 -0.00024 -0.00114 -1.03286 D53 -1.03752 0.00003 -0.00194 0.00082 -0.00112 -1.03864 D54 1.03745 0.00003 -0.00184 0.00071 -0.00113 1.03631 D55 3.12218 0.00001 -0.00144 0.00054 -0.00090 3.12128 D56 -3.14012 0.00001 -0.00188 0.00059 -0.00129 -3.14142 D57 -1.06516 0.00001 -0.00179 0.00048 -0.00131 -1.06647 D58 1.01958 -0.00001 -0.00139 0.00031 -0.00108 1.01850 D59 -0.62832 0.00002 0.00229 -0.00005 0.00224 -0.62608 D60 -2.63098 0.00003 0.00214 -0.00005 0.00209 -2.62889 D61 1.48673 0.00005 0.00229 0.00018 0.00247 1.48920 D62 2.69808 -0.00002 -0.00098 0.00054 -0.00044 2.69764 D63 0.69542 -0.00001 -0.00113 0.00054 -0.00059 0.69483 D64 -1.47006 0.00000 -0.00098 0.00077 -0.00021 -1.47026 D65 -0.35128 -0.00017 0.00358 0.00153 0.00511 -0.34617 D66 -2.36628 -0.00010 0.00338 0.00148 0.00485 -2.36143 D67 1.76550 -0.00006 0.00315 0.00125 0.00440 1.76990 D68 2.59884 -0.00021 0.00666 0.00081 0.00747 2.60631 D69 0.58384 -0.00014 0.00645 0.00075 0.00721 0.59105 D70 -1.56757 -0.00011 0.00623 0.00053 0.00676 -1.56081 D71 -3.11808 -0.00001 0.00365 -0.00063 0.00302 -3.11506 D72 -1.02943 -0.00004 0.00367 -0.00067 0.00300 -1.02642 D73 1.08592 0.00002 0.00337 -0.00053 0.00284 1.08876 D74 -1.06407 -0.00001 0.00361 -0.00048 0.00313 -1.06094 D75 1.02458 -0.00003 0.00363 -0.00051 0.00312 1.02770 D76 3.13992 0.00002 0.00333 -0.00037 0.00296 -3.14031 D77 1.04259 0.00001 0.00351 -0.00032 0.00319 1.04577 D78 3.13124 -0.00002 0.00352 -0.00036 0.00317 3.13441 D79 -1.03660 0.00003 0.00323 -0.00022 0.00301 -1.03359 D80 -2.63459 0.00006 -0.01157 -0.00590 -0.01746 -2.65205 D81 -1.27634 -0.00013 -0.00907 -0.00494 -0.01402 -1.29035 D82 -0.62201 0.00009 -0.01175 -0.00568 -0.01743 -0.63944 D83 0.73625 -0.00010 -0.00926 -0.00473 -0.01399 0.72226 D84 1.53454 0.00007 -0.01174 -0.00568 -0.01742 1.51712 D85 2.89279 -0.00012 -0.00924 -0.00473 -0.01397 2.87882 D86 3.13113 -0.00013 0.00183 0.00039 0.00222 3.13335 D87 -1.08064 -0.00013 0.00158 0.00034 0.00192 -1.07872 D88 1.04698 -0.00014 0.00202 0.00026 0.00228 1.04925 D89 -1.08823 0.00015 0.00156 0.00027 0.00183 -1.08640 D90 0.98318 0.00015 0.00132 0.00022 0.00153 0.98472 D91 3.11080 0.00014 0.00175 0.00014 0.00189 3.11269 D92 1.02525 -0.00003 0.00173 0.00014 0.00187 1.02712 D93 3.09666 -0.00002 0.00149 0.00009 0.00158 3.09824 D94 -1.05891 -0.00004 0.00192 0.00001 0.00193 -1.05698 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.112000 0.001800 NO RMS Displacement 0.018156 0.001200 NO Predicted change in Energy=-4.772155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.461795 -0.297307 0.907998 2 12 0 3.806770 -0.458997 -0.206815 3 17 0 1.291949 -1.156463 -0.431075 4 17 0 -0.719626 -0.404844 3.200204 5 6 0 3.723924 1.450165 0.741052 6 1 0 4.681460 1.650089 1.245630 7 1 0 3.585288 2.300400 0.054326 8 1 0 2.958543 1.557717 1.525173 9 8 0 -2.168155 -1.175902 0.191149 10 6 0 -3.060621 -1.950913 1.051294 11 1 0 -3.321607 -2.872312 0.522882 12 1 0 -2.466717 -2.204196 1.930779 13 6 0 -4.288097 -1.148832 1.447345 14 1 0 -4.868348 -0.823295 0.577967 15 1 0 -4.940501 -1.769547 2.070039 16 1 0 -3.997876 -0.273912 2.035267 17 6 0 -2.470749 -1.236323 -1.230615 18 1 0 -3.555433 -1.140230 -1.350154 19 1 0 -2.007259 -0.342877 -1.657677 20 6 0 -1.935914 -2.496903 -1.892066 21 1 0 -2.390675 -3.400338 -1.475282 22 1 0 -2.174532 -2.469610 -2.960598 23 1 0 -0.851240 -2.562718 -1.778926 24 8 0 -0.710280 1.581364 0.170591 25 6 0 -1.887619 2.361214 0.523129 26 1 0 -2.704855 1.637081 0.585116 27 1 0 -2.104295 3.036973 -0.311031 28 6 0 0.339570 2.329253 -0.523137 29 1 0 1.284339 1.862898 -0.240438 30 1 0 0.336598 3.349760 -0.129743 31 6 0 0.134580 2.293332 -2.027209 32 1 0 0.929469 2.867311 -2.514573 33 1 0 0.186284 1.265040 -2.395856 34 1 0 -0.823820 2.732349 -2.323228 35 6 0 -1.712020 3.108128 1.835786 36 1 0 -2.632320 3.654875 2.067227 37 1 0 -1.504250 2.410527 2.651659 38 1 0 -0.896656 3.835586 1.780927 39 6 0 5.023926 -1.918666 -1.133270 40 1 0 4.995102 -1.854214 -2.231157 41 1 0 6.083043 -1.824832 -0.853154 42 1 0 4.728831 -2.947627 -0.884927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.414702 0.000000 3 Cl 2.367885 2.619366 0.000000 4 Cl 2.309166 5.665595 4.218714 0.000000 5 C 4.538918 2.133123 3.752719 5.406813 0.000000 6 H 5.509938 2.706090 4.709232 6.100397 1.100657 7 H 4.884231 2.780561 4.176712 5.978894 1.101686 8 H 3.939636 2.790413 3.737810 4.492917 1.101009 9 O 2.048772 6.030925 3.515659 3.427415 6.474196 10 C 3.083641 7.139307 4.666201 3.533893 7.595632 11 H 3.867491 7.561104 5.013887 4.475126 8.268671 12 H 2.949918 6.853587 4.561103 2.810949 7.286552 13 C 3.956840 8.290898 5.887736 4.044752 8.452581 14 H 4.450090 8.718157 6.251274 4.925762 8.889452 15 H 4.855578 9.133255 6.743506 4.577715 9.338363 16 H 3.711489 8.122418 5.902879 3.481543 8.017083 17 C 3.080797 6.407780 3.847536 4.836315 7.034107 18 H 3.921781 7.481533 4.933769 5.411871 8.004519 19 H 2.995534 5.993447 3.612651 5.026016 6.466479 20 C 3.853778 6.322306 3.788188 5.638021 7.385555 21 H 4.362271 6.976304 4.437010 5.798755 8.113436 22 H 4.755881 6.884901 4.487687 6.658490 7.991160 23 H 3.536002 5.347358 2.896120 5.428211 6.586778 24 O 2.033450 4.970839 3.444796 3.622659 4.472672 25 C 3.041189 6.396285 4.836756 4.022687 5.689193 26 H 2.979502 6.886360 4.981062 3.866430 6.433386 27 H 3.911683 6.868286 5.397573 5.108051 6.131311 28 C 3.096635 4.460479 3.614653 4.739245 3.718175 29 H 3.005724 3.428554 3.025383 4.582199 2.661812 30 H 3.874976 5.153121 4.616226 5.128471 3.980040 31 C 3.960115 4.937015 3.973441 5.944381 4.610595 32 H 4.864609 4.966783 4.545670 6.788607 4.518448 33 H 3.711655 4.568602 3.308555 5.909743 4.731740 34 H 4.444176 6.008847 4.814517 6.353041 5.631676 35 C 3.744442 6.881398 5.687638 3.897109 5.787639 36 H 4.655613 7.972269 6.692560 4.628537 6.857209 37 H 3.385179 6.679219 5.481368 2.973693 5.648586 38 H 4.246401 6.672089 5.882474 4.475146 5.302955 39 C 6.073608 2.114338 3.873201 7.352485 4.068429 40 H 6.485057 2.730701 4.176181 8.016137 4.622644 41 H 6.947654 2.732157 4.855868 8.045022 4.339647 42 H 6.097653 2.739218 3.902104 7.269094 4.795229 6 7 8 9 10 6 H 0.000000 7 H 1.744622 0.000000 8 H 1.747890 1.762889 0.000000 9 O 7.484343 6.723503 5.961151 0.000000 10 C 8.540773 7.952088 6.983222 1.461844 0.000000 11 H 9.220822 8.641857 7.750486 2.078054 1.093760 12 H 8.149931 7.774266 6.614375 2.042752 1.091039 13 C 9.398277 8.707921 7.735972 2.464328 1.518844 14 H 9.887479 9.027493 8.235694 2.750455 2.182531 15 H 10.244789 9.660054 8.588508 3.401256 2.145853 16 H 8.925031 8.249580 7.211576 2.749952 2.158468 17 C 8.100448 7.129871 6.699122 1.454863 2.462864 18 H 9.075813 8.049869 7.614349 2.073989 2.582441 19 H 7.559105 6.418289 6.196933 2.034202 3.321728 20 C 8.416194 7.568766 7.216175 2.477654 3.197881 21 H 9.106332 8.399419 7.886646 2.788302 2.988855 22 H 9.037085 8.063391 7.917700 3.406939 4.141193 23 H 7.583301 6.833265 6.512258 2.745673 3.642227 24 O 5.498299 4.356883 3.910973 3.119028 4.333211 25 C 6.646842 5.493285 5.013480 3.563719 4.499925 26 H 7.415801 6.347253 5.741436 2.890697 3.635601 27 H 7.098811 5.748685 5.584996 4.243180 5.258279 28 C 4.737279 3.296814 3.413190 4.368638 5.688581 29 H 3.714043 2.360647 2.452239 4.619555 5.923885 30 H 4.863986 3.418921 3.581167 5.182507 6.405707 31 C 5.639092 4.029915 4.597316 4.717975 6.140041 32 H 5.449605 3.738181 4.706562 5.767476 7.200800 33 H 5.797870 4.316085 4.810982 4.265463 5.724298 34 H 6.649522 5.027879 5.522338 4.837742 6.190607 35 C 6.584129 5.646901 4.930965 4.611485 5.294152 36 H 7.627946 6.674205 5.995801 5.203029 5.713179 37 H 6.388912 5.715038 4.681109 4.399699 4.899552 38 H 6.014842 5.042397 4.485159 5.409169 6.220826 39 C 4.302611 4.613088 4.839253 7.350634 8.374561 40 H 4.946368 4.946900 5.467985 7.592096 8.699339 41 H 4.294694 4.907121 5.182719 8.342299 9.340740 42 H 5.067594 5.452676 5.407461 7.201762 8.088137 11 12 13 14 15 11 H 0.000000 12 H 1.777467 0.000000 13 C 2.181540 2.159844 0.000000 14 H 2.567863 3.082989 1.094753 0.000000 15 H 2.496118 2.515536 1.094836 1.768298 0.000000 16 H 3.081613 2.466042 1.093329 1.784172 1.768241 17 C 2.544636 3.306237 3.237573 3.031508 4.156720 18 H 2.561845 3.616884 2.891863 2.354112 3.743284 19 H 3.588926 4.068491 3.936108 3.662613 4.953298 20 C 2.809458 3.870604 4.301363 4.183444 5.025422 21 H 2.266739 3.610788 4.148643 4.122603 4.661587 22 H 3.689523 4.907279 5.063750 4.742198 5.783423 23 H 3.390704 4.062045 4.921369 4.971689 5.671481 24 O 5.174782 4.529215 4.678124 4.820568 5.721125 25 C 5.426428 4.812462 4.351654 4.362207 5.364345 26 H 4.551800 4.077123 3.318344 3.276310 4.336845 27 H 6.090724 5.711997 5.038039 4.830318 6.067634 28 C 6.446290 5.869336 6.115159 6.186550 7.169649 29 H 6.649783 5.943556 6.555241 6.763208 7.568461 30 H 7.247246 6.553682 6.641713 6.708704 7.674251 31 C 6.718041 6.531475 6.594019 6.444346 7.684456 32 H 7.761511 7.550855 7.684348 7.536515 8.773578 33 H 6.159708 6.147664 6.373151 6.225276 7.445593 34 H 6.763986 6.720502 6.425107 6.117004 7.517640 35 C 6.330889 5.366505 4.990869 5.196210 5.854031 36 H 6.742721 5.862998 5.118735 5.222233 5.895087 37 H 5.978534 4.768823 4.676453 5.106365 5.442345 38 H 7.242856 6.242316 6.038011 6.239121 6.917643 39 C 8.561554 8.098127 9.693606 10.098776 10.467724 40 H 8.819801 8.551194 10.010330 10.307357 10.826987 41 H 9.562329 8.999588 10.644709 11.089823 11.404676 42 H 8.172953 7.762525 9.485787 9.937742 10.179179 16 17 18 19 20 16 H 0.000000 17 C 3.731533 0.000000 18 H 3.522405 1.095474 0.000000 19 H 4.195849 1.093367 1.768385 0.000000 20 C 4.961585 1.520733 2.181072 2.167916 0.000000 21 H 4.968058 2.179274 2.545665 3.086802 1.093943 22 H 5.753637 2.145130 2.503531 2.499716 1.095191 23 H 5.448671 2.163973 3.085446 2.505749 1.092543 24 O 4.210386 3.605827 4.220739 2.954220 4.731701 25 C 3.699139 4.044494 4.307076 3.475965 5.425569 26 H 2.725204 3.407071 3.490302 3.071969 4.880320 27 H 4.478026 4.386454 4.542533 3.639541 5.757761 28 C 5.668803 4.594752 5.281317 3.732969 5.508500 29 H 6.135682 4.968532 5.802900 4.208162 5.666196 30 H 6.050284 5.488650 6.066080 4.632905 6.515640 31 C 6.338111 4.458785 5.085661 3.416668 5.220303 32 H 7.405880 5.481774 6.126223 4.434405 6.113324 33 H 6.285731 3.830721 4.569383 2.818143 4.348533 34 H 6.173225 4.433569 4.837918 3.361621 5.363556 35 C 4.086945 5.371474 5.621115 4.919439 6.735235 36 H 4.159462 5.901328 5.960172 5.499784 7.348833 37 H 3.715416 5.413473 5.729724 5.138543 6.701839 38 H 5.154632 6.105032 6.452249 5.524218 7.394008 39 C 9.702461 7.526302 8.617332 7.224658 7.024920 40 H 10.078361 7.557896 8.625403 7.186520 6.969003 41 H 10.600625 8.582318 9.675532 8.264166 8.113858 42 H 9.582886 7.408240 8.491888 7.263386 6.755465 21 22 23 24 25 21 H 0.000000 22 H 1.766108 0.000000 23 H 1.778670 1.776547 0.000000 24 O 5.509082 5.325295 4.581910 0.000000 25 C 6.119003 5.962846 5.533412 1.455533 0.000000 26 H 5.451564 5.451444 5.163613 2.037956 1.093656 27 H 6.548013 6.111268 5.922956 2.072206 1.095182 28 C 6.417868 5.940623 5.189067 1.463824 2.460907 29 H 6.536989 6.175248 5.149148 2.055897 3.300405 30 H 7.403535 6.941512 6.252053 2.076868 2.520042 31 C 6.252953 5.374833 4.961321 2.459880 3.255476 32 H 7.168467 6.190031 5.761712 3.398903 4.173698 33 H 5.408690 4.454211 4.013576 2.736884 3.744749 34 H 6.386227 5.412120 5.323040 2.748962 3.061235 35 C 7.333749 7.370914 6.779792 2.471309 1.520455 36 H 7.898341 7.937122 7.524865 3.404543 2.147644 37 H 7.182169 7.467426 6.692509 2.733789 2.163341 38 H 8.074255 7.991904 7.322084 2.776587 2.176657 39 C 7.568926 7.447179 5.945524 6.843346 8.296414 40 H 7.583636 7.232872 5.906454 7.079757 8.528058 41 H 8.641364 8.546614 7.034616 7.668080 9.107612 42 H 7.158271 7.224496 5.664326 7.156103 8.599060 26 27 28 29 30 26 H 0.000000 27 H 1.767328 0.000000 28 C 3.312981 2.553103 0.000000 29 H 4.079976 3.586960 1.090869 0.000000 30 H 3.562966 2.467522 1.093711 1.766699 0.000000 31 C 3.913732 2.917333 1.518401 2.167895 2.181107 32 H 4.932529 3.753413 2.145532 2.511268 2.504329 33 H 4.169327 3.568332 2.159426 2.491783 3.082843 34 H 3.632680 2.404444 2.180891 3.088412 2.557174 35 C 2.171146 2.183521 3.221829 3.852204 2.849303 36 H 2.504677 2.513309 4.159253 4.886381 3.705974 37 H 2.512026 3.087073 3.672276 4.054671 3.465124 38 H 3.087551 2.544104 3.017616 3.568495 2.325426 39 C 8.679300 8.720435 6.352974 5.392762 7.122810 40 H 8.911221 8.832442 6.487889 5.616907 7.293760 41 H 9.554089 9.537482 7.095972 6.082954 7.766682 42 H 8.856651 9.101452 6.873280 5.951558 7.714862 31 32 33 34 35 31 C 0.000000 32 H 1.094908 0.000000 33 H 1.093599 1.770224 0.000000 34 H 1.094940 1.768855 1.782857 0.000000 35 C 4.358504 5.095202 4.990723 4.269368 0.000000 36 H 5.125811 5.856576 5.794389 4.837129 1.095193 37 H 4.958962 5.729014 5.444947 5.031506 1.093373 38 H 4.236024 4.766929 5.022547 4.250474 1.094086 39 C 6.515041 6.448113 5.927301 7.565981 8.913861 40 H 6.392840 6.237186 5.734248 7.409783 9.281721 41 H 7.329522 7.164904 6.833667 8.404390 9.608720 42 H 7.062549 7.134732 6.376849 8.072346 9.249812 36 37 38 39 40 36 H 0.000000 37 H 1.778343 0.000000 38 H 1.768376 1.777115 0.000000 39 C 9.996281 8.699695 8.755413 0.000000 40 H 10.344260 9.179950 9.120496 1.100155 0.000000 41 H 10.701091 9.369578 9.364556 1.099545 1.755954 42 H 10.319631 8.948104 9.206784 1.098870 1.754647 41 42 41 H 0.000000 42 H 1.759423 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 0.455485 -0.065219 -0.577738 2 12 0 -3.951201 -0.314905 -0.486271 3 17 0 -1.537167 -1.191795 0.028104 4 17 0 1.204174 0.523132 -2.681438 5 6 0 -3.685568 1.785148 -0.749767 6 1 0 -4.513356 2.185689 -1.354564 7 1 0 -3.707803 2.373275 0.181536 8 1 0 -2.769880 2.084316 -1.282902 9 8 0 1.975617 -1.218944 0.167635 10 6 0 3.041196 -1.741913 -0.685613 11 1 0 3.191474 -2.794687 -0.429889 12 1 0 2.654322 -1.677451 -1.703719 13 6 0 4.316689 -0.929300 -0.545387 14 1 0 4.691652 -0.921240 0.483118 15 1 0 5.094901 -1.364916 -1.180439 16 1 0 4.151236 0.099337 -0.876898 17 6 0 1.964124 -1.731361 1.529224 18 1 0 2.996186 -1.739637 1.896435 19 1 0 1.409763 -0.987454 2.107789 20 6 0 1.312294 -3.101160 1.635979 21 1 0 1.856016 -3.857212 1.061989 22 1 0 1.313821 -3.417870 2.684376 23 1 0 0.278537 -3.066099 1.284175 24 8 0 0.518602 1.477675 0.745295 25 6 0 1.735973 2.258686 0.908416 26 1 0 2.554914 1.542767 0.794929 27 1 0 1.759887 2.631226 1.938011 28 6 0 -0.664338 2.035203 1.403014 29 1 0 -1.520579 1.733953 0.797956 30 1 0 -0.587183 3.125280 1.358497 31 6 0 -0.789184 1.526371 2.828162 32 1 0 -1.676728 1.967491 3.293461 33 1 0 -0.908479 0.439336 2.837143 34 1 0 0.077773 1.796771 3.439852 35 6 0 1.840551 3.382149 -0.110738 36 1 0 2.783264 3.919384 0.037992 37 1 0 1.821608 2.982724 -1.128365 38 1 0 1.024944 4.103312 -0.002423 39 6 0 -5.324367 -1.915860 -0.338683 40 1 0 -5.534399 -2.194177 0.704757 41 1 0 -6.298751 -1.679271 -0.789904 42 1 0 -4.971625 -2.833723 -0.829209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3659934 0.2116172 0.1891560 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 969.8386520779 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= 8707 LenP2D= 23390. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.44D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001579 0.000086 0.000131 Ang= 0.18 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977350853 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8707 LenP2D= 23390. 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 0.000000026 0.000054743 -0.000365909 2 12 -0.000097625 0.000163274 -0.000225558 3 17 -0.000027565 -0.000199762 -0.000009256 4 17 -0.000071622 0.000059832 0.000059993 5 6 0.000500015 0.000035768 0.000206710 6 1 -0.000100196 -0.000000947 0.000021623 7 1 -0.000157113 -0.000158891 -0.000002508 8 1 -0.000007938 0.000071456 -0.000155314 9 8 0.000141697 -0.000132880 0.000460640 10 6 0.000012795 0.000046149 -0.000208976 11 1 -0.000010207 -0.000020707 0.000050543 12 1 0.000022611 0.000010236 0.000002236 13 6 -0.000026496 -0.000001342 0.000043591 14 1 0.000011763 -0.000001925 0.000012081 15 1 -0.000020066 0.000004669 -0.000005275 16 1 -0.000001161 -0.000009178 -0.000007261 17 6 -0.000036247 -0.000030124 -0.000294990 18 1 0.000042151 0.000003651 0.000055379 19 1 -0.000007135 -0.000042732 0.000009440 20 6 -0.000005541 -0.000024945 0.000130886 21 1 -0.000018867 0.000016391 -0.000048065 22 1 0.000016898 0.000006634 0.000003620 23 1 -0.000000442 0.000044090 -0.000001796 24 8 0.000010167 -0.000230717 -0.000215379 25 6 -0.000177404 0.000328228 0.000295858 26 1 0.000088048 -0.000017953 0.000017985 27 1 0.000028491 0.000012821 -0.000017223 28 6 -0.000009359 0.000096744 0.000025163 29 1 -0.000233837 -0.000041296 0.000178095 30 1 0.000059168 -0.000031521 -0.000028388 31 6 0.000041299 0.000036322 -0.000099674 32 1 -0.000025489 -0.000009928 -0.000008491 33 1 0.000004303 -0.000003965 0.000029426 34 1 -0.000007763 -0.000029177 0.000023731 35 6 0.000118871 -0.000062268 -0.000048532 36 1 -0.000014796 0.000025534 -0.000033242 37 1 -0.000059358 0.000034156 -0.000006965 38 1 -0.000060586 0.000009822 0.000009633 39 6 0.000238077 0.000141764 0.000117581 40 1 -0.000111996 -0.000014056 0.000032054 41 1 -0.000021851 -0.000106887 -0.000051584 42 1 -0.000025720 -0.000031083 0.000048118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500015 RMS 0.000115899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323222 RMS 0.000084600 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 21 22 23 24 25 26 27 28 DE= -5.56D-06 DEPred=-4.77D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.7089D+00 3.7869D-01 Trust test= 1.16D+00 RLast= 1.26D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00028 0.00204 0.00410 0.00464 0.00498 Eigenvalues --- 0.00509 0.00555 0.00715 0.00776 0.00854 Eigenvalues --- 0.00976 0.01057 0.01120 0.01204 0.01490 Eigenvalues --- 0.01905 0.02352 0.03126 0.03846 0.03985 Eigenvalues --- 0.04390 0.04520 0.04723 0.04916 0.05324 Eigenvalues --- 0.05357 0.05424 0.05466 0.05521 0.05552 Eigenvalues --- 0.05604 0.05669 0.05821 0.05856 0.05864 Eigenvalues --- 0.05924 0.06332 0.07464 0.07866 0.08179 Eigenvalues --- 0.09099 0.09254 0.09488 0.09745 0.09809 Eigenvalues --- 0.10426 0.11142 0.11170 0.11509 0.12224 Eigenvalues --- 0.12832 0.12894 0.13032 0.13123 0.13476 Eigenvalues --- 0.13783 0.14044 0.14575 0.15347 0.15582 Eigenvalues --- 0.15914 0.15991 0.15994 0.16001 0.16004 Eigenvalues --- 0.16017 0.16021 0.16046 0.16059 0.16071 Eigenvalues --- 0.16123 0.16232 0.16476 0.16892 0.19869 Eigenvalues --- 0.20762 0.22129 0.22192 0.22998 0.23583 Eigenvalues --- 0.24825 0.25016 0.25858 0.28565 0.29108 Eigenvalues --- 0.30406 0.30484 0.30833 0.31196 0.31582 Eigenvalues --- 0.32691 0.33673 0.33722 0.33767 0.33813 Eigenvalues --- 0.34193 0.34208 0.34232 0.34249 0.34258 Eigenvalues --- 0.34270 0.34271 0.34300 0.34310 0.34325 Eigenvalues --- 0.34366 0.34383 0.34389 0.34424 0.34449 Eigenvalues --- 0.34451 0.34544 0.34598 0.34735 0.36476 Eigenvalues --- 0.36672 0.36965 0.39497 0.42794 1.86099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.68367088D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.69543 -2.02445 -1.08184 1.41191 -0.00106 Iteration 1 RMS(Cart)= 0.01826241 RMS(Int)= 0.00056199 Iteration 2 RMS(Cart)= 0.00059023 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47465 0.00006 0.00290 -0.00027 0.00264 4.47729 R2 4.36369 0.00006 0.00081 -0.00022 0.00059 4.36428 R3 3.87162 -0.00009 -0.00179 0.00006 -0.00173 3.86989 R4 3.84266 0.00012 -0.00145 0.00008 -0.00137 3.84129 R5 4.03102 -0.00009 -0.00046 0.00022 -0.00023 4.03078 R6 3.99552 0.00000 -0.00010 0.00003 -0.00007 3.99545 R7 2.07994 -0.00008 -0.00012 -0.00005 -0.00017 2.07977 R8 2.08188 -0.00006 -0.00020 0.00004 -0.00016 2.08173 R9 2.08061 0.00001 -0.00004 0.00001 -0.00006 2.08055 R10 4.46098 0.00007 -0.00561 -0.00269 -0.00829 4.45269 R11 4.63406 0.00005 0.00264 -0.00079 0.00186 4.63592 R12 2.76248 -0.00008 -0.00008 0.00001 -0.00007 2.76242 R13 2.74929 0.00018 0.00069 0.00006 0.00075 2.75005 R14 2.06691 0.00000 0.00000 -0.00003 -0.00003 2.06687 R15 2.06177 0.00001 0.00006 -0.00002 0.00004 2.06181 R16 2.87020 0.00003 -0.00001 0.00006 0.00005 2.87025 R17 2.06878 -0.00001 -0.00004 -0.00001 -0.00005 2.06873 R18 2.06894 0.00001 0.00004 -0.00003 0.00001 2.06895 R19 2.06609 -0.00001 -0.00001 0.00003 0.00002 2.06611 R20 2.07015 -0.00005 -0.00015 0.00005 -0.00010 2.07004 R21 2.06616 -0.00004 -0.00004 -0.00005 -0.00009 2.06607 R22 2.87377 -0.00008 -0.00024 0.00014 -0.00010 2.87367 R23 2.06725 -0.00003 -0.00001 -0.00007 -0.00007 2.06718 R24 2.06961 0.00000 -0.00001 0.00002 0.00001 2.06962 R25 2.06461 -0.00001 -0.00002 0.00003 0.00001 2.06462 R26 2.75056 0.00029 0.00104 -0.00007 0.00097 2.75153 R27 2.76623 0.00003 -0.00039 -0.00003 -0.00042 2.76580 R28 2.06671 -0.00005 -0.00020 0.00002 -0.00018 2.06653 R29 2.06959 0.00001 -0.00002 0.00000 -0.00002 2.06957 R30 2.87324 -0.00005 -0.00011 -0.00002 -0.00013 2.87312 R31 2.06144 0.00001 -0.00001 0.00001 -0.00001 2.06144 R32 2.06681 -0.00004 -0.00004 0.00000 -0.00004 2.06677 R33 2.86936 0.00003 0.00004 0.00008 0.00012 2.86948 R34 2.06908 -0.00002 -0.00005 0.00002 -0.00003 2.06905 R35 2.06660 -0.00001 0.00000 0.00000 -0.00001 2.06660 R36 2.06914 -0.00001 -0.00003 -0.00001 -0.00004 2.06909 R37 2.06962 0.00002 0.00010 -0.00002 0.00007 2.06969 R38 2.06618 -0.00003 -0.00007 0.00003 -0.00004 2.06613 R39 2.06752 -0.00004 -0.00015 0.00001 -0.00013 2.06739 R40 2.07899 -0.00003 0.00002 -0.00006 -0.00004 2.07895 R41 2.07784 -0.00005 -0.00015 -0.00005 -0.00019 2.07765 R42 2.07656 0.00005 0.00008 0.00010 0.00018 2.07674 A1 2.24870 0.00005 -0.00296 0.00029 -0.00267 2.24603 A2 1.83733 -0.00029 0.00105 0.00006 0.00113 1.83846 A3 1.79327 0.00032 0.00165 -0.00037 0.00128 1.79455 A4 1.80735 -0.00008 0.00047 -0.00012 0.00035 1.80771 A5 1.97073 -0.00026 -0.00034 0.00010 -0.00024 1.97049 A6 1.73913 0.00031 0.00117 -0.00003 0.00114 1.74027 A7 2.55884 0.00009 0.00126 0.00042 0.00167 2.56051 A8 1.90974 0.00004 0.00046 0.00086 0.00131 1.91105 A9 2.00273 -0.00010 -0.00066 -0.00045 -0.00108 2.00165 A10 2.01628 0.00005 0.00004 -0.00046 -0.00041 2.01587 A11 1.82870 0.00011 0.00069 0.00010 0.00078 1.82948 A12 1.83437 0.00000 0.00027 0.00017 0.00044 1.83481 A13 1.85570 -0.00009 -0.00067 -0.00013 -0.00082 1.85488 A14 1.62829 0.00012 0.00364 0.00146 0.00512 1.63341 A15 1.54478 0.00011 -0.00043 0.00051 0.00007 1.54485 A16 2.12934 0.00019 0.00106 -0.00019 0.00087 2.13021 A17 2.13290 -0.00015 -0.00107 -0.00023 -0.00129 2.13161 A18 2.01088 -0.00004 -0.00029 0.00033 0.00005 2.01093 A19 1.88391 0.00002 -0.00012 0.00042 0.00030 1.88421 A20 1.83906 -0.00003 0.00002 -0.00038 -0.00035 1.83870 A21 1.94642 0.00004 0.00011 -0.00004 0.00008 1.94649 A22 1.90050 0.00000 -0.00006 0.00000 -0.00005 1.90045 A23 1.95844 -0.00003 -0.00005 0.00010 0.00004 1.95848 A24 1.93085 0.00000 0.00009 -0.00012 -0.00003 1.93082 A25 1.95876 -0.00001 0.00011 0.00004 0.00015 1.95891 A26 1.90762 0.00002 -0.00003 -0.00007 -0.00011 1.90751 A27 1.92654 0.00000 0.00001 0.00014 0.00015 1.92669 A28 1.88012 -0.00001 0.00003 -0.00007 -0.00005 1.88007 A29 1.90686 0.00000 0.00004 -0.00014 -0.00011 1.90675 A30 1.88182 0.00000 -0.00016 0.00011 -0.00005 1.88176 A31 1.88487 -0.00003 -0.00066 0.00055 -0.00011 1.88476 A32 1.83341 0.00000 0.00028 -0.00066 -0.00039 1.83302 A33 1.96745 -0.00001 -0.00031 0.00041 0.00010 1.96756 A34 1.88119 0.00000 0.00028 -0.00013 0.00015 1.88134 A35 1.95356 0.00004 0.00012 0.00026 0.00038 1.95394 A36 1.93733 -0.00002 0.00030 -0.00049 -0.00019 1.93714 A37 1.95267 0.00004 0.00014 0.00010 0.00024 1.95291 A38 1.90401 -0.00001 -0.00026 0.00013 -0.00013 1.90388 A39 1.93270 -0.00005 -0.00016 0.00004 -0.00011 1.93259 A40 1.87730 -0.00001 -0.00001 -0.00011 -0.00012 1.87718 A41 1.90023 0.00004 0.00030 -0.00008 0.00022 1.90045 A42 1.89531 0.00001 -0.00001 -0.00010 -0.00011 1.89520 A43 2.10135 0.00001 -0.00150 -0.00056 -0.00203 2.09932 A44 2.16066 0.00029 0.00083 0.00039 0.00123 2.16189 A45 2.00553 -0.00030 -0.00001 0.00008 0.00010 2.00562 A46 1.83735 -0.00008 -0.00049 -0.00007 -0.00056 1.83679 A47 1.88194 -0.00007 -0.00067 0.00026 -0.00040 1.88153 A48 1.95939 0.00016 0.00067 -0.00028 0.00039 1.95978 A49 1.87956 0.00005 0.00041 0.00006 0.00047 1.88003 A50 1.94189 -0.00002 0.00038 -0.00019 0.00019 1.94208 A51 1.95768 -0.00004 -0.00034 0.00021 -0.00012 1.95756 A52 1.85449 0.00019 0.00014 -0.00017 -0.00003 1.85446 A53 1.88001 0.00001 0.00052 -0.00010 0.00043 1.88044 A54 1.93963 -0.00014 -0.00012 0.00017 0.00006 1.93969 A55 1.88392 -0.00014 -0.00025 0.00021 -0.00004 1.88388 A56 1.94283 0.00003 -0.00046 -0.00011 -0.00057 1.94226 A57 1.95843 0.00005 0.00019 -0.00001 0.00017 1.95860 A58 0.74911 -0.00005 -0.00008 0.00025 0.00016 0.74927 A59 2.49360 -0.00004 -0.00130 -0.00105 -0.00236 2.49124 A60 2.55184 0.00003 0.00253 0.00116 0.00358 2.55542 A61 1.90764 0.00004 -0.00008 0.00015 0.00007 1.90771 A62 1.92813 -0.00004 -0.00028 -0.00005 -0.00032 1.92780 A63 1.95679 -0.00003 0.00023 -0.00001 0.00022 1.95701 A64 1.88446 0.00001 0.00012 -0.00007 0.00005 1.88451 A65 1.88066 0.00001 0.00012 -0.00001 0.00012 1.88078 A66 1.90419 0.00002 -0.00011 -0.00001 -0.00013 1.90407 A67 1.90777 -0.00005 -0.00047 -0.00005 -0.00052 1.90725 A68 1.93129 0.00003 0.00042 -0.00006 0.00036 1.93165 A69 1.94917 0.00005 0.00025 -0.00002 0.00023 1.94940 A70 1.89706 -0.00001 -0.00045 0.00014 -0.00032 1.89675 A71 1.88063 -0.00002 -0.00034 0.00007 -0.00027 1.88036 A72 1.89655 0.00000 0.00055 -0.00007 0.00048 1.89703 A73 1.96248 -0.00011 -0.00215 0.00043 -0.00172 1.96076 A74 1.96488 0.00023 0.00249 0.00007 0.00256 1.96743 A75 1.97450 -0.00010 -0.00039 -0.00047 -0.00086 1.97364 A76 1.84883 0.00004 0.00084 0.00025 0.00109 1.84992 A77 1.84767 0.00000 -0.00062 -0.00007 -0.00070 1.84697 A78 1.85564 -0.00005 -0.00017 -0.00020 -0.00037 1.85527 D1 2.15759 -0.00020 -0.00267 -0.00132 -0.00400 2.15358 D2 -0.82471 -0.00019 -0.00046 -0.00058 -0.00105 -0.82576 D3 -0.23822 -0.00002 -0.00007 -0.00164 -0.00171 -0.23993 D4 3.06266 -0.00001 0.00214 -0.00091 0.00124 3.06390 D5 -2.27267 0.00018 -0.00026 -0.00171 -0.00197 -2.27464 D6 1.02821 0.00018 0.00195 -0.00097 0.00098 1.02920 D7 2.90997 -0.00007 -0.00016 0.00164 0.00147 2.91144 D8 -0.43061 -0.00014 -0.00401 0.00108 -0.00293 -0.43355 D9 -0.88551 0.00009 -0.00306 0.00178 -0.00128 -0.88680 D10 2.05709 0.00001 -0.00691 0.00123 -0.00569 2.05140 D11 1.02150 0.00007 -0.00207 0.00167 -0.00038 1.02111 D12 -2.31908 -0.00001 -0.00592 0.00112 -0.00479 -2.32387 D13 -0.51322 0.00001 0.00501 0.00767 0.01268 -0.50054 D14 1.53591 0.00012 0.00578 0.00811 0.01391 1.54982 D15 -2.57838 -0.00005 0.00431 0.00713 0.01142 -2.56696 D16 -1.71134 -0.00015 -0.05133 -0.02235 -0.07368 -1.78501 D17 0.37541 -0.00002 -0.05001 -0.02167 -0.07168 0.30373 D18 2.47972 0.00001 -0.04867 -0.02223 -0.07090 2.40883 D19 1.33982 0.00002 0.00023 0.00060 0.00082 1.34064 D20 -2.84870 0.00009 0.00088 0.00148 0.00236 -2.84634 D21 -0.91176 0.00011 0.00120 0.00166 0.00285 -0.90890 D22 -1.38028 0.00007 -0.00207 -0.00106 -0.00312 -1.38340 D23 2.79637 -0.00002 -0.00285 -0.00199 -0.00484 2.79152 D24 0.86339 -0.00010 -0.00346 -0.00212 -0.00557 0.85783 D25 0.52386 -0.00001 -0.00072 -0.00078 -0.00149 0.52237 D26 2.73998 0.00001 0.00375 0.00177 0.00553 2.74551 D27 -0.52346 0.00003 0.00085 0.00082 0.00169 -0.52176 D28 -2.61582 0.00017 0.00428 0.00291 0.00723 -2.60859 D29 -2.34800 0.00002 0.00311 0.00227 0.00539 -2.34261 D30 -0.31945 0.00001 0.00301 0.00228 0.00529 -0.31416 D31 1.77630 0.00001 0.00319 0.00189 0.00508 1.78138 D32 0.64470 0.00000 0.00097 0.00154 0.00250 0.64720 D33 2.67324 -0.00001 0.00086 0.00155 0.00241 2.67565 D34 -1.51419 -0.00001 0.00105 0.00116 0.00220 -1.51199 D35 -2.53370 0.00002 -0.00030 -0.00159 -0.00189 -2.53559 D36 -0.52961 0.00001 -0.00014 -0.00181 -0.00195 -0.53155 D37 1.58213 -0.00002 0.00023 -0.00260 -0.00237 1.57976 D38 0.75713 0.00000 0.00166 -0.00086 0.00080 0.75792 D39 2.76122 -0.00001 0.00182 -0.00108 0.00074 2.76195 D40 -1.41023 -0.00003 0.00219 -0.00187 0.00031 -1.40992 D41 1.03436 0.00001 0.00062 0.00077 0.00140 1.03576 D42 3.11901 0.00001 0.00070 0.00066 0.00136 3.12038 D43 -1.09726 0.00002 0.00049 0.00083 0.00132 -1.09594 D44 -1.08172 -0.00002 0.00074 0.00019 0.00093 -1.08079 D45 1.00294 -0.00003 0.00081 0.00008 0.00090 1.00383 D46 3.06985 -0.00002 0.00060 0.00025 0.00086 3.07070 D47 3.07516 0.00000 0.00078 0.00021 0.00099 3.07615 D48 -1.12337 -0.00001 0.00086 0.00010 0.00095 -1.12242 D49 0.94354 0.00000 0.00065 0.00027 0.00091 0.94445 D50 1.09042 0.00002 0.00090 0.00101 0.00190 1.09232 D51 -3.11782 0.00002 0.00080 0.00102 0.00182 -3.11600 D52 -1.03286 -0.00001 0.00052 0.00101 0.00154 -1.03132 D53 -1.03864 0.00003 0.00189 -0.00022 0.00168 -1.03696 D54 1.03631 0.00003 0.00180 -0.00020 0.00160 1.03791 D55 3.12128 0.00000 0.00152 -0.00021 0.00131 3.12259 D56 -3.14142 0.00001 0.00124 0.00011 0.00135 -3.14006 D57 -1.06647 0.00001 0.00115 0.00012 0.00127 -1.06520 D58 1.01850 -0.00002 0.00087 0.00011 0.00099 1.01948 D59 -0.62608 -0.00001 0.00035 0.00050 0.00086 -0.62522 D60 -2.62889 0.00001 0.00042 0.00034 0.00077 -2.62812 D61 1.48920 0.00000 0.00088 0.00007 0.00096 1.49016 D62 2.69764 0.00000 0.00378 0.00097 0.00473 2.70237 D63 0.69483 0.00002 0.00384 0.00081 0.00465 0.69948 D64 -1.47026 0.00001 0.00430 0.00054 0.00483 -1.46543 D65 -0.34617 -0.00012 0.00441 0.00083 0.00525 -0.34091 D66 -2.36143 -0.00006 0.00438 0.00071 0.00511 -2.35632 D67 1.76990 -0.00004 0.00387 0.00068 0.00457 1.77447 D68 2.60631 -0.00017 0.00062 0.00023 0.00083 2.60715 D69 0.59105 -0.00010 0.00059 0.00012 0.00069 0.59174 D70 -1.56081 -0.00009 0.00008 0.00008 0.00015 -1.56066 D71 -3.11506 -0.00001 0.00076 -0.00032 0.00044 -3.11462 D72 -1.02642 -0.00003 0.00017 -0.00022 -0.00006 -1.02648 D73 1.08876 0.00002 0.00133 -0.00036 0.00097 1.08973 D74 -1.06094 -0.00002 0.00084 -0.00072 0.00012 -1.06082 D75 1.02770 -0.00004 0.00024 -0.00062 -0.00038 1.02732 D76 -3.14031 0.00001 0.00140 -0.00076 0.00065 -3.13966 D77 1.04577 -0.00001 0.00139 -0.00062 0.00077 1.04654 D78 3.13441 -0.00003 0.00079 -0.00052 0.00027 3.13468 D79 -1.03359 0.00002 0.00196 -0.00066 0.00130 -1.03230 D80 -2.65205 0.00001 -0.01203 -0.00548 -0.01754 -2.66959 D81 -1.29035 -0.00011 -0.01144 -0.00507 -0.01648 -1.30683 D82 -0.63944 0.00005 -0.01147 -0.00558 -0.01708 -0.65652 D83 0.72226 -0.00007 -0.01088 -0.00516 -0.01602 0.70624 D84 1.51712 0.00004 -0.01171 -0.00552 -0.01726 1.49986 D85 2.87882 -0.00008 -0.01112 -0.00510 -0.01620 2.86262 D86 3.13335 -0.00008 0.00060 -0.00019 0.00041 3.13375 D87 -1.07872 -0.00007 0.00053 -0.00022 0.00032 -1.07840 D88 1.04925 -0.00009 0.00035 -0.00028 0.00007 1.04933 D89 -1.08640 0.00009 0.00040 -0.00037 0.00003 -1.08637 D90 0.98472 0.00010 0.00034 -0.00039 -0.00006 0.98466 D91 3.11269 0.00008 0.00016 -0.00045 -0.00030 3.11239 D92 1.02712 -0.00003 -0.00012 -0.00018 -0.00030 1.02682 D93 3.09824 -0.00002 -0.00019 -0.00021 -0.00039 3.09784 D94 -1.05698 -0.00004 -0.00037 -0.00027 -0.00064 -1.05761 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.125449 0.001800 NO RMS Displacement 0.018303 0.001200 NO Predicted change in Energy=-1.427013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.464252 -0.295980 0.907401 2 12 0 3.809259 -0.459905 -0.209502 3 17 0 1.293163 -1.157214 -0.427986 4 17 0 -0.721102 -0.403522 3.200033 5 6 0 3.731129 1.453573 0.729744 6 1 0 4.692161 1.659055 1.225167 7 1 0 3.583460 2.299257 0.039425 8 1 0 2.971635 1.563422 1.519210 9 8 0 -2.169528 -1.174880 0.190966 10 6 0 -3.061193 -1.952346 1.049665 11 1 0 -3.317190 -2.875558 0.522013 12 1 0 -2.468341 -2.201983 1.930927 13 6 0 -4.292829 -1.154639 1.441717 14 1 0 -4.872979 -0.833450 0.570691 15 1 0 -4.943648 -1.776862 2.064574 16 1 0 -4.007582 -0.277175 2.028300 17 6 0 -2.469996 -1.235742 -1.231639 18 1 0 -3.554630 -1.141567 -1.352652 19 1 0 -2.007401 -0.341334 -1.657531 20 6 0 -1.931437 -2.494901 -1.892650 21 1 0 -2.386007 -3.399483 -1.478252 22 1 0 -2.167045 -2.466845 -2.961834 23 1 0 -0.846964 -2.559007 -1.776592 24 8 0 -0.711327 1.582493 0.171017 25 6 0 -1.889949 2.360729 0.524950 26 1 0 -2.705698 1.635047 0.586682 27 1 0 -2.107617 3.036736 -0.308736 28 6 0 0.339635 2.333569 -0.517089 29 1 0 1.283823 1.865493 -0.235310 30 1 0 0.336562 3.352164 -0.118829 31 6 0 0.137590 2.304721 -2.021775 32 1 0 0.933589 2.880665 -2.504961 33 1 0 0.189822 1.278033 -2.394785 34 1 0 -0.820154 2.745086 -2.317833 35 6 0 -1.715143 3.107159 1.837910 36 1 0 -2.636667 3.651776 2.069688 37 1 0 -1.506058 2.409749 2.653581 38 1 0 -0.901683 3.836647 1.783148 39 6 0 5.020417 -1.930076 -1.127083 40 1 0 4.935158 -1.917252 -2.223833 41 1 0 6.089167 -1.799185 -0.904785 42 1 0 4.764267 -2.953264 -0.818542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.420095 0.000000 3 Cl 2.369281 2.620060 0.000000 4 Cl 2.309480 5.670298 4.217563 0.000000 5 C 4.549036 2.132999 3.755027 5.419732 0.000000 6 H 5.523743 2.706988 4.713541 6.120273 1.100567 7 H 4.885961 2.779554 4.172664 5.985292 1.101602 8 H 3.954366 2.789966 3.743087 4.508918 1.100979 9 O 2.047855 6.034688 3.517619 3.427450 6.482037 10 C 3.083486 7.142548 4.666487 3.535387 7.605148 11 H 3.865488 7.560210 5.011044 4.474642 8.274257 12 H 2.949038 6.857444 4.561242 2.810326 7.296531 13 C 3.959897 8.297771 5.890594 4.051306 8.467206 14 H 4.454112 8.725221 6.254877 4.933189 8.904294 15 H 4.857679 9.138883 6.744971 4.583145 9.352499 16 H 3.716444 8.132905 5.908105 3.491399 8.035508 17 C 3.079229 6.409035 3.848816 4.836417 7.037996 18 H 3.920879 7.483202 4.935215 5.412996 8.009582 19 H 2.993700 5.995364 3.615407 5.025371 6.469274 20 C 3.850736 6.319002 3.785854 5.636860 7.384582 21 H 4.360758 6.973677 4.434763 5.799486 8.114601 22 H 4.752172 6.878906 4.484257 6.657075 7.986607 23 H 3.531513 5.342511 2.892042 5.424828 6.583424 24 O 2.032725 4.975126 3.447141 3.622056 4.479310 25 C 3.039241 6.401279 4.839030 4.020368 5.697490 26 H 2.975871 6.889659 4.981683 3.863158 6.440974 27 H 3.909813 6.873556 5.400809 5.105806 6.138062 28 C 3.096762 4.465020 3.619768 4.736436 3.719035 29 H 3.005582 3.433070 3.028856 4.579273 2.662764 30 H 3.873423 5.157491 4.620081 5.122371 3.980931 31 C 3.963071 4.940510 3.982525 5.944679 4.605305 32 H 4.867160 4.969710 4.554951 6.787550 4.508452 33 H 3.716149 4.571237 3.319049 5.912647 4.725923 34 H 4.447121 6.012361 4.823440 6.353769 5.627602 35 C 3.743251 6.887297 5.689382 3.894660 5.798643 36 H 4.653501 7.978132 6.693902 4.625204 6.868506 37 H 3.384594 6.684666 5.482237 2.971407 5.660703 38 H 4.246985 6.680119 5.886009 4.474282 5.315228 39 C 6.073795 2.114299 3.870203 7.349785 4.069293 40 H 6.448781 2.729292 4.131204 7.981414 4.640664 41 H 6.963544 2.734057 4.862213 8.073238 4.337334 42 H 6.113710 2.738578 3.927708 7.262190 4.783804 6 7 8 9 10 6 H 0.000000 7 H 1.745010 0.000000 8 H 1.748090 1.762257 0.000000 9 O 7.495568 6.722311 5.974453 0.000000 10 C 8.554970 7.952869 6.998293 1.461809 0.000000 11 H 9.230755 8.638899 7.761976 2.078227 1.093742 12 H 8.165690 7.775811 6.628810 2.042472 1.091061 13 C 9.417739 8.713882 7.756693 2.464385 1.518871 14 H 9.906201 9.033684 8.257278 2.751256 2.182639 15 H 10.264451 9.665793 8.608520 3.401254 2.145803 16 H 8.948717 8.259391 7.235775 2.749566 2.158605 17 C 8.106308 7.124335 6.709235 1.455262 2.463206 18 H 9.082851 8.045463 7.626053 2.074216 2.583016 19 H 7.562780 6.411717 6.205689 2.034213 3.321859 20 C 8.417136 7.558502 7.221557 2.478022 3.198114 21 H 9.110310 8.391276 7.894272 2.789625 2.990058 22 H 9.033423 8.049322 7.920154 3.407246 4.142021 23 H 7.581855 6.821240 6.514479 2.745226 3.641233 24 O 5.505886 4.356175 3.922015 3.119272 4.334626 25 C 6.656337 5.495245 5.025858 3.562337 4.499973 26 H 7.425400 6.347770 5.753855 2.887865 3.634573 27 H 7.105480 5.749213 5.595609 4.241609 5.257899 28 C 4.736550 3.291396 3.415709 4.371093 5.691170 29 H 3.713809 2.356260 2.453222 4.620738 5.925050 30 H 4.862529 3.417017 3.581394 5.183685 6.406867 31 C 5.630598 4.015295 4.595641 4.725107 6.147241 32 H 5.434432 3.719375 4.699225 5.774495 7.207748 33 H 5.789670 4.299425 4.810331 4.274275 5.733122 34 H 6.642132 5.014703 5.522399 4.845722 6.199046 35 C 6.597424 5.653535 4.944753 4.610287 5.294503 36 H 7.641719 6.681412 6.009767 5.200425 5.711992 37 H 6.404828 5.722693 4.696041 4.399345 4.900905 38 H 6.028627 5.051797 4.498867 5.409055 6.222051 39 C 4.303799 4.616583 4.837861 7.348665 8.369656 40 H 4.974396 4.972763 5.475480 7.540486 8.640523 41 H 4.295084 4.895643 5.186703 8.354428 9.358014 42 H 5.045338 5.451549 5.392501 7.229057 8.107395 11 12 13 14 15 11 H 0.000000 12 H 1.777438 0.000000 13 C 2.181580 2.159863 0.000000 14 H 2.567694 3.083083 1.094725 0.000000 15 H 2.496396 2.515101 1.094841 1.768249 0.000000 16 H 3.081743 2.466502 1.093338 1.784090 1.768219 17 C 2.545983 3.306878 3.236685 3.030604 4.156535 18 H 2.564659 3.617512 2.890261 2.352069 3.743047 19 H 3.590021 4.068354 3.935731 3.663152 4.953418 20 C 2.809948 3.872183 4.300055 4.181045 5.024800 21 H 2.267744 3.614317 4.147471 4.119189 4.661120 22 H 3.691487 4.909179 5.062816 4.740125 5.783630 23 H 3.389072 4.062269 4.919730 4.969515 5.670020 24 O 5.175707 4.528426 4.683346 4.828651 5.725676 25 C 5.427314 4.809329 4.355698 4.370737 5.367977 26 H 4.552326 4.072607 3.321509 3.284942 4.339782 27 H 6.091670 5.708799 5.040522 4.837248 6.070124 28 C 6.448807 5.869305 6.120804 6.195532 7.174518 29 H 6.649844 5.942700 6.559929 6.770535 7.572161 30 H 7.248801 6.551147 6.646642 6.718194 7.678202 31 C 6.726192 6.536444 6.602391 6.455602 7.692629 32 H 7.769543 7.555364 7.692554 7.547881 8.781521 33 H 6.169211 6.155333 6.382069 6.235733 7.454581 34 H 6.774331 6.726215 6.434403 6.129836 7.527065 35 C 6.331749 5.363109 4.996434 5.206358 5.859034 36 H 6.742737 5.857822 5.122386 5.231188 5.898499 37 H 5.979821 4.766161 4.683969 5.117903 5.449006 38 H 7.244227 6.240296 6.043954 6.249084 6.923017 39 C 8.551558 8.093630 9.692088 10.097737 10.463878 40 H 8.749815 8.494404 9.958593 10.255902 10.770373 41 H 9.574648 9.024104 10.663365 11.103077 11.425436 42 H 8.192257 7.773971 9.506566 9.964943 10.195091 16 17 18 19 20 16 H 0.000000 17 C 3.729641 0.000000 18 H 3.518973 1.095420 0.000000 19 H 4.194065 1.093318 1.768400 0.000000 20 C 4.960094 1.520678 2.181253 2.167695 0.000000 21 H 4.967315 2.179368 2.545513 3.086706 1.093904 22 H 5.751840 2.144987 2.504240 2.498898 1.095196 23 H 5.447336 2.163847 3.085501 2.505766 1.092547 24 O 4.215823 3.605941 4.222137 2.953727 4.729961 25 C 3.701752 4.044337 4.308437 3.475365 5.424358 26 H 2.725758 3.406359 3.491602 3.070862 4.878836 27 H 4.478126 4.386017 4.543327 3.638771 5.756634 28 C 5.673912 4.598324 5.285833 3.736883 5.510359 29 H 6.141166 4.970059 5.805298 4.210102 5.665484 30 H 6.054243 5.492176 6.071022 4.637208 6.517548 31 C 6.344426 4.467516 5.094812 3.425678 5.228185 32 H 7.411988 5.490951 6.135981 4.443966 6.122092 33 H 6.292897 3.840131 4.578365 2.827311 4.357398 34 H 6.179209 4.443961 4.849227 3.372172 5.373379 35 C 4.092094 5.371473 5.622727 4.918904 6.734013 36 H 4.161463 5.900370 5.960805 5.498460 7.347047 37 H 3.723998 5.414214 5.732224 5.138627 6.701101 38 H 5.160449 6.105544 6.453989 5.524166 7.393266 39 C 9.705322 7.523251 8.614177 7.224659 7.016651 40 H 10.037085 7.502346 8.569547 7.141663 6.898803 41 H 10.623740 8.583913 9.676562 8.261137 8.111103 42 H 9.602671 7.446817 8.530625 7.306269 6.796783 21 22 23 24 25 21 H 0.000000 22 H 1.766005 0.000000 23 H 1.778780 1.776487 0.000000 24 O 5.508605 5.322688 4.578603 0.000000 25 C 6.118736 5.961537 5.530707 1.456046 0.000000 26 H 5.450931 5.450471 5.160431 2.037905 1.093559 27 H 6.547533 6.109981 5.920827 2.072344 1.095170 28 C 6.420346 5.941733 5.189573 1.463600 2.461225 29 H 6.537012 6.173458 5.147039 2.055679 3.300922 30 H 7.405751 6.943457 6.252269 2.076973 2.520863 31 C 6.261142 5.381718 4.968432 2.459799 3.255743 32 H 7.177332 6.198268 5.769829 3.398801 4.174093 33 H 5.417941 4.460995 4.022433 2.736440 3.744667 34 H 6.396289 5.421539 5.331704 2.749152 3.061634 35 C 7.333715 7.369618 6.776710 2.472000 1.520387 36 H 7.897528 7.935633 7.521352 3.404969 2.147232 37 H 7.182864 7.466657 6.689498 2.734790 2.163526 38 H 8.074746 7.990620 7.319777 2.777843 2.176710 39 C 7.558941 7.437341 5.936631 6.846611 8.300203 40 H 7.506820 7.161563 5.834793 7.061608 8.511111 41 H 8.643980 8.534768 7.031877 7.670712 9.111275 42 H 7.194494 7.271409 5.706068 7.178750 8.621026 26 27 28 29 30 26 H 0.000000 27 H 1.767543 0.000000 28 C 3.313653 2.554779 0.000000 29 H 4.079836 3.588742 1.090865 0.000000 30 H 3.563928 2.471754 1.093689 1.766653 0.000000 31 C 3.916223 2.917414 1.518464 2.167540 2.181268 32 H 4.935000 3.754556 2.145630 2.510886 2.504471 33 H 4.171408 3.566913 2.159245 2.491040 3.082779 34 H 3.636437 2.403974 2.181085 3.088252 2.557763 35 C 2.171147 2.183365 3.219717 3.851464 2.845760 36 H 2.504249 2.512979 4.157819 4.886110 3.703980 37 H 2.512244 3.087119 3.669542 4.052819 3.459719 38 H 3.087562 2.543641 3.015163 3.568762 2.320667 39 C 8.679859 8.726269 6.360855 5.400345 7.131418 40 H 8.882596 8.821013 6.488550 5.620999 7.303757 41 H 9.558665 9.535653 7.091339 6.080246 7.761868 42 H 8.878493 9.130323 6.900641 5.972777 7.736446 31 32 33 34 35 31 C 0.000000 32 H 1.094894 0.000000 33 H 1.093596 1.770242 0.000000 34 H 1.094918 1.768901 1.782756 0.000000 35 C 4.355881 5.091915 4.989018 4.266415 0.000000 36 H 5.123586 5.853951 5.792686 4.834474 1.095233 37 H 4.956972 5.725748 5.444519 5.029699 1.093351 38 H 4.231351 4.761303 5.019264 4.244549 1.094015 39 C 6.525027 6.460955 5.935796 7.575440 8.918110 40 H 6.393946 6.253927 5.723398 7.407418 9.271945 41 H 7.315120 7.144337 6.818478 8.389626 9.617788 42 H 7.106357 7.180030 6.427594 8.118179 9.261113 36 37 38 39 40 36 H 0.000000 37 H 1.778156 0.000000 38 H 1.768178 1.777346 0.000000 39 C 10.000367 8.701860 8.763321 0.000000 40 H 10.333486 9.165226 9.123155 1.100134 0.000000 41 H 10.709839 9.384271 9.373344 1.099443 1.756578 42 H 10.331614 8.951789 9.218171 1.098965 1.754242 41 42 41 H 0.000000 42 H 1.759175 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 0.457445 -0.066577 -0.576148 2 12 0 -3.954548 -0.317110 -0.482394 3 17 0 -1.538140 -1.191185 0.029152 4 17 0 1.204848 0.514770 -2.682596 5 6 0 -3.694872 1.783729 -0.744557 6 1 0 -4.528159 2.185214 -1.340955 7 1 0 -3.708577 2.368998 0.188609 8 1 0 -2.783860 2.085006 -1.284413 9 8 0 1.976476 -1.218393 0.171901 10 6 0 3.040586 -1.747229 -0.679501 11 1 0 3.185932 -2.800401 -0.422648 12 1 0 2.654817 -1.682070 -1.698005 13 6 0 4.319604 -0.940155 -0.539103 14 1 0 4.694451 -0.933439 0.489424 15 1 0 5.096008 -1.379397 -1.173879 16 1 0 4.158907 0.089154 -0.870897 17 6 0 1.962963 -1.726854 1.535379 18 1 0 2.994778 -1.736495 1.903086 19 1 0 1.410107 -0.979651 2.111039 20 6 0 1.307197 -3.094397 1.646103 21 1 0 1.849839 -3.854311 1.076281 22 1 0 1.305840 -3.406939 2.695755 23 1 0 0.274160 -3.057686 1.292343 24 8 0 0.520248 1.480868 0.740454 25 6 0 1.739469 2.260864 0.899121 26 1 0 2.556673 1.542862 0.787215 27 1 0 1.764856 2.637122 1.927315 28 6 0 -0.662242 2.045730 1.392201 29 1 0 -1.518359 1.740789 0.788825 30 1 0 -0.583602 3.135289 1.338973 31 6 0 -0.789915 1.548358 2.821206 32 1 0 -1.677395 1.994486 3.281795 33 1 0 -0.911010 0.461620 2.838248 34 1 0 0.076633 1.821825 3.432069 35 6 0 1.844941 3.380506 -0.124038 36 1 0 2.789147 3.915952 0.021931 37 1 0 1.824259 2.977919 -1.140361 38 1 0 1.031440 4.104118 -0.016942 39 6 0 -5.320271 -1.924780 -0.339358 40 1 0 -5.474218 -2.251564 0.699779 41 1 0 -6.316994 -1.671219 -0.727979 42 1 0 -4.993013 -2.818304 -0.889124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3657803 0.2115385 0.1889249 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 969.6206861961 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= 8711 LenP2D= 23385. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.44D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001751 -0.000033 0.000136 Ang= 0.20 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977364252 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8711 LenP2D= 23385. 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 0.000276212 -0.000082524 -0.000303977 2 12 -0.000084907 0.000074066 -0.000101652 3 17 -0.000136036 -0.000051371 0.000062840 4 17 -0.000090749 0.000061013 0.000028159 5 6 0.000371838 0.000034595 0.000157382 6 1 -0.000080109 0.000014233 0.000010390 7 1 -0.000073642 -0.000074052 -0.000036385 8 1 -0.000002355 0.000017613 -0.000110975 9 8 0.000048281 -0.000180137 0.000212398 10 6 0.000037789 0.000073130 -0.000127779 11 1 -0.000006971 -0.000021240 0.000024259 12 1 0.000008520 0.000007675 0.000005150 13 6 -0.000022317 -0.000021177 0.000050825 14 1 0.000009121 0.000008667 0.000003462 15 1 -0.000019064 0.000005073 -0.000011139 16 1 0.000000336 -0.000009808 -0.000007558 17 6 0.000017498 -0.000022653 -0.000153960 18 1 0.000031977 -0.000002816 0.000048580 19 1 -0.000008695 -0.000001833 -0.000010849 20 6 -0.000013733 -0.000025540 0.000115847 21 1 -0.000020161 0.000002008 -0.000022448 22 1 0.000009784 0.000010137 0.000003642 23 1 -0.000008184 0.000021812 -0.000007176 24 8 -0.000244459 -0.000102635 -0.000083641 25 6 0.000055819 0.000291040 0.000186110 26 1 0.000035914 -0.000023398 0.000006387 27 1 -0.000002091 0.000003001 -0.000018254 28 6 0.000088846 0.000076263 -0.000067546 29 1 -0.000221869 -0.000040012 0.000189960 30 1 0.000041873 -0.000028653 -0.000027988 31 6 0.000031928 0.000010924 -0.000060112 32 1 -0.000023883 -0.000007447 -0.000005647 33 1 -0.000007145 -0.000006507 0.000008922 34 1 -0.000014880 -0.000024934 0.000024722 35 6 0.000010822 -0.000052015 -0.000019406 36 1 0.000000042 0.000028807 -0.000037543 37 1 -0.000022061 0.000016066 -0.000018069 38 1 -0.000023999 0.000012715 0.000022171 39 6 0.000145360 0.000141040 0.000006933 40 1 -0.000038897 -0.000045740 0.000029755 41 1 -0.000013858 -0.000065064 -0.000032373 42 1 -0.000041894 -0.000020323 0.000066578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371838 RMS 0.000087642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297847 RMS 0.000060644 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= -1.34D-05 DEPred=-1.43D-06 R= 9.39D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.7089D+00 4.0798D-01 Trust test= 9.39D+00 RLast= 1.36D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00021 0.00179 0.00405 0.00463 0.00494 Eigenvalues --- 0.00504 0.00557 0.00686 0.00776 0.00855 Eigenvalues --- 0.00972 0.00989 0.01088 0.01166 0.01274 Eigenvalues --- 0.01939 0.02326 0.03142 0.03799 0.03975 Eigenvalues --- 0.04401 0.04584 0.04698 0.04938 0.05341 Eigenvalues --- 0.05352 0.05421 0.05438 0.05517 0.05542 Eigenvalues --- 0.05580 0.05626 0.05823 0.05850 0.05865 Eigenvalues --- 0.05888 0.06148 0.07441 0.07888 0.08138 Eigenvalues --- 0.08926 0.09202 0.09489 0.09691 0.09750 Eigenvalues --- 0.10537 0.11139 0.11160 0.11510 0.11934 Eigenvalues --- 0.12840 0.12904 0.13017 0.13092 0.13442 Eigenvalues --- 0.13755 0.14038 0.14397 0.15009 0.15686 Eigenvalues --- 0.15874 0.15973 0.15994 0.16001 0.16005 Eigenvalues --- 0.16005 0.16021 0.16028 0.16048 0.16073 Eigenvalues --- 0.16173 0.16232 0.16468 0.16668 0.18868 Eigenvalues --- 0.20759 0.21602 0.22204 0.22348 0.23075 Eigenvalues --- 0.23978 0.24851 0.25851 0.28768 0.29047 Eigenvalues --- 0.30436 0.30485 0.30772 0.31052 0.31538 Eigenvalues --- 0.33266 0.33670 0.33690 0.33728 0.33791 Eigenvalues --- 0.34192 0.34197 0.34233 0.34250 0.34263 Eigenvalues --- 0.34270 0.34272 0.34299 0.34324 0.34346 Eigenvalues --- 0.34366 0.34384 0.34393 0.34417 0.34444 Eigenvalues --- 0.34452 0.34503 0.34573 0.34651 0.36150 Eigenvalues --- 0.36615 0.36898 0.38453 0.40818 1.83642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.70530066D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00289 0.24424 -1.80355 -0.41879 0.97521 Iteration 1 RMS(Cart)= 0.03407543 RMS(Int)= 0.00187220 Iteration 2 RMS(Cart)= 0.00198916 RMS(Int)= 0.00001323 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00001228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47729 -0.00012 0.00454 -0.00196 0.00258 4.47987 R2 4.36428 0.00003 0.00141 -0.00048 0.00092 4.36521 R3 3.86989 0.00000 -0.00307 0.00105 -0.00202 3.86786 R4 3.84129 0.00015 -0.00204 0.00119 -0.00086 3.84044 R5 4.03078 -0.00005 -0.00064 0.00016 -0.00048 4.03031 R6 3.99545 0.00000 -0.00012 -0.00003 -0.00015 3.99529 R7 2.07977 -0.00006 -0.00034 -0.00010 -0.00044 2.07933 R8 2.08173 0.00000 -0.00034 0.00013 -0.00021 2.08152 R9 2.08055 0.00000 -0.00008 0.00010 0.00000 2.08055 R10 4.45269 0.00008 -0.00751 -0.00558 -0.01309 4.43959 R11 4.63592 0.00004 0.00345 0.00032 0.00378 4.63970 R12 2.76242 -0.00007 -0.00026 0.00001 -0.00024 2.76217 R13 2.75005 0.00006 0.00136 -0.00016 0.00121 2.75125 R14 2.06687 0.00001 -0.00002 0.00002 0.00000 2.06687 R15 2.06181 0.00000 0.00009 -0.00003 0.00006 2.06186 R16 2.87025 0.00002 0.00007 0.00006 0.00013 2.87038 R17 2.06873 0.00000 -0.00008 0.00001 -0.00007 2.06866 R18 2.06895 0.00000 0.00004 -0.00003 0.00001 2.06896 R19 2.06611 -0.00001 0.00000 0.00001 0.00000 2.06611 R20 2.07004 -0.00004 -0.00024 0.00000 -0.00023 2.06981 R21 2.06607 0.00000 -0.00013 0.00004 -0.00009 2.06598 R22 2.87367 -0.00007 -0.00035 0.00005 -0.00031 2.87336 R23 2.06718 -0.00001 -0.00009 -0.00001 -0.00011 2.06707 R24 2.06962 0.00000 0.00002 0.00002 0.00003 2.06965 R25 2.06462 -0.00001 -0.00001 -0.00001 -0.00003 2.06459 R26 2.75153 0.00013 0.00200 -0.00028 0.00172 2.75325 R27 2.76580 0.00005 -0.00071 0.00008 -0.00063 2.76518 R28 2.06653 -0.00001 -0.00034 0.00010 -0.00024 2.06629 R29 2.06957 0.00001 -0.00002 0.00001 -0.00001 2.06956 R30 2.87312 -0.00003 -0.00031 0.00005 -0.00027 2.87285 R31 2.06144 0.00000 -0.00003 -0.00001 -0.00004 2.06140 R32 2.06677 -0.00003 -0.00011 -0.00001 -0.00012 2.06665 R33 2.86948 0.00001 0.00016 0.00003 0.00020 2.86968 R34 2.06905 -0.00002 -0.00008 0.00000 -0.00008 2.06897 R35 2.06660 0.00000 -0.00001 0.00002 0.00002 2.06661 R36 2.06909 0.00000 -0.00006 -0.00001 -0.00007 2.06903 R37 2.06969 0.00000 0.00016 -0.00005 0.00012 2.06981 R38 2.06613 -0.00002 -0.00013 0.00002 -0.00011 2.06603 R39 2.06739 -0.00001 -0.00026 0.00009 -0.00017 2.06722 R40 2.07895 -0.00002 -0.00003 -0.00014 -0.00017 2.07878 R41 2.07765 -0.00003 -0.00033 -0.00001 -0.00034 2.07731 R42 2.07674 0.00005 0.00026 0.00020 0.00045 2.07720 A1 2.24603 0.00010 -0.00441 0.00115 -0.00326 2.24277 A2 1.83846 -0.00021 0.00145 -0.00009 0.00137 1.83983 A3 1.79455 0.00017 0.00345 -0.00125 0.00220 1.79675 A4 1.80771 -0.00009 0.00018 0.00000 0.00017 1.80788 A5 1.97049 -0.00021 -0.00149 0.00031 -0.00118 1.96931 A6 1.74027 0.00030 0.00264 -0.00047 0.00216 1.74243 A7 2.56051 0.00007 0.00263 0.00030 0.00292 2.56344 A8 1.91105 0.00005 0.00232 0.00091 0.00322 1.91427 A9 2.00165 -0.00002 -0.00210 -0.00008 -0.00216 1.99950 A10 2.01587 -0.00004 -0.00070 -0.00120 -0.00190 2.01397 A11 1.82948 0.00006 0.00161 0.00013 0.00173 1.83121 A12 1.83481 0.00001 0.00076 0.00024 0.00100 1.83582 A13 1.85488 -0.00005 -0.00147 0.00014 -0.00137 1.85351 A14 1.63341 0.00007 0.00738 0.00212 0.00952 1.64293 A15 1.54485 0.00008 0.00183 -0.00076 0.00104 1.54589 A16 2.13021 0.00012 0.00191 -0.00052 0.00139 2.13159 A17 2.13161 -0.00005 -0.00204 0.00014 -0.00189 2.12972 A18 2.01093 -0.00006 -0.00031 0.00007 -0.00023 2.01069 A19 1.88421 0.00000 0.00024 0.00017 0.00041 1.88462 A20 1.83870 -0.00002 -0.00030 -0.00018 -0.00048 1.83822 A21 1.94649 0.00005 0.00016 0.00018 0.00034 1.94683 A22 1.90045 0.00000 -0.00014 -0.00001 -0.00015 1.90030 A23 1.95848 -0.00002 0.00002 -0.00007 -0.00005 1.95843 A24 1.93082 -0.00001 0.00000 -0.00010 -0.00010 1.93072 A25 1.95891 -0.00001 0.00018 0.00003 0.00021 1.95913 A26 1.90751 0.00002 -0.00007 0.00006 -0.00001 1.90750 A27 1.92669 -0.00001 0.00009 0.00014 0.00023 1.92692 A28 1.88007 -0.00001 -0.00004 -0.00009 -0.00013 1.87994 A29 1.90675 0.00000 -0.00007 -0.00026 -0.00033 1.90642 A30 1.88176 0.00000 -0.00010 0.00012 0.00002 1.88178 A31 1.88476 -0.00002 -0.00071 0.00011 -0.00060 1.88416 A32 1.83302 0.00001 -0.00014 -0.00030 -0.00044 1.83258 A33 1.96756 -0.00001 -0.00016 0.00040 0.00024 1.96779 A34 1.88134 0.00000 0.00032 -0.00008 0.00024 1.88159 A35 1.95394 0.00002 0.00051 -0.00014 0.00037 1.95431 A36 1.93714 0.00001 0.00015 -0.00002 0.00013 1.93727 A37 1.95291 0.00002 0.00039 0.00014 0.00053 1.95344 A38 1.90388 -0.00002 -0.00038 -0.00017 -0.00055 1.90333 A39 1.93259 -0.00002 -0.00025 0.00022 -0.00003 1.93256 A40 1.87718 0.00000 -0.00013 -0.00010 -0.00023 1.87695 A41 1.90045 0.00002 0.00052 0.00005 0.00057 1.90102 A42 1.89520 0.00000 -0.00016 -0.00015 -0.00031 1.89489 A43 2.09932 0.00021 -0.00281 -0.00001 -0.00281 2.09651 A44 2.16189 -0.00003 0.00143 0.00013 0.00155 2.16344 A45 2.00562 -0.00019 -0.00010 -0.00020 -0.00030 2.00532 A46 1.83679 -0.00006 -0.00102 -0.00021 -0.00122 1.83557 A47 1.88153 -0.00005 -0.00113 0.00040 -0.00073 1.88080 A48 1.95978 0.00013 0.00113 0.00000 0.00113 1.96091 A49 1.88003 0.00002 0.00085 -0.00026 0.00059 1.88061 A50 1.94208 -0.00003 0.00042 -0.00024 0.00018 1.94225 A51 1.95756 -0.00002 -0.00032 0.00028 -0.00004 1.95752 A52 1.85446 0.00010 0.00025 -0.00006 0.00019 1.85466 A53 1.88044 0.00005 0.00087 -0.00006 0.00081 1.88125 A54 1.93969 -0.00015 -0.00019 -0.00019 -0.00038 1.93931 A55 1.88388 -0.00011 -0.00038 0.00001 -0.00037 1.88351 A56 1.94226 0.00008 -0.00071 0.00025 -0.00047 1.94179 A57 1.95860 0.00003 0.00020 0.00003 0.00024 1.95884 A58 0.74927 -0.00002 -0.00030 0.00047 0.00016 0.74943 A59 2.49124 -0.00001 -0.00184 -0.00207 -0.00390 2.48734 A60 2.55542 0.00000 0.00292 0.00326 0.00609 2.56151 A61 1.90771 0.00003 0.00016 0.00013 0.00029 1.90800 A62 1.92780 -0.00001 -0.00052 0.00008 -0.00044 1.92736 A63 1.95701 -0.00005 0.00015 -0.00018 -0.00002 1.95699 A64 1.88451 0.00000 0.00014 0.00009 0.00023 1.88474 A65 1.88078 0.00001 0.00030 0.00001 0.00031 1.88109 A66 1.90407 0.00001 -0.00021 -0.00013 -0.00034 1.90373 A67 1.90725 -0.00004 -0.00109 0.00011 -0.00098 1.90627 A68 1.93165 0.00000 0.00071 -0.00010 0.00061 1.93227 A69 1.94940 0.00005 0.00051 0.00005 0.00056 1.94996 A70 1.89675 0.00002 -0.00063 0.00032 -0.00031 1.89644 A71 1.88036 -0.00002 -0.00058 -0.00002 -0.00060 1.87976 A72 1.89703 -0.00001 0.00103 -0.00035 0.00067 1.89770 A73 1.96076 0.00001 -0.00326 0.00182 -0.00145 1.95931 A74 1.96743 0.00014 0.00476 -0.00053 0.00422 1.97165 A75 1.97364 -0.00013 -0.00154 -0.00118 -0.00273 1.97091 A76 1.84992 0.00000 0.00161 0.00039 0.00200 1.85192 A77 1.84697 0.00000 -0.00108 -0.00021 -0.00130 1.84568 A78 1.85527 -0.00002 -0.00050 -0.00027 -0.00077 1.85450 D1 2.15358 -0.00010 -0.00685 0.00004 -0.00682 2.14677 D2 -0.82576 -0.00010 -0.00360 0.00237 -0.00124 -0.82700 D3 -0.23993 -0.00003 -0.00253 -0.00131 -0.00383 -0.24376 D4 3.06390 -0.00003 0.00072 0.00102 0.00175 3.06565 D5 -2.27464 0.00012 -0.00192 -0.00147 -0.00338 -2.27802 D6 1.02920 0.00013 0.00133 0.00086 0.00219 1.03139 D7 2.91144 -0.00002 0.00564 0.00104 0.00668 2.91811 D8 -0.43355 -0.00007 -0.00327 0.00051 -0.00277 -0.43631 D9 -0.88680 0.00010 0.00139 0.00173 0.00311 -0.88369 D10 2.05140 0.00005 -0.00753 0.00120 -0.00633 2.04507 D11 1.02111 0.00007 0.00243 0.00159 0.00402 1.02513 D12 -2.32387 0.00003 -0.00649 0.00106 -0.00543 -2.32930 D13 -0.50054 -0.00001 0.01503 0.01023 0.02526 -0.47528 D14 1.54982 0.00009 0.01736 0.01097 0.02834 1.57816 D15 -2.56696 -0.00003 0.01282 0.01005 0.02285 -2.54410 D16 -1.78501 -0.00011 -0.09195 -0.04354 -0.13549 -1.92050 D17 0.30373 0.00000 -0.08880 -0.04212 -0.13092 0.17281 D18 2.40883 -0.00002 -0.08707 -0.04374 -0.13081 2.27801 D19 1.34064 -0.00003 0.00174 -0.00058 0.00117 1.34181 D20 -2.84634 0.00006 0.00451 0.00059 0.00511 -2.84122 D21 -0.90890 0.00008 0.00544 0.00096 0.00641 -0.90250 D22 -1.38340 0.00003 -0.00376 -0.00163 -0.00537 -1.38877 D23 2.79152 -0.00002 -0.00680 -0.00223 -0.00901 2.78251 D24 0.85783 -0.00007 -0.00833 -0.00252 -0.01081 0.84701 D25 0.52237 -0.00002 -0.00247 -0.00076 -0.00322 0.51915 D26 2.74551 -0.00003 0.00265 0.00586 0.00851 2.75402 D27 -0.52176 0.00002 0.00279 0.00082 0.00365 -0.51811 D28 -2.60859 0.00008 0.00761 0.00536 0.01302 -2.59557 D29 -2.34261 0.00001 0.00645 0.00428 0.01073 -2.33188 D30 -0.31416 0.00000 0.00626 0.00426 0.01052 -0.30364 D31 1.78138 0.00001 0.00616 0.00413 0.01029 1.79167 D32 0.64720 0.00000 0.00324 0.00211 0.00535 0.65255 D33 2.67565 0.00000 0.00305 0.00209 0.00513 2.68079 D34 -1.51199 0.00000 0.00295 0.00196 0.00491 -1.50709 D35 -2.53559 0.00002 -0.00128 -0.00047 -0.00175 -2.53733 D36 -0.53155 0.00001 -0.00129 -0.00066 -0.00195 -0.53350 D37 1.57976 0.00002 -0.00130 -0.00065 -0.00194 1.57782 D38 0.75792 0.00000 0.00157 0.00176 0.00332 0.76124 D39 2.76195 0.00000 0.00155 0.00157 0.00312 2.76507 D40 -1.40992 0.00001 0.00155 0.00158 0.00312 -1.40679 D41 1.03576 -0.00001 0.00122 -0.00091 0.00031 1.03607 D42 3.12038 -0.00001 0.00123 -0.00096 0.00027 3.12065 D43 -1.09594 0.00000 0.00113 -0.00070 0.00043 -1.09552 D44 -1.08079 -0.00002 0.00079 -0.00121 -0.00043 -1.08121 D45 1.00383 -0.00002 0.00080 -0.00127 -0.00047 1.00337 D46 3.07070 -0.00001 0.00069 -0.00101 -0.00032 3.07039 D47 3.07615 0.00000 0.00095 -0.00108 -0.00013 3.07602 D48 -1.12242 0.00000 0.00096 -0.00113 -0.00017 -1.12259 D49 0.94445 0.00001 0.00085 -0.00087 -0.00002 0.94443 D50 1.09232 0.00000 0.00324 0.00075 0.00400 1.09632 D51 -3.11600 0.00000 0.00308 0.00060 0.00368 -3.11232 D52 -1.03132 -0.00002 0.00248 0.00044 0.00292 -1.02840 D53 -1.03696 0.00003 0.00392 0.00041 0.00434 -1.03262 D54 1.03791 0.00003 0.00376 0.00026 0.00402 1.04193 D55 3.12259 0.00000 0.00316 0.00010 0.00326 3.12585 D56 -3.14006 0.00002 0.00306 0.00062 0.00369 -3.13638 D57 -1.06520 0.00001 0.00290 0.00047 0.00336 -1.06183 D58 1.01948 -0.00001 0.00230 0.00031 0.00261 1.02209 D59 -0.62522 -0.00003 0.00047 -0.00167 -0.00118 -0.62640 D60 -2.62812 -0.00001 0.00049 -0.00145 -0.00094 -2.62905 D61 1.49016 -0.00003 0.00096 -0.00210 -0.00111 1.48904 D62 2.70237 0.00000 0.00843 -0.00121 0.00720 2.70957 D63 0.69948 0.00002 0.00846 -0.00100 0.00744 0.70692 D64 -1.46543 0.00000 0.00893 -0.00164 0.00727 -1.45817 D65 -0.34091 -0.00012 0.00689 0.00072 0.00763 -0.33328 D66 -2.35632 -0.00006 0.00679 0.00076 0.00757 -2.34875 D67 1.77447 -0.00004 0.00607 0.00088 0.00697 1.78144 D68 2.60715 -0.00012 -0.00186 0.00023 -0.00165 2.60550 D69 0.59174 -0.00007 -0.00196 0.00027 -0.00171 0.59003 D70 -1.56066 -0.00004 -0.00268 0.00039 -0.00231 -1.56297 D71 -3.11462 -0.00001 -0.00031 -0.00095 -0.00127 -3.11589 D72 -1.02648 -0.00001 -0.00135 -0.00055 -0.00190 -1.02838 D73 1.08973 0.00001 0.00080 -0.00103 -0.00023 1.08950 D74 -1.06082 -0.00002 -0.00058 -0.00138 -0.00196 -1.06278 D75 1.02732 -0.00002 -0.00162 -0.00097 -0.00258 1.02473 D76 -3.13966 0.00000 0.00053 -0.00145 -0.00092 -3.14058 D77 1.04654 -0.00002 0.00058 -0.00168 -0.00111 1.04543 D78 3.13468 -0.00002 -0.00046 -0.00128 -0.00173 3.13295 D79 -1.03230 0.00000 0.00169 -0.00176 -0.00007 -1.03236 D80 -2.66959 -0.00005 -0.02008 -0.01104 -0.03114 -2.70073 D81 -1.30683 -0.00011 -0.02026 -0.00933 -0.02957 -1.33640 D82 -0.65652 0.00001 -0.01913 -0.01113 -0.03028 -0.68680 D83 0.70624 -0.00006 -0.01930 -0.00942 -0.02870 0.67754 D84 1.49986 0.00002 -0.01960 -0.01092 -0.03054 1.46933 D85 2.86262 -0.00005 -0.01977 -0.00921 -0.02896 2.83366 D86 3.13375 -0.00004 -0.00015 -0.00027 -0.00042 3.13334 D87 -1.07840 -0.00003 -0.00019 -0.00003 -0.00022 -1.07863 D88 1.04933 -0.00005 -0.00073 -0.00026 -0.00098 1.04834 D89 -1.08637 0.00004 -0.00042 -0.00031 -0.00072 -1.08709 D90 0.98466 0.00006 -0.00046 -0.00006 -0.00053 0.98413 D91 3.11239 0.00003 -0.00100 -0.00029 -0.00129 3.11110 D92 1.02682 -0.00002 -0.00127 -0.00009 -0.00136 1.02546 D93 3.09784 -0.00001 -0.00132 0.00015 -0.00117 3.09668 D94 -1.05761 -0.00003 -0.00185 -0.00007 -0.00193 -1.05954 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.232882 0.001800 NO RMS Displacement 0.034314 0.001200 NO Predicted change in Energy=-1.709113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.468260 -0.292571 0.906213 2 12 0 3.812586 -0.460271 -0.214462 3 17 0 1.295262 -1.155221 -0.422618 4 17 0 -0.726261 -0.400277 3.199201 5 6 0 3.744676 1.462720 0.705375 6 1 0 4.711842 1.679212 1.183346 7 1 0 3.579894 2.298652 0.007269 8 1 0 2.995990 1.577698 1.504374 9 8 0 -2.170904 -1.173425 0.188978 10 6 0 -3.060746 -1.956342 1.044388 11 1 0 -3.305784 -2.883270 0.518053 12 1 0 -2.470484 -2.198405 1.929531 13 6 0 -4.301543 -1.168569 1.427808 14 1 0 -4.879914 -0.854567 0.553031 15 1 0 -4.950220 -1.795025 2.048661 16 1 0 -4.027477 -0.287054 2.013650 17 6 0 -2.467043 -1.235323 -1.235141 18 1 0 -3.551475 -1.143725 -1.358793 19 1 0 -2.005343 -0.339705 -1.659335 20 6 0 -1.923439 -2.492957 -1.894550 21 1 0 -2.379512 -3.398777 -1.484683 22 1 0 -2.152983 -2.463147 -2.965024 23 1 0 -0.839535 -2.555795 -1.772768 24 8 0 -0.714044 1.586577 0.172374 25 6 0 -1.892501 2.363858 0.532654 26 1 0 -2.706940 1.636883 0.594197 27 1 0 -2.112394 3.042039 -0.298671 28 6 0 0.338119 2.342450 -0.507893 29 1 0 1.281726 1.871817 -0.228516 30 1 0 0.335543 3.358002 -0.102101 31 6 0 0.138458 2.324650 -2.013173 32 1 0 0.934914 2.904259 -2.491092 33 1 0 0.191437 1.300566 -2.393192 34 1 0 -0.819158 2.766418 -2.307421 35 6 0 -1.715421 3.106722 1.847167 36 1 0 -2.636924 3.650645 2.080939 37 1 0 -1.505846 2.407611 2.661177 38 1 0 -0.902695 3.836962 1.793288 39 6 0 5.011940 -1.952728 -1.111146 40 1 0 4.828988 -2.040488 -2.192312 41 1 0 6.088778 -1.762698 -0.998487 42 1 0 4.831110 -2.954199 -0.695688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.428282 0.000000 3 Cl 2.370647 2.619772 0.000000 4 Cl 2.309969 5.679597 4.215930 0.000000 5 C 4.568392 2.132746 3.758405 5.447862 0.000000 6 H 5.549612 2.709228 4.720821 6.161243 1.100335 7 H 4.889794 2.777582 4.163362 6.001301 1.101493 8 H 3.982051 2.788287 3.751616 4.543123 1.100978 9 O 2.046784 6.039330 3.519757 3.427272 6.496923 10 C 3.083538 7.146021 4.665695 3.537566 7.623560 11 H 3.861856 7.555045 5.004063 4.473002 8.284425 12 H 2.947590 6.862564 4.560886 2.808494 7.316461 13 C 3.966547 8.308901 5.894785 4.063342 8.496307 14 H 4.461307 8.735220 6.259000 4.945849 8.931773 15 H 4.863180 9.148228 6.747045 4.594660 9.381819 16 H 3.727529 8.152366 5.917826 3.509470 8.073391 17 C 3.077225 6.409075 3.849877 4.836426 7.044891 18 H 3.919302 7.483716 4.936337 5.413858 8.017990 19 H 2.991133 5.995873 3.617807 5.024449 6.473276 20 C 3.847534 6.313200 3.783670 5.635499 7.384749 21 H 4.360939 6.970679 4.434579 5.801983 8.120110 22 H 4.747228 6.867687 4.479386 6.654971 7.979138 23 H 3.526608 5.334957 2.888229 5.420291 6.580626 24 O 2.032271 4.982932 3.450911 3.620693 4.492172 25 C 3.037206 6.409517 4.843377 4.013855 5.711361 26 H 2.971840 6.896101 4.984715 3.854758 6.454924 27 H 3.908266 6.883215 5.407816 5.099609 6.148790 28 C 3.097302 4.473619 3.627272 4.732653 3.721635 29 H 3.005767 3.441524 3.033286 4.576425 2.665639 30 H 3.871625 5.165430 4.625255 5.113774 3.983252 31 C 3.967463 4.948774 3.997194 5.944897 4.597633 32 H 4.871375 4.978364 4.570319 6.786670 4.493350 33 H 3.722816 4.578224 3.336537 5.916916 4.717299 34 H 4.450616 6.020387 4.837614 6.352910 5.621845 35 C 3.741122 6.894390 5.690369 3.886577 5.815418 36 H 4.651025 7.985279 6.695240 4.616397 6.885057 37 H 3.383410 6.691768 5.481767 2.963352 5.682073 38 H 4.246018 6.688134 5.887542 4.467875 5.330913 39 C 6.071116 2.114218 3.863131 7.342760 4.070747 40 H 6.380981 2.728013 4.050029 7.913248 4.673841 41 H 6.984548 2.737163 4.866050 8.119207 4.336044 42 H 6.142774 2.736540 3.976570 7.251003 4.759463 6 7 8 9 10 6 H 0.000000 7 H 1.745901 0.000000 8 H 1.748575 1.761262 0.000000 9 O 7.516548 6.720120 5.999644 0.000000 10 C 8.581940 7.954790 7.027451 1.461679 0.000000 11 H 9.248848 8.632831 7.783663 2.078416 1.093741 12 H 8.196250 7.779825 6.657480 2.042023 1.091092 13 C 9.455725 8.726775 7.797553 2.464620 1.518939 14 H 9.940780 9.044832 8.297639 2.751898 2.182822 15 H 10.304104 9.679273 8.649495 3.401383 2.145856 16 H 8.996183 8.281518 7.284624 2.749900 2.158833 17 C 8.116649 7.113228 6.727760 1.455900 2.463454 18 H 9.094716 8.035703 7.646775 2.074236 2.583881 19 H 7.568186 6.397919 6.220837 2.034394 3.322275 20 C 8.420653 7.540763 7.233512 2.478607 3.196683 21 H 9.120946 8.378612 7.911750 2.792284 2.990134 22 H 9.027400 8.023412 7.925646 3.407555 4.142013 23 H 7.582327 6.801877 6.522014 2.744436 3.637236 24 O 5.520045 4.355711 3.941910 3.120950 4.338167 25 C 6.671543 5.497944 5.045753 3.564827 4.504531 26 H 7.442259 6.348756 5.775408 2.889528 3.638560 27 H 7.115045 5.748771 5.611671 4.243980 5.261843 28 C 4.735993 3.282745 3.420284 4.375181 5.695742 29 H 3.714316 2.349331 2.455222 4.622603 5.927238 30 H 4.860320 3.414674 3.581651 5.186602 6.410263 31 C 5.616953 3.990782 4.593099 4.734886 6.157148 32 H 5.409938 3.688427 4.687382 5.784149 7.217365 33 H 5.776596 4.270835 4.809713 4.285894 5.744658 34 H 6.630191 4.992820 5.522516 4.856088 6.209976 35 C 6.617262 5.663794 4.965160 4.612669 5.299903 36 H 7.661370 6.691548 6.029863 5.202725 5.717724 37 H 6.432278 5.737582 4.721596 4.402033 4.906710 38 H 6.045737 5.064570 4.515250 5.411667 6.227391 39 C 4.306476 4.623401 4.834139 7.341040 8.355512 40 H 5.024437 5.022602 5.487863 7.444516 8.528260 41 H 4.301522 4.878586 5.194988 8.365384 9.376813 42 H 5.001350 5.445377 5.361533 7.278872 8.142786 11 12 13 14 15 11 H 0.000000 12 H 1.777368 0.000000 13 C 2.181602 2.159877 0.000000 14 H 2.568023 3.083181 1.094688 0.000000 15 H 2.496238 2.515154 1.094846 1.768138 0.000000 16 H 3.081880 2.466691 1.093340 1.783851 1.768236 17 C 2.548118 3.307974 3.234369 3.027289 4.154852 18 H 2.570783 3.618558 2.885890 2.345940 3.740510 19 H 3.591919 4.068302 3.935734 3.663714 4.953735 20 C 2.807824 3.874225 4.295049 4.173215 5.019704 21 H 2.265983 3.620225 4.141333 4.108199 4.654576 22 H 3.692869 4.911982 5.058578 4.732906 5.779962 23 H 3.381935 4.061372 4.914629 4.962679 5.663905 24 O 5.178430 4.527557 4.694368 4.843403 5.735928 25 C 5.434145 4.806201 4.368389 4.391276 5.379985 26 H 4.560285 4.067980 3.332901 3.306181 4.350376 27 H 6.099222 5.705731 5.049983 4.854699 6.079508 28 C 6.452810 5.869298 6.131938 6.210825 7.184790 29 H 6.649321 5.941629 6.569647 6.783052 7.580793 30 H 7.252402 6.547898 6.658306 6.736165 7.688873 31 C 6.737384 6.542898 6.614872 6.471235 7.704860 32 H 7.780358 7.561470 7.704946 7.563576 8.793602 33 H 6.181455 6.165594 6.394023 6.248474 7.466551 34 H 6.788637 6.732615 6.446942 6.146825 7.539754 35 C 6.338439 5.359224 5.014181 5.232649 5.876364 36 H 6.751447 5.853376 5.140269 5.259509 5.916732 37 H 5.985497 4.762479 4.703848 5.144941 5.468185 38 H 7.250005 6.237161 6.061442 6.274308 6.940242 39 C 8.526707 8.080392 9.685151 10.090798 10.452458 40 H 8.615735 8.384320 9.860635 10.159040 10.662036 41 H 9.581930 9.056715 10.686378 11.115040 11.451883 42 H 8.227226 7.795914 9.544792 10.013577 10.224947 16 17 18 19 20 16 H 0.000000 17 C 3.726770 0.000000 18 H 3.511955 1.095296 0.000000 19 H 4.193163 1.093270 1.768417 0.000000 20 C 4.956512 1.520516 2.181276 2.167609 0.000000 21 H 4.963562 2.179556 2.544525 3.086815 1.093848 22 H 5.747721 2.144453 2.505321 2.497124 1.095214 23 H 5.444916 2.163670 3.085439 2.506597 1.092533 24 O 4.228431 3.607939 4.224931 2.955194 4.730477 25 C 3.711981 4.050840 4.316585 3.482356 5.429635 26 H 2.731337 3.413737 3.501313 3.078562 4.885009 27 H 4.482994 4.393015 4.551422 3.646788 5.763568 28 C 5.686027 4.604160 5.292107 3.743206 5.515309 29 H 6.154321 4.972011 5.807828 4.212232 5.665687 30 H 6.066200 5.498810 6.078958 4.645187 6.523005 31 C 6.355416 4.479663 5.106217 3.438004 5.241644 32 H 7.423106 5.503350 6.147843 4.456482 6.136447 33 H 6.303969 3.852185 4.588457 2.838112 4.371746 34 H 6.187783 4.458615 4.863607 3.387485 5.389891 35 C 4.109871 5.377631 5.631658 4.925187 6.737962 36 H 4.176559 5.907447 5.971109 5.505582 7.352375 37 H 3.746883 5.419979 5.740797 5.144324 6.704074 38 H 5.178835 6.111190 6.462112 5.530007 7.396617 39 C 9.708237 7.514335 8.605108 7.221122 7.000361 40 H 9.960001 7.402468 8.469422 7.062918 6.774117 41 H 10.657819 8.575325 9.666821 8.244781 8.095173 42 H 9.639955 7.517219 8.601468 7.382498 6.875605 21 22 23 24 25 21 H 0.000000 22 H 1.765823 0.000000 23 H 1.779085 1.776290 0.000000 24 O 5.511205 5.321097 4.578053 0.000000 25 C 6.124932 5.966706 5.534138 1.456958 0.000000 26 H 5.457731 5.457579 5.164133 2.037670 1.093431 27 H 6.554548 6.117039 5.926962 2.072591 1.095164 28 C 6.426612 5.944481 5.194187 1.463269 2.461476 29 H 6.539250 6.170707 5.146670 2.055523 3.301091 30 H 7.411958 6.948012 6.256591 2.077238 2.520995 31 C 6.275117 5.392562 4.983273 2.459294 3.256926 32 H 7.192117 6.210376 5.785918 3.398441 4.174847 33 H 5.433139 4.470887 4.039721 2.735658 3.746193 34 H 6.412584 5.436900 5.349039 2.748173 3.062702 35 C 7.339194 7.373743 6.777551 2.473566 1.520246 36 H 7.904067 7.941939 7.523400 3.405945 2.146432 37 H 7.187878 7.469753 6.688739 2.737734 2.163799 38 H 8.079728 7.993505 7.320388 2.779781 2.176913 39 C 7.540832 7.418458 5.919560 6.852809 8.307002 40 H 7.369407 7.037304 5.707338 7.033672 8.485406 41 H 8.638581 8.502031 7.016412 7.672480 9.114476 42 H 7.267271 7.359930 5.785762 7.219482 8.660110 26 27 28 29 30 26 H 0.000000 27 H 1.767813 0.000000 28 C 3.314335 2.556993 0.000000 29 H 4.079401 3.590876 1.090844 0.000000 30 H 3.564237 2.476058 1.093627 1.766349 0.000000 31 C 3.920164 2.918989 1.518568 2.167284 2.181480 32 H 4.938456 3.756564 2.145896 2.511069 2.504477 33 H 4.175906 3.567546 2.159025 2.490157 3.082679 34 H 3.641285 2.404891 2.181133 3.088021 2.558660 35 C 2.171053 2.183207 3.216744 3.849200 2.840640 36 H 2.504105 2.511588 4.155034 4.884018 3.699575 37 H 2.511784 3.087248 3.667078 4.050674 3.453934 38 H 3.087631 2.543927 3.011415 3.566676 2.314116 39 C 8.681855 8.738646 6.376289 5.414857 7.147777 40 H 8.836170 8.809128 6.497332 5.634332 7.328283 41 H 9.563391 9.530711 7.082584 6.075385 7.754018 42 H 8.919868 9.182850 6.948146 6.008894 7.772153 31 32 33 34 35 31 C 0.000000 32 H 1.094849 0.000000 33 H 1.093604 1.770360 0.000000 34 H 1.094883 1.769040 1.782521 0.000000 35 C 4.353243 5.087805 4.987880 4.263765 0.000000 36 H 5.120816 5.849665 5.791402 4.831545 1.095294 37 H 4.955821 5.722748 5.445453 5.028643 1.093294 38 H 4.226136 4.754225 5.015680 4.238969 1.093927 39 C 6.546788 6.489739 5.955234 7.596256 8.922277 40 H 6.409960 6.301080 5.719255 7.417624 9.254213 41 H 7.289877 7.111306 6.790244 8.363359 9.628838 42 H 7.184915 7.261223 6.520055 8.200529 9.276742 36 37 38 39 40 36 H 0.000000 37 H 1.777962 0.000000 38 H 1.767769 1.777658 0.000000 39 C 10.004614 8.701982 8.771496 0.000000 40 H 10.314529 9.136305 9.125876 1.100043 0.000000 41 H 10.720309 9.405473 9.382478 1.099265 1.757685 42 H 10.349162 8.954025 9.229918 1.099204 1.753499 41 42 41 H 0.000000 42 H 1.758719 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 0.460335 -0.067905 -0.573437 2 12 0 -3.959536 -0.322300 -0.474923 3 17 0 -1.539411 -1.188402 0.031106 4 17 0 1.207676 0.502350 -2.683472 5 6 0 -3.714300 1.780963 -0.729376 6 1 0 -4.557811 2.184927 -1.309065 7 1 0 -3.712328 2.358501 0.208565 8 1 0 -2.812164 2.087784 -1.280885 9 8 0 1.977102 -1.217746 0.179298 10 6 0 3.038277 -1.757076 -0.668957 11 1 0 3.173411 -2.811420 -0.411345 12 1 0 2.655190 -1.688998 -1.688315 13 6 0 4.324554 -0.961835 -0.526625 14 1 0 4.697540 -0.957623 0.502553 15 1 0 5.098104 -1.408882 -1.159442 16 1 0 4.174363 0.068736 -0.859430 17 6 0 1.959866 -1.720292 1.545605 18 1 0 2.991161 -1.731242 1.914365 19 1 0 1.408571 -0.968495 2.116668 20 6 0 1.299587 -3.085029 1.661768 21 1 0 1.842401 -3.850520 1.099736 22 1 0 1.292642 -3.390472 2.713505 23 1 0 0.268115 -3.047279 1.303622 24 8 0 0.523185 1.487857 0.732617 25 6 0 1.743707 2.269684 0.880267 26 1 0 2.559546 1.549901 0.771126 27 1 0 1.772361 2.653947 1.905403 28 6 0 -0.658455 2.063084 1.376043 29 1 0 -1.514852 1.751807 0.776349 30 1 0 -0.578690 3.151739 1.309061 31 6 0 -0.787838 1.583641 2.811120 32 1 0 -1.674396 2.037250 3.266035 33 1 0 -0.911175 0.497427 2.841049 34 1 0 0.079323 1.862181 3.418753 35 6 0 1.846705 3.381178 -0.151779 36 1 0 2.791408 3.917325 -0.011234 37 1 0 1.824603 2.971210 -1.165056 38 1 0 1.034159 4.106271 -0.048409 39 6 0 -5.308897 -1.944841 -0.346454 40 1 0 -5.362457 -2.362831 0.669672 41 1 0 -6.337985 -1.669407 -0.617561 42 1 0 -5.032670 -2.784237 -1.000183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3651169 0.2115115 0.1885124 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 969.1673962547 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= 8704 LenP2D= 23370. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.43D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002813 -0.000083 0.000031 Ang= 0.32 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977379740 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= 8704 LenP2D= 23370. 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 0.000550622 -0.000206685 -0.000209718 2 12 0.000036880 -0.000044639 0.000045729 3 17 -0.000303705 0.000142273 0.000134570 4 17 -0.000099096 0.000048540 -0.000012764 5 6 0.000052356 0.000005612 0.000064372 6 1 -0.000023994 0.000049225 -0.000002629 7 1 0.000082823 0.000059756 -0.000071457 8 1 0.000035757 -0.000040970 -0.000036499 9 8 -0.000027869 -0.000216055 -0.000162900 10 6 0.000035986 0.000064868 0.000012881 11 1 -0.000003279 -0.000004069 0.000002615 12 1 -0.000007430 0.000004889 0.000005018 13 6 -0.000004389 -0.000018083 0.000040412 14 1 -0.000000499 0.000013720 -0.000002831 15 1 -0.000003629 0.000001110 -0.000014389 16 1 0.000000819 0.000003716 -0.000003204 17 6 0.000044235 0.000001953 0.000144118 18 1 -0.000003688 0.000004915 -0.000010991 19 1 0.000001292 0.000026350 -0.000023897 20 6 -0.000009486 -0.000008197 0.000013094 21 1 -0.000002242 -0.000010274 0.000014492 22 1 0.000002399 -0.000006199 0.000003213 23 1 -0.000004675 -0.000012222 -0.000002574 24 8 -0.000600156 0.000126506 0.000228359 25 6 0.000359432 0.000113002 -0.000031645 26 1 -0.000069823 -0.000010540 -0.000001622 27 1 -0.000028638 -0.000006041 -0.000012315 28 6 0.000238893 0.000014469 -0.000215814 29 1 -0.000192826 -0.000059454 0.000175012 30 1 -0.000011120 -0.000006919 -0.000025116 31 6 0.000021129 -0.000027685 0.000018671 32 1 -0.000012265 -0.000006776 -0.000012883 33 1 -0.000011007 0.000001628 -0.000020439 34 1 -0.000022917 -0.000006793 0.000018299 35 6 -0.000115108 -0.000010117 0.000018792 36 1 0.000013320 0.000014499 -0.000034515 37 1 0.000034856 -0.000013972 -0.000028676 38 1 0.000032027 0.000011387 0.000018032 39 6 -0.000049809 0.000049719 -0.000121828 40 1 0.000060219 -0.000051016 0.000015017 41 1 0.000021994 -0.000006956 -0.000004523 42 1 -0.000017389 0.000015527 0.000090533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600156 RMS 0.000108616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390579 RMS 0.000063779 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 27 28 29 30 DE= -1.55D-05 DEPred=-1.71D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.7089D+00 7.4773D-01 Trust test= 9.06D-01 RLast= 2.49D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00017 0.00166 0.00391 0.00461 0.00494 Eigenvalues --- 0.00504 0.00556 0.00668 0.00775 0.00854 Eigenvalues --- 0.00948 0.00986 0.01084 0.01161 0.01254 Eigenvalues --- 0.01949 0.02303 0.03161 0.03840 0.03974 Eigenvalues --- 0.04404 0.04609 0.04701 0.04940 0.05348 Eigenvalues --- 0.05365 0.05422 0.05466 0.05517 0.05538 Eigenvalues --- 0.05581 0.05628 0.05827 0.05849 0.05864 Eigenvalues --- 0.05878 0.06177 0.07436 0.07903 0.08122 Eigenvalues --- 0.09017 0.09221 0.09491 0.09663 0.09759 Eigenvalues --- 0.10568 0.11137 0.11156 0.11498 0.11908 Eigenvalues --- 0.12845 0.12928 0.13015 0.13085 0.13436 Eigenvalues --- 0.13745 0.14122 0.14307 0.14930 0.15697 Eigenvalues --- 0.15840 0.15961 0.15996 0.16000 0.16002 Eigenvalues --- 0.16005 0.16021 0.16032 0.16049 0.16079 Eigenvalues --- 0.16160 0.16277 0.16463 0.16606 0.18452 Eigenvalues --- 0.20748 0.21737 0.22206 0.22349 0.23082 Eigenvalues --- 0.23964 0.24906 0.25818 0.28605 0.29139 Eigenvalues --- 0.30435 0.30486 0.30752 0.31066 0.31501 Eigenvalues --- 0.33349 0.33671 0.33676 0.33727 0.33790 Eigenvalues --- 0.34195 0.34201 0.34231 0.34250 0.34261 Eigenvalues --- 0.34270 0.34271 0.34299 0.34325 0.34336 Eigenvalues --- 0.34370 0.34384 0.34392 0.34421 0.34447 Eigenvalues --- 0.34452 0.34528 0.34577 0.34639 0.36529 Eigenvalues --- 0.36809 0.36900 0.38843 0.43392 1.83302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.96481963D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57944 -0.87250 1.11497 -1.37994 0.55803 Iteration 1 RMS(Cart)= 0.02881244 RMS(Int)= 0.00125806 Iteration 2 RMS(Cart)= 0.00132941 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47987 -0.00035 0.00186 -0.00206 -0.00020 4.47967 R2 4.36521 0.00000 0.00071 -0.00026 0.00045 4.36566 R3 3.86786 0.00007 -0.00126 0.00058 -0.00068 3.86718 R4 3.84044 0.00011 -0.00065 0.00090 0.00025 3.84068 R5 4.03031 0.00004 -0.00039 0.00019 -0.00020 4.03011 R6 3.99529 0.00002 -0.00008 0.00005 -0.00003 3.99526 R7 2.07933 -0.00001 -0.00025 -0.00004 -0.00029 2.07904 R8 2.08152 0.00008 -0.00016 0.00013 -0.00003 2.08149 R9 2.08055 0.00001 -0.00002 0.00006 0.00003 2.08057 R10 4.43959 0.00010 -0.00619 -0.00267 -0.00886 4.43073 R11 4.63970 0.00005 0.00195 0.00093 0.00288 4.64258 R12 2.76217 -0.00003 -0.00018 0.00006 -0.00012 2.76205 R13 2.75125 -0.00011 0.00072 -0.00023 0.00049 2.75175 R14 2.06687 0.00001 0.00002 -0.00003 -0.00001 2.06686 R15 2.06186 -0.00001 0.00004 -0.00002 0.00002 2.06189 R16 2.87038 0.00001 0.00004 0.00006 0.00011 2.87048 R17 2.06866 0.00001 -0.00003 -0.00001 -0.00004 2.06862 R18 2.06896 -0.00001 0.00001 -0.00002 -0.00001 2.06895 R19 2.06611 0.00000 0.00000 0.00002 0.00002 2.06613 R20 2.06981 0.00001 -0.00016 0.00005 -0.00011 2.06970 R21 2.06598 0.00004 -0.00004 0.00001 -0.00003 2.06595 R22 2.87336 0.00001 -0.00022 0.00009 -0.00013 2.87323 R23 2.06707 0.00001 -0.00003 -0.00003 -0.00006 2.06702 R24 2.06965 0.00000 0.00002 0.00000 0.00002 2.06968 R25 2.06459 -0.00001 -0.00003 0.00003 0.00000 2.06459 R26 2.75325 -0.00015 0.00115 -0.00042 0.00073 2.75398 R27 2.76518 0.00015 -0.00042 0.00025 -0.00017 2.76501 R28 2.06629 0.00006 -0.00015 0.00014 -0.00001 2.06628 R29 2.06956 0.00001 -0.00001 0.00000 -0.00001 2.06955 R30 2.87285 -0.00001 -0.00018 0.00000 -0.00018 2.87267 R31 2.06140 0.00006 -0.00003 -0.00004 -0.00007 2.06133 R32 2.06665 -0.00001 -0.00006 0.00001 -0.00005 2.06660 R33 2.86968 -0.00002 0.00008 -0.00002 0.00007 2.86974 R34 2.06897 -0.00001 -0.00005 0.00001 -0.00005 2.06892 R35 2.06661 0.00000 0.00001 -0.00002 -0.00001 2.06661 R36 2.06903 0.00001 -0.00003 0.00001 -0.00001 2.06902 R37 2.06981 -0.00001 0.00008 -0.00005 0.00003 2.06984 R38 2.06603 0.00000 -0.00007 0.00002 -0.00005 2.06597 R39 2.06722 0.00003 -0.00011 0.00009 -0.00002 2.06721 R40 2.07878 -0.00002 -0.00009 -0.00014 -0.00023 2.07855 R41 2.07731 0.00002 -0.00018 0.00006 -0.00012 2.07719 R42 2.07720 0.00002 0.00024 0.00011 0.00035 2.07755 A1 2.24277 0.00016 -0.00210 0.00059 -0.00151 2.24126 A2 1.83983 -0.00013 0.00105 -0.00009 0.00096 1.84079 A3 1.79675 -0.00003 0.00156 -0.00054 0.00102 1.79776 A4 1.80788 -0.00007 0.00001 -0.00003 -0.00001 1.80787 A5 1.96931 -0.00010 -0.00081 0.00013 -0.00069 1.96862 A6 1.74243 0.00019 0.00117 -0.00025 0.00092 1.74335 A7 2.56344 0.00001 0.00188 0.00076 0.00264 2.56608 A8 1.91427 -0.00003 0.00211 0.00099 0.00310 1.91737 A9 1.99950 0.00010 -0.00141 -0.00006 -0.00145 1.99805 A10 2.01397 -0.00004 -0.00126 -0.00116 -0.00242 2.01155 A11 1.83121 -0.00002 0.00107 -0.00011 0.00095 1.83217 A12 1.83582 0.00001 0.00067 0.00001 0.00069 1.83651 A13 1.85351 -0.00003 -0.00083 0.00040 -0.00048 1.85303 A14 1.64293 0.00002 0.00570 0.00223 0.00792 1.65085 A15 1.54589 0.00006 0.00156 0.00044 0.00196 1.54785 A16 2.13159 -0.00001 0.00089 -0.00041 0.00048 2.13207 A17 2.12972 0.00001 -0.00098 -0.00008 -0.00106 2.12866 A18 2.01069 0.00000 -0.00032 0.00038 0.00006 2.01076 A19 1.88462 -0.00001 0.00007 0.00027 0.00034 1.88496 A20 1.83822 0.00001 -0.00012 -0.00019 -0.00032 1.83791 A21 1.94683 0.00001 0.00013 0.00006 0.00020 1.94703 A22 1.90030 0.00000 -0.00006 -0.00001 -0.00006 1.90024 A23 1.95843 0.00000 -0.00003 -0.00001 -0.00003 1.95839 A24 1.93072 -0.00001 0.00000 -0.00013 -0.00014 1.93058 A25 1.95913 0.00000 0.00013 0.00005 0.00018 1.95931 A26 1.90750 0.00000 -0.00002 -0.00003 -0.00005 1.90745 A27 1.92692 0.00000 0.00008 0.00012 0.00020 1.92712 A28 1.87994 0.00000 -0.00004 -0.00008 -0.00012 1.87982 A29 1.90642 -0.00001 -0.00015 -0.00016 -0.00031 1.90611 A30 1.88178 0.00001 -0.00001 0.00009 0.00008 1.88186 A31 1.88416 0.00001 -0.00064 0.00054 -0.00011 1.88406 A32 1.83258 0.00001 -0.00001 -0.00033 -0.00035 1.83223 A33 1.96779 0.00000 0.00001 0.00028 0.00029 1.96809 A34 1.88159 -0.00001 0.00019 -0.00015 0.00004 1.88163 A35 1.95431 -0.00002 0.00006 0.00008 0.00013 1.95444 A36 1.93727 0.00001 0.00038 -0.00043 -0.00005 1.93722 A37 1.95344 -0.00001 0.00025 0.00009 0.00035 1.95378 A38 1.90333 0.00000 -0.00037 0.00004 -0.00033 1.90300 A39 1.93256 0.00002 0.00003 0.00004 0.00007 1.93262 A40 1.87695 0.00000 -0.00010 -0.00007 -0.00017 1.87678 A41 1.90102 0.00000 0.00032 -0.00006 0.00026 1.90128 A42 1.89489 -0.00001 -0.00015 -0.00005 -0.00021 1.89468 A43 2.09651 0.00039 -0.00186 0.00036 -0.00150 2.09501 A44 2.16344 -0.00031 0.00107 -0.00015 0.00092 2.16435 A45 2.00532 -0.00008 -0.00012 -0.00022 -0.00035 2.00497 A46 1.83557 0.00003 -0.00066 0.00031 -0.00035 1.83522 A47 1.88080 0.00000 -0.00060 0.00024 -0.00036 1.88044 A48 1.96091 0.00001 0.00071 -0.00019 0.00053 1.96144 A49 1.88061 -0.00001 0.00035 -0.00022 0.00014 1.88075 A50 1.94225 -0.00003 0.00022 -0.00018 0.00003 1.94229 A51 1.95752 0.00002 -0.00008 0.00005 -0.00003 1.95749 A52 1.85466 0.00011 0.00034 -0.00012 0.00022 1.85487 A53 1.88125 0.00003 0.00046 -0.00016 0.00030 1.88156 A54 1.93931 -0.00014 -0.00028 0.00004 -0.00024 1.93907 A55 1.88351 -0.00008 -0.00027 0.00011 -0.00016 1.88335 A56 1.94179 0.00007 -0.00027 0.00019 -0.00009 1.94171 A57 1.95884 0.00002 0.00006 -0.00007 -0.00001 1.95883 A58 0.74943 0.00000 -0.00002 0.00026 0.00023 0.74966 A59 2.48734 -0.00003 -0.00134 -0.00085 -0.00218 2.48516 A60 2.56151 -0.00002 0.00208 0.00150 0.00354 2.56504 A61 1.90800 0.00002 0.00010 0.00017 0.00027 1.90827 A62 1.92736 0.00003 -0.00022 0.00009 -0.00013 1.92724 A63 1.95699 -0.00005 -0.00001 -0.00018 -0.00019 1.95680 A64 1.88474 -0.00001 0.00012 -0.00002 0.00010 1.88485 A65 1.88109 0.00001 0.00021 -0.00001 0.00020 1.88129 A66 1.90373 0.00000 -0.00019 -0.00005 -0.00024 1.90349 A67 1.90627 -0.00001 -0.00059 0.00009 -0.00051 1.90576 A68 1.93227 -0.00005 0.00039 -0.00020 0.00019 1.93246 A69 1.94996 0.00003 0.00029 0.00001 0.00030 1.95026 A70 1.89644 0.00004 -0.00025 0.00029 0.00004 1.89647 A71 1.87976 -0.00001 -0.00036 0.00008 -0.00028 1.87948 A72 1.89770 -0.00001 0.00049 -0.00024 0.00024 1.89795 A73 1.95931 0.00015 -0.00098 0.00133 0.00034 1.95966 A74 1.97165 0.00001 0.00254 -0.00038 0.00216 1.97381 A75 1.97091 -0.00014 -0.00155 -0.00087 -0.00242 1.96849 A76 1.85192 -0.00004 0.00111 0.00037 0.00148 1.85340 A77 1.84568 0.00002 -0.00071 0.00007 -0.00064 1.84503 A78 1.85450 0.00000 -0.00041 -0.00051 -0.00092 1.85358 D1 2.14677 0.00005 -0.00436 0.00043 -0.00394 2.14283 D2 -0.82700 0.00003 -0.00132 0.00121 -0.00011 -0.82712 D3 -0.24376 -0.00002 -0.00249 -0.00022 -0.00270 -0.24647 D4 3.06565 -0.00004 0.00056 0.00056 0.00112 3.06677 D5 -2.27802 0.00004 -0.00203 -0.00026 -0.00228 -2.28031 D6 1.03139 0.00002 0.00102 0.00052 0.00154 1.03293 D7 2.91811 -0.00002 0.00450 0.00189 0.00639 2.92450 D8 -0.43631 -0.00002 -0.00088 0.00183 0.00095 -0.43537 D9 -0.88369 0.00008 0.00230 0.00231 0.00460 -0.87908 D10 2.04507 0.00009 -0.00308 0.00225 -0.00084 2.04424 D11 1.02513 0.00007 0.00263 0.00219 0.00483 1.02996 D12 -2.32930 0.00007 -0.00275 0.00213 -0.00061 -2.32991 D13 -0.47528 -0.00001 0.01366 0.00864 0.02230 -0.45298 D14 1.57816 0.00000 0.01560 0.00916 0.02476 1.60293 D15 -2.54410 0.00002 0.01208 0.00867 0.02074 -2.52336 D16 -1.92050 -0.00003 -0.07298 -0.03711 -0.11009 -2.03059 D17 0.17281 0.00002 -0.07043 -0.03594 -0.10637 0.06644 D18 2.27801 -0.00007 -0.07024 -0.03754 -0.10779 2.17022 D19 1.34181 0.00007 0.00141 0.00116 0.00258 1.34439 D20 -2.84122 0.00007 0.00395 0.00228 0.00625 -2.83497 D21 -0.90250 0.00007 0.00481 0.00241 0.00723 -0.89527 D22 -1.38877 -0.00013 -0.00337 -0.00264 -0.00599 -1.39477 D23 2.78251 -0.00008 -0.00575 -0.00320 -0.00894 2.77357 D24 0.84701 -0.00005 -0.00688 -0.00325 -0.01010 0.83691 D25 0.51915 -0.00003 -0.00226 -0.00141 -0.00368 0.51548 D26 2.75402 -0.00004 0.00157 0.00162 0.00318 2.75720 D27 -0.51811 0.00001 0.00253 0.00149 0.00405 -0.51406 D28 -2.59557 0.00007 0.00583 0.00334 0.00921 -2.58636 D29 -2.33188 -0.00002 0.00586 0.00210 0.00796 -2.32392 D30 -0.30364 -0.00001 0.00577 0.00212 0.00789 -0.29575 D31 1.79167 -0.00001 0.00576 0.00187 0.00763 1.79931 D32 0.65255 0.00001 0.00294 0.00133 0.00427 0.65682 D33 2.68079 0.00001 0.00285 0.00136 0.00420 2.68499 D34 -1.50709 0.00001 0.00284 0.00111 0.00395 -1.50314 D35 -2.53733 0.00002 -0.00040 -0.00090 -0.00130 -2.53863 D36 -0.53350 0.00002 -0.00047 -0.00099 -0.00146 -0.53497 D37 1.57782 0.00004 -0.00002 -0.00158 -0.00159 1.57623 D38 0.76124 0.00000 0.00234 -0.00011 0.00223 0.76347 D39 2.76507 0.00000 0.00227 -0.00020 0.00206 2.76713 D40 -1.40679 0.00002 0.00273 -0.00078 0.00194 -1.40485 D41 1.03607 -0.00001 -0.00008 -0.00016 -0.00024 1.03583 D42 3.12065 -0.00002 -0.00007 -0.00024 -0.00031 3.12034 D43 -1.09552 -0.00001 -0.00004 -0.00008 -0.00012 -1.09563 D44 -1.08121 -0.00001 -0.00025 -0.00056 -0.00080 -1.08202 D45 1.00337 -0.00001 -0.00023 -0.00064 -0.00087 1.00250 D46 3.07039 0.00000 -0.00020 -0.00048 -0.00068 3.06971 D47 3.07602 0.00000 -0.00015 -0.00045 -0.00060 3.07542 D48 -1.12259 0.00000 -0.00014 -0.00053 -0.00067 -1.12325 D49 0.94443 0.00001 -0.00011 -0.00036 -0.00047 0.94396 D50 1.09632 -0.00001 0.00204 0.00044 0.00247 1.09879 D51 -3.11232 -0.00001 0.00183 0.00044 0.00227 -3.11005 D52 -1.02840 -0.00001 0.00143 0.00042 0.00185 -1.02655 D53 -1.03262 0.00000 0.00283 -0.00053 0.00230 -1.03032 D54 1.04193 0.00000 0.00262 -0.00053 0.00209 1.04402 D55 3.12585 0.00000 0.00222 -0.00055 0.00167 3.12753 D56 -3.13638 0.00001 0.00228 -0.00009 0.00219 -3.13419 D57 -1.06183 0.00001 0.00208 -0.00009 0.00199 -1.05985 D58 1.02209 0.00001 0.00168 -0.00011 0.00157 1.02366 D59 -0.62640 -0.00003 -0.00047 -0.00105 -0.00150 -0.62791 D60 -2.62905 -0.00002 -0.00028 -0.00106 -0.00133 -2.63038 D61 1.48904 -0.00005 -0.00023 -0.00117 -0.00139 1.48765 D62 2.70957 0.00000 0.00429 -0.00099 0.00329 2.71287 D63 0.70692 0.00001 0.00448 -0.00100 0.00347 0.71039 D64 -1.45817 -0.00002 0.00453 -0.00112 0.00341 -1.45476 D65 -0.33328 -0.00013 0.00401 0.00001 0.00403 -0.32925 D66 -2.34875 -0.00010 0.00394 0.00002 0.00396 -2.34478 D67 1.78144 -0.00006 0.00373 0.00018 0.00392 1.78536 D68 2.60550 -0.00007 -0.00130 0.00002 -0.00130 2.60420 D69 0.59003 -0.00004 -0.00138 0.00002 -0.00136 0.58867 D70 -1.56297 0.00000 -0.00158 0.00019 -0.00140 -1.56437 D71 -3.11589 0.00000 -0.00094 -0.00009 -0.00103 -3.11692 D72 -1.02838 0.00001 -0.00138 0.00019 -0.00119 -1.02957 D73 1.08950 -0.00001 -0.00029 -0.00025 -0.00054 1.08896 D74 -1.06278 0.00001 -0.00116 0.00006 -0.00111 -1.06389 D75 1.02473 0.00002 -0.00161 0.00034 -0.00127 1.02347 D76 -3.14058 0.00000 -0.00051 -0.00010 -0.00062 -3.14119 D77 1.04543 -0.00002 -0.00062 -0.00031 -0.00093 1.04451 D78 3.13295 0.00000 -0.00106 -0.00003 -0.00109 3.13186 D79 -1.03236 -0.00003 0.00003 -0.00047 -0.00044 -1.03280 D80 -2.70073 -0.00004 -0.01517 -0.00748 -0.02267 -2.72340 D81 -1.33640 -0.00011 -0.01496 -0.00650 -0.02144 -1.35784 D82 -0.68680 0.00001 -0.01461 -0.00766 -0.02229 -0.70909 D83 0.67754 -0.00006 -0.01439 -0.00668 -0.02106 0.65648 D84 1.46933 0.00002 -0.01489 -0.00756 -0.02246 1.44686 D85 2.83366 -0.00004 -0.01468 -0.00657 -0.02124 2.81243 D86 3.13334 -0.00005 -0.00046 -0.00025 -0.00070 3.13263 D87 -1.07863 -0.00004 -0.00038 -0.00011 -0.00048 -1.07911 D88 1.04834 -0.00005 -0.00078 -0.00023 -0.00101 1.04733 D89 -1.08709 0.00003 -0.00039 -0.00025 -0.00064 -1.08773 D90 0.98413 0.00005 -0.00031 -0.00011 -0.00043 0.98371 D91 3.11110 0.00004 -0.00072 -0.00023 -0.00095 3.11015 D92 1.02546 -0.00001 -0.00089 -0.00002 -0.00092 1.02454 D93 3.09668 0.00001 -0.00081 0.00011 -0.00070 3.09598 D94 -1.05954 0.00000 -0.00122 -0.00001 -0.00122 -1.06076 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.204116 0.001800 NO RMS Displacement 0.028928 0.001200 NO Predicted change in Energy=-8.639974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.470657 -0.290284 0.905139 2 12 0 3.816863 -0.461567 -0.218002 3 17 0 1.296447 -1.150130 -0.420559 4 17 0 -0.730023 -0.401086 3.198064 5 6 0 3.755137 1.471244 0.681209 6 1 0 4.726481 1.698850 1.144982 7 1 0 3.576201 2.297584 -0.024767 8 1 0 3.014782 1.590859 1.487281 9 8 0 -2.171529 -1.172085 0.185893 10 6 0 -3.059641 -1.959911 1.038483 11 1 0 -3.296540 -2.889141 0.512496 12 1 0 -2.471152 -2.196939 1.926180 13 6 0 -4.307159 -1.180028 1.416410 14 1 0 -4.884179 -0.870302 0.539247 15 1 0 -4.954195 -1.810395 2.035005 16 1 0 -4.041443 -0.296229 2.002677 17 6 0 -2.464773 -1.233082 -1.239130 18 1 0 -3.549092 -1.143483 -1.364718 19 1 0 -2.004033 -0.335938 -1.661091 20 6 0 -1.917227 -2.488570 -1.899214 21 1 0 -2.373642 -3.396002 -1.493395 22 1 0 -2.143002 -2.456395 -2.970432 23 1 0 -0.833651 -2.550213 -1.773950 24 8 0 -0.716968 1.590318 0.174851 25 6 0 -1.894148 2.367036 0.542005 26 1 0 -2.708405 1.639893 0.603882 27 1 0 -2.116505 3.047830 -0.286520 28 6 0 0.334562 2.349385 -0.502644 29 1 0 1.278438 1.877182 -0.226993 30 1 0 0.332982 3.362873 -0.091791 31 6 0 0.132899 2.339207 -2.007763 32 1 0 0.928316 2.921553 -2.484023 33 1 0 0.185639 1.317041 -2.392936 34 1 0 -0.825482 2.781788 -2.298244 35 6 0 -1.712824 3.105780 1.858151 36 1 0 -2.633400 3.649739 2.095534 37 1 0 -1.501923 2.404217 2.669668 38 1 0 -0.899902 3.835799 1.804419 39 6 0 5.008095 -1.974223 -1.091322 40 1 0 4.752998 -2.148502 -2.146965 41 1 0 6.082509 -1.743110 -1.069734 42 1 0 4.893565 -2.947357 -0.592774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.435494 0.000000 3 Cl 2.370542 2.620619 0.000000 4 Cl 2.310206 5.687472 4.214508 0.000000 5 C 4.583717 2.132640 3.759076 5.473284 0.000000 6 H 5.569957 2.711556 4.725753 6.196638 1.100181 7 H 4.892733 2.776360 4.152187 6.017725 1.101479 8 H 4.003232 2.786356 3.755735 4.573640 1.100993 9 O 2.046424 6.043906 3.520671 3.427178 6.508294 10 C 3.083549 7.149132 4.664767 3.538480 7.638172 11 H 3.859254 7.551638 4.999028 4.470984 8.292622 12 H 2.946157 6.866452 4.560460 2.806119 7.332953 13 C 3.971371 8.317886 5.897097 4.071479 8.518825 14 H 4.466484 8.743490 6.260964 4.954440 8.952138 15 H 4.867181 9.155700 6.748057 4.602443 9.405019 16 H 3.735658 8.167725 5.924044 3.522137 8.102895 17 C 3.076241 6.410686 3.850159 4.836348 7.048998 18 H 3.918796 7.485804 4.936672 5.414543 8.023365 19 H 2.989792 5.998426 3.618701 5.023816 6.474590 20 C 3.845701 6.309913 3.782267 5.634650 7.383388 21 H 4.361169 6.968492 4.434464 5.803515 8.122864 22 H 4.744346 6.861137 4.476381 6.653656 7.971755 23 H 3.523714 5.330168 2.886039 5.417602 6.576998 24 O 2.032401 4.992012 3.452305 3.620176 4.502255 25 C 3.036370 6.418275 4.845296 4.009032 5.721559 26 H 2.970498 6.904401 4.987239 3.848295 6.466204 27 H 3.907924 6.893868 5.411939 5.095064 6.156159 28 C 3.098077 4.484294 3.630230 4.732195 3.724644 29 H 3.006487 3.451584 3.033548 4.577711 2.669018 30 H 3.871080 5.174911 4.626398 5.110823 3.985842 31 C 3.970327 4.961771 4.006062 5.945962 4.593967 32 H 4.874365 4.992400 4.579521 6.787940 4.484753 33 H 3.727132 4.591250 3.348298 5.920276 4.713328 34 H 4.452549 6.033086 4.846470 6.352102 5.619318 35 C 3.739580 6.900276 5.688673 3.880641 5.827134 36 H 4.649547 7.991319 6.694264 4.609512 6.896344 37 H 3.381924 6.696330 5.478482 2.957154 5.697463 38 H 4.244704 6.693684 5.885063 4.463440 5.340609 39 C 6.069450 2.114202 3.860749 7.334820 4.072225 40 H 6.328893 2.728185 3.990610 7.854064 4.700730 41 H 6.996771 2.738787 4.866152 8.150197 4.337573 42 H 6.170791 2.734757 4.024791 7.244218 4.737415 6 7 8 9 10 6 H 0.000000 7 H 1.746408 0.000000 8 H 1.748927 1.760948 0.000000 9 O 7.532905 6.717095 6.018744 0.000000 10 C 8.603579 7.955574 7.050390 1.461617 0.000000 11 H 9.263832 8.627011 7.800858 2.078606 1.093733 12 H 8.221519 7.783148 6.680981 2.041739 1.091104 13 C 9.485160 8.736025 7.829026 2.464782 1.518995 14 H 9.966557 9.051610 8.327644 2.752163 2.182984 15 H 10.335494 9.689468 8.681769 3.401454 2.145867 16 H 9.032856 8.298608 7.322366 2.750347 2.159037 17 C 8.123692 7.101665 6.740437 1.456161 2.463670 18 H 9.102888 8.025348 7.661264 2.074342 2.584858 19 H 7.570616 6.383729 6.230031 2.034341 3.322543 20 C 8.422617 7.523202 7.241187 2.479006 3.196037 21 H 9.128543 8.365071 7.923908 2.794041 2.990545 22 H 9.021779 7.999158 7.928064 3.407734 4.142236 23 H 7.582201 6.782888 6.526449 2.744111 3.635006 24 O 5.530286 4.355613 3.955809 3.121977 4.340288 25 C 6.681526 5.500070 5.059011 3.567791 4.508585 26 H 7.454784 6.350120 5.791172 2.893124 3.642915 27 H 7.120070 5.747893 5.621320 4.246632 5.265226 28 C 4.735696 3.277082 3.423264 4.376679 5.697869 29 H 3.715255 2.344642 2.456747 4.622853 5.928207 30 H 4.858129 3.414352 3.581278 5.188017 6.412444 31 C 5.608106 3.973705 4.591361 4.738320 6.160709 32 H 5.393583 3.667229 4.679246 5.787517 7.220840 33 H 5.769046 4.250364 4.809897 4.289795 5.748468 34 H 6.622149 4.977747 5.522331 4.859618 6.213608 35 C 6.629684 5.672066 4.978231 4.615948 5.305374 36 H 7.673159 6.699488 6.042426 5.206730 5.724265 37 H 6.450987 5.749669 4.739221 4.405388 4.912521 38 H 6.054551 5.074201 4.523834 5.414384 6.232285 39 C 4.309505 4.629924 4.830352 7.336328 8.344138 40 H 5.063570 5.065200 5.496541 7.371885 8.439193 41 H 4.311713 4.868341 5.202367 8.368501 9.384588 42 H 4.963362 5.437600 5.334029 7.326218 8.178603 11 12 13 14 15 11 H 0.000000 12 H 1.777333 0.000000 13 C 2.181623 2.159836 0.000000 14 H 2.568467 3.083220 1.094668 0.000000 15 H 2.495906 2.515306 1.094841 1.768041 0.000000 16 H 3.081998 2.466650 1.093350 1.783645 1.768293 17 C 2.550012 3.308814 3.232506 3.024526 4.153369 18 H 2.575856 3.619631 2.882824 2.341403 3.738610 19 H 3.593591 4.068173 3.935466 3.663643 4.953646 20 C 2.807010 3.876276 4.291552 4.167456 5.016091 21 H 2.265447 3.625017 4.137148 4.100438 4.650055 22 H 3.694415 4.914448 5.055400 4.727323 5.777068 23 H 3.377652 4.061672 4.911320 4.957798 5.659890 24 O 5.180130 4.526326 4.701677 4.853152 5.742745 25 C 5.440126 4.804034 4.378227 4.406887 5.389236 26 H 4.567976 4.065223 3.341881 3.322537 4.358460 27 H 6.105615 5.703457 5.057047 4.867615 6.086404 28 C 6.454267 5.868584 6.138819 6.219902 7.191271 29 H 6.647940 5.940879 6.576184 6.790703 7.586868 30 H 7.254397 6.545753 6.666598 6.748092 7.696766 31 C 6.741541 6.544738 6.619977 6.477598 7.709844 32 H 7.784131 7.563414 7.710159 7.569903 8.798686 33 H 6.185392 6.169388 6.397789 6.251817 7.470302 34 H 6.794544 6.733625 6.451102 6.153222 7.543969 35 C 6.344921 5.357100 5.029300 5.254163 5.891226 36 H 6.760379 5.851380 5.156485 5.283826 5.933196 37 H 5.991133 4.760548 4.720892 5.167284 5.484882 38 H 7.255188 6.235189 6.076057 6.294642 6.954852 39 C 8.507425 8.068089 9.679536 10.086351 10.442605 40 H 8.509779 8.293443 9.783764 10.085867 10.575103 41 H 9.580365 9.074502 10.697812 11.118402 11.465286 42 H 8.264553 7.819675 9.581941 10.059817 10.255549 16 17 18 19 20 16 H 0.000000 17 C 3.724634 0.000000 18 H 3.507078 1.095239 0.000000 19 H 4.192352 1.093252 1.768382 0.000000 20 C 4.954130 1.520449 2.181268 2.167501 0.000000 21 H 4.961116 2.179720 2.544029 3.086863 1.093818 22 H 5.744754 2.144163 2.505822 2.496001 1.095225 23 H 5.443647 2.163661 3.085447 2.507099 1.092533 24 O 4.236997 3.609122 4.226686 2.955957 4.730718 25 C 3.719869 4.056959 4.324139 3.488808 5.434795 26 H 2.735359 3.421993 3.511313 3.087094 4.892408 27 H 4.486485 4.399428 4.558720 3.654037 5.769941 28 C 5.694324 4.605732 5.293965 3.744594 5.516046 29 H 6.164112 4.970895 5.807227 4.210600 5.662896 30 H 6.075477 5.501511 6.082605 4.648176 6.524538 31 C 6.360368 4.483297 5.108786 3.441375 5.246163 32 H 7.428533 5.506706 6.150166 4.459499 6.140729 33 H 6.308112 3.854748 4.589077 2.839471 4.375898 34 H 6.189872 4.464099 4.867985 3.393400 5.397018 35 C 4.125169 5.383707 5.640479 4.931053 6.742130 36 H 4.190689 5.915266 5.982209 5.513072 7.358652 37 H 3.766490 5.425471 5.749204 5.149373 6.707199 38 H 5.194444 6.116010 6.469535 5.534641 7.399289 39 C 9.709925 7.510985 8.601763 7.223472 6.991232 40 H 9.899123 7.332011 8.399207 7.012769 6.683482 41 H 10.678370 8.564161 9.654756 8.229337 8.077099 42 H 9.674669 7.582985 8.667659 7.452360 6.950119 21 22 23 24 25 21 H 0.000000 22 H 1.765700 0.000000 23 H 1.779225 1.776167 0.000000 24 O 5.512804 5.319987 4.577711 0.000000 25 C 6.130692 5.971987 5.537838 1.457343 0.000000 26 H 5.465426 5.465800 5.169698 2.037731 1.093427 27 H 6.560918 6.123771 5.932643 2.072658 1.095161 28 C 6.428486 5.943385 5.194902 1.463180 2.461453 29 H 6.538190 6.165436 5.143523 2.055581 3.301002 30 H 7.414358 6.948449 6.257418 2.077364 2.520614 31 C 6.280123 5.394836 4.989521 2.459046 3.257455 32 H 7.196928 6.212239 5.792146 3.398346 4.175001 33 H 5.438002 4.471565 4.046944 2.735490 3.747250 34 H 6.419476 5.443000 5.357722 2.747285 3.062855 35 C 7.344570 7.378214 6.779038 2.474238 1.520151 36 H 7.911407 7.949175 7.526714 3.406311 2.145990 37 H 7.192603 7.473102 6.688701 2.739106 2.163833 38 H 8.083714 7.996011 7.320537 2.780493 2.177034 39 C 7.528157 7.409570 5.909631 6.861887 8.315964 40 H 7.264462 6.951814 5.613480 7.020693 8.473795 41 H 8.626588 8.472335 6.998614 7.674218 9.116911 42 H 7.336531 7.443626 5.861220 7.256571 8.695030 26 27 28 29 30 26 H 0.000000 27 H 1.767894 0.000000 28 C 3.314729 2.557785 0.000000 29 H 4.079409 3.591601 1.090807 0.000000 30 H 3.564079 2.477328 1.093600 1.766195 0.000000 31 C 3.922083 2.919699 1.518603 2.167225 2.181484 32 H 4.939995 3.757113 2.146109 2.511470 2.504388 33 H 4.178593 3.568260 2.158962 2.489835 3.082597 34 H 3.643029 2.405110 2.181022 3.087859 2.558932 35 C 2.170990 2.183101 3.215163 3.847716 2.837902 36 H 2.504024 2.510709 4.153342 4.882475 3.696770 37 H 2.511427 3.087232 3.665958 4.049545 3.451312 38 H 3.087714 2.544218 3.009297 3.564825 2.310687 39 C 8.687918 8.753779 6.393906 5.430537 7.165217 40 H 8.808611 8.812105 6.515931 5.653759 7.357686 41 H 9.566916 9.528398 7.078771 6.074194 7.751419 42 H 8.959063 9.229146 6.989142 6.039795 7.801853 31 32 33 34 35 31 C 0.000000 32 H 1.094824 0.000000 33 H 1.093600 1.770402 0.000000 34 H 1.094876 1.769140 1.782362 0.000000 35 C 4.351966 5.085669 4.987532 4.262390 0.000000 36 H 5.119273 5.847086 5.790926 4.829824 1.095310 37 H 4.955323 5.721384 5.446079 5.027951 1.093266 38 H 4.223647 4.750680 5.014013 4.236546 1.093918 39 C 6.573665 6.523253 5.981865 7.622790 8.926173 40 H 6.442377 6.359816 5.738577 7.446481 9.244202 41 H 7.276198 7.094012 6.774103 8.348909 9.635946 42 H 7.253543 7.331039 6.602291 8.272801 9.289342 36 37 38 39 40 36 H 0.000000 37 H 1.777975 0.000000 38 H 1.767592 1.777783 0.000000 39 C 10.008869 8.700352 8.777590 0.000000 40 H 10.304236 9.113245 9.131296 1.099923 0.000000 41 H 10.727014 9.418443 9.388240 1.099202 1.758513 42 H 10.363585 8.954616 9.236991 1.099390 1.753122 41 42 41 H 0.000000 42 H 1.758206 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 0.461674 -0.069516 -0.571909 2 12 0 -3.965173 -0.326065 -0.467937 3 17 0 -1.540601 -1.182988 0.036814 4 17 0 1.208365 0.488132 -2.685800 5 6 0 -3.730206 1.779598 -0.711094 6 1 0 -4.581436 2.187848 -1.276018 7 1 0 -3.714901 2.349025 0.231655 8 1 0 -2.835214 2.090705 -1.271794 9 8 0 1.976753 -1.217811 0.185592 10 6 0 3.034673 -1.766599 -0.660552 11 1 0 3.161940 -2.821467 -0.401112 12 1 0 2.652797 -1.697482 -1.680307 13 6 0 4.326763 -0.980602 -0.518922 14 1 0 4.699008 -0.976636 0.510503 15 1 0 5.097499 -1.434962 -1.149951 16 1 0 4.184728 0.050362 -0.854115 17 6 0 1.957747 -1.713538 1.554642 18 1 0 2.988907 -1.725601 1.923576 19 1 0 1.408634 -0.957007 2.121507 20 6 0 1.293213 -3.075502 1.677982 21 1 0 1.834733 -3.846376 1.122152 22 1 0 1.283396 -3.374033 2.731690 23 1 0 0.262443 -3.036916 1.317909 24 8 0 0.527527 1.494412 0.724411 25 6 0 1.748639 2.278126 0.860517 26 1 0 2.564073 1.557596 0.753339 27 1 0 1.781422 2.670105 1.882601 28 6 0 -0.652122 2.076631 1.364994 29 1 0 -1.510258 1.760344 0.770499 30 1 0 -0.572006 3.164540 1.287565 31 6 0 -0.778251 1.610795 2.804870 32 1 0 -1.662882 2.069696 3.258165 33 1 0 -0.902734 0.525050 2.845165 34 1 0 0.091150 1.893641 3.407276 35 6 0 1.847122 3.381795 -0.180191 36 1 0 2.791979 3.919461 -0.046529 37 1 0 1.822074 2.964343 -1.190309 38 1 0 1.034714 4.107400 -0.079453 39 6 0 -5.301689 -1.960469 -0.357036 40 1 0 -5.277560 -2.452922 0.626192 41 1 0 -6.348557 -1.673840 -0.530685 42 1 0 -5.073528 -2.747552 -1.089908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3645120 0.2114384 0.1882149 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 968.8346012438 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= 8703 LenP2D= 23366. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.43D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002548 -0.000361 0.000200 Ang= 0.30 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977383327 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8703 LenP2D= 23366. 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 0.000596710 -0.000204065 -0.000167059 2 12 0.000076763 -0.000075874 0.000091038 3 17 -0.000286788 0.000192815 0.000139849 4 17 -0.000091922 0.000043527 -0.000025242 5 6 -0.000107959 -0.000020177 0.000002554 6 1 0.000009358 0.000054915 -0.000005783 7 1 0.000153037 0.000111550 -0.000066958 8 1 0.000057984 -0.000040927 -0.000004166 9 8 -0.000043674 -0.000242525 -0.000314914 10 6 0.000021403 0.000080775 0.000078894 11 1 -0.000002081 0.000005006 -0.000022113 12 1 -0.000012270 -0.000002801 0.000003418 13 6 0.000003555 -0.000011331 0.000026942 14 1 -0.000004883 0.000010344 -0.000007393 15 1 0.000003466 0.000000783 -0.000007515 16 1 0.000002044 0.000005812 0.000000281 17 6 0.000070630 0.000031365 0.000254980 18 1 -0.000017456 0.000003213 -0.000023894 19 1 0.000001525 0.000039634 -0.000032956 20 6 -0.000006861 -0.000011716 -0.000033823 21 1 0.000002980 -0.000018232 0.000037893 22 1 -0.000003787 -0.000013019 0.000003966 23 1 -0.000008441 -0.000024276 0.000003162 24 8 -0.000714731 0.000190631 0.000379928 25 6 0.000447500 0.000030548 -0.000146196 26 1 -0.000090222 0.000001790 -0.000002632 27 1 -0.000039116 -0.000005355 -0.000010591 28 6 0.000290237 -0.000005676 -0.000260590 29 1 -0.000179268 -0.000083442 0.000160196 30 1 -0.000033422 0.000001165 -0.000026101 31 6 -0.000002512 -0.000049758 0.000053294 32 1 -0.000003977 -0.000007104 -0.000008740 33 1 -0.000008980 0.000002888 -0.000035422 34 1 -0.000021600 0.000002019 0.000009364 35 6 -0.000144078 0.000025553 0.000043786 36 1 0.000015713 0.000003996 -0.000018764 37 1 0.000045192 -0.000023928 -0.000027357 38 1 0.000040720 0.000004450 0.000007908 39 6 -0.000151375 -0.000032837 -0.000145747 40 1 0.000114084 -0.000025121 0.000002243 41 1 0.000027410 0.000023058 0.000006392 42 1 -0.000004907 0.000032328 0.000087869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714731 RMS 0.000130859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494346 RMS 0.000072384 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= -3.59D-06 DEPred=-8.64D-06 R= 4.15D-01 Trust test= 4.15D-01 RLast= 2.02D-01 DXMaxT set to 1.02D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00026 0.00153 0.00386 0.00461 0.00494 Eigenvalues --- 0.00503 0.00556 0.00653 0.00768 0.00855 Eigenvalues --- 0.00929 0.00986 0.01077 0.01170 0.01248 Eigenvalues --- 0.01947 0.02281 0.03170 0.03841 0.03981 Eigenvalues --- 0.04403 0.04612 0.04710 0.04940 0.05348 Eigenvalues --- 0.05363 0.05417 0.05479 0.05517 0.05551 Eigenvalues --- 0.05581 0.05627 0.05829 0.05851 0.05864 Eigenvalues --- 0.05873 0.06194 0.07454 0.07892 0.08104 Eigenvalues --- 0.09069 0.09247 0.09493 0.09634 0.09761 Eigenvalues --- 0.10519 0.11139 0.11156 0.11483 0.11786 Eigenvalues --- 0.12849 0.12928 0.13017 0.13079 0.13431 Eigenvalues --- 0.13732 0.14131 0.14249 0.14891 0.15692 Eigenvalues --- 0.15801 0.15964 0.15997 0.16000 0.16001 Eigenvalues --- 0.16005 0.16021 0.16033 0.16049 0.16080 Eigenvalues --- 0.16155 0.16286 0.16394 0.16581 0.18181 Eigenvalues --- 0.20761 0.21889 0.22208 0.22396 0.23090 Eigenvalues --- 0.23976 0.24903 0.25830 0.28355 0.29120 Eigenvalues --- 0.30436 0.30487 0.30755 0.31082 0.31475 Eigenvalues --- 0.33226 0.33674 0.33686 0.33728 0.33787 Eigenvalues --- 0.34195 0.34203 0.34231 0.34250 0.34260 Eigenvalues --- 0.34270 0.34271 0.34299 0.34324 0.34330 Eigenvalues --- 0.34369 0.34384 0.34390 0.34421 0.34447 Eigenvalues --- 0.34451 0.34527 0.34578 0.34641 0.36540 Eigenvalues --- 0.36808 0.36921 0.38967 0.44195 1.84083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.13894237D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88039 -1.43402 0.33681 -0.77890 0.99573 Iteration 1 RMS(Cart)= 0.02320686 RMS(Int)= 0.00046812 Iteration 2 RMS(Cart)= 0.00052296 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47967 -0.00036 -0.00407 0.00051 -0.00357 4.47611 R2 4.36566 -0.00002 -0.00013 0.00043 0.00030 4.36595 R3 3.86718 0.00009 0.00151 -0.00055 0.00096 3.86814 R4 3.84068 0.00006 0.00260 -0.00081 0.00179 3.84247 R5 4.03011 0.00007 0.00018 -0.00009 0.00009 4.03020 R6 3.99526 0.00002 0.00015 0.00004 0.00019 3.99545 R7 2.07904 0.00002 -0.00012 0.00005 -0.00007 2.07897 R8 2.08149 0.00009 0.00013 -0.00005 0.00002 2.08151 R9 2.08057 0.00000 0.00010 0.00000 0.00008 2.08065 R10 4.43073 0.00011 0.01408 0.00523 0.01934 4.45007 R11 4.64258 0.00003 -0.00096 0.00065 -0.00030 4.64228 R12 2.76205 -0.00002 -0.00020 -0.00007 -0.00027 2.76178 R13 2.75175 -0.00018 -0.00043 -0.00024 -0.00067 2.75107 R14 2.06686 0.00001 0.00002 0.00004 0.00006 2.06692 R15 2.06189 -0.00001 -0.00005 0.00000 -0.00005 2.06184 R16 2.87048 0.00000 0.00010 -0.00005 0.00005 2.87053 R17 2.06862 0.00001 0.00004 0.00000 0.00004 2.06866 R18 2.06895 -0.00001 -0.00003 0.00002 -0.00001 2.06894 R19 2.06613 0.00000 -0.00002 0.00000 -0.00002 2.06612 R20 2.06970 0.00002 0.00005 0.00001 0.00006 2.06976 R21 2.06595 0.00005 0.00004 0.00004 0.00008 2.06602 R22 2.87323 0.00004 -0.00001 0.00005 0.00004 2.87327 R23 2.06702 0.00002 -0.00002 0.00009 0.00007 2.06708 R24 2.06968 0.00000 0.00003 -0.00002 0.00001 2.06969 R25 2.06459 -0.00001 0.00000 0.00000 0.00000 2.06458 R26 2.75398 -0.00025 -0.00039 0.00007 -0.00032 2.75366 R27 2.76501 0.00015 0.00052 0.00007 0.00059 2.76560 R28 2.06628 0.00007 0.00021 0.00000 0.00021 2.06649 R29 2.06955 0.00001 0.00006 0.00005 0.00011 2.06966 R30 2.87267 0.00002 -0.00016 0.00007 -0.00009 2.87257 R31 2.06133 0.00006 -0.00006 -0.00002 -0.00007 2.06125 R32 2.06660 -0.00001 -0.00006 -0.00001 -0.00007 2.06653 R33 2.86974 -0.00003 -0.00004 -0.00011 -0.00016 2.86959 R34 2.06892 0.00000 -0.00002 0.00000 -0.00002 2.06890 R35 2.06661 0.00000 -0.00001 0.00001 0.00000 2.06660 R36 2.06902 0.00002 0.00005 0.00003 0.00008 2.06910 R37 2.06984 -0.00002 -0.00005 0.00000 -0.00005 2.06979 R38 2.06597 0.00001 -0.00004 0.00000 -0.00004 2.06593 R39 2.06721 0.00003 0.00013 -0.00002 0.00011 2.06731 R40 2.07855 -0.00002 -0.00009 -0.00004 -0.00013 2.07842 R41 2.07719 0.00003 0.00010 0.00001 0.00011 2.07730 R42 2.07755 0.00001 0.00002 0.00000 0.00001 2.07756 A1 2.24126 0.00016 0.00322 -0.00069 0.00254 2.24380 A2 1.84079 -0.00005 -0.00199 0.00060 -0.00139 1.83939 A3 1.79776 -0.00010 0.00094 0.00129 0.00224 1.80000 A4 1.80787 -0.00004 -0.00142 -0.00015 -0.00157 1.80629 A5 1.96862 -0.00007 -0.00208 -0.00105 -0.00313 1.96549 A6 1.74335 0.00012 0.00068 0.00028 0.00096 1.74431 A7 2.56608 -0.00001 -0.00043 0.00129 0.00085 2.56693 A8 1.91737 -0.00004 0.00142 0.00120 0.00262 1.91999 A9 1.99805 0.00012 -0.00052 -0.00067 -0.00121 1.99684 A10 2.01155 -0.00003 -0.00137 -0.00044 -0.00177 2.00978 A11 1.83217 -0.00005 0.00015 -0.00003 0.00015 1.83232 A12 1.83651 0.00000 -0.00002 0.00014 0.00010 1.83661 A13 1.85303 0.00000 0.00047 -0.00013 0.00032 1.85336 A14 1.65085 -0.00002 -0.00248 0.00097 -0.00154 1.64931 A15 1.54785 0.00004 0.00474 0.00309 0.00789 1.55574 A16 2.13207 -0.00005 -0.00028 0.00045 0.00019 2.13226 A17 2.12866 0.00006 0.00076 0.00002 0.00079 2.12946 A18 2.01076 0.00000 0.00005 -0.00011 -0.00004 2.01071 A19 1.88496 -0.00002 0.00019 -0.00042 -0.00023 1.88474 A20 1.83791 0.00002 0.00007 0.00019 0.00026 1.83817 A21 1.94703 0.00000 0.00004 0.00001 0.00005 1.94708 A22 1.90024 0.00001 -0.00010 0.00014 0.00004 1.90028 A23 1.95839 0.00001 0.00000 0.00010 0.00011 1.95850 A24 1.93058 -0.00001 -0.00021 -0.00002 -0.00023 1.93036 A25 1.95931 0.00000 -0.00017 0.00012 -0.00005 1.95926 A26 1.90745 0.00000 0.00019 -0.00007 0.00012 1.90757 A27 1.92712 0.00000 -0.00013 -0.00018 -0.00031 1.92681 A28 1.87982 0.00000 -0.00008 0.00007 -0.00002 1.87980 A29 1.90611 0.00000 -0.00007 0.00018 0.00011 1.90621 A30 1.88186 0.00001 0.00028 -0.00011 0.00017 1.88203 A31 1.88406 0.00002 0.00035 -0.00032 0.00003 1.88409 A32 1.83223 0.00002 0.00000 0.00059 0.00059 1.83282 A33 1.96809 -0.00002 0.00010 -0.00049 -0.00039 1.96769 A34 1.88163 -0.00001 -0.00033 0.00003 -0.00030 1.88132 A35 1.95444 -0.00003 -0.00001 -0.00034 -0.00035 1.95409 A36 1.93722 0.00003 -0.00011 0.00059 0.00048 1.93770 A37 1.95378 -0.00002 0.00007 -0.00028 -0.00021 1.95357 A38 1.90300 0.00001 0.00001 0.00016 0.00018 1.90318 A39 1.93262 0.00003 0.00000 0.00002 0.00003 1.93265 A40 1.87678 0.00001 -0.00002 0.00014 0.00012 1.87690 A41 1.90128 -0.00001 0.00003 -0.00026 -0.00023 1.90105 A42 1.89468 -0.00001 -0.00010 0.00023 0.00013 1.89482 A43 2.09501 0.00048 0.00250 0.00020 0.00270 2.09771 A44 2.16435 -0.00049 -0.00200 -0.00046 -0.00245 2.16190 A45 2.00497 0.00002 -0.00074 0.00034 -0.00040 2.00457 A46 1.83522 0.00004 0.00036 0.00007 0.00043 1.83565 A47 1.88044 0.00001 -0.00004 -0.00014 -0.00018 1.88026 A48 1.96144 -0.00003 0.00015 0.00026 0.00040 1.96184 A49 1.88075 -0.00002 -0.00030 -0.00012 -0.00041 1.88034 A50 1.94229 -0.00004 -0.00042 -0.00009 -0.00050 1.94179 A51 1.95749 0.00003 0.00024 0.00001 0.00025 1.95774 A52 1.85487 0.00004 0.00023 0.00016 0.00040 1.85527 A53 1.88156 0.00003 -0.00024 -0.00004 -0.00028 1.88128 A54 1.93907 -0.00011 -0.00037 -0.00022 -0.00059 1.93848 A55 1.88335 -0.00003 -0.00023 0.00013 -0.00010 1.88326 A56 1.94171 0.00006 0.00099 0.00028 0.00126 1.94297 A57 1.95883 0.00000 -0.00038 -0.00029 -0.00067 1.95817 A58 0.74966 0.00000 -0.00081 -0.00050 -0.00129 0.74837 A59 2.48516 -0.00002 0.00389 0.00152 0.00529 2.49045 A60 2.56504 -0.00001 -0.00633 -0.00250 -0.00894 2.55610 A61 1.90827 0.00000 0.00048 -0.00021 0.00026 1.90853 A62 1.92724 0.00006 0.00028 0.00037 0.00065 1.92788 A63 1.95680 -0.00004 -0.00085 -0.00010 -0.00095 1.95585 A64 1.88485 -0.00002 -0.00005 -0.00017 -0.00022 1.88463 A65 1.88129 0.00001 0.00013 0.00006 0.00019 1.88147 A66 1.90349 -0.00001 0.00004 0.00004 0.00008 1.90357 A67 1.90576 0.00001 -0.00012 0.00002 -0.00011 1.90565 A68 1.93246 -0.00006 -0.00032 -0.00016 -0.00048 1.93198 A69 1.95026 0.00001 0.00010 -0.00003 0.00006 1.95032 A70 1.89647 0.00004 0.00050 -0.00021 0.00029 1.89676 A71 1.87948 0.00000 0.00008 0.00007 0.00015 1.87963 A72 1.89795 -0.00001 -0.00020 0.00031 0.00011 1.89806 A73 1.95966 0.00019 0.00231 -0.00007 0.00224 1.96189 A74 1.97381 -0.00006 -0.00106 0.00033 -0.00073 1.97308 A75 1.96849 -0.00011 -0.00111 -0.00036 -0.00147 1.96702 A76 1.85340 -0.00006 -0.00058 -0.00019 -0.00077 1.85263 A77 1.84503 0.00004 0.00067 0.00046 0.00114 1.84617 A78 1.85358 0.00001 -0.00023 -0.00015 -0.00038 1.85320 D1 2.14283 0.00011 0.00106 -0.00021 0.00086 2.14369 D2 -0.82712 0.00008 -0.00328 -0.00287 -0.00615 -0.83327 D3 -0.24647 -0.00002 -0.00065 0.00034 -0.00031 -0.24677 D4 3.06677 -0.00005 -0.00500 -0.00232 -0.00731 3.05946 D5 -2.28031 0.00003 0.00179 0.00142 0.00321 -2.27710 D6 1.03293 0.00000 -0.00256 -0.00123 -0.00379 1.02914 D7 2.92450 0.00001 0.01047 0.00394 0.01442 2.93892 D8 -0.43537 0.00005 0.00912 0.00443 0.01356 -0.42181 D9 -0.87908 0.00007 0.01408 0.00327 0.01735 -0.86173 D10 2.04424 0.00011 0.01273 0.00376 0.01649 2.06072 D11 1.02996 0.00006 0.01213 0.00289 0.01502 1.04497 D12 -2.32991 0.00009 0.01078 0.00338 0.01415 -2.31576 D13 -0.45298 0.00000 -0.00383 0.00565 0.00181 -0.45117 D14 1.60293 -0.00002 -0.00298 0.00603 0.00306 1.60599 D15 -2.52336 0.00005 -0.00394 0.00489 0.00095 -2.52242 D16 -2.03059 0.00003 0.05942 -0.00137 0.05805 -1.97255 D17 0.06644 0.00004 0.05958 -0.00143 0.05816 0.12460 D18 2.17022 -0.00007 0.05766 -0.00165 0.05602 2.22624 D19 1.34439 0.00007 0.00188 0.00254 0.00438 1.34877 D20 -2.83497 0.00005 0.00345 0.00362 0.00703 -2.82794 D21 -0.89527 0.00003 0.00368 0.00372 0.00734 -0.88793 D22 -1.39477 -0.00013 0.00198 -0.00099 0.00095 -1.39382 D23 2.77357 -0.00006 0.00103 -0.00233 -0.00135 2.77222 D24 0.83691 -0.00001 0.00068 -0.00231 -0.00169 0.83522 D25 0.51548 -0.00002 -0.00110 -0.00144 -0.00256 0.51292 D26 2.75720 -0.00003 -0.01393 -0.00655 -0.02047 2.73673 D27 -0.51406 0.00000 0.00111 0.00153 0.00258 -0.51148 D28 -2.58636 0.00003 -0.00756 -0.00168 -0.00923 -2.59558 D29 -2.32392 -0.00003 -0.00453 -0.00248 -0.00702 -2.33094 D30 -0.29575 -0.00002 -0.00452 -0.00243 -0.00695 -0.30270 D31 1.79931 -0.00002 -0.00470 -0.00233 -0.00703 1.79227 D32 0.65682 0.00001 -0.00041 0.00002 -0.00038 0.65644 D33 2.68499 0.00001 -0.00040 0.00007 -0.00031 2.68467 D34 -1.50314 0.00001 -0.00058 0.00017 -0.00040 -1.50354 D35 -2.53863 0.00002 0.00215 0.00273 0.00487 -2.53376 D36 -0.53497 0.00002 0.00192 0.00291 0.00482 -0.53015 D37 1.57623 0.00005 0.00184 0.00374 0.00557 1.58180 D38 0.76347 0.00000 -0.00189 0.00019 -0.00169 0.76178 D39 2.76713 0.00000 -0.00212 0.00037 -0.00174 2.76539 D40 -1.40485 0.00003 -0.00221 0.00120 -0.00100 -1.40585 D41 1.03583 -0.00002 -0.00238 0.00054 -0.00184 1.03399 D42 3.12034 -0.00002 -0.00247 0.00065 -0.00181 3.11853 D43 -1.09563 -0.00001 -0.00208 0.00036 -0.00173 -1.09736 D44 -1.08202 0.00001 -0.00266 0.00100 -0.00166 -1.08368 D45 1.00250 0.00000 -0.00275 0.00111 -0.00163 1.00086 D46 3.06971 0.00001 -0.00236 0.00082 -0.00154 3.06817 D47 3.07542 0.00000 -0.00239 0.00077 -0.00163 3.07379 D48 -1.12325 0.00000 -0.00248 0.00088 -0.00160 -1.12485 D49 0.94396 0.00000 -0.00210 0.00059 -0.00151 0.94245 D50 1.09879 -0.00002 0.00090 -0.00140 -0.00050 1.09829 D51 -3.11005 -0.00002 0.00092 -0.00129 -0.00037 -3.11042 D52 -1.02655 -0.00001 0.00081 -0.00089 -0.00008 -1.02662 D53 -1.03032 -0.00001 0.00037 -0.00035 0.00002 -1.03031 D54 1.04402 -0.00001 0.00040 -0.00025 0.00015 1.04417 D55 3.12753 0.00000 0.00028 0.00016 0.00044 3.12797 D56 -3.13419 0.00001 0.00088 -0.00057 0.00031 -3.13387 D57 -1.05985 0.00001 0.00091 -0.00047 0.00044 -1.05940 D58 1.02366 0.00002 0.00080 -0.00006 0.00073 1.02440 D59 -0.62791 -0.00003 -0.00308 0.00038 -0.00272 -0.63062 D60 -2.63038 -0.00003 -0.00290 0.00054 -0.00237 -2.63276 D61 1.48765 -0.00006 -0.00328 0.00047 -0.00282 1.48483 D62 2.71287 0.00001 -0.00167 0.00003 -0.00163 2.71123 D63 0.71039 0.00001 -0.00149 0.00019 -0.00129 0.70910 D64 -1.45476 -0.00002 -0.00187 0.00011 -0.00174 -1.45650 D65 -0.32925 -0.00010 -0.00691 -0.00192 -0.00884 -0.33809 D66 -2.34478 -0.00009 -0.00664 -0.00214 -0.00879 -2.35358 D67 1.78536 -0.00005 -0.00578 -0.00161 -0.00740 1.77796 D68 2.60420 -0.00001 -0.00785 -0.00146 -0.00929 2.59491 D69 0.58867 -0.00001 -0.00758 -0.00168 -0.00925 0.57942 D70 -1.56437 0.00004 -0.00672 -0.00115 -0.00785 -1.57222 D71 -3.11692 0.00000 -0.00331 0.00131 -0.00200 -3.11892 D72 -1.02957 0.00002 -0.00298 0.00097 -0.00201 -1.03158 D73 1.08896 -0.00002 -0.00339 0.00123 -0.00215 1.08680 D74 -1.06389 0.00002 -0.00304 0.00151 -0.00153 -1.06541 D75 1.02347 0.00004 -0.00270 0.00117 -0.00153 1.02193 D76 -3.14119 0.00000 -0.00312 0.00144 -0.00168 3.14031 D77 1.04451 -0.00002 -0.00355 0.00131 -0.00224 1.04227 D78 3.13186 0.00000 -0.00321 0.00096 -0.00225 3.12961 D79 -1.03280 -0.00004 -0.00362 0.00123 -0.00239 -1.03519 D80 -2.72340 -0.00005 0.01848 0.00283 0.02127 -2.70213 D81 -1.35784 -0.00008 0.01502 0.00124 0.01630 -1.34154 D82 -0.70909 -0.00001 0.01821 0.00293 0.02110 -0.68799 D83 0.65648 -0.00004 0.01475 0.00134 0.01613 0.67261 D84 1.44686 0.00002 0.01822 0.00284 0.02102 1.46788 D85 2.81243 -0.00002 0.01476 0.00125 0.01605 2.82847 D86 3.13263 -0.00003 -0.00268 -0.00036 -0.00304 3.12959 D87 -1.07911 -0.00001 -0.00228 -0.00047 -0.00275 -1.08187 D88 1.04733 -0.00002 -0.00263 -0.00022 -0.00285 1.04448 D89 -1.08773 0.00000 -0.00200 -0.00011 -0.00211 -1.08985 D90 0.98371 0.00001 -0.00160 -0.00023 -0.00183 0.98188 D91 3.11015 0.00001 -0.00194 0.00002 -0.00192 3.10823 D92 1.02454 0.00000 -0.00186 0.00005 -0.00180 1.02274 D93 3.09598 0.00002 -0.00146 -0.00006 -0.00152 3.09446 D94 -1.06076 0.00001 -0.00180 0.00018 -0.00162 -1.06238 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.169589 0.001800 NO RMS Displacement 0.023205 0.001200 NO Predicted change in Energy=-1.051504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.469485 -0.289444 0.898408 2 12 0 3.819893 -0.460911 -0.213178 3 17 0 1.295770 -1.144751 -0.429315 4 17 0 -0.731747 -0.401500 3.191102 5 6 0 3.749756 1.476030 0.676597 6 1 0 4.715272 1.707851 1.150259 7 1 0 3.577321 2.298249 -0.035791 8 1 0 2.999928 1.598029 1.473558 9 8 0 -2.168662 -1.175895 0.179428 10 6 0 -3.054733 -1.965760 1.032011 11 1 0 -3.294996 -2.892363 0.502857 12 1 0 -2.463532 -2.207505 1.916598 13 6 0 -4.299583 -1.185500 1.417969 14 1 0 -4.878453 -0.869615 0.544200 15 1 0 -4.946208 -1.817962 2.034846 16 1 0 -4.030044 -0.305631 2.008372 17 6 0 -2.467064 -1.230908 -1.244404 18 1 0 -3.551890 -1.141078 -1.365651 19 1 0 -2.008352 -0.331960 -1.664836 20 6 0 -1.922230 -2.484096 -1.911117 21 1 0 -2.377322 -3.392831 -1.506634 22 1 0 -2.151950 -2.448158 -2.981383 23 1 0 -0.838239 -2.546551 -1.789926 24 8 0 -0.722210 1.593462 0.173634 25 6 0 -1.890303 2.375637 0.557202 26 1 0 -2.707972 1.653001 0.628198 27 1 0 -2.119617 3.058954 -0.267416 28 6 0 0.323625 2.348436 -0.517776 29 1 0 1.269999 1.877922 -0.248020 30 1 0 0.325708 3.364194 -0.112670 31 6 0 0.106719 2.330680 -2.020620 32 1 0 0.895868 2.912384 -2.507944 33 1 0 0.157356 1.307019 -2.402083 34 1 0 -0.855688 2.770209 -2.302460 35 6 0 -1.688896 3.110897 1.872320 36 1 0 -2.602953 3.660747 2.120945 37 1 0 -1.473669 2.406164 2.679914 38 1 0 -0.871476 3.835325 1.810587 39 6 0 5.018259 -1.979991 -1.065578 40 1 0 4.817625 -2.120126 -2.137859 41 1 0 6.095294 -1.777389 -0.979992 42 1 0 4.853300 -2.962061 -0.599746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.434387 0.000000 3 Cl 2.368655 2.624033 0.000000 4 Cl 2.310364 5.684195 4.215527 0.000000 5 C 4.579093 2.132688 3.756805 5.470989 0.000000 6 H 5.561863 2.713705 4.724975 6.187440 1.100145 7 H 4.893416 2.775477 4.149047 6.022421 1.101488 8 H 3.991262 2.785077 3.748056 4.568749 1.101032 9 O 2.046933 6.043851 3.517645 3.425580 6.504426 10 C 3.084055 7.146716 4.662232 3.536219 7.633695 11 H 3.862015 7.552901 4.999823 4.472282 8.291054 12 H 2.948202 6.860610 4.556875 2.808041 7.328778 13 C 3.967684 8.313337 5.892546 4.060556 8.510302 14 H 4.461060 8.740817 6.256553 4.941699 8.942347 15 H 4.865071 9.150942 6.744449 4.594015 9.397607 16 H 3.729593 8.159713 5.916987 3.505254 8.091553 17 C 3.077064 6.417332 3.851066 4.834558 7.047454 18 H 3.918222 7.492263 4.937260 5.409637 8.020851 19 H 2.990007 6.007693 3.619994 5.021423 6.473557 20 C 3.849727 6.320463 3.787493 5.638004 7.385817 21 H 4.365213 6.976722 4.439153 5.807297 8.124862 22 H 4.748002 6.875683 4.483156 6.656227 7.975601 23 H 3.529540 5.341743 2.893147 5.424318 6.581382 24 O 2.033348 5.000078 3.454505 3.617330 4.501694 25 C 3.039375 6.422292 4.849475 3.999021 5.712601 26 H 2.976060 6.913000 4.997570 3.833395 6.460334 27 H 3.910735 6.904359 5.418691 5.085496 6.151938 28 C 3.097258 4.495453 3.627016 4.736215 3.731754 29 H 3.006256 3.460247 3.028215 4.585882 2.676869 30 H 3.873458 5.181782 4.622972 5.119919 3.989011 31 C 3.964566 4.984726 4.003088 5.943894 4.612713 32 H 4.870228 5.019462 4.576130 6.790440 4.510997 33 H 3.719525 4.618556 3.346487 5.915510 4.734150 34 H 4.444793 6.055270 4.844002 6.344629 5.635583 35 C 3.741362 6.888678 5.684743 3.871984 5.803575 36 H 4.652987 7.980549 6.693032 4.598750 6.871394 37 H 3.383556 6.679214 5.472303 2.948684 5.671208 38 H 4.243511 6.675494 5.874970 4.458254 5.311120 39 C 6.068816 2.114302 3.867736 7.326222 4.072881 40 H 6.365834 2.729992 4.034097 7.883338 4.689759 41 H 6.988468 2.738351 4.872259 8.117856 4.339420 42 H 6.141611 2.733699 3.998460 7.219400 4.748000 6 7 8 9 10 6 H 0.000000 7 H 1.746487 0.000000 8 H 1.748996 1.761200 0.000000 9 O 7.526424 6.718060 6.006975 0.000000 10 C 8.595486 7.956514 7.039494 1.461474 0.000000 11 H 9.259886 8.629099 7.793070 2.078340 1.093766 12 H 8.212948 7.784957 6.672913 2.041795 1.091079 13 C 9.471577 8.734732 7.812425 2.464731 1.519020 14 H 9.952397 9.048308 8.307939 2.751332 2.182990 15 H 10.322696 9.689236 8.667475 3.401410 2.145973 16 H 9.015044 8.296433 7.302770 2.750843 2.158828 17 C 8.121372 7.102837 6.728908 1.455804 2.463214 18 H 9.099020 8.026403 7.647884 2.074077 2.583804 19 H 7.569195 6.385259 6.217494 2.034511 3.322228 20 C 8.426202 7.525473 7.235151 2.478406 3.195816 21 H 9.131316 8.367171 7.918651 2.793053 2.990006 22 H 9.027825 8.001840 7.922119 3.407295 4.141867 23 H 7.588552 6.785739 6.523756 2.743552 3.635037 24 O 5.525677 4.361944 3.942606 3.124355 4.341144 25 C 6.665679 5.500232 5.035746 3.582398 4.519852 26 H 7.441782 6.353121 5.770423 2.914602 3.657695 27 H 7.109922 5.752167 5.601342 4.258640 5.273585 28 C 4.741229 3.289585 3.419228 4.372471 5.694508 29 H 3.722098 2.354878 2.456588 4.618756 5.925848 30 H 4.858676 3.422738 3.575879 5.188412 6.414521 31 C 5.628602 3.998209 4.595293 4.723731 6.145952 32 H 5.424131 3.698499 4.691157 5.772984 7.206581 33 H 5.792617 4.275282 4.815132 4.270763 5.729013 34 H 6.639689 5.001211 5.522508 4.843078 6.195474 35 C 6.595702 5.659888 4.942960 4.633859 5.323915 36 H 7.636260 6.686083 6.005514 5.229838 5.748692 37 H 6.413305 5.735783 4.703344 4.423415 4.932451 38 H 6.014477 5.056037 4.484067 5.427311 6.247029 39 C 4.312994 4.630346 4.829399 7.338151 8.341060 40 H 5.047337 5.047681 5.492816 7.420889 8.487987 41 H 4.311534 4.882881 5.195636 8.366542 9.370520 42 H 4.988952 5.442153 5.341160 7.287349 8.135861 11 12 13 14 15 11 H 0.000000 12 H 1.777365 0.000000 13 C 2.181744 2.159678 0.000000 14 H 2.569154 3.083061 1.094689 0.000000 15 H 2.495562 2.515831 1.094838 1.768043 0.000000 16 H 3.081890 2.465665 1.093341 1.783724 1.768389 17 C 2.549279 3.308426 3.232401 3.023976 4.152621 18 H 2.573775 3.618694 2.882630 2.341152 3.737068 19 H 3.593051 4.068357 3.934712 3.661475 4.952459 20 C 2.806856 3.875682 4.291966 4.168259 5.015855 21 H 2.265094 3.623665 4.137717 4.102218 4.649890 22 H 3.693752 4.913779 5.055783 4.728145 5.776468 23 H 3.378180 4.061385 4.911614 4.958184 5.659959 24 O 5.181722 4.529622 4.697722 4.845453 5.739693 25 C 5.452333 4.814741 4.384888 4.411447 5.395207 26 H 4.584827 4.077159 3.348738 3.328909 4.363020 27 H 6.114982 5.711723 5.060451 4.868629 6.088870 28 C 6.449968 5.869499 6.132688 6.208483 7.186508 29 H 6.645195 5.942688 6.571174 6.780858 7.583685 30 H 7.254852 6.552985 6.666025 6.740913 7.698030 31 C 6.724565 6.534753 6.603250 6.455395 7.693510 32 H 7.766811 7.554826 7.694034 7.547310 8.783107 33 H 6.163783 6.154018 6.377284 6.227173 7.449712 34 H 6.773828 6.720361 6.430368 6.126535 7.523024 35 C 6.363499 5.374702 5.047886 5.270830 5.910173 36 H 6.785306 5.873463 5.182551 5.309256 5.959405 37 H 6.010923 4.780002 4.741134 5.185032 5.506168 38 H 7.269483 6.249934 6.092188 6.308412 6.972330 39 C 8.508973 8.057440 9.675816 10.088074 10.436929 40 H 8.566466 8.334356 9.830611 10.137610 10.622391 41 H 9.571811 9.045924 10.684289 11.116220 11.445771 42 H 8.222853 7.774148 9.539529 10.019678 10.211777 16 17 18 19 20 16 H 0.000000 17 C 3.725532 0.000000 18 H 3.508651 1.095270 0.000000 19 H 4.192898 1.093293 1.768246 0.000000 20 C 4.954895 1.520471 2.181060 2.167893 0.000000 21 H 4.961609 2.179616 2.543596 3.087086 1.093853 22 H 5.745896 2.144317 2.505770 2.496440 1.095232 23 H 5.443933 2.163697 3.085331 2.507833 1.092531 24 O 4.232562 3.610043 4.225422 2.956583 4.734207 25 C 3.724726 4.072542 4.338838 3.504635 5.450745 26 H 2.736602 3.446971 3.534757 3.112482 4.917427 27 H 4.488806 4.413404 4.571410 3.669258 5.784990 28 C 5.690337 4.596481 5.283485 3.733414 5.508051 29 H 6.160330 4.962182 5.797764 4.199825 5.655389 30 H 6.077747 5.495031 6.074800 4.638815 6.518446 31 C 6.347891 4.462262 5.086010 3.419028 5.225963 32 H 7.417367 5.483860 6.125188 4.435210 6.117179 33 H 6.291825 3.829997 4.563537 2.814262 4.351813 34 H 6.174188 4.441279 4.842033 3.370260 5.375722 35 C 4.143929 5.400998 5.659902 4.946391 6.758165 36 H 4.216802 5.939051 6.009522 5.534203 7.381057 37 H 3.786801 5.442004 5.767887 5.163339 6.722605 38 H 5.211832 6.127445 6.483647 5.544124 7.408795 39 C 9.701775 7.524837 8.616337 7.242125 7.009953 40 H 9.938051 7.392947 8.461892 7.072145 6.753483 41 H 10.659215 8.583853 9.675835 8.259985 8.102291 42 H 9.631858 7.549848 8.634223 7.425235 6.917800 21 22 23 24 25 21 H 0.000000 22 H 1.765810 0.000000 23 H 1.779106 1.776257 0.000000 24 O 5.515960 5.322874 4.583529 0.000000 25 C 6.145879 5.988242 5.553718 1.457176 0.000000 26 H 5.488830 5.491607 5.194176 2.037995 1.093538 27 H 6.574770 6.139621 5.948247 2.072422 1.095218 28 C 6.421456 5.933393 5.189334 1.463491 2.461259 29 H 6.532067 6.155971 5.137908 2.056115 3.299032 30 H 7.409919 6.939146 6.253389 2.077401 2.517276 31 C 6.260448 5.372331 4.973283 2.458732 3.261178 32 H 7.174408 6.184558 5.772577 3.398322 4.176837 33 H 5.414333 4.446328 4.026903 2.736787 3.753960 34 H 6.397794 5.419649 5.341436 2.744739 3.066558 35 C 7.361368 7.394319 6.792819 2.474394 1.520101 36 H 7.934935 7.972195 7.545838 3.406300 2.145850 37 H 7.209169 7.488311 6.701689 2.739820 2.163429 38 H 8.094304 8.005295 7.327560 2.779900 2.177079 39 C 7.542232 7.436490 5.928258 6.874461 8.326652 40 H 7.333858 7.028094 5.682578 7.058577 8.513021 41 H 8.641310 8.513080 7.022926 7.692325 9.131284 42 H 7.299993 7.416860 5.829476 7.241355 8.677887 26 27 28 29 30 26 H 0.000000 27 H 1.767764 0.000000 28 C 3.314735 2.556745 0.000000 29 H 4.079535 3.589528 1.090768 0.000000 30 H 3.560939 2.469156 1.093563 1.766072 0.000000 31 C 3.924025 2.925863 1.518520 2.168022 2.180913 32 H 4.940556 3.759600 2.146222 2.513432 2.503308 33 H 4.184783 3.579201 2.159353 2.490761 3.082487 34 H 3.642508 2.412942 2.180314 3.087952 2.558065 35 C 2.170672 2.183275 3.216232 3.843323 2.839537 36 H 2.504070 2.509988 4.153297 4.877523 3.695137 37 H 2.510040 3.087093 3.668627 4.047167 3.457471 38 H 3.087604 2.545330 3.010047 3.557416 2.313899 39 C 8.704146 8.773671 6.408975 5.440712 7.175541 40 H 8.861274 8.857017 6.541311 5.669349 7.372684 41 H 9.583911 9.559432 7.109728 6.097585 7.776647 42 H 8.943125 9.218711 6.980404 6.032345 7.794731 31 32 33 34 35 31 C 0.000000 32 H 1.094815 0.000000 33 H 1.093599 1.770256 0.000000 34 H 1.094919 1.769290 1.782445 0.000000 35 C 4.357517 5.089904 4.993310 4.270724 0.000000 36 H 5.124838 5.850505 5.798028 4.838647 1.095285 37 H 4.959672 5.725804 5.449317 5.033734 1.093243 38 H 4.230717 4.756577 5.019702 4.248749 1.093975 39 C 6.604333 6.558191 6.018228 7.654903 8.918202 40 H 6.481979 6.390877 5.790790 7.491926 9.261747 41 H 7.336359 7.166774 6.840689 8.411048 9.624170 42 H 7.249967 7.335639 6.597375 8.267448 9.262411 36 37 38 39 40 36 H 0.000000 37 H 1.778119 0.000000 38 H 1.767714 1.777883 0.000000 39 C 10.002737 8.684020 8.762375 0.000000 40 H 10.325739 9.125712 9.133646 1.099853 0.000000 41 H 10.716746 9.390752 9.371541 1.099262 1.758000 42 H 10.337285 8.922138 9.207998 1.099396 1.753829 41 42 41 H 0.000000 42 H 1.758006 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 0.458178 -0.069314 -0.568889 2 12 0 -3.967683 -0.324278 -0.466243 3 17 0 -1.540939 -1.181018 0.046066 4 17 0 1.202519 0.491129 -2.683042 5 6 0 -3.727853 1.782581 -0.694249 6 1 0 -4.572789 2.198216 -1.263152 7 1 0 -3.718223 2.344778 0.252913 8 1 0 -2.826986 2.094093 -1.245312 9 8 0 1.973873 -1.222740 0.180917 10 6 0 3.028029 -1.771397 -0.669751 11 1 0 3.158865 -2.825328 -0.408151 12 1 0 2.640478 -1.705778 -1.687569 13 6 0 4.319263 -0.982306 -0.537579 14 1 0 4.696385 -0.973356 0.490060 15 1 0 5.087936 -1.437695 -1.170377 16 1 0 4.173260 0.046929 -0.876334 17 6 0 1.963481 -1.715262 1.550837 18 1 0 2.996920 -1.726162 1.913470 19 1 0 1.417717 -0.957928 2.119938 20 6 0 1.300940 -3.077624 1.680605 21 1 0 1.839867 -3.848827 1.122647 22 1 0 1.297714 -3.374478 2.734834 23 1 0 0.268054 -3.040694 1.326475 24 8 0 0.533926 1.495689 0.727078 25 6 0 1.749633 2.290172 0.846303 26 1 0 2.570299 1.576955 0.729446 27 1 0 1.792272 2.683430 1.867593 28 6 0 -0.641782 2.067929 1.384388 29 1 0 -1.504903 1.752443 0.796794 30 1 0 -0.567053 3.156669 1.314092 31 6 0 -0.748932 1.591961 2.822399 32 1 0 -1.628883 2.045445 3.290009 33 1 0 -0.870080 0.505659 2.857479 34 1 0 0.127572 1.873428 3.415159 35 6 0 1.825483 3.393316 -0.196783 36 1 0 2.766423 3.940390 -0.074345 37 1 0 1.793188 2.973798 -1.205813 38 1 0 1.007012 4.110982 -0.087955 39 6 0 -5.305825 -1.958869 -0.378156 40 1 0 -5.336287 -2.422520 0.618727 41 1 0 -6.341903 -1.680284 -0.617553 42 1 0 -5.036691 -2.765554 -1.074934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636993 0.2115231 0.1883092 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 968.7053677464 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= 8701 LenP2D= 23365. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.44D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000843 -0.001150 -0.000024 Ang= -0.16 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977395278 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8701 LenP2D= 23365. 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 0.000261132 -0.000085905 -0.000097750 2 12 0.000030023 -0.000047441 0.000101349 3 17 -0.000014831 0.000121791 0.000030433 4 17 -0.000043938 0.000023281 -0.000016970 5 6 -0.000138237 -0.000048679 -0.000024220 6 1 0.000009871 0.000016674 -0.000016616 7 1 0.000106027 0.000114429 -0.000047676 8 1 0.000069280 0.000002645 -0.000004733 9 8 0.000024781 -0.000112720 -0.000195154 10 6 -0.000017561 0.000049435 0.000060705 11 1 -0.000012036 0.000013709 -0.000000819 12 1 0.000000264 -0.000009346 -0.000004985 13 6 0.000007484 0.000003685 0.000009876 14 1 0.000000472 -0.000001265 -0.000002386 15 1 0.000007652 0.000002999 0.000004037 16 1 0.000007716 -0.000003611 0.000008769 17 6 -0.000005570 -0.000013460 0.000193970 18 1 -0.000017753 0.000011129 -0.000036892 19 1 0.000013906 0.000001438 -0.000008216 20 6 0.000012836 0.000000169 -0.000055466 21 1 0.000012253 -0.000000328 0.000020067 22 1 0.000001000 -0.000022399 0.000008823 23 1 0.000006675 -0.000006053 0.000007426 24 8 -0.000367858 0.000124479 0.000338598 25 6 0.000228471 -0.000037877 -0.000165028 26 1 -0.000047460 0.000022051 -0.000002515 27 1 -0.000012939 0.000002171 -0.000001210 28 6 0.000146000 0.000022367 -0.000196999 29 1 -0.000150144 -0.000110719 0.000131054 30 1 -0.000025217 -0.000001262 0.000000772 31 6 -0.000010944 -0.000023764 0.000033687 32 1 0.000002233 -0.000002158 -0.000015869 33 1 -0.000001646 -0.000005744 -0.000018078 34 1 -0.000002107 0.000001157 -0.000003760 35 6 -0.000055762 0.000024171 0.000011075 36 1 0.000005757 -0.000004971 -0.000004264 37 1 0.000023123 -0.000016549 -0.000016502 38 1 0.000019156 0.000011142 0.000002957 39 6 -0.000072418 -0.000042256 0.000004106 40 1 0.000038758 -0.000074242 -0.000009385 41 1 -0.000005122 0.000084915 -0.000005221 42 1 -0.000033328 0.000016912 -0.000016994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367858 RMS 0.000078076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724615 RMS 0.000086688 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 27 28 29 30 31 32 DE= -1.20D-05 DEPred=-1.05D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.7089D+00 3.7502D-01 Trust test= 1.14D+00 RLast= 1.25D-01 DXMaxT set to 1.02D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00021 0.00178 0.00328 0.00453 0.00494 Eigenvalues --- 0.00499 0.00505 0.00557 0.00726 0.00831 Eigenvalues --- 0.00916 0.01012 0.01057 0.01175 0.01239 Eigenvalues --- 0.01574 0.02257 0.03187 0.03851 0.03966 Eigenvalues --- 0.04383 0.04495 0.04706 0.04974 0.05346 Eigenvalues --- 0.05371 0.05413 0.05445 0.05519 0.05540 Eigenvalues --- 0.05571 0.05632 0.05829 0.05852 0.05863 Eigenvalues --- 0.05880 0.06290 0.07513 0.07894 0.08011 Eigenvalues --- 0.08654 0.09088 0.09376 0.09493 0.09745 Eigenvalues --- 0.10185 0.10733 0.11158 0.11183 0.11515 Eigenvalues --- 0.12826 0.12900 0.13016 0.13087 0.13433 Eigenvalues --- 0.13604 0.13838 0.14251 0.14633 0.15311 Eigenvalues --- 0.15750 0.15970 0.15983 0.15999 0.16001 Eigenvalues --- 0.16007 0.16014 0.16023 0.16049 0.16051 Eigenvalues --- 0.16088 0.16176 0.16329 0.16664 0.17586 Eigenvalues --- 0.20759 0.21651 0.22208 0.22421 0.23092 Eigenvalues --- 0.23981 0.24829 0.25422 0.27088 0.29069 Eigenvalues --- 0.30395 0.30487 0.30763 0.31054 0.31622 Eigenvalues --- 0.32334 0.33671 0.33703 0.33741 0.33792 Eigenvalues --- 0.34185 0.34198 0.34233 0.34250 0.34258 Eigenvalues --- 0.34271 0.34272 0.34297 0.34303 0.34326 Eigenvalues --- 0.34363 0.34384 0.34389 0.34418 0.34443 Eigenvalues --- 0.34453 0.34496 0.34577 0.34668 0.35456 Eigenvalues --- 0.36571 0.36897 0.38395 0.39726 2.03194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.85607705D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11358 1.39831 -1.26556 -2.02868 1.78235 Iteration 1 RMS(Cart)= 0.02377865 RMS(Int)= 0.00051835 Iteration 2 RMS(Cart)= 0.00055925 RMS(Int)= 0.00001568 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47611 -0.00007 -0.00477 -0.00002 -0.00480 4.47131 R2 4.36595 -0.00001 -0.00012 0.00045 0.00034 4.36629 R3 3.86814 0.00002 0.00167 -0.00107 0.00060 3.86874 R4 3.84247 -0.00001 0.00280 -0.00054 0.00227 3.84474 R5 4.03020 0.00004 0.00001 0.00013 0.00013 4.03033 R6 3.99545 -0.00001 0.00007 -0.00001 0.00006 3.99551 R7 2.07897 0.00001 -0.00025 0.00009 -0.00017 2.07880 R8 2.08151 0.00005 0.00020 -0.00004 0.00010 2.08161 R9 2.08065 -0.00008 0.00015 -0.00003 0.00010 2.08075 R10 4.45007 0.00003 0.00035 0.00602 0.00639 4.45647 R11 4.64228 0.00000 0.00194 0.00481 0.00676 4.64904 R12 2.76178 0.00001 -0.00015 -0.00015 -0.00030 2.76148 R13 2.75107 -0.00010 -0.00038 -0.00014 -0.00052 2.75056 R14 2.06692 -0.00001 0.00004 -0.00004 0.00000 2.06692 R15 2.06184 -0.00001 -0.00003 -0.00001 -0.00004 2.06180 R16 2.87053 -0.00001 0.00011 0.00000 0.00011 2.87064 R17 2.06866 0.00000 0.00002 -0.00002 0.00001 2.06867 R18 2.06894 0.00000 -0.00003 0.00001 -0.00002 2.06892 R19 2.06612 0.00000 0.00000 0.00003 0.00002 2.06614 R20 2.06976 0.00002 -0.00003 0.00009 0.00006 2.06982 R21 2.06602 0.00001 0.00010 -0.00004 0.00006 2.06608 R22 2.87327 0.00004 -0.00008 0.00016 0.00008 2.87336 R23 2.06708 0.00000 0.00003 -0.00003 -0.00001 2.06708 R24 2.06969 0.00000 0.00003 -0.00002 0.00001 2.06970 R25 2.06458 0.00001 -0.00002 0.00003 0.00001 2.06459 R26 2.75366 -0.00018 -0.00024 -0.00021 -0.00045 2.75321 R27 2.76560 -0.00005 0.00041 0.00031 0.00073 2.76632 R28 2.06649 0.00002 0.00028 -0.00003 0.00025 2.06674 R29 2.06966 0.00000 0.00004 0.00005 0.00009 2.06975 R30 2.87257 0.00001 -0.00012 -0.00001 -0.00013 2.87244 R31 2.06125 -0.00005 -0.00011 0.00001 -0.00010 2.06115 R32 2.06653 0.00000 -0.00004 -0.00001 -0.00006 2.06648 R33 2.86959 -0.00001 -0.00008 -0.00008 -0.00017 2.86942 R34 2.06890 0.00001 -0.00005 0.00003 -0.00002 2.06888 R35 2.06660 0.00001 0.00000 -0.00001 -0.00001 2.06659 R36 2.06910 0.00000 0.00005 0.00002 0.00006 2.06916 R37 2.06979 -0.00001 -0.00006 0.00001 -0.00006 2.06973 R38 2.06593 0.00001 -0.00004 -0.00001 -0.00005 2.06588 R39 2.06731 0.00002 0.00018 -0.00002 0.00016 2.06747 R40 2.07842 0.00002 -0.00033 0.00000 -0.00033 2.07809 R41 2.07730 0.00001 0.00009 -0.00002 0.00007 2.07738 R42 2.07756 -0.00002 0.00032 -0.00004 0.00029 2.07784 A1 2.24380 0.00007 0.00195 0.00034 0.00229 2.24609 A2 1.83939 0.00005 -0.00038 -0.00119 -0.00156 1.83784 A3 1.80000 -0.00016 0.00006 0.00188 0.00195 1.80195 A4 1.80629 -0.00001 -0.00078 -0.00008 -0.00086 1.80543 A5 1.96549 -0.00003 -0.00127 -0.00212 -0.00339 1.96210 A6 1.74431 0.00012 0.00000 0.00146 0.00146 1.74578 A7 2.56693 0.00016 0.00182 0.00074 0.00257 2.56950 A8 1.91999 0.00005 0.00345 -0.00001 0.00344 1.92343 A9 1.99684 0.00016 -0.00093 -0.00018 -0.00113 1.99571 A10 2.00978 -0.00021 -0.00360 0.00058 -0.00298 2.00680 A11 1.83232 -0.00007 0.00049 -0.00019 0.00033 1.83265 A12 1.83661 0.00002 0.00052 -0.00018 0.00033 1.83694 A13 1.85336 0.00005 0.00044 -0.00009 0.00032 1.85368 A14 1.64931 -0.00008 0.00503 -0.00035 0.00462 1.65393 A15 1.55574 -0.00003 0.00399 0.00024 0.00425 1.55999 A16 2.13226 -0.00005 -0.00046 0.00090 0.00045 2.13271 A17 2.12946 0.00001 0.00033 -0.00062 -0.00029 2.12916 A18 2.01071 0.00004 -0.00005 0.00053 0.00049 2.01120 A19 1.88474 0.00000 0.00006 0.00013 0.00020 1.88493 A20 1.83817 0.00001 0.00006 -0.00022 -0.00016 1.83800 A21 1.94708 0.00000 0.00026 -0.00003 0.00022 1.94731 A22 1.90028 0.00000 -0.00003 0.00004 0.00001 1.90029 A23 1.95850 0.00000 -0.00012 0.00019 0.00006 1.95856 A24 1.93036 -0.00001 -0.00021 -0.00012 -0.00033 1.93002 A25 1.95926 0.00000 0.00006 0.00007 0.00012 1.95939 A26 1.90757 0.00000 0.00013 -0.00012 0.00000 1.90757 A27 1.92681 -0.00001 0.00007 -0.00010 -0.00003 1.92678 A28 1.87980 0.00000 -0.00013 0.00003 -0.00010 1.87970 A29 1.90621 0.00001 -0.00035 0.00021 -0.00014 1.90608 A30 1.88203 0.00000 0.00024 -0.00010 0.00014 1.88217 A31 1.88409 0.00002 -0.00012 0.00060 0.00049 1.88457 A32 1.83282 0.00000 0.00013 -0.00010 0.00003 1.83285 A33 1.96769 0.00000 0.00027 -0.00021 0.00006 1.96775 A34 1.88132 0.00000 -0.00019 -0.00014 -0.00032 1.88100 A35 1.95409 0.00000 -0.00043 0.00039 -0.00005 1.95404 A36 1.93770 -0.00002 0.00035 -0.00055 -0.00020 1.93750 A37 1.95357 -0.00001 0.00020 -0.00011 0.00009 1.95366 A38 1.90318 0.00002 -0.00037 0.00047 0.00010 1.90328 A39 1.93265 0.00000 0.00030 -0.00040 -0.00010 1.93255 A40 1.87690 0.00000 -0.00009 0.00005 -0.00004 1.87686 A41 1.90105 0.00000 0.00012 -0.00013 -0.00001 1.90104 A42 1.89482 0.00000 -0.00018 0.00014 -0.00004 1.89478 A43 2.09771 0.00051 0.00097 0.00218 0.00316 2.10087 A44 2.16190 -0.00072 -0.00070 -0.00249 -0.00316 2.15875 A45 2.00457 0.00022 -0.00081 0.00016 -0.00063 2.00394 A46 1.83565 0.00004 0.00021 0.00037 0.00058 1.83623 A47 1.88026 0.00002 -0.00002 -0.00019 -0.00021 1.88005 A48 1.96184 -0.00005 0.00042 0.00005 0.00047 1.96231 A49 1.88034 -0.00002 -0.00053 0.00009 -0.00044 1.87989 A50 1.94179 -0.00002 -0.00030 -0.00014 -0.00044 1.94135 A51 1.95774 0.00002 0.00020 -0.00015 0.00005 1.95778 A52 1.85527 -0.00025 0.00047 -0.00033 0.00014 1.85541 A53 1.88128 0.00011 -0.00013 -0.00015 -0.00029 1.88099 A54 1.93848 0.00002 -0.00063 0.00006 -0.00058 1.93790 A55 1.88326 0.00008 -0.00027 0.00030 0.00003 1.88329 A56 1.94297 0.00010 0.00092 0.00021 0.00113 1.94410 A57 1.95817 -0.00006 -0.00034 -0.00010 -0.00044 1.95773 A58 0.74837 0.00001 -0.00005 -0.00096 -0.00100 0.74736 A59 2.49045 0.00010 0.00056 -0.00128 -0.00081 2.48964 A60 2.55610 -0.00005 -0.00055 0.00229 0.00166 2.55776 A61 1.90853 0.00001 0.00039 0.00007 0.00046 1.90899 A62 1.92788 0.00002 0.00035 0.00019 0.00054 1.92842 A63 1.95585 -0.00001 -0.00079 -0.00017 -0.00096 1.95489 A64 1.88463 -0.00001 0.00010 -0.00022 -0.00012 1.88451 A65 1.88147 0.00000 0.00019 0.00004 0.00023 1.88170 A66 1.90357 0.00000 -0.00020 0.00008 -0.00013 1.90345 A67 1.90565 0.00001 -0.00009 -0.00021 -0.00030 1.90536 A68 1.93198 -0.00004 -0.00026 -0.00016 -0.00042 1.93156 A69 1.95032 0.00002 0.00018 0.00007 0.00025 1.95057 A70 1.89676 0.00002 0.00057 -0.00015 0.00042 1.89718 A71 1.87963 0.00000 -0.00008 0.00011 0.00003 1.87965 A72 1.89806 0.00000 -0.00031 0.00034 0.00004 1.89810 A73 1.96189 0.00013 0.00349 -0.00048 0.00301 1.96491 A74 1.97308 -0.00011 -0.00034 0.00084 0.00049 1.97357 A75 1.96702 -0.00002 -0.00297 -0.00041 -0.00338 1.96364 A76 1.85263 -0.00002 0.00069 -0.00004 0.00065 1.85328 A77 1.84617 -0.00005 0.00008 0.00011 0.00021 1.84639 A78 1.85320 0.00007 -0.00097 -0.00002 -0.00100 1.85220 D1 2.14369 0.00010 -0.00040 0.00336 0.00296 2.14665 D2 -0.83327 0.00008 0.00070 -0.00278 -0.00207 -0.83534 D3 -0.24677 -0.00001 -0.00202 0.00376 0.00174 -0.24504 D4 3.05946 -0.00003 -0.00092 -0.00238 -0.00330 3.05616 D5 -2.27710 -0.00002 -0.00041 0.00555 0.00513 -2.27197 D6 1.02914 -0.00004 0.00068 -0.00059 0.00010 1.02924 D7 2.93892 0.00010 0.01032 0.00373 0.01405 2.95297 D8 -0.42181 0.00016 0.00751 0.00294 0.01045 -0.41136 D9 -0.86173 0.00002 0.01199 0.00411 0.01610 -0.84563 D10 2.06072 0.00008 0.00918 0.00333 0.01250 2.07323 D11 1.04497 0.00005 0.01068 0.00405 0.01474 1.05971 D12 -2.31576 0.00012 0.00788 0.00326 0.01114 -2.30462 D13 -0.45117 -0.00006 0.01753 0.00098 0.01850 -0.43268 D14 1.60599 -0.00001 0.01998 0.00061 0.02061 1.62660 D15 -2.52242 0.00001 0.01673 0.00083 0.01756 -2.50486 D16 -1.97255 -0.00001 -0.06191 -0.00731 -0.06923 -2.04178 D17 0.12460 -0.00002 -0.05871 -0.00710 -0.06582 0.05878 D18 2.22624 -0.00002 -0.06246 -0.00681 -0.06926 2.15699 D19 1.34877 -0.00018 0.00322 -0.00044 0.00274 1.35151 D20 -2.82794 -0.00007 0.00730 -0.00069 0.00658 -2.82136 D21 -0.88793 -0.00006 0.00825 -0.00100 0.00722 -0.88072 D22 -1.39382 -0.00003 -0.00472 0.00116 -0.00359 -1.39741 D23 2.77222 0.00002 -0.00726 0.00096 -0.00635 2.76587 D24 0.83522 0.00007 -0.00820 0.00128 -0.00698 0.82824 D25 0.51292 -0.00001 -0.00399 0.00046 -0.00355 0.50937 D26 2.73673 -0.00012 -0.00528 0.00399 -0.00129 2.73544 D27 -0.51148 -0.00003 0.00430 -0.00047 0.00378 -0.50770 D28 -2.59558 -0.00024 0.00320 0.00386 0.00706 -2.58852 D29 -2.33094 -0.00003 0.00428 -0.00714 -0.00287 -2.33381 D30 -0.30270 -0.00003 0.00430 -0.00714 -0.00285 -0.30556 D31 1.79227 -0.00003 0.00422 -0.00745 -0.00323 1.78904 D32 0.65644 -0.00001 0.00327 -0.00150 0.00177 0.65821 D33 2.68467 -0.00001 0.00329 -0.00150 0.00179 2.68647 D34 -1.50354 -0.00001 0.00321 -0.00180 0.00142 -1.50212 D35 -2.53376 0.00000 0.00152 0.00269 0.00421 -2.52955 D36 -0.53015 0.00001 0.00132 0.00276 0.00407 -0.52608 D37 1.58180 -0.00001 0.00198 0.00190 0.00387 1.58567 D38 0.76178 -0.00001 0.00258 -0.00309 -0.00050 0.76128 D39 2.76539 0.00000 0.00238 -0.00302 -0.00064 2.76475 D40 -1.40585 -0.00002 0.00303 -0.00388 -0.00084 -1.40669 D41 1.03399 0.00000 -0.00299 0.00107 -0.00192 1.03207 D42 3.11853 0.00000 -0.00303 0.00107 -0.00196 3.11657 D43 -1.09736 -0.00001 -0.00262 0.00082 -0.00180 -1.09916 D44 -1.08368 0.00000 -0.00317 0.00079 -0.00237 -1.08605 D45 1.00086 0.00000 -0.00321 0.00079 -0.00242 0.99845 D46 3.06817 0.00000 -0.00280 0.00054 -0.00226 3.06591 D47 3.07379 0.00000 -0.00289 0.00070 -0.00219 3.07160 D48 -1.12485 0.00000 -0.00293 0.00070 -0.00223 -1.12709 D49 0.94245 0.00000 -0.00252 0.00045 -0.00207 0.94037 D50 1.09829 0.00000 0.00128 -0.00052 0.00075 1.09904 D51 -3.11042 0.00001 0.00105 -0.00022 0.00082 -3.10960 D52 -1.02662 0.00001 0.00077 0.00001 0.00078 -1.02585 D53 -1.03031 -0.00003 0.00155 -0.00145 0.00011 -1.03020 D54 1.04417 -0.00002 0.00132 -0.00115 0.00018 1.04434 D55 3.12797 -0.00001 0.00105 -0.00092 0.00013 3.12810 D56 -3.13387 -0.00001 0.00185 -0.00115 0.00069 -3.13318 D57 -1.05940 0.00000 0.00162 -0.00085 0.00076 -1.05864 D58 1.02440 0.00000 0.00134 -0.00062 0.00072 1.02511 D59 -0.63062 -0.00003 -0.00441 -0.00009 -0.00452 -0.63514 D60 -2.63276 -0.00005 -0.00389 -0.00029 -0.00420 -2.63695 D61 1.48483 -0.00005 -0.00440 0.00001 -0.00442 1.48042 D62 2.71123 0.00003 -0.00187 0.00098 -0.00087 2.71037 D63 0.70910 0.00002 -0.00135 0.00078 -0.00054 0.70856 D64 -1.45650 0.00001 -0.00186 0.00108 -0.00076 -1.45726 D65 -0.33809 -0.00001 -0.00240 -0.00134 -0.00376 -0.34185 D66 -2.35358 -0.00003 -0.00225 -0.00145 -0.00373 -2.35730 D67 1.77796 -0.00004 -0.00134 -0.00126 -0.00262 1.77534 D68 2.59491 0.00009 -0.00491 -0.00183 -0.00672 2.58819 D69 0.57942 0.00007 -0.00477 -0.00194 -0.00668 0.57274 D70 -1.57222 0.00006 -0.00385 -0.00175 -0.00558 -1.57780 D71 -3.11892 0.00001 -0.00288 0.00161 -0.00128 -3.12020 D72 -1.03158 0.00001 -0.00240 0.00119 -0.00120 -1.03278 D73 1.08680 -0.00001 -0.00284 0.00157 -0.00127 1.08553 D74 -1.06541 0.00002 -0.00254 0.00202 -0.00053 -1.06594 D75 1.02193 0.00002 -0.00206 0.00160 -0.00045 1.02148 D76 3.14031 0.00000 -0.00250 0.00198 -0.00052 3.13979 D77 1.04227 0.00000 -0.00330 0.00193 -0.00137 1.04089 D78 3.12961 0.00000 -0.00281 0.00151 -0.00130 3.12831 D79 -1.03519 -0.00001 -0.00326 0.00189 -0.00137 -1.03657 D80 -2.70213 -0.00016 -0.00827 -0.00299 -0.01129 -2.71342 D81 -1.34154 -0.00008 -0.00848 -0.00426 -0.01271 -1.35425 D82 -0.68799 -0.00012 -0.00832 -0.00319 -0.01153 -0.69952 D83 0.67261 -0.00003 -0.00853 -0.00446 -0.01296 0.65964 D84 1.46788 -0.00009 -0.00833 -0.00297 -0.01133 1.45655 D85 2.82847 0.00000 -0.00854 -0.00424 -0.01276 2.81571 D86 3.12959 0.00012 -0.00224 -0.00015 -0.00239 3.12720 D87 -1.08187 0.00012 -0.00166 -0.00027 -0.00193 -1.08380 D88 1.04448 0.00012 -0.00223 -0.00014 -0.00237 1.04211 D89 -1.08985 -0.00012 -0.00145 -0.00040 -0.00185 -1.09170 D90 0.98188 -0.00012 -0.00088 -0.00051 -0.00139 0.98049 D91 3.10823 -0.00012 -0.00144 -0.00039 -0.00183 3.10640 D92 1.02274 0.00000 -0.00138 0.00007 -0.00131 1.02142 D93 3.09446 0.00000 -0.00081 -0.00004 -0.00085 3.09361 D94 -1.06238 0.00001 -0.00138 0.00008 -0.00129 -1.06367 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.153833 0.001800 NO RMS Displacement 0.023797 0.001200 NO Predicted change in Energy=-1.116186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.471349 -0.286310 0.897931 2 12 0 3.821417 -0.461466 -0.214959 3 17 0 1.297186 -1.133183 -0.426305 4 17 0 -0.742778 -0.401051 3.189604 5 6 0 3.756543 1.485638 0.652935 6 1 0 4.724488 1.727500 1.116300 7 1 0 3.574531 2.298335 -0.068031 8 1 0 3.012046 1.613066 1.454107 9 8 0 -2.164776 -1.179431 0.172759 10 6 0 -3.052033 -1.971344 1.021924 11 1 0 -3.289352 -2.897943 0.491436 12 1 0 -2.462977 -2.212785 1.907998 13 6 0 -4.299202 -1.193459 1.405417 14 1 0 -4.875267 -0.875746 0.530455 15 1 0 -4.947434 -1.828313 2.018115 16 1 0 -4.032763 -0.314858 1.999128 17 6 0 -2.459654 -1.231427 -1.251641 18 1 0 -3.544249 -1.142433 -1.375812 19 1 0 -2.000963 -0.330953 -1.668901 20 6 0 -1.911576 -2.482299 -1.920142 21 1 0 -2.366911 -3.392626 -1.519541 22 1 0 -2.138033 -2.443746 -2.991017 23 1 0 -0.827890 -2.543931 -1.795814 24 8 0 -0.730005 1.599462 0.179359 25 6 0 -1.891015 2.385713 0.575004 26 1 0 -2.712179 1.667220 0.649643 27 1 0 -2.123339 3.073163 -0.245387 28 6 0 0.313449 2.352768 -0.518253 29 1 0 1.260701 1.881791 -0.252642 30 1 0 0.318278 3.368906 -0.114202 31 6 0 0.087603 2.334241 -2.019681 32 1 0 0.873095 2.916357 -2.512369 33 1 0 0.136311 1.310635 -2.401528 34 1 0 -0.877090 2.773018 -2.294931 35 6 0 -1.676410 3.115054 1.891251 36 1 0 -2.585665 3.669158 2.147776 37 1 0 -1.459749 2.405876 2.694527 38 1 0 -0.855219 3.835092 1.826760 39 6 0 5.012398 -2.000389 -1.041813 40 1 0 4.771421 -2.200674 -2.095903 41 1 0 6.088220 -1.776573 -1.010610 42 1 0 4.884608 -2.958852 -0.518341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.438135 0.000000 3 Cl 2.366117 2.620613 0.000000 4 Cl 2.310542 5.694434 4.215717 0.000000 5 C 4.590740 2.132759 3.751189 5.498926 0.000000 6 H 5.576724 2.716498 4.723298 6.222566 1.100056 7 H 4.897205 2.774714 4.134002 6.044670 1.101543 8 H 4.006371 2.782902 3.744140 4.600796 1.101086 9 O 2.047250 6.041548 3.513716 3.424807 6.511158 10 C 3.084582 7.145203 4.659999 3.535154 7.644841 11 H 3.863548 7.549731 4.999295 4.472093 8.299789 12 H 2.949258 6.860588 4.555583 2.807842 7.344110 13 C 3.966474 8.312995 5.888837 4.057017 8.522841 14 H 4.458359 8.738397 6.251467 4.936990 8.949821 15 H 4.864969 9.151373 6.741934 4.592231 9.413034 16 H 3.727884 8.161606 5.912760 3.499809 8.107238 17 C 3.076891 6.412440 3.847684 4.833409 7.046343 18 H 3.917342 7.487611 4.933674 5.407486 8.020233 19 H 2.988367 6.002590 3.614610 5.019264 6.468370 20 C 3.852032 6.313369 3.787851 5.639786 7.381925 21 H 4.368813 6.970584 4.441380 5.810626 8.124888 22 H 4.749345 6.866657 4.482862 6.657283 7.966459 23 H 3.532738 5.334025 2.895119 5.427115 6.576536 24 O 2.034548 5.011821 3.455964 3.614387 4.512909 25 C 3.042933 6.431356 4.852822 3.990067 5.719363 26 H 2.983161 6.925801 5.007488 3.822001 6.471272 27 H 3.914372 6.916260 5.424580 5.076935 6.156317 28 C 3.096162 4.507520 3.623265 4.737862 3.738782 29 H 3.004077 3.471244 3.020192 4.590681 2.684443 30 H 3.874084 5.191712 4.617843 5.123821 3.994604 31 C 3.961335 5.001436 4.003120 5.942054 4.617805 32 H 4.867725 5.037894 4.574963 6.791814 4.514463 33 H 3.715631 4.636963 3.349833 5.912988 4.739879 34 H 4.440550 6.071584 4.845374 6.338208 5.640728 35 C 3.742745 6.888665 5.679864 3.862692 5.805636 36 H 4.655983 7.980931 6.690658 4.587836 6.872112 37 H 3.384163 6.676636 5.464908 2.939045 5.676675 38 H 4.242174 6.670828 5.864547 4.451393 5.307180 39 C 6.064005 2.114334 3.864414 7.320166 4.074521 40 H 6.333598 2.732271 3.999675 7.847396 4.709032 41 H 6.992236 2.738789 4.869227 8.136117 4.341212 42 H 6.150981 2.731181 4.026305 7.208236 4.732642 6 7 8 9 10 6 H 0.000000 7 H 1.746681 0.000000 8 H 1.749190 1.761501 0.000000 9 O 7.536742 6.715093 6.019915 0.000000 10 C 8.611890 7.957984 7.057467 1.461312 0.000000 11 H 9.273986 8.627119 7.809197 2.078343 1.093766 12 H 8.234822 7.791431 6.694702 2.041519 1.091058 13 C 9.489077 8.738383 7.831559 2.464836 1.519079 14 H 9.963705 9.046108 8.322081 2.750806 2.183131 15 H 10.344233 9.695623 8.689909 3.401407 2.146019 16 H 9.035489 8.304989 7.324157 2.751815 2.158866 17 C 8.122456 7.090242 6.734368 1.455531 2.463227 18 H 9.100503 8.014125 7.654164 2.074220 2.584281 19 H 7.564805 6.368836 6.217930 2.034321 3.322073 20 C 8.424948 7.508804 7.238759 2.478268 3.196478 21 H 9.135169 8.354319 7.926710 2.793380 2.991401 22 H 9.020175 7.979008 7.920869 3.407153 4.142736 23 H 7.586465 6.768610 6.525927 2.743065 3.635150 24 O 5.535861 4.367912 3.953242 3.127436 4.341933 25 C 6.670167 5.503937 5.040815 3.598194 4.531187 26 H 7.451539 6.358938 5.780731 2.937770 3.673315 27 H 7.110397 5.753046 5.602888 4.273302 5.283521 28 C 4.745523 3.292463 3.423418 4.369843 5.691798 29 H 3.727684 2.358262 2.460166 4.613668 5.922064 30 H 4.860353 3.428037 3.577562 5.189920 6.416233 31 C 5.630561 3.996109 4.597789 4.714435 6.135694 32 H 5.423453 3.695199 4.691120 5.763163 7.196352 33 H 5.796573 4.271079 4.819465 4.257039 5.714626 34 H 6.641331 5.000133 5.525048 4.834199 6.183921 35 C 6.595252 5.663762 4.942538 4.651270 5.340366 36 H 7.633631 6.688570 6.003588 5.252300 5.770642 37 H 6.418394 5.743454 4.707881 4.439684 4.949043 38 H 6.006649 5.057128 4.475714 5.440230 6.260068 39 C 4.317117 4.636242 4.825773 7.325366 8.324356 40 H 5.074544 5.077981 5.499325 7.368894 8.424956 41 H 4.319959 4.879750 5.198782 8.358761 9.365541 42 H 4.965842 5.436643 5.319724 7.303271 8.144805 11 12 13 14 15 11 H 0.000000 12 H 1.777353 0.000000 13 C 2.181839 2.159476 0.000000 14 H 2.570200 3.082928 1.094692 0.000000 15 H 2.494813 2.516440 1.094825 1.767972 0.000000 16 H 3.081902 2.464682 1.093354 1.783650 1.768482 17 C 2.550292 3.308533 3.231924 3.022840 4.151702 18 H 2.575539 3.619145 2.882324 2.340211 3.736055 19 H 3.593944 4.068040 3.934113 3.659998 4.951551 20 C 2.808333 3.877027 4.291994 4.167722 5.015376 21 H 2.267077 3.626193 4.138292 4.102319 4.649858 22 H 3.695850 4.915209 5.055937 4.727773 5.776062 23 H 3.378702 4.062190 4.911381 4.957382 5.659400 24 O 5.184042 4.530410 4.694975 4.840777 5.737366 25 C 5.466201 4.821846 4.393112 4.420958 5.402063 26 H 4.604223 4.086563 3.357577 3.340634 4.368962 27 H 6.128343 5.717837 5.065925 4.875338 6.092899 28 C 6.447450 5.868519 6.128033 6.200474 7.182722 29 H 6.640970 5.941355 6.566494 6.772545 7.580379 30 H 7.256389 6.555909 6.666749 6.738365 7.699713 31 C 6.714557 6.527447 6.589387 6.437181 7.679991 32 H 7.755958 7.548319 7.680644 7.528778 8.770162 33 H 6.149515 6.143517 6.359017 6.204249 7.431736 34 H 6.763331 6.711027 6.413764 6.105875 7.506152 35 C 6.381003 5.385614 5.067382 5.292536 5.928960 36 H 6.809218 5.888107 5.208873 5.339865 5.984727 37 H 6.027566 4.791359 4.762301 5.207496 5.527190 38 H 7.282984 6.258459 6.109409 6.327179 6.989778 39 C 8.489730 8.039137 9.661572 10.074859 10.420702 40 H 8.494502 8.268487 9.774964 10.085226 10.560300 41 H 9.563079 9.046078 10.680625 11.107855 11.443842 42 H 8.236320 7.773720 9.547765 10.034663 10.216690 16 17 18 19 20 16 H 0.000000 17 C 3.725891 0.000000 18 H 3.509095 1.095301 0.000000 19 H 4.193197 1.093323 1.768087 0.000000 20 C 4.955594 1.520515 2.181090 2.167811 0.000000 21 H 4.962736 2.179714 2.543649 3.087081 1.093850 22 H 5.746626 2.144432 2.505941 2.496132 1.095236 23 H 5.444406 2.163665 3.085320 2.507884 1.092534 24 O 4.228994 3.612945 4.225697 2.959375 4.739703 25 C 3.729383 4.091905 4.357372 3.525262 5.470258 26 H 2.737459 3.475745 3.562157 3.142319 4.946036 27 H 4.490259 4.433412 4.589999 3.691797 5.806272 28 C 5.687090 4.590688 5.275763 3.725971 5.503990 29 H 6.157637 4.952894 5.787485 4.188136 5.647051 30 H 6.080118 5.493062 6.071487 4.635183 6.516921 31 C 6.336085 4.448864 5.068745 3.404176 5.215907 32 H 7.406875 5.468158 6.105609 4.417767 6.103327 33 H 6.276080 3.810952 4.540502 2.792758 4.337271 34 H 6.158912 4.430411 4.825897 3.360006 5.369263 35 C 4.162732 5.420621 5.682316 4.965378 6.775867 36 H 4.241294 5.965538 6.040362 5.559657 7.405591 37 H 3.808723 5.459122 5.788203 5.179058 6.737475 38 H 5.229587 6.141691 6.501008 5.557725 7.420552 39 C 9.690370 7.514445 8.606036 7.236539 6.996079 40 H 9.891372 7.344431 8.413606 7.038706 6.691237 41 H 10.659711 8.568630 9.660226 8.243668 8.082205 42 H 9.635758 7.580231 8.664886 7.459271 6.955592 21 22 23 24 25 21 H 0.000000 22 H 1.765786 0.000000 23 H 1.779100 1.776238 0.000000 24 O 5.521473 5.327416 4.591144 0.000000 25 C 6.164642 6.008428 5.572469 1.456938 0.000000 26 H 5.516033 5.521240 5.221552 2.038326 1.093671 27 H 6.594636 6.162384 5.969402 2.072096 1.095264 28 C 6.418448 5.927131 5.187725 1.463875 2.460886 29 H 6.525648 6.144946 5.131336 2.056513 3.297309 30 H 7.409692 6.935160 6.253252 2.077500 2.514487 31 C 6.250743 5.359675 4.968381 2.458488 3.263429 32 H 7.161467 6.166579 5.763814 3.398462 4.177770 33 H 5.400434 4.428941 4.019236 2.737682 3.758402 34 H 6.390303 5.411945 5.340552 2.742440 3.068318 35 C 7.379715 7.412819 6.807242 2.474525 1.520032 36 H 7.960268 7.998448 7.565987 3.406138 2.145549 37 H 7.225229 7.503620 6.712898 2.740237 2.163047 38 H 8.106963 8.017506 7.335921 2.779865 2.177261 39 C 7.524677 7.424596 5.913791 6.886609 8.337212 40 H 7.260078 6.971433 5.617843 7.062828 8.518024 41 H 8.623218 8.487542 7.002711 7.700769 9.138216 42 H 7.333150 7.463039 5.868281 7.265596 8.698783 26 27 28 29 30 26 H 0.000000 27 H 1.767621 0.000000 28 C 3.314874 2.555653 0.000000 29 H 4.079698 3.587638 1.090713 0.000000 30 H 3.558492 2.462960 1.093533 1.766023 0.000000 31 C 3.925429 2.929572 1.518432 2.168709 2.180503 32 H 4.940937 3.760641 2.146470 2.515339 2.502764 33 H 4.189355 3.586289 2.159663 2.491623 3.082442 34 H 3.641546 2.417407 2.179582 3.087941 2.557258 35 C 2.170399 2.183282 3.216571 3.839770 2.839905 36 H 2.503630 2.509220 4.152765 4.873522 3.693180 37 H 2.509132 3.086862 3.670014 4.044912 3.460891 38 H 3.087649 2.546067 3.010342 3.551960 2.315547 39 C 8.716736 8.791699 6.426835 5.456129 7.191978 40 H 8.860186 8.875555 6.564779 5.691158 7.401205 41 H 9.594956 9.567404 7.116309 6.104350 7.782784 42 H 8.970836 9.250461 7.007767 6.052695 7.813783 31 32 33 34 35 31 C 0.000000 32 H 1.094805 0.000000 33 H 1.093594 1.770163 0.000000 34 H 1.094953 1.769456 1.782388 0.000000 35 C 4.360825 5.092281 4.996982 4.275514 0.000000 36 H 5.127969 5.852067 5.802409 4.843546 1.095254 37 H 4.962176 5.728396 5.451306 5.036762 1.093219 38 H 4.235160 4.760167 5.023389 4.256385 1.094060 39 C 6.633163 6.593235 6.048796 7.683866 8.916881 40 H 6.519924 6.446269 5.822967 7.528805 9.258989 41 H 7.343325 7.174705 6.847681 8.418064 9.624879 42 H 7.299459 7.388264 6.657419 8.319120 9.259882 36 37 38 39 40 36 H 0.000000 37 H 1.778343 0.000000 38 H 1.767775 1.777958 0.000000 39 C 10.002390 8.675488 8.758452 0.000000 40 H 10.324265 9.110214 9.136566 1.099677 0.000000 41 H 10.717634 9.391100 9.367647 1.099300 1.758318 42 H 10.336521 8.908068 9.197977 1.099547 1.753952 41 42 41 H 0.000000 42 H 1.757497 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 0.458239 -0.068679 -0.568299 2 12 0 -3.971344 -0.322477 -0.461441 3 17 0 -1.543970 -1.168617 0.047984 4 17 0 1.209723 0.486448 -2.681523 5 6 0 -3.739319 1.787493 -0.668452 6 1 0 -4.589033 2.210401 -1.224560 7 1 0 -3.720459 2.338016 0.285468 8 1 0 -2.843055 2.104457 -1.224001 9 8 0 1.966588 -1.231226 0.183098 10 6 0 3.019700 -1.784517 -0.665583 11 1 0 3.146504 -2.838676 -0.402917 12 1 0 2.633555 -1.718408 -1.683880 13 6 0 4.313694 -0.999890 -0.533141 14 1 0 4.688901 -0.989257 0.495187 15 1 0 5.081906 -1.460063 -1.163009 16 1 0 4.172193 0.028920 -0.875118 17 6 0 1.953518 -1.720102 1.554011 18 1 0 2.986488 -1.733588 1.917983 19 1 0 1.409862 -0.959477 2.120795 20 6 0 1.286064 -3.079811 1.686904 21 1 0 1.822991 -3.854581 1.131973 22 1 0 1.280290 -3.373604 2.741985 23 1 0 0.253803 -3.040247 1.331233 24 8 0 0.544146 1.501165 0.723055 25 6 0 1.756446 2.302257 0.829113 26 1 0 2.580366 1.592916 0.710343 27 1 0 1.804396 2.701033 1.848074 28 6 0 -0.629218 2.071470 1.387057 29 1 0 -1.495033 1.754990 0.804083 30 1 0 -0.556288 3.160294 1.316640 31 6 0 -0.726326 1.595560 2.825708 32 1 0 -1.602854 2.048843 3.299871 33 1 0 -0.846816 0.509239 2.862262 34 1 0 0.154744 1.877495 3.411497 35 6 0 1.819783 3.400203 -0.220172 36 1 0 2.758394 3.952988 -0.106070 37 1 0 1.783686 2.974747 -1.226558 38 1 0 0.997975 4.114029 -0.110391 39 6 0 -5.298390 -1.967318 -0.399347 40 1 0 -5.284558 -2.484637 0.570952 41 1 0 -6.344913 -1.683713 -0.580503 42 1 0 -5.055172 -2.732954 -1.150114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3628174 0.2117220 0.1881838 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 968.4768760974 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= 8704 LenP2D= 23364. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000541 -0.000300 0.000773 Ang= 0.11 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977403101 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= 8704 LenP2D= 23364. 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 -0.000152718 0.000087569 0.000038955 2 12 0.000194243 0.000046662 0.000088311 3 17 0.000024174 -0.000052146 -0.000126618 4 17 0.000013581 -0.000002137 -0.000020014 5 6 -0.000154054 -0.000084621 -0.000061569 6 1 0.000026125 0.000001641 -0.000014469 7 1 0.000087487 0.000111497 -0.000004820 8 1 0.000069517 0.000052887 -0.000020526 9 8 0.000074616 -0.000030127 -0.000116264 10 6 -0.000046461 0.000056486 0.000087207 11 1 -0.000011822 0.000018412 -0.000029466 12 1 -0.000000235 -0.000040215 -0.000003365 13 6 0.000010854 0.000020337 -0.000018286 14 1 0.000005737 -0.000017308 -0.000011311 15 1 0.000009915 0.000004597 0.000023332 16 1 0.000010001 -0.000013416 0.000014402 17 6 -0.000009871 0.000004206 0.000076899 18 1 -0.000007733 -0.000001520 -0.000003635 19 1 -0.000008583 -0.000007852 -0.000010990 20 6 0.000012298 -0.000003710 -0.000042628 21 1 0.000007744 -0.000002819 0.000033231 22 1 -0.000004317 -0.000016721 0.000012865 23 1 -0.000000406 -0.000005372 0.000009026 24 8 -0.000006789 0.000037403 0.000302658 25 6 -0.000013922 -0.000091644 -0.000198275 26 1 0.000020711 0.000031908 -0.000000552 27 1 0.000001796 0.000002835 0.000005371 28 6 -0.000001076 0.000017914 -0.000078727 29 1 -0.000093151 -0.000111995 0.000055356 30 1 -0.000010273 0.000000085 0.000005372 31 6 -0.000035386 -0.000002453 0.000022959 32 1 0.000010136 -0.000002450 -0.000005244 33 1 0.000019380 -0.000015069 -0.000000823 34 1 0.000021733 0.000000393 -0.000028782 35 6 0.000034745 0.000047766 -0.000000054 36 1 -0.000004335 -0.000009813 0.000031528 37 1 -0.000012410 0.000001963 0.000001294 38 1 -0.000014743 -0.000005712 -0.000017501 39 6 -0.000011626 -0.000052968 0.000103234 40 1 0.000002288 -0.000055939 -0.000020158 41 1 -0.000026910 0.000097404 -0.000002298 42 1 -0.000030258 -0.000015961 -0.000075625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302658 RMS 0.000058359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186407 RMS 0.000049757 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 29 30 31 32 33 DE= -7.82D-06 DEPred=-1.12D-05 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.7089D+00 4.0167D-01 Trust test= 7.01D-01 RLast= 1.34D-01 DXMaxT set to 1.02D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00026 0.00153 0.00359 0.00461 0.00491 Eigenvalues --- 0.00502 0.00521 0.00557 0.00732 0.00828 Eigenvalues --- 0.00943 0.01022 0.01041 0.01182 0.01285 Eigenvalues --- 0.01523 0.02251 0.03196 0.03851 0.03968 Eigenvalues --- 0.04374 0.04500 0.04703 0.04976 0.05345 Eigenvalues --- 0.05363 0.05407 0.05432 0.05516 0.05535 Eigenvalues --- 0.05579 0.05631 0.05830 0.05852 0.05862 Eigenvalues --- 0.05895 0.06255 0.07506 0.07884 0.08041 Eigenvalues --- 0.08677 0.09121 0.09432 0.09495 0.09742 Eigenvalues --- 0.10346 0.10704 0.11165 0.11256 0.11514 Eigenvalues --- 0.12828 0.12898 0.13018 0.13135 0.13448 Eigenvalues --- 0.13551 0.13825 0.14336 0.14600 0.15355 Eigenvalues --- 0.15789 0.15970 0.15977 0.15999 0.16001 Eigenvalues --- 0.16008 0.16010 0.16024 0.16047 0.16061 Eigenvalues --- 0.16088 0.16171 0.16337 0.16741 0.17547 Eigenvalues --- 0.20777 0.21440 0.22209 0.22406 0.23102 Eigenvalues --- 0.23999 0.24707 0.25356 0.26723 0.29100 Eigenvalues --- 0.30385 0.30488 0.30769 0.31022 0.31515 Eigenvalues --- 0.32162 0.33667 0.33699 0.33739 0.33782 Eigenvalues --- 0.34180 0.34197 0.34235 0.34250 0.34259 Eigenvalues --- 0.34270 0.34271 0.34296 0.34315 0.34326 Eigenvalues --- 0.34363 0.34385 0.34392 0.34418 0.34443 Eigenvalues --- 0.34452 0.34493 0.34575 0.34658 0.35231 Eigenvalues --- 0.36572 0.36896 0.38120 0.39585 2.01187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-9.16210209D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86232 0.04861 0.50430 -0.87891 0.46368 Iteration 1 RMS(Cart)= 0.00566805 RMS(Int)= 0.00003307 Iteration 2 RMS(Cart)= 0.00003682 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47131 0.00011 -0.00030 0.00032 0.00002 4.47133 R2 4.36629 -0.00002 -0.00032 0.00015 -0.00017 4.36612 R3 3.86874 -0.00001 0.00049 -0.00031 0.00018 3.86892 R4 3.84474 -0.00007 0.00003 -0.00040 -0.00037 3.84436 R5 4.03033 -0.00004 0.00011 -0.00024 -0.00013 4.03020 R6 3.99551 -0.00001 0.00003 -0.00018 -0.00015 3.99536 R7 2.07880 0.00002 0.00011 -0.00002 0.00009 2.07890 R8 2.08161 0.00008 0.00007 0.00005 0.00011 2.08172 R9 2.08075 0.00002 -0.00001 -0.00001 -0.00002 2.08073 R10 4.45647 0.00007 -0.00021 0.00422 0.00401 4.46048 R11 4.64904 0.00003 -0.00146 0.00243 0.00097 4.65000 R12 2.76148 0.00003 0.00013 -0.00002 0.00012 2.76160 R13 2.75056 -0.00004 -0.00022 -0.00009 -0.00031 2.75025 R14 2.06692 0.00000 -0.00001 0.00003 0.00002 2.06694 R15 2.06180 0.00000 -0.00001 0.00000 0.00000 2.06180 R16 2.87064 -0.00003 -0.00004 -0.00006 -0.00009 2.87055 R17 2.06867 0.00000 0.00001 0.00001 0.00002 2.06869 R18 2.06892 0.00000 0.00000 0.00002 0.00001 2.06893 R19 2.06614 0.00000 0.00000 -0.00002 -0.00001 2.06613 R20 2.06982 0.00001 0.00005 0.00000 0.00005 2.06986 R21 2.06608 0.00000 0.00001 0.00002 0.00003 2.06611 R22 2.87336 0.00002 0.00008 0.00000 0.00007 2.87343 R23 2.06708 0.00001 0.00002 0.00003 0.00005 2.06712 R24 2.06970 -0.00001 -0.00001 -0.00002 -0.00003 2.06967 R25 2.06459 0.00000 0.00001 -0.00001 0.00000 2.06460 R26 2.75321 -0.00007 -0.00041 -0.00004 -0.00045 2.75276 R27 2.76632 0.00005 0.00007 0.00003 0.00010 2.76642 R28 2.06674 -0.00004 0.00006 -0.00013 -0.00007 2.06667 R29 2.06975 -0.00001 -0.00002 0.00001 0.00000 2.06974 R30 2.87244 0.00004 0.00008 0.00009 0.00017 2.87261 R31 2.06115 0.00008 0.00001 0.00002 0.00003 2.06118 R32 2.06648 0.00000 0.00005 -0.00003 0.00002 2.06650 R33 2.86942 -0.00001 -0.00003 -0.00002 -0.00005 2.86938 R34 2.06888 0.00001 0.00002 0.00001 0.00003 2.06891 R35 2.06659 0.00001 -0.00001 0.00003 0.00002 2.06662 R36 2.06916 -0.00001 0.00001 -0.00003 -0.00002 2.06914 R37 2.06973 0.00000 -0.00003 0.00002 -0.00001 2.06972 R38 2.06588 0.00000 0.00004 -0.00001 0.00002 2.06591 R39 2.06747 -0.00002 0.00004 -0.00007 -0.00003 2.06745 R40 2.07809 0.00003 0.00004 0.00005 0.00009 2.07818 R41 2.07738 -0.00001 0.00009 -0.00007 0.00002 2.07739 R42 2.07784 -0.00002 -0.00010 -0.00001 -0.00011 2.07773 A1 2.24609 0.00005 0.00034 -0.00054 -0.00020 2.24589 A2 1.83784 -0.00006 0.00010 0.00017 0.00027 1.83811 A3 1.80195 -0.00001 -0.00106 0.00087 -0.00019 1.80176 A4 1.80543 -0.00001 0.00017 0.00001 0.00019 1.80562 A5 1.96210 0.00005 0.00101 -0.00090 0.00011 1.96221 A6 1.74578 -0.00005 -0.00091 0.00077 -0.00014 1.74563 A7 2.56950 0.00011 -0.00069 0.00093 0.00024 2.56974 A8 1.92343 -0.00010 -0.00091 0.00021 -0.00071 1.92272 A9 1.99571 0.00012 0.00066 -0.00012 0.00054 1.99625 A10 2.00680 0.00003 0.00044 0.00005 0.00050 2.00730 A11 1.83265 -0.00003 -0.00047 0.00002 -0.00045 1.83220 A12 1.83694 0.00002 -0.00023 0.00000 -0.00024 1.83670 A13 1.85368 -0.00004 0.00036 -0.00016 0.00023 1.85391 A14 1.65393 0.00001 -0.00162 0.00019 -0.00143 1.65250 A15 1.55999 0.00004 -0.00096 0.00105 0.00012 1.56011 A16 2.13271 -0.00004 -0.00052 0.00028 -0.00024 2.13247 A17 2.12916 0.00010 0.00041 0.00021 0.00062 2.12978 A18 2.01120 -0.00006 0.00007 -0.00023 -0.00016 2.01104 A19 1.88493 -0.00002 -0.00006 -0.00028 -0.00033 1.88460 A20 1.83800 0.00002 0.00009 0.00021 0.00030 1.83830 A21 1.94731 -0.00001 -0.00011 0.00003 -0.00008 1.94722 A22 1.90029 0.00000 0.00004 -0.00001 0.00003 1.90032 A23 1.95856 0.00001 -0.00001 -0.00004 -0.00004 1.95851 A24 1.93002 0.00000 0.00005 0.00010 0.00015 1.93017 A25 1.95939 -0.00002 -0.00004 -0.00010 -0.00013 1.95925 A26 1.90757 0.00000 -0.00002 0.00006 0.00003 1.90761 A27 1.92678 -0.00001 0.00001 -0.00012 -0.00011 1.92667 A28 1.87970 0.00001 0.00003 0.00009 0.00012 1.87982 A29 1.90608 0.00002 0.00003 0.00018 0.00022 1.90629 A30 1.88217 0.00000 -0.00001 -0.00011 -0.00012 1.88205 A31 1.88457 0.00001 0.00017 -0.00022 -0.00006 1.88451 A32 1.83285 0.00003 0.00000 0.00039 0.00039 1.83324 A33 1.96775 -0.00004 0.00004 -0.00033 -0.00029 1.96746 A34 1.88100 -0.00001 -0.00002 -0.00002 -0.00004 1.88096 A35 1.95404 0.00001 -0.00008 -0.00001 -0.00008 1.95395 A36 1.93750 0.00000 -0.00010 0.00021 0.00012 1.93762 A37 1.95366 -0.00002 -0.00009 -0.00017 -0.00026 1.95340 A38 1.90328 0.00002 0.00009 0.00012 0.00021 1.90349 A39 1.93255 0.00000 0.00005 -0.00008 -0.00002 1.93252 A40 1.87686 0.00001 0.00003 0.00009 0.00012 1.87698 A41 1.90104 0.00000 -0.00013 -0.00004 -0.00017 1.90087 A42 1.89478 0.00000 0.00005 0.00009 0.00014 1.89492 A43 2.10087 0.00005 0.00000 0.00088 0.00090 2.10177 A44 2.15875 0.00010 0.00031 -0.00059 -0.00027 2.15848 A45 2.00394 -0.00014 0.00012 -0.00002 0.00011 2.00405 A46 1.83623 0.00002 0.00030 -0.00022 0.00008 1.83631 A47 1.88005 0.00002 0.00024 0.00013 0.00037 1.88042 A48 1.96231 -0.00004 -0.00040 0.00007 -0.00033 1.96198 A49 1.87989 0.00000 -0.00012 0.00008 -0.00004 1.87985 A50 1.94135 0.00001 0.00004 -0.00016 -0.00012 1.94122 A51 1.95778 0.00000 -0.00002 0.00008 0.00006 1.95784 A52 1.85541 0.00019 -0.00006 0.00021 0.00015 1.85557 A53 1.88099 -0.00003 -0.00019 0.00006 -0.00013 1.88086 A54 1.93790 -0.00008 0.00021 0.00002 0.00023 1.93813 A55 1.88329 -0.00009 0.00011 -0.00001 0.00010 1.88339 A56 1.94410 -0.00004 -0.00009 -0.00038 -0.00047 1.94364 A57 1.95773 0.00006 0.00001 0.00012 0.00012 1.95785 A58 0.74736 0.00000 0.00027 -0.00059 -0.00031 0.74705 A59 2.48964 -0.00006 0.00054 0.00094 0.00146 2.49110 A60 2.55776 -0.00004 -0.00079 -0.00084 -0.00164 2.55612 A61 1.90899 -0.00002 -0.00010 -0.00011 -0.00022 1.90877 A62 1.92842 -0.00002 0.00002 -0.00003 -0.00001 1.92842 A63 1.95489 0.00005 0.00015 0.00018 0.00032 1.95521 A64 1.88451 0.00000 -0.00003 -0.00011 -0.00014 1.88437 A65 1.88170 -0.00001 -0.00011 0.00000 -0.00012 1.88159 A66 1.90345 0.00000 0.00007 0.00007 0.00013 1.90358 A67 1.90536 0.00004 0.00030 0.00008 0.00037 1.90573 A68 1.93156 -0.00001 -0.00010 -0.00011 -0.00021 1.93135 A69 1.95057 -0.00002 -0.00017 0.00006 -0.00011 1.95046 A70 1.89718 -0.00003 0.00007 -0.00021 -0.00013 1.89705 A71 1.87965 0.00000 0.00014 0.00000 0.00014 1.87980 A72 1.89810 0.00001 -0.00023 0.00017 -0.00006 1.89804 A73 1.96491 0.00005 0.00020 -0.00009 0.00011 1.96502 A74 1.97357 -0.00013 -0.00106 -0.00001 -0.00107 1.97250 A75 1.96364 0.00008 0.00085 0.00001 0.00087 1.96451 A76 1.85328 0.00001 -0.00034 0.00002 -0.00031 1.85297 A77 1.84639 -0.00008 0.00020 -0.00040 -0.00019 1.84620 A78 1.85220 0.00008 0.00014 0.00047 0.00061 1.85280 D1 2.14665 0.00003 0.00104 0.00114 0.00219 2.14883 D2 -0.83534 0.00002 0.00136 -0.00089 0.00047 -0.83486 D3 -0.24504 0.00002 0.00044 0.00169 0.00213 -0.24290 D4 3.05616 0.00001 0.00076 -0.00034 0.00042 3.05659 D5 -2.27197 -0.00001 -0.00037 0.00238 0.00201 -2.26996 D6 1.02924 -0.00002 -0.00005 0.00035 0.00030 1.02953 D7 2.95297 -0.00017 -0.00366 0.00033 -0.00333 2.94963 D8 -0.41136 -0.00011 -0.00097 0.00184 0.00086 -0.41050 D9 -0.84563 -0.00006 -0.00329 -0.00041 -0.00371 -0.84933 D10 2.07323 -0.00001 -0.00060 0.00109 0.00049 2.07372 D11 1.05971 -0.00008 -0.00322 -0.00031 -0.00353 1.05618 D12 -2.30462 -0.00003 -0.00053 0.00119 0.00067 -2.30395 D13 -0.43268 -0.00001 -0.00516 0.00090 -0.00426 -0.43694 D14 1.62660 -0.00004 -0.00597 0.00099 -0.00498 1.62162 D15 -2.50486 0.00003 -0.00449 0.00071 -0.00377 -2.50863 D16 -2.04178 0.00001 0.02147 -0.00309 0.01838 -2.02340 D17 0.05878 -0.00004 0.02042 -0.00314 0.01727 0.07606 D18 2.15699 0.00003 0.02044 -0.00252 0.01793 2.17491 D19 1.35151 0.00011 -0.00024 0.00052 0.00027 1.35179 D20 -2.82136 0.00003 -0.00131 0.00072 -0.00060 -2.82195 D21 -0.88072 0.00002 -0.00162 0.00067 -0.00096 -0.88168 D22 -1.39741 -0.00015 0.00041 0.00008 0.00049 -1.39692 D23 2.76587 -0.00005 0.00146 -0.00021 0.00124 2.76711 D24 0.82824 -0.00001 0.00193 -0.00016 0.00175 0.82998 D25 0.50937 0.00000 0.00068 -0.00022 0.00047 0.50984 D26 2.73544 -0.00005 -0.00062 -0.00246 -0.00308 2.73236 D27 -0.50770 -0.00002 -0.00076 0.00022 -0.00057 -0.50827 D28 -2.58852 0.00008 -0.00236 -0.00119 -0.00357 -2.59209 D29 -2.33381 -0.00004 -0.00065 -0.00426 -0.00491 -2.33872 D30 -0.30556 -0.00004 -0.00059 -0.00430 -0.00489 -0.31044 D31 1.78904 -0.00003 -0.00053 -0.00404 -0.00457 1.78447 D32 0.65821 -0.00002 -0.00092 -0.00233 -0.00324 0.65497 D33 2.68647 -0.00002 -0.00086 -0.00236 -0.00322 2.68325 D34 -1.50212 -0.00001 -0.00080 -0.00210 -0.00290 -1.50502 D35 -2.52955 0.00000 -0.00074 0.00101 0.00027 -2.52928 D36 -0.52608 0.00001 -0.00070 0.00108 0.00038 -0.52570 D37 1.58567 0.00001 -0.00079 0.00141 0.00062 1.58629 D38 0.76128 -0.00001 -0.00039 -0.00093 -0.00132 0.75996 D39 2.76475 0.00000 -0.00034 -0.00086 -0.00121 2.76354 D40 -1.40669 -0.00001 -0.00044 -0.00053 -0.00097 -1.40766 D41 1.03207 -0.00001 0.00018 -0.00014 0.00004 1.03211 D42 3.11657 0.00000 0.00018 -0.00005 0.00013 3.11670 D43 -1.09916 -0.00002 0.00016 -0.00022 -0.00006 -1.09922 D44 -1.08605 0.00001 0.00034 0.00023 0.00057 -1.08548 D45 0.99845 0.00002 0.00033 0.00032 0.00065 0.99910 D46 3.06591 0.00000 0.00031 0.00015 0.00046 3.06637 D47 3.07160 0.00001 0.00026 0.00019 0.00045 3.07205 D48 -1.12709 0.00001 0.00025 0.00029 0.00054 -1.12655 D49 0.94037 0.00000 0.00023 0.00011 0.00035 0.94072 D50 1.09904 -0.00002 -0.00089 -0.00109 -0.00198 1.09707 D51 -3.10960 -0.00002 -0.00084 -0.00101 -0.00185 -3.11145 D52 -1.02585 -0.00001 -0.00069 -0.00087 -0.00156 -1.02740 D53 -1.03020 -0.00001 -0.00107 -0.00055 -0.00163 -1.03182 D54 1.04434 0.00000 -0.00103 -0.00047 -0.00150 1.04285 D55 3.12810 0.00001 -0.00088 -0.00033 -0.00121 3.12689 D56 -3.13318 -0.00001 -0.00092 -0.00067 -0.00159 -3.13478 D57 -1.05864 0.00000 -0.00088 -0.00059 -0.00147 -1.06011 D58 1.02511 0.00001 -0.00072 -0.00045 -0.00117 1.02394 D59 -0.63514 0.00005 0.00079 0.00076 0.00155 -0.63360 D60 -2.63695 0.00003 0.00067 0.00071 0.00138 -2.63557 D61 1.48042 0.00004 0.00080 0.00047 0.00126 1.48168 D62 2.71037 -0.00003 -0.00171 -0.00053 -0.00224 2.70813 D63 0.70856 -0.00005 -0.00182 -0.00058 -0.00240 0.70616 D64 -1.45726 -0.00004 -0.00170 -0.00083 -0.00252 -1.45978 D65 -0.34185 -0.00015 -0.00056 -0.00162 -0.00218 -0.34403 D66 -2.35730 -0.00012 -0.00057 -0.00174 -0.00231 -2.35962 D67 1.77534 -0.00013 -0.00058 -0.00194 -0.00252 1.77282 D68 2.58819 -0.00008 0.00198 -0.00008 0.00190 2.59009 D69 0.57274 -0.00005 0.00197 -0.00020 0.00177 0.57451 D70 -1.57780 -0.00005 0.00196 -0.00040 0.00155 -1.57624 D71 -3.12020 0.00001 0.00051 0.00085 0.00136 -3.11884 D72 -1.03278 0.00000 0.00073 0.00058 0.00130 -1.03147 D73 1.08553 0.00000 0.00025 0.00076 0.00101 1.08654 D74 -1.06594 0.00001 0.00066 0.00051 0.00117 -1.06477 D75 1.02148 0.00000 0.00087 0.00024 0.00111 1.02259 D76 3.13979 0.00000 0.00039 0.00042 0.00082 3.14060 D77 1.04089 0.00001 0.00052 0.00056 0.00108 1.04197 D78 3.12831 0.00000 0.00073 0.00029 0.00102 3.12933 D79 -1.03657 0.00000 0.00025 0.00047 0.00072 -1.03584 D80 -2.71342 0.00003 0.00469 0.00068 0.00536 -2.70806 D81 -1.35425 -0.00010 0.00510 -0.00021 0.00489 -1.34936 D82 -0.69952 0.00004 0.00450 0.00084 0.00534 -0.69418 D83 0.65964 -0.00009 0.00491 -0.00005 0.00487 0.66451 D84 1.45655 0.00003 0.00452 0.00074 0.00526 1.46181 D85 2.81571 -0.00010 0.00494 -0.00015 0.00479 2.82050 D86 3.12720 -0.00006 0.00050 -0.00015 0.00035 3.12755 D87 -1.08380 -0.00008 0.00041 -0.00037 0.00004 -1.08375 D88 1.04211 -0.00006 0.00062 -0.00018 0.00043 1.04254 D89 -1.09170 0.00010 0.00051 -0.00013 0.00038 -1.09131 D90 0.98049 0.00008 0.00042 -0.00035 0.00008 0.98057 D91 3.10640 0.00009 0.00063 -0.00016 0.00047 3.10686 D92 1.02142 -0.00001 0.00059 -0.00032 0.00027 1.02169 D93 3.09361 -0.00003 0.00050 -0.00054 -0.00004 3.09357 D94 -1.06367 -0.00001 0.00071 -0.00035 0.00035 -1.06332 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.030492 0.001800 NO RMS Displacement 0.005666 0.001200 NO Predicted change in Energy=-1.045236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.469688 -0.287738 0.895619 2 12 0 3.822569 -0.461126 -0.212023 3 17 0 1.297450 -1.132949 -0.431556 4 17 0 -0.737820 -0.404782 3.187473 5 6 0 3.755547 1.485244 0.657188 6 1 0 4.722466 1.725819 1.123472 7 1 0 3.576635 2.299062 -0.063375 8 1 0 3.009158 1.612609 1.456593 9 8 0 -2.164245 -1.179853 0.171586 10 6 0 -3.051748 -1.970384 1.021886 11 1 0 -3.293991 -2.894826 0.489841 12 1 0 -2.461021 -2.216098 1.905667 13 6 0 -4.294938 -1.188831 1.410610 14 1 0 -4.872403 -0.867445 0.537903 15 1 0 -4.943571 -1.822501 2.024122 16 1 0 -4.023477 -0.312424 2.005276 17 6 0 -2.461425 -1.231117 -1.252194 18 1 0 -3.546204 -1.141513 -1.374511 19 1 0 -2.002981 -0.330866 -1.670248 20 6 0 -1.915311 -2.482399 -1.921620 21 1 0 -2.369503 -3.392369 -1.518850 22 1 0 -2.144866 -2.444678 -2.991849 23 1 0 -0.831291 -2.544068 -1.800232 24 8 0 -0.729093 1.598540 0.179209 25 6 0 -1.891212 2.383740 0.572795 26 1 0 -2.711873 1.664625 0.646438 27 1 0 -2.123125 3.070993 -0.247875 28 6 0 0.313562 2.351850 -0.519701 29 1 0 1.261317 1.881662 -0.254428 30 1 0 0.317948 3.368322 -0.116456 31 6 0 0.087301 2.331816 -2.021023 32 1 0 0.872584 2.913756 -2.514286 33 1 0 0.136525 1.307877 -2.401947 34 1 0 -0.877487 2.770044 -2.296766 35 6 0 -1.678920 3.113211 1.889446 36 1 0 -2.589202 3.665719 2.145758 37 1 0 -1.461630 2.404057 2.692590 38 1 0 -0.858767 3.834476 1.825725 39 6 0 5.014661 -1.997952 -1.040971 40 1 0 4.785722 -2.185326 -2.100157 41 1 0 6.091027 -1.779418 -0.994475 42 1 0 4.875740 -2.961557 -0.530047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.436260 0.000000 3 Cl 2.366126 2.622168 0.000000 4 Cl 2.310452 5.688312 4.215438 0.000000 5 C 4.588347 2.132693 3.752671 5.492256 0.000000 6 H 5.573580 2.715896 4.724553 6.214039 1.100104 7 H 4.897339 2.775107 4.136295 6.040968 1.101599 8 H 4.003546 2.783217 3.746083 4.594088 1.101076 9 O 2.047343 6.041992 3.514159 3.425054 6.510183 10 C 3.084522 7.145392 4.661472 3.534847 7.642882 11 H 3.865003 7.553869 5.003450 4.473427 8.301145 12 H 2.950285 6.859158 4.556527 2.809504 7.341958 13 C 3.963550 8.310020 5.888252 4.052785 8.516375 14 H 4.455100 8.736705 6.251194 4.932449 8.943763 15 H 4.862576 9.148710 6.742120 4.588208 9.406611 16 H 3.723085 8.154690 5.909625 3.493088 8.097046 17 C 3.077349 6.415872 3.848665 4.833661 7.048056 18 H 3.917572 7.490870 4.934595 5.407540 8.021423 19 H 2.989401 6.006698 3.615320 5.020313 6.471156 20 C 3.852687 6.319140 3.789873 5.639664 7.385870 21 H 4.367801 6.974363 4.442266 5.808403 8.126653 22 H 4.750896 6.875477 4.486120 6.657700 7.973370 23 H 3.534033 5.340362 2.897597 5.427935 6.581288 24 O 2.034350 5.011279 3.455567 3.614281 4.511463 25 C 3.043311 6.430902 4.852154 3.992832 5.718419 26 H 2.983489 6.924934 5.006313 3.825727 6.469916 27 H 3.914397 6.915810 5.422840 5.079536 6.155690 28 C 3.095809 4.507841 3.622103 4.737885 3.739430 29 H 3.004211 3.471379 3.020027 4.590322 2.685028 30 H 3.874460 5.191934 4.617375 5.125125 3.995197 31 C 3.959684 5.002523 3.999433 5.941230 4.620122 32 H 4.866077 5.039113 4.571006 6.790887 4.517785 33 H 3.713141 4.638109 3.344820 5.910946 4.742055 34 H 4.439330 6.072655 4.841767 6.338446 5.642833 35 C 3.743847 6.889009 5.681171 3.866111 5.805357 36 H 4.656717 7.981278 6.691475 4.591488 6.872129 37 H 3.385087 6.675988 5.466555 2.942513 5.675035 38 H 4.243716 6.672296 5.866848 4.454244 5.308132 39 C 6.062450 2.114254 3.864877 7.314982 4.074527 40 H 6.339940 2.732320 4.007463 7.851043 4.705029 41 H 6.988601 2.737887 4.869618 8.124743 4.340561 42 H 6.144544 2.731750 4.019660 7.202020 4.736918 6 7 8 9 10 6 H 0.000000 7 H 1.746466 0.000000 8 H 1.749061 1.761690 0.000000 9 O 7.534972 6.716826 6.017738 0.000000 10 C 8.608754 7.958733 7.054175 1.461374 0.000000 11 H 9.274451 8.630644 7.809050 2.078159 1.093776 12 H 8.231223 7.792117 6.692049 2.041793 1.091056 13 C 9.481098 8.734970 7.823043 2.464775 1.519031 14 H 9.956376 9.042927 8.313462 2.750619 2.183002 15 H 10.336054 9.692204 8.681472 3.401403 2.146005 16 H 9.023499 8.298245 7.311959 2.751653 2.158736 17 C 8.123764 7.094619 6.734358 1.455367 2.463014 18 H 9.101232 8.018196 7.653307 2.074054 2.583454 19 H 7.567461 6.374220 6.218984 2.034487 3.321975 20 C 8.428628 7.515112 7.240981 2.477924 3.196542 21 H 9.136397 8.358669 7.926730 2.791941 2.990458 22 H 9.027135 7.988404 7.925539 3.406976 4.142156 23 H 7.591061 6.775130 6.529465 2.743340 3.636467 24 O 5.534197 4.369081 3.950497 3.127169 4.340743 25 C 6.669097 5.505382 5.038786 3.596486 4.528458 26 H 7.449880 6.360163 5.778343 2.935377 3.670119 27 H 7.110007 5.754752 5.601108 4.271689 5.281110 28 C 4.746616 3.295248 3.423222 4.369249 5.690652 29 H 3.728599 2.360385 2.460677 4.613983 5.921974 30 H 4.861586 3.430040 3.577656 5.189426 6.415019 31 C 5.633812 4.001113 4.598730 4.712622 6.133665 32 H 5.428266 3.700906 4.693167 5.761412 7.194423 33 H 5.799492 4.276180 4.820084 4.255046 5.712680 34 H 6.644389 5.004904 5.525701 4.832204 6.181628 35 C 6.594643 5.665440 4.941381 4.649406 5.336690 36 H 7.633399 6.690708 6.002653 5.249525 5.765648 37 H 6.416011 5.743734 4.705531 4.437740 4.945247 38 H 6.007475 5.059544 4.475913 5.439112 6.257134 39 C 4.317020 4.635509 4.826595 7.326409 8.326050 40 H 5.068810 5.071500 5.498269 7.380638 8.439152 41 H 4.318025 4.880893 5.197259 8.358749 9.364428 42 H 4.972837 5.438710 5.324834 7.295762 8.138549 11 12 13 14 15 11 H 0.000000 12 H 1.777378 0.000000 13 C 2.181773 2.159539 0.000000 14 H 2.569819 3.082921 1.094702 0.000000 15 H 2.494998 2.516347 1.094833 1.768063 0.000000 16 H 3.081800 2.464784 1.093347 1.783790 1.768406 17 C 2.548682 3.307911 3.233278 3.024817 4.152714 18 H 2.571678 3.618277 2.884396 2.343340 3.737256 19 H 3.592573 4.068301 3.934572 3.660249 4.951809 20 C 2.808203 3.875158 4.294148 4.171537 5.017441 21 H 2.266510 3.622059 4.140606 4.107308 4.652200 22 H 3.693953 4.913031 5.057827 4.731413 5.777527 23 H 3.381177 4.061684 4.913556 4.960698 5.661907 24 O 5.183197 4.531192 4.690527 4.834952 5.733154 25 C 5.462411 4.822836 4.386696 4.411227 5.395898 26 H 4.599129 4.087615 3.351458 3.330322 4.363317 27 H 6.124226 5.718850 5.060973 4.866957 6.087953 28 C 6.446800 5.869146 6.123790 6.194887 7.178697 29 H 6.642259 5.942513 6.562946 6.768153 7.577153 30 H 7.255393 6.557241 6.661704 6.731245 7.694823 31 C 6.712329 6.526589 6.585976 6.432887 7.676667 32 H 7.754015 7.547471 7.677195 7.524507 8.766809 33 H 6.147649 6.141758 6.356651 6.201943 7.429450 34 H 6.759839 6.710413 6.410640 6.101313 7.502972 35 C 6.376822 5.386416 5.057707 5.279263 5.919234 36 H 6.802907 5.888111 5.197753 5.324263 5.973140 37 H 6.023937 4.792062 4.751837 5.194109 5.516752 38 H 7.280001 6.259637 6.100263 6.314730 6.980428 39 C 8.495968 8.038414 9.660930 10.075958 10.420747 40 H 8.514296 8.280269 9.786566 10.098294 10.573573 41 H 9.566916 9.040965 10.677149 11.107505 11.440110 42 H 8.233415 7.766368 9.539918 10.027567 10.209803 16 17 18 19 20 16 H 0.000000 17 C 3.727614 0.000000 18 H 3.512568 1.095325 0.000000 19 H 4.194307 1.093340 1.768091 0.000000 20 C 4.957183 1.520552 2.181082 2.167941 0.000000 21 H 4.963985 2.179579 2.543976 3.087080 1.093874 22 H 5.748647 2.144607 2.505548 2.496991 1.095220 23 H 5.445381 2.163682 3.085312 2.507592 1.092537 24 O 4.223656 3.613426 4.225879 2.960724 4.740744 25 C 3.723957 4.089367 4.354126 3.523183 5.468272 26 H 2.734130 3.471722 3.557353 3.138717 4.942393 27 H 4.487264 4.430717 4.586903 3.689203 5.803858 28 C 5.681881 4.590725 5.275613 3.726540 5.504836 29 H 6.152180 4.954164 5.788475 4.189925 5.649383 30 H 6.074340 5.492691 6.070667 4.635189 6.517439 31 C 6.332581 4.447650 5.067974 3.403263 5.215074 32 H 7.403113 5.467034 6.104915 4.416882 6.102631 33 H 6.273324 3.810219 4.540665 2.792553 4.336697 34 H 6.156819 4.428237 4.824198 3.357812 5.367119 35 C 4.152751 5.418062 5.678278 4.963678 6.774286 36 H 4.231135 5.961662 6.034703 5.556820 7.402503 37 H 3.796673 5.456684 5.784275 5.177569 6.736039 38 H 5.219618 6.140222 6.498023 5.557078 7.420363 39 C 9.685482 7.518278 8.610061 7.240337 7.002481 40 H 9.897692 7.358715 8.428351 7.050556 6.709990 41 H 10.651467 8.573884 9.665794 8.250330 8.090440 42 H 9.625062 7.572972 8.657645 7.452342 6.948700 21 22 23 24 25 21 H 0.000000 22 H 1.765872 0.000000 23 H 1.779013 1.776318 0.000000 24 O 5.521188 5.329881 4.592367 0.000000 25 C 6.161752 6.007050 5.571174 1.456699 0.000000 26 H 5.511704 5.517699 5.218801 2.038158 1.093633 27 H 6.591747 6.160560 5.967206 2.072158 1.095261 28 C 6.418193 5.929762 5.188494 1.463927 2.460812 29 H 6.526640 6.149209 5.133771 2.056680 3.297699 30 H 7.409187 6.937169 6.253976 2.077461 2.514927 31 C 6.249348 5.360967 4.966568 2.458701 3.262683 32 H 7.160254 6.168135 5.762023 3.398540 4.177266 33 H 5.399292 4.431072 4.016990 2.737908 3.757431 34 H 6.388004 5.411350 5.337458 2.743154 3.067776 35 C 7.376717 7.411766 6.807129 2.474128 1.520120 36 H 7.955767 7.995586 7.564559 3.405959 2.145897 37 H 7.222120 7.502659 6.713175 2.739080 2.162981 38 H 8.105294 8.018157 7.337175 2.779792 2.177248 39 C 7.529850 7.433997 5.920294 6.885805 8.336340 40 H 7.279568 6.992526 5.636442 7.065857 8.520709 41 H 8.628855 8.500706 7.010879 7.700790 9.138072 42 H 7.325085 7.457649 5.861559 7.260281 8.693682 26 27 28 29 30 26 H 0.000000 27 H 1.767566 0.000000 28 C 3.314426 2.555093 0.000000 29 H 4.079817 3.587338 1.090727 0.000000 30 H 3.558709 2.462623 1.093545 1.766108 0.000000 31 C 3.923757 2.928552 1.518408 2.168366 2.180578 32 H 4.939518 3.759736 2.146303 2.514615 2.502767 33 H 4.187277 3.585334 2.159647 2.491229 3.082502 34 H 3.639969 2.416638 2.179781 3.087855 2.557490 35 C 2.170359 2.183401 3.217708 3.841602 2.841867 36 H 2.503475 2.510061 4.154151 4.875475 3.695617 37 H 2.509304 3.086861 3.670538 4.046264 3.462290 38 H 3.087551 2.545844 3.012234 3.554613 2.318194 39 C 8.715570 8.790403 6.425950 5.455058 7.191018 40 H 8.864527 8.876485 6.563842 5.689336 7.398586 41 H 9.594013 9.568499 7.118419 6.105512 7.784509 42 H 8.964237 9.244208 7.003275 6.049528 7.811011 31 32 33 34 35 31 C 0.000000 32 H 1.094821 0.000000 33 H 1.093607 1.770099 0.000000 34 H 1.094940 1.769383 1.782474 0.000000 35 C 4.361408 5.093408 4.997111 4.276030 0.000000 36 H 5.128843 5.853668 5.802640 4.844402 1.095251 37 H 4.962112 5.728867 5.450690 5.036750 1.093232 38 H 4.236803 4.762457 5.024691 4.257734 1.094045 39 C 6.632215 6.591839 6.047890 7.682982 8.917139 40 H 6.518128 6.440869 5.823107 7.527701 9.261912 41 H 7.348522 7.181077 6.853354 8.423405 9.624287 42 H 7.291910 7.381177 6.647724 8.310966 9.258527 36 37 38 39 40 36 H 0.000000 37 H 1.778268 0.000000 38 H 1.767854 1.777920 0.000000 39 C 10.002558 8.675224 8.759699 0.000000 40 H 10.327247 9.113850 9.138425 1.099726 0.000000 41 H 10.717134 9.388213 9.368510 1.099310 1.758157 42 H 10.334703 8.907158 9.198929 1.099489 1.753819 41 42 41 H 0.000000 42 H 1.757859 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 0.456662 -0.069726 -0.567576 2 12 0 -3.971236 -0.320937 -0.462629 3 17 0 -1.544331 -1.169550 0.052881 4 17 0 1.203740 0.484417 -2.682520 5 6 0 -3.737218 1.788719 -0.669908 6 1 0 -4.585666 2.211328 -1.228270 7 1 0 -3.720858 2.340215 0.283562 8 1 0 -2.839825 2.105339 -1.223808 9 8 0 1.966916 -1.231152 0.181984 10 6 0 3.020101 -1.782314 -0.668095 11 1 0 3.151656 -2.835250 -0.402831 12 1 0 2.631302 -1.720494 -1.685649 13 6 0 4.311253 -0.992295 -0.540615 14 1 0 4.688841 -0.977946 0.486806 15 1 0 5.079732 -1.450760 -1.171416 16 1 0 4.164738 0.035114 -0.884665 17 6 0 1.957041 -1.719844 1.552814 18 1 0 2.990781 -1.732223 1.914706 19 1 0 1.413673 -0.959987 2.120934 20 6 0 1.291566 -3.080472 1.686652 21 1 0 1.827626 -3.853893 1.128960 22 1 0 1.289583 -3.375479 2.741391 23 1 0 0.258156 -3.041786 1.334225 24 8 0 0.544260 1.500677 0.722672 25 6 0 1.757171 2.300209 0.830218 26 1 0 2.580421 1.590166 0.711337 27 1 0 1.805170 2.698324 1.849432 28 6 0 -0.628306 2.070127 1.388928 29 1 0 -1.494970 1.754455 0.806753 30 1 0 -0.555297 3.159044 1.319862 31 6 0 -0.724118 1.592182 2.826966 32 1 0 -1.600359 2.044805 3.302325 33 1 0 -0.844753 0.505816 2.862073 34 1 0 0.157231 1.873315 3.412698 35 6 0 1.822130 3.398709 -0.218516 36 1 0 2.761702 3.949928 -0.104778 37 1 0 1.784891 2.973684 -1.225056 38 1 0 1.001456 4.113721 -0.108121 39 6 0 -5.299575 -1.964538 -0.398124 40 1 0 -5.298082 -2.470781 0.578151 41 1 0 -6.343495 -1.681455 -0.594534 42 1 0 -5.048402 -2.739091 -1.136944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3629341 0.2117032 0.1882723 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 968.5499242392 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= 8704 LenP2D= 23367. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 -0.000355 -0.000034 Ang= -0.04 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977405688 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8704 LenP2D= 23367. 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 -0.000149894 0.000078593 0.000030417 2 12 0.000097432 0.000041017 0.000009624 3 17 0.000069082 -0.000045459 -0.000101561 4 17 -0.000004936 0.000006224 -0.000014157 5 6 -0.000095983 -0.000043568 -0.000037659 6 1 0.000017151 -0.000012494 -0.000007538 7 1 0.000052207 0.000057097 0.000006491 8 1 0.000057404 0.000061089 -0.000033625 9 8 0.000084726 0.000000584 -0.000014618 10 6 -0.000033662 0.000024608 0.000036650 11 1 -0.000013299 0.000013199 -0.000001473 12 1 0.000007572 -0.000025917 -0.000004469 13 6 0.000008880 0.000023577 -0.000002798 14 1 0.000006473 -0.000013168 -0.000007239 15 1 0.000006467 0.000002962 0.000013129 16 1 0.000007563 -0.000009608 0.000009163 17 6 -0.000040666 -0.000031261 0.000011567 18 1 -0.000007521 0.000000473 -0.000006709 19 1 0.000001399 -0.000018165 0.000003679 20 6 0.000013425 0.000004625 -0.000018894 21 1 0.000008098 0.000004228 0.000012684 22 1 0.000000667 -0.000014326 0.000007059 23 1 0.000004224 0.000000665 0.000007799 24 8 0.000090360 0.000024680 0.000166431 25 6 -0.000066705 -0.000039767 -0.000089397 26 1 -0.000002493 0.000021600 0.000000527 27 1 0.000016153 -0.000000886 0.000002401 28 6 -0.000002134 0.000023592 -0.000075837 29 1 -0.000117741 -0.000118930 0.000108336 30 1 -0.000010308 -0.000001599 0.000005366 31 6 -0.000020168 0.000004922 -0.000011650 32 1 0.000004286 -0.000002342 -0.000006094 33 1 0.000012122 -0.000005720 0.000007609 34 1 0.000007665 -0.000000623 -0.000017401 35 6 0.000037669 0.000017665 -0.000017337 36 1 -0.000005102 -0.000004441 0.000007911 37 1 -0.000004521 0.000002504 0.000003167 38 1 -0.000005540 0.000000659 -0.000013140 39 6 0.000000597 -0.000033840 0.000070881 40 1 -0.000017194 -0.000025671 -0.000003689 41 1 -0.000014514 0.000046716 0.000009638 42 1 0.000000757 -0.000013493 -0.000045243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166431 RMS 0.000041371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125557 RMS 0.000025520 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 28 29 30 31 32 33 34 DE= -2.59D-06 DEPred=-1.05D-06 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 1.7089D+00 1.1504D-01 Trust test= 2.48D+00 RLast= 3.83D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00028 0.00161 0.00309 0.00424 0.00478 Eigenvalues --- 0.00503 0.00520 0.00555 0.00616 0.00825 Eigenvalues --- 0.00915 0.01013 0.01044 0.01102 0.01284 Eigenvalues --- 0.01528 0.02224 0.03080 0.03841 0.04003 Eigenvalues --- 0.04381 0.04485 0.04706 0.05074 0.05358 Eigenvalues --- 0.05373 0.05399 0.05467 0.05498 0.05521 Eigenvalues --- 0.05555 0.05638 0.05824 0.05835 0.05857 Eigenvalues --- 0.05868 0.06172 0.07301 0.07925 0.08043 Eigenvalues --- 0.08672 0.09063 0.09299 0.09494 0.09738 Eigenvalues --- 0.10170 0.10795 0.11077 0.11166 0.11514 Eigenvalues --- 0.12832 0.12892 0.12993 0.13057 0.13431 Eigenvalues --- 0.13527 0.13848 0.14234 0.14636 0.15423 Eigenvalues --- 0.15640 0.15861 0.15975 0.15998 0.16000 Eigenvalues --- 0.16004 0.16011 0.16018 0.16049 0.16053 Eigenvalues --- 0.16122 0.16204 0.16236 0.16345 0.17320 Eigenvalues --- 0.20511 0.21377 0.22158 0.22405 0.22889 Eigenvalues --- 0.23902 0.24692 0.24997 0.26213 0.29140 Eigenvalues --- 0.30400 0.30480 0.30745 0.31030 0.31283 Eigenvalues --- 0.32148 0.33646 0.33668 0.33736 0.33755 Eigenvalues --- 0.34181 0.34196 0.34225 0.34252 0.34256 Eigenvalues --- 0.34266 0.34271 0.34295 0.34299 0.34326 Eigenvalues --- 0.34361 0.34385 0.34387 0.34417 0.34444 Eigenvalues --- 0.34452 0.34503 0.34569 0.34644 0.35424 Eigenvalues --- 0.36560 0.36899 0.37999 0.39641 2.03845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.79709515D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.04761 -0.70393 -0.59289 0.31180 -0.06260 Iteration 1 RMS(Cart)= 0.00890375 RMS(Int)= 0.00010551 Iteration 2 RMS(Cart)= 0.00011120 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47133 0.00013 -0.00075 0.00136 0.00061 4.47194 R2 4.36612 -0.00001 -0.00011 -0.00007 -0.00018 4.36594 R3 3.86892 -0.00002 0.00011 -0.00022 -0.00011 3.86881 R4 3.84436 -0.00006 -0.00004 -0.00046 -0.00051 3.84386 R5 4.03020 -0.00002 -0.00012 -0.00009 -0.00021 4.02999 R6 3.99536 -0.00001 -0.00019 0.00001 -0.00017 3.99519 R7 2.07890 0.00001 0.00004 0.00006 0.00010 2.07900 R8 2.08172 0.00003 0.00014 -0.00008 0.00007 2.08179 R9 2.08073 -0.00001 0.00000 -0.00001 -0.00002 2.08071 R10 4.46048 0.00005 0.00103 0.00310 0.00412 4.46461 R11 4.65000 0.00001 0.00359 0.00097 0.00456 4.65457 R12 2.76160 0.00002 0.00008 0.00001 0.00008 2.76168 R13 2.75025 0.00002 -0.00030 0.00005 -0.00026 2.74999 R14 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 R15 2.06180 0.00000 -0.00001 0.00001 0.00000 2.06180 R16 2.87055 -0.00002 -0.00006 -0.00008 -0.00014 2.87041 R17 2.06869 0.00000 0.00001 0.00001 0.00002 2.06871 R18 2.06893 0.00000 0.00001 0.00001 0.00002 2.06895 R19 2.06613 0.00000 0.00000 -0.00001 -0.00001 2.06611 R20 2.06986 0.00001 0.00005 0.00005 0.00009 2.06996 R21 2.06611 -0.00001 0.00003 -0.00004 -0.00001 2.06610 R22 2.87343 0.00000 0.00009 -0.00002 0.00006 2.87349 R23 2.06712 -0.00001 0.00003 0.00000 0.00002 2.06714 R24 2.06967 0.00000 -0.00003 0.00000 -0.00003 2.06964 R25 2.06460 0.00000 0.00001 0.00001 0.00001 2.06461 R26 2.75276 -0.00001 -0.00050 0.00008 -0.00042 2.75234 R27 2.76642 -0.00003 0.00019 -0.00020 0.00000 2.76642 R28 2.06667 -0.00001 -0.00004 0.00000 -0.00004 2.06662 R29 2.06974 -0.00001 0.00000 -0.00003 -0.00003 2.06971 R30 2.87261 0.00001 0.00014 -0.00004 0.00011 2.87272 R31 2.06118 0.00003 0.00001 -0.00001 -0.00001 2.06117 R32 2.06650 0.00000 0.00002 0.00001 0.00003 2.06653 R33 2.86938 0.00001 -0.00006 0.00003 -0.00003 2.86935 R34 2.06891 0.00001 0.00003 0.00001 0.00004 2.06895 R35 2.06662 0.00000 0.00002 -0.00002 0.00000 2.06662 R36 2.06914 0.00000 -0.00002 0.00002 -0.00001 2.06913 R37 2.06972 0.00000 -0.00001 0.00001 0.00000 2.06973 R38 2.06591 0.00001 0.00002 0.00002 0.00004 2.06595 R39 2.06745 0.00000 0.00000 0.00000 0.00000 2.06744 R40 2.07818 0.00001 0.00000 0.00000 0.00000 2.07818 R41 2.07739 -0.00001 0.00001 -0.00002 -0.00001 2.07738 R42 2.07773 -0.00001 0.00000 0.00001 0.00001 2.07774 A1 2.24589 0.00004 -0.00015 0.00072 0.00057 2.24645 A2 1.83811 -0.00004 0.00016 -0.00041 -0.00025 1.83786 A3 1.80176 -0.00002 -0.00002 0.00023 0.00021 1.80197 A4 1.80562 -0.00002 0.00029 -0.00026 0.00003 1.80565 A5 1.96221 0.00000 -0.00031 -0.00075 -0.00106 1.96115 A6 1.74563 0.00004 0.00017 0.00044 0.00061 1.74624 A7 2.56974 0.00006 0.00109 0.00041 0.00150 2.57123 A8 1.92272 -0.00006 -0.00002 -0.00021 -0.00022 1.92250 A9 1.99625 0.00007 0.00039 0.00031 0.00070 1.99695 A10 2.00730 0.00002 -0.00021 0.00009 -0.00012 2.00718 A11 1.83220 -0.00001 -0.00033 -0.00002 -0.00035 1.83185 A12 1.83670 0.00001 -0.00012 0.00003 -0.00008 1.83662 A13 1.85391 -0.00003 0.00024 -0.00023 0.00000 1.85391 A14 1.65250 0.00000 0.00097 -0.00023 0.00075 1.65325 A15 1.56011 0.00003 -0.00025 0.00079 0.00053 1.56063 A16 2.13247 -0.00002 -0.00011 0.00005 -0.00006 2.13241 A17 2.12978 0.00005 0.00028 0.00039 0.00067 2.13046 A18 2.01104 -0.00002 0.00001 -0.00019 -0.00018 2.01086 A19 1.88460 0.00001 -0.00020 -0.00008 -0.00028 1.88432 A20 1.83830 0.00001 0.00017 0.00018 0.00035 1.83865 A21 1.94722 -0.00002 -0.00001 -0.00016 -0.00018 1.94705 A22 1.90032 -0.00001 0.00002 -0.00003 -0.00001 1.90031 A23 1.95851 0.00001 -0.00005 0.00003 -0.00002 1.95849 A24 1.93017 0.00001 0.00009 0.00006 0.00015 1.93033 A25 1.95925 -0.00002 -0.00007 -0.00012 -0.00019 1.95906 A26 1.90761 0.00000 0.00000 -0.00001 0.00000 1.90760 A27 1.92667 -0.00001 -0.00004 -0.00011 -0.00015 1.92652 A28 1.87982 0.00001 0.00009 0.00008 0.00017 1.88000 A29 1.90629 0.00002 0.00013 0.00021 0.00035 1.90664 A30 1.88205 0.00000 -0.00011 -0.00005 -0.00017 1.88189 A31 1.88451 0.00001 0.00009 0.00010 0.00019 1.88471 A32 1.83324 0.00001 0.00025 0.00008 0.00033 1.83357 A33 1.96746 -0.00001 -0.00017 -0.00021 -0.00037 1.96709 A34 1.88096 0.00000 -0.00008 0.00003 -0.00005 1.88090 A35 1.95395 0.00001 -0.00001 0.00008 0.00007 1.95403 A36 1.93762 -0.00001 -0.00007 -0.00007 -0.00014 1.93748 A37 1.95340 -0.00001 -0.00017 -0.00013 -0.00030 1.95309 A38 1.90349 0.00001 0.00019 0.00012 0.00031 1.90379 A39 1.93252 -0.00001 -0.00006 -0.00005 -0.00011 1.93241 A40 1.87698 0.00000 0.00008 0.00008 0.00015 1.87714 A41 1.90087 0.00000 -0.00011 -0.00010 -0.00020 1.90066 A42 1.89492 0.00000 0.00009 0.00009 0.00018 1.89510 A43 2.10177 0.00006 0.00126 0.00036 0.00162 2.10338 A44 2.15848 0.00001 -0.00070 -0.00009 -0.00080 2.15768 A45 2.00405 -0.00006 -0.00003 0.00003 0.00000 2.00404 A46 1.83631 0.00003 0.00016 0.00048 0.00064 1.83695 A47 1.88042 0.00001 0.00034 -0.00027 0.00007 1.88049 A48 1.96198 -0.00006 -0.00025 -0.00043 -0.00068 1.96129 A49 1.87985 0.00000 -0.00008 0.00011 0.00003 1.87989 A50 1.94122 0.00001 -0.00015 0.00024 0.00008 1.94131 A51 1.95784 0.00001 0.00002 -0.00009 -0.00007 1.95777 A52 1.85557 0.00005 0.00012 0.00003 0.00015 1.85571 A53 1.88086 0.00000 -0.00014 -0.00021 -0.00036 1.88051 A54 1.93813 -0.00003 0.00017 0.00024 0.00041 1.93854 A55 1.88339 -0.00003 0.00013 0.00016 0.00029 1.88368 A56 1.94364 -0.00001 -0.00042 -0.00012 -0.00054 1.94309 A57 1.95785 0.00002 0.00014 -0.00009 0.00006 1.95791 A58 0.74705 -0.00001 -0.00033 -0.00041 -0.00074 0.74631 A59 2.49110 -0.00002 -0.00020 -0.00053 -0.00074 2.49036 A60 2.55612 -0.00001 0.00130 0.00012 0.00140 2.55752 A61 1.90877 -0.00001 -0.00012 -0.00012 -0.00023 1.90854 A62 1.92842 -0.00002 0.00001 -0.00010 -0.00009 1.92832 A63 1.95521 0.00003 0.00023 0.00019 0.00042 1.95564 A64 1.88437 0.00000 -0.00012 -0.00011 -0.00024 1.88413 A65 1.88159 -0.00001 -0.00008 0.00001 -0.00007 1.88152 A66 1.90358 0.00000 0.00006 0.00012 0.00019 1.90377 A67 1.90573 0.00001 0.00028 0.00002 0.00030 1.90603 A68 1.93135 0.00000 -0.00024 -0.00001 -0.00024 1.93111 A69 1.95046 -0.00001 -0.00003 -0.00015 -0.00017 1.95029 A70 1.89705 -0.00001 -0.00006 -0.00009 -0.00015 1.89690 A71 1.87980 0.00000 0.00011 0.00010 0.00021 1.88001 A72 1.89804 0.00000 -0.00006 0.00013 0.00007 1.89811 A73 1.96502 0.00000 0.00062 0.00004 0.00066 1.96568 A74 1.97250 -0.00007 -0.00064 -0.00041 -0.00104 1.97145 A75 1.96451 0.00007 -0.00004 0.00032 0.00029 1.96480 A76 1.85297 0.00002 0.00018 0.00014 0.00031 1.85328 A77 1.84620 -0.00005 -0.00045 -0.00003 -0.00048 1.84572 A78 1.85280 0.00003 0.00033 -0.00005 0.00028 1.85308 D1 2.14883 0.00002 0.00285 0.00071 0.00356 2.15239 D2 -0.83486 0.00001 0.00131 -0.00121 0.00010 -0.83476 D3 -0.24290 0.00001 0.00274 0.00027 0.00301 -0.23990 D4 3.05659 0.00000 0.00120 -0.00165 -0.00045 3.05614 D5 -2.26996 0.00000 0.00292 0.00100 0.00392 -2.26603 D6 1.02953 -0.00001 0.00139 -0.00092 0.00047 1.03000 D7 2.94963 -0.00006 -0.00186 0.00067 -0.00118 2.94845 D8 -0.41050 -0.00003 0.00118 0.00236 0.00354 -0.40696 D9 -0.84933 -0.00002 -0.00238 0.00123 -0.00115 -0.85048 D10 2.07372 0.00001 0.00065 0.00292 0.00357 2.07729 D11 1.05618 -0.00002 -0.00207 0.00091 -0.00116 1.05502 D12 -2.30395 0.00001 0.00096 0.00260 0.00356 -2.30039 D13 -0.43694 0.00000 0.00284 0.00360 0.00644 -0.43049 D14 1.62162 -0.00001 0.00266 0.00364 0.00629 1.62792 D15 -2.50863 0.00002 0.00314 0.00365 0.00679 -2.50184 D16 -2.02340 0.00000 -0.02589 -0.00514 -0.03104 -2.05443 D17 0.07606 -0.00002 -0.02567 -0.00523 -0.03090 0.04515 D18 2.17491 0.00001 -0.02573 -0.00536 -0.03109 2.14383 D19 1.35179 0.00005 0.00030 0.00037 0.00067 1.35246 D20 -2.82195 0.00001 0.00027 0.00029 0.00056 -2.82139 D21 -0.88168 0.00000 0.00010 0.00022 0.00032 -0.88135 D22 -1.39692 -0.00007 -0.00133 0.00006 -0.00127 -1.39819 D23 2.76711 -0.00001 -0.00110 0.00024 -0.00085 2.76626 D24 0.82998 0.00001 -0.00078 0.00034 -0.00043 0.82956 D25 0.50984 0.00001 -0.00032 0.00006 -0.00025 0.50958 D26 2.73236 -0.00001 0.00163 0.00012 0.00176 2.73412 D27 -0.50827 -0.00002 0.00031 -0.00005 0.00027 -0.50800 D28 -2.59209 0.00003 0.00157 0.00145 0.00302 -2.58906 D29 -2.33872 -0.00003 -0.00389 -0.00448 -0.00836 -2.34709 D30 -0.31044 -0.00003 -0.00387 -0.00446 -0.00833 -0.31878 D31 1.78447 -0.00003 -0.00367 -0.00436 -0.00803 1.77645 D32 0.65497 -0.00002 -0.00242 -0.00263 -0.00506 0.64991 D33 2.68325 -0.00002 -0.00241 -0.00261 -0.00503 2.67822 D34 -1.50502 -0.00001 -0.00220 -0.00251 -0.00472 -1.50974 D35 -2.52928 0.00000 0.00043 0.00017 0.00060 -2.52867 D36 -0.52570 0.00000 0.00050 0.00029 0.00079 -0.52491 D37 1.58629 -0.00002 0.00049 0.00013 0.00062 1.58691 D38 0.75996 -0.00001 -0.00099 -0.00164 -0.00263 0.75733 D39 2.76354 0.00000 -0.00092 -0.00152 -0.00244 2.76110 D40 -1.40766 -0.00002 -0.00094 -0.00167 -0.00261 -1.41027 D41 1.03211 0.00000 -0.00017 -0.00004 -0.00021 1.03190 D42 3.11670 0.00000 -0.00011 -0.00002 -0.00012 3.11657 D43 -1.09922 -0.00001 -0.00026 -0.00016 -0.00042 -1.09964 D44 -1.08548 0.00000 0.00014 0.00015 0.00029 -1.08519 D45 0.99910 0.00001 0.00021 0.00018 0.00038 0.99948 D46 3.06637 0.00000 0.00005 0.00004 0.00009 3.06646 D47 3.07205 0.00000 0.00009 0.00013 0.00021 3.07227 D48 -1.12655 0.00000 0.00015 0.00015 0.00030 -1.12624 D49 0.94072 0.00000 0.00000 0.00001 0.00001 0.94073 D50 1.09707 0.00000 -0.00153 -0.00055 -0.00208 1.09498 D51 -3.11145 0.00000 -0.00142 -0.00046 -0.00188 -3.11333 D52 -1.02740 0.00001 -0.00123 -0.00031 -0.00154 -1.02894 D53 -1.03182 -0.00001 -0.00153 -0.00059 -0.00212 -1.03394 D54 1.04285 -0.00001 -0.00142 -0.00050 -0.00192 1.04093 D55 3.12689 0.00000 -0.00122 -0.00035 -0.00157 3.12532 D56 -3.13478 -0.00001 -0.00137 -0.00063 -0.00200 -3.13678 D57 -1.06011 0.00000 -0.00126 -0.00054 -0.00180 -1.06191 D58 1.02394 0.00000 -0.00107 -0.00039 -0.00145 1.02248 D59 -0.63360 0.00003 0.00065 0.00147 0.00213 -0.63147 D60 -2.63557 0.00001 0.00051 0.00124 0.00176 -2.63381 D61 1.48168 0.00003 0.00042 0.00183 0.00225 1.48393 D62 2.70813 -0.00001 -0.00203 -0.00005 -0.00208 2.70605 D63 0.70616 -0.00003 -0.00216 -0.00028 -0.00245 0.70371 D64 -1.45978 -0.00001 -0.00226 0.00031 -0.00195 -1.46173 D65 -0.34403 -0.00007 -0.00112 -0.00096 -0.00207 -0.34610 D66 -2.35962 -0.00006 -0.00126 -0.00105 -0.00231 -2.36193 D67 1.77282 -0.00006 -0.00146 -0.00095 -0.00240 1.77041 D68 2.59009 -0.00003 0.00192 0.00068 0.00259 2.59269 D69 0.57451 -0.00001 0.00177 0.00058 0.00235 0.57686 D70 -1.57624 -0.00002 0.00158 0.00069 0.00226 -1.57398 D71 -3.11884 0.00000 0.00142 -0.00011 0.00131 -3.11753 D72 -1.03147 -0.00001 0.00138 -0.00022 0.00116 -1.03031 D73 1.08654 -0.00001 0.00112 -0.00016 0.00096 1.08750 D74 -1.06477 0.00001 0.00135 0.00037 0.00172 -1.06305 D75 1.02259 0.00000 0.00131 0.00027 0.00158 1.02417 D76 3.14060 0.00000 0.00106 0.00032 0.00138 -3.14121 D77 1.04197 0.00001 0.00116 0.00062 0.00177 1.04374 D78 3.12933 0.00001 0.00111 0.00051 0.00163 3.13096 D79 -1.03584 0.00001 0.00086 0.00057 0.00143 -1.03442 D80 -2.70806 0.00000 -0.00498 -0.00003 -0.00501 -2.71307 D81 -1.34936 -0.00007 -0.00465 -0.00143 -0.00607 -1.35543 D82 -0.69418 0.00000 -0.00502 -0.00018 -0.00521 -0.69939 D83 0.66451 -0.00006 -0.00469 -0.00158 -0.00627 0.65824 D84 1.46181 0.00000 -0.00503 -0.00026 -0.00529 1.45652 D85 2.82050 -0.00006 -0.00469 -0.00166 -0.00635 2.81415 D86 3.12755 -0.00001 0.00026 -0.00032 -0.00006 3.12749 D87 -1.08375 -0.00003 0.00004 -0.00060 -0.00056 -1.08431 D88 1.04254 -0.00002 0.00029 -0.00038 -0.00009 1.04246 D89 -1.09131 0.00003 0.00025 -0.00021 0.00004 -1.09127 D90 0.98057 0.00002 0.00003 -0.00049 -0.00046 0.98011 D91 3.10686 0.00003 0.00028 -0.00027 0.00001 3.10688 D92 1.02169 0.00000 0.00022 -0.00015 0.00007 1.02176 D93 3.09357 -0.00001 0.00000 -0.00043 -0.00043 3.09314 D94 -1.06332 -0.00001 0.00025 -0.00021 0.00004 -1.06328 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.058049 0.001800 NO RMS Displacement 0.008906 0.001200 NO Predicted change in Energy=-2.034265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.470225 -0.288437 0.895391 2 12 0 3.825155 -0.460993 -0.212573 3 17 0 1.298966 -1.129474 -0.432273 4 17 0 -0.740569 -0.408628 3.186725 5 6 0 3.759805 1.488076 0.650424 6 1 0 4.728469 1.730839 1.112054 7 1 0 3.577499 2.299907 -0.071582 8 1 0 3.016662 1.617196 1.452551 9 8 0 -2.162963 -1.181519 0.168465 10 6 0 -3.052403 -1.971066 1.017733 11 1 0 -3.300068 -2.892205 0.482464 12 1 0 -2.461231 -2.223149 1.899421 13 6 0 -4.291052 -1.185058 1.411642 14 1 0 -4.868441 -0.857763 0.541070 15 1 0 -4.941541 -1.817867 2.024091 16 1 0 -4.014158 -0.312335 2.009201 17 6 0 -2.459654 -1.231324 -1.255330 18 1 0 -3.544489 -1.142388 -1.378082 19 1 0 -2.001707 -0.330438 -1.672546 20 6 0 -1.912215 -2.481628 -1.925577 21 1 0 -2.364538 -3.392244 -1.522129 22 1 0 -2.142822 -2.444391 -2.995582 23 1 0 -0.828005 -2.541637 -1.804997 24 8 0 -0.730796 1.599000 0.183227 25 6 0 -1.893782 2.383332 0.575159 26 1 0 -2.714480 1.664206 0.647935 27 1 0 -2.124882 3.070665 -0.245650 28 6 0 0.311080 2.352389 -0.516756 29 1 0 1.259203 1.882264 -0.252704 30 1 0 0.315473 3.368799 -0.113309 31 6 0 0.083902 2.332510 -2.017927 32 1 0 0.868896 2.914719 -2.511379 33 1 0 0.133591 1.308646 -2.398999 34 1 0 -0.881051 2.770494 -2.293465 35 6 0 -1.682695 3.112790 1.892076 36 1 0 -2.593683 3.663979 2.148726 37 1 0 -1.464584 2.403518 2.694922 38 1 0 -0.863361 3.834998 1.828549 39 6 0 5.013562 -2.004120 -1.034843 40 1 0 4.764513 -2.216045 -2.084822 41 1 0 6.088380 -1.774230 -1.015243 42 1 0 4.894657 -2.958186 -0.501450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.439330 0.000000 3 Cl 2.366447 2.622359 0.000000 4 Cl 2.310356 5.692434 4.216215 0.000000 5 C 4.594470 2.132581 3.752270 5.503061 0.000000 6 H 5.581294 2.715647 4.725233 6.228319 1.100158 7 H 4.900880 2.775568 4.133094 6.049664 1.101634 8 H 4.012511 2.783013 3.747965 4.607398 1.101063 9 O 2.047285 6.043335 3.514050 3.424975 6.514460 10 C 3.084453 7.148061 4.663176 3.534164 7.648971 11 H 3.867574 7.560600 5.009499 4.475736 8.310047 12 H 2.952168 6.861805 4.557632 2.812528 7.350814 13 C 3.958429 8.308740 5.886545 4.044711 8.517123 14 H 4.449042 8.735216 6.249650 4.923468 8.942122 15 H 4.858579 9.148701 6.741776 4.581030 9.409019 16 H 3.714917 8.149430 5.904050 3.480261 8.094582 17 C 3.077737 6.417131 3.849029 4.833626 7.050440 18 H 3.917781 7.492287 4.934955 5.407202 8.024144 19 H 2.990234 6.008401 3.615408 5.020866 6.472882 20 C 3.853217 6.319396 3.790773 5.639655 7.386889 21 H 4.366513 6.972766 4.441753 5.806250 8.126812 22 H 4.752408 6.877191 4.488369 6.658195 7.974876 23 H 3.535112 5.340111 2.898720 5.429058 6.581464 24 O 2.034083 5.015667 3.455915 3.612709 4.516201 25 C 3.044242 6.435600 4.852666 3.993146 5.724525 26 H 2.985084 6.929918 5.007919 3.826019 6.476680 27 H 3.914515 6.919295 5.422060 5.079665 6.159308 28 C 3.094924 4.511803 3.620280 4.737611 3.742065 29 H 3.003496 3.475136 3.017349 4.590964 2.687756 30 H 3.874296 5.195673 4.615567 5.125857 3.997978 31 C 3.957757 5.005990 3.997001 5.939865 4.620111 32 H 4.864106 5.041766 4.567618 6.789948 4.515491 33 H 3.710563 4.641091 3.342236 5.908765 4.741371 34 H 4.437864 6.076265 4.840069 6.337116 5.643458 35 C 3.745905 6.894772 5.682403 3.868346 5.813966 36 H 4.658488 7.987027 6.692643 4.593212 6.880863 37 H 3.387283 6.681338 5.467961 2.945205 5.684386 38 H 4.245945 6.678614 5.867960 4.457362 5.316924 39 C 6.061460 2.114162 3.863460 7.312815 4.075226 40 H 6.324542 2.732750 3.990185 7.833384 4.712910 41 H 6.990952 2.736981 4.867654 8.133631 4.340432 42 H 6.153104 2.731897 4.034596 7.201296 4.731167 6 7 8 9 10 6 H 0.000000 7 H 1.746301 0.000000 8 H 1.749038 1.761707 0.000000 9 O 7.540824 6.717950 6.025794 0.000000 10 C 8.617132 7.961370 7.063869 1.461418 0.000000 11 H 9.285813 8.635156 7.821563 2.077992 1.093777 12 H 8.242922 7.798022 6.704868 2.042098 1.091057 13 C 9.483879 8.732641 7.826684 2.464603 1.518956 14 H 9.956283 9.037705 8.314510 2.750139 2.182807 15 H 10.340900 9.691334 8.686732 3.401291 2.145943 16 H 9.022913 8.293776 7.312003 2.751493 2.158558 17 C 8.126994 7.093523 6.740677 1.455232 2.462801 18 H 9.104837 8.017422 7.660059 2.074116 2.582399 19 H 7.569553 6.372546 6.224431 2.034617 3.321630 20 C 8.430348 7.512479 7.246098 2.477533 3.197463 21 H 9.137595 8.355385 7.930985 2.790349 2.990619 22 H 9.028835 7.986251 7.931119 3.406823 4.142230 23 H 7.591946 6.771539 6.533680 2.743463 3.638860 24 O 5.539285 4.372368 3.956635 3.127716 4.339543 25 C 6.675943 5.510004 5.046706 3.598058 4.527589 26 H 7.457703 6.364810 5.787539 2.938063 3.669625 27 H 7.113854 5.756866 5.606419 4.272472 5.279724 28 C 4.748966 3.297033 3.426201 4.367943 5.688580 29 H 3.731126 2.362568 2.463091 4.612523 5.920483 30 H 4.864048 3.432940 3.580007 5.189165 6.413736 31 C 5.633010 3.999318 4.599671 4.709258 6.129634 32 H 5.424679 3.696908 4.691396 5.757855 7.190418 33 H 5.798159 4.273169 4.820969 4.250525 5.707989 34 H 6.644182 5.003687 5.527649 4.829370 6.177475 35 C 6.604639 5.673303 4.951156 4.652159 5.337243 36 H 7.643666 6.698801 6.012483 5.252219 5.765701 37 H 6.427431 5.752119 4.716286 4.441082 4.946830 38 H 6.017425 5.068356 4.484930 5.441533 6.257772 39 C 4.317449 4.638405 4.825833 7.323055 8.323098 40 H 5.079292 5.084876 5.501066 7.357817 8.413682 41 H 4.319752 4.877870 5.198772 8.356861 9.366197 42 H 4.961649 5.437576 5.317810 7.308579 8.150956 11 12 13 14 15 11 H 0.000000 12 H 1.777372 0.000000 13 C 2.181691 2.159585 0.000000 14 H 2.569471 3.082865 1.094713 0.000000 15 H 2.495045 2.516293 1.094841 1.768190 0.000000 16 H 3.081652 2.464720 1.093340 1.784012 1.768301 17 C 2.546518 3.306989 3.235568 3.028012 4.154323 18 H 2.565782 3.617115 2.888207 2.348830 3.739359 19 H 3.590608 4.068473 3.934933 3.660100 4.951787 20 C 2.809514 3.872834 4.298487 4.178583 5.021680 21 H 2.267962 3.617062 4.146100 4.117027 4.657820 22 H 3.692772 4.910335 5.062059 4.738596 5.781218 23 H 3.386219 4.060983 4.917294 4.966346 5.666299 24 O 5.182820 4.533051 4.683525 4.825333 5.726616 25 C 5.460543 4.826524 4.379499 4.399370 5.388721 26 H 4.596867 4.091685 3.344717 3.318328 4.356425 27 H 6.121033 5.721794 5.054709 4.855779 6.081368 28 C 6.445510 5.870193 6.116524 6.184780 7.171957 29 H 6.642514 5.943710 6.556207 6.759131 7.571261 30 H 7.254465 6.559806 6.654559 6.720491 7.688054 31 C 6.708268 6.525132 6.578408 6.422772 7.669330 32 H 7.750079 7.546031 7.669637 7.514393 8.759511 33 H 6.143289 6.138656 6.349568 6.193356 7.422653 34 H 6.754524 6.709228 6.403306 6.090823 7.495461 35 C 6.376744 5.392440 5.050330 5.266828 5.911758 36 H 6.801394 5.893893 5.190136 5.310860 5.964781 37 H 6.025667 4.799185 4.744850 5.182787 5.509931 38 H 7.280436 6.265728 6.092933 6.302402 6.973139 39 C 8.497491 8.033083 9.655672 10.072319 10.416134 40 H 8.490326 8.251402 9.761735 10.076410 10.547474 41 H 9.572667 9.043929 10.675651 11.104682 11.441094 42 H 8.253845 7.772616 9.548883 10.040752 10.219074 16 17 18 19 20 16 H 0.000000 17 C 3.730709 0.000000 18 H 3.518986 1.095374 0.000000 19 H 4.195897 1.093334 1.768092 0.000000 20 C 4.960491 1.520586 2.181200 2.167868 0.000000 21 H 4.967633 2.179405 2.544580 3.086896 1.093886 22 H 5.752862 2.144852 2.505232 2.497826 1.095207 23 H 5.446969 2.163640 3.085360 2.506895 1.092544 24 O 4.215193 3.615125 4.227265 2.963417 4.742819 25 C 3.717404 4.091044 4.355536 3.525390 5.470088 26 H 2.729272 3.474399 3.559584 3.141860 4.945153 27 H 4.483125 4.431550 4.587756 3.690354 5.804769 28 C 5.673526 4.589712 5.274539 3.725908 5.504138 29 H 6.143356 4.952735 5.787094 4.188739 5.648004 30 H 6.066424 5.492419 6.070401 4.635180 6.517239 31 C 6.325114 4.444338 5.064538 3.400050 5.212383 32 H 7.395521 5.463202 6.101020 4.413054 6.099041 33 H 6.266070 3.805831 4.536311 2.788159 4.333086 34 H 6.150865 4.425411 4.821046 3.355174 5.365019 35 C 4.144987 5.420438 5.680383 4.966298 6.776774 36 H 4.224724 5.964022 6.036851 5.559490 7.404919 37 H 3.787664 5.459554 5.786953 5.180521 6.738994 38 H 5.211576 6.142156 6.499639 5.559169 7.422487 39 C 9.676160 7.516302 8.608173 7.240295 6.999129 40 H 9.871688 7.338006 8.407839 7.036137 6.683906 41 H 10.646393 8.568622 9.660386 8.244155 8.083232 42 H 9.626572 7.591857 8.676681 7.472373 6.970563 21 22 23 24 25 21 H 0.000000 22 H 1.765969 0.000000 23 H 1.778898 1.776427 0.000000 24 O 5.521763 5.333634 4.594275 0.000000 25 C 6.162589 6.009919 5.572823 1.456476 0.000000 26 H 5.513558 5.521103 5.221570 2.038432 1.093610 27 H 6.592119 6.162653 5.967529 2.072006 1.095245 28 C 6.416425 5.930877 5.187347 1.463925 2.460620 29 H 6.524061 6.149561 5.131955 2.056787 3.298142 30 H 7.408031 6.938579 6.253208 2.077210 2.515143 31 C 6.246077 5.360307 4.963288 2.459035 3.261581 32 H 7.156220 6.166437 5.757627 3.398681 4.176299 33 H 5.395175 4.429814 4.012754 2.738497 3.756436 34 H 6.385533 5.411105 5.334806 2.743899 3.066680 35 C 7.378155 7.415064 6.809655 2.473426 1.520176 36 H 7.957259 7.998710 7.566983 3.405535 2.146167 37 H 7.223870 7.506268 6.716329 2.737573 2.162871 38 H 8.106392 8.021221 7.339304 2.779270 2.177174 39 C 7.523343 7.433180 5.916584 6.889399 8.339859 40 H 7.247305 6.970861 5.608972 7.063784 8.518372 41 H 8.621295 8.492558 7.003500 7.701700 9.139454 42 H 7.343439 7.484036 5.884013 7.272032 8.704815 26 27 28 29 30 26 H 0.000000 27 H 1.767554 0.000000 28 C 3.314229 2.554081 0.000000 29 H 4.080301 3.586694 1.090724 0.000000 30 H 3.558896 2.462058 1.093562 1.766307 0.000000 31 C 3.922294 2.926528 1.518394 2.167964 2.180617 32 H 4.938181 3.757732 2.146134 2.513943 2.502639 33 H 4.185898 3.583619 2.159569 2.490507 3.082481 34 H 3.638292 2.414698 2.180065 3.087773 2.557874 35 C 2.170451 2.183386 3.218046 3.843051 2.842497 36 H 2.503209 2.510942 4.154842 4.877100 3.696908 37 H 2.509776 3.086753 3.670214 4.047125 3.462157 38 H 3.087527 2.545180 3.012955 3.556692 2.319009 39 C 8.718428 8.793955 6.431246 5.459939 7.196493 40 H 8.857745 8.876690 6.569816 5.695612 7.407516 41 H 9.595799 9.566764 7.117210 6.105110 7.784002 42 H 8.977002 9.256695 7.015099 6.058742 7.819866 31 32 33 34 35 31 C 0.000000 32 H 1.094841 0.000000 33 H 1.093609 1.769963 0.000000 34 H 1.094936 1.769351 1.782592 0.000000 35 C 4.360944 5.093159 4.996715 4.275343 0.000000 36 H 5.128672 5.853838 5.802364 4.844016 1.095252 37 H 4.961230 5.728178 5.449857 5.035791 1.093252 38 H 4.236762 4.762625 5.024791 4.257286 1.094043 39 C 6.638853 6.599499 6.053880 7.689443 8.921294 40 H 6.527017 6.456200 5.828173 7.535350 9.261679 41 H 7.343327 7.174098 6.846782 8.417918 9.629387 42 H 7.309893 7.398485 6.668906 8.329940 9.265380 36 37 38 39 40 36 H 0.000000 37 H 1.778189 0.000000 38 H 1.767987 1.777978 0.000000 39 C 10.006630 8.677834 8.765417 0.000000 40 H 10.326697 9.109773 9.143443 1.099724 0.000000 41 H 10.722082 9.395008 9.374289 1.099303 1.758358 42 H 10.341747 8.910926 9.204945 1.099495 1.753505 41 42 41 H 0.000000 42 H 1.758041 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 0.456884 -0.070951 -0.567719 2 12 0 -3.974324 -0.317328 -0.461211 3 17 0 -1.547001 -1.164828 0.055136 4 17 0 1.205783 0.478488 -2.683141 5 6 0 -3.741477 1.792870 -0.663070 6 1 0 -4.592450 2.216833 -1.216647 7 1 0 -3.721268 2.342179 0.291628 8 1 0 -2.846610 2.111163 -1.220065 9 8 0 1.963990 -1.235117 0.183762 10 6 0 3.018057 -1.786997 -0.664835 11 1 0 3.153370 -2.838072 -0.394135 12 1 0 2.628122 -1.731865 -1.682340 13 6 0 4.306578 -0.992028 -0.542501 14 1 0 4.684877 -0.971373 0.484563 15 1 0 5.076014 -1.451001 -1.171777 16 1 0 4.156178 0.033044 -0.891782 17 6 0 1.953674 -1.721891 1.555128 18 1 0 2.987497 -1.735823 1.916876 19 1 0 1.411835 -0.960524 2.122676 20 6 0 1.285568 -3.081117 1.690479 21 1 0 1.819068 -3.855520 1.131672 22 1 0 1.284773 -3.376196 2.745185 23 1 0 0.251701 -3.040291 1.339617 24 8 0 0.548352 1.502137 0.718563 25 6 0 1.762512 2.299266 0.826849 26 1 0 2.584944 1.588183 0.708747 27 1 0 1.810397 2.697788 1.845892 28 6 0 -0.622940 2.072576 1.386208 29 1 0 -1.490707 1.757180 0.805532 30 1 0 -0.548957 3.161404 1.316515 31 6 0 -0.717743 1.595375 2.824545 32 1 0 -1.593177 2.049127 3.300362 33 1 0 -0.839813 0.509183 2.860152 34 1 0 0.164266 1.875759 3.409634 35 6 0 1.829308 3.397327 -0.222310 36 1 0 2.770177 3.946559 -0.109670 37 1 0 1.790475 2.971819 -1.228608 38 1 0 1.010140 4.114014 -0.111614 39 6 0 -5.299039 -1.963969 -0.403019 40 1 0 -5.275885 -2.491689 0.561537 41 1 0 -6.347021 -1.677273 -0.570372 42 1 0 -5.063696 -2.722103 -1.163765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3629045 0.2116691 0.1882141 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 968.5461008963 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= 8706 LenP2D= 23367. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000395 -0.000115 0.000558 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977408288 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= 8706 LenP2D= 23367. 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 -0.000126554 0.000041350 0.000016177 2 12 0.000010981 0.000025991 -0.000018359 3 17 0.000004585 -0.000041823 -0.000058384 4 17 -0.000008629 0.000011283 -0.000007772 5 6 -0.000007932 0.000011777 -0.000025943 6 1 -0.000002839 -0.000017050 0.000001202 7 1 0.000029256 0.000018133 0.000001435 8 1 0.000041259 0.000049938 -0.000038765 9 8 0.000054675 0.000022931 0.000046856 10 6 0.000002976 0.000000539 0.000004170 11 1 -0.000008104 0.000003595 0.000009268 12 1 0.000005983 -0.000015775 -0.000001754 13 6 -0.000003847 0.000017733 0.000022130 14 1 0.000008151 -0.000007728 -0.000007479 15 1 -0.000004080 0.000003495 0.000002632 16 1 0.000004562 -0.000007229 0.000000848 17 6 -0.000028218 -0.000049325 -0.000066757 18 1 0.000005947 -0.000003714 0.000020321 19 1 0.000000613 -0.000002559 0.000005182 20 6 0.000002376 0.000000964 0.000020025 21 1 -0.000001055 -0.000001230 -0.000000303 22 1 0.000003333 -0.000007167 0.000002779 23 1 -0.000000563 0.000002228 0.000004391 24 8 0.000171969 -0.000072804 -0.000001547 25 6 -0.000058831 0.000067149 0.000010252 26 1 0.000016284 -0.000009032 0.000000844 27 1 -0.000004713 -0.000002276 -0.000002310 28 6 -0.000021562 0.000088397 -0.000061928 29 1 -0.000123715 -0.000114681 0.000155926 30 1 0.000021236 -0.000003393 -0.000007899 31 6 0.000007100 0.000004012 -0.000041044 32 1 -0.000006116 -0.000001842 -0.000001803 33 1 -0.000005436 -0.000004110 0.000003571 34 1 0.000002179 -0.000007694 -0.000001694 35 6 -0.000000403 -0.000013927 -0.000010270 36 1 0.000002872 0.000009356 -0.000007335 37 1 -0.000002445 0.000007288 -0.000004373 38 1 -0.000008833 0.000002013 -0.000001182 39 6 -0.000002825 -0.000012279 0.000011117 40 1 -0.000011343 0.000028456 0.000009668 41 1 0.000011699 -0.000018753 0.000014096 42 1 0.000030007 -0.000002240 0.000004013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171969 RMS 0.000035946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179811 RMS 0.000029602 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 29 30 31 32 33 34 35 DE= -2.60D-06 DEPred=-2.03D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 1.7089D+00 1.8418D-01 Trust test= 1.28D+00 RLast= 6.14D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00026 0.00163 0.00251 0.00420 0.00473 Eigenvalues --- 0.00502 0.00516 0.00553 0.00595 0.00833 Eigenvalues --- 0.00913 0.01000 0.01044 0.01103 0.01301 Eigenvalues --- 0.01532 0.02214 0.03035 0.03835 0.04018 Eigenvalues --- 0.04379 0.04473 0.04729 0.05053 0.05359 Eigenvalues --- 0.05369 0.05412 0.05457 0.05504 0.05523 Eigenvalues --- 0.05555 0.05633 0.05827 0.05839 0.05858 Eigenvalues --- 0.05872 0.06141 0.07235 0.07916 0.08045 Eigenvalues --- 0.08620 0.09051 0.09297 0.09493 0.09740 Eigenvalues --- 0.10140 0.10782 0.11081 0.11163 0.11511 Eigenvalues --- 0.12804 0.12880 0.13001 0.13059 0.13440 Eigenvalues --- 0.13606 0.13982 0.14232 0.14856 0.15285 Eigenvalues --- 0.15807 0.15834 0.15979 0.15995 0.16002 Eigenvalues --- 0.16005 0.16011 0.16029 0.16049 0.16050 Eigenvalues --- 0.16136 0.16152 0.16346 0.16356 0.17311 Eigenvalues --- 0.20758 0.21976 0.22098 0.22455 0.22824 Eigenvalues --- 0.23883 0.24812 0.24959 0.26127 0.29420 Eigenvalues --- 0.30429 0.30476 0.30753 0.31152 0.31330 Eigenvalues --- 0.32135 0.33648 0.33677 0.33739 0.33771 Eigenvalues --- 0.34180 0.34198 0.34225 0.34252 0.34255 Eigenvalues --- 0.34267 0.34271 0.34293 0.34298 0.34326 Eigenvalues --- 0.34361 0.34384 0.34387 0.34416 0.34446 Eigenvalues --- 0.34452 0.34504 0.34571 0.34651 0.35619 Eigenvalues --- 0.36559 0.36898 0.38054 0.39712 2.06588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.64803676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45009 -0.62412 0.12516 0.07536 -0.02648 Iteration 1 RMS(Cart)= 0.00398233 RMS(Int)= 0.00001701 Iteration 2 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47194 0.00005 0.00041 0.00028 0.00069 4.47263 R2 4.36594 -0.00001 -0.00006 -0.00005 -0.00011 4.36583 R3 3.86881 -0.00002 -0.00008 -0.00013 -0.00022 3.86859 R4 3.84386 -0.00001 -0.00023 -0.00013 -0.00036 3.84350 R5 4.02999 -0.00002 -0.00008 -0.00005 -0.00013 4.02986 R6 3.99519 0.00001 -0.00005 0.00002 -0.00003 3.99516 R7 2.07900 0.00000 0.00004 -0.00002 0.00002 2.07902 R8 2.08179 0.00001 0.00001 -0.00008 -0.00007 2.08172 R9 2.08071 0.00001 -0.00001 -0.00002 -0.00003 2.08068 R10 4.46461 0.00005 0.00136 0.00203 0.00338 4.46799 R11 4.65457 0.00000 0.00155 0.00078 0.00233 4.65690 R12 2.76168 0.00001 0.00003 0.00002 0.00004 2.76172 R13 2.74999 0.00005 -0.00005 0.00008 0.00002 2.75001 R14 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 R15 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R16 2.87041 0.00000 -0.00005 0.00001 -0.00005 2.87036 R17 2.06871 0.00000 0.00001 0.00001 0.00002 2.06873 R18 2.06895 0.00000 0.00001 0.00001 0.00001 2.06896 R19 2.06611 -0.00001 -0.00001 -0.00002 -0.00003 2.06609 R20 2.06996 -0.00001 0.00003 -0.00002 0.00001 2.06997 R21 2.06610 0.00000 -0.00001 0.00002 0.00001 2.06611 R22 2.87349 -0.00001 0.00001 -0.00003 -0.00002 2.87347 R23 2.06714 0.00000 0.00000 0.00001 0.00001 2.06716 R24 2.06964 0.00000 -0.00001 0.00001 0.00000 2.06964 R25 2.06461 0.00000 0.00001 -0.00001 0.00000 2.06461 R26 2.75234 0.00007 -0.00010 0.00016 0.00007 2.75241 R27 2.76642 -0.00001 -0.00004 -0.00004 -0.00008 2.76634 R28 2.06662 -0.00001 -0.00001 -0.00003 -0.00004 2.06658 R29 2.06971 0.00000 -0.00001 0.00001 -0.00001 2.06971 R30 2.87272 -0.00001 0.00002 -0.00001 0.00001 2.87273 R31 2.06117 0.00003 0.00000 -0.00001 -0.00002 2.06115 R32 2.06653 0.00000 0.00001 -0.00001 0.00000 2.06653 R33 2.86935 0.00003 0.00000 0.00006 0.00006 2.86941 R34 2.06895 0.00000 0.00001 -0.00001 0.00000 2.06895 R35 2.06662 0.00000 0.00000 0.00001 0.00000 2.06663 R36 2.06913 -0.00001 0.00000 -0.00002 -0.00002 2.06911 R37 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 R38 2.06595 0.00000 0.00001 -0.00001 0.00000 2.06595 R39 2.06744 -0.00001 0.00000 -0.00002 -0.00002 2.06742 R40 2.07818 -0.00001 0.00000 -0.00003 -0.00003 2.07815 R41 2.07738 0.00001 -0.00001 0.00002 0.00001 2.07740 R42 2.07774 0.00000 0.00001 -0.00001 0.00000 2.07775 A1 2.24645 0.00004 0.00025 0.00016 0.00040 2.24686 A2 1.83786 -0.00008 -0.00012 -0.00026 -0.00038 1.83748 A3 1.80197 0.00001 0.00009 0.00018 0.00027 1.80224 A4 1.80565 -0.00004 -0.00002 -0.00011 -0.00013 1.80552 A5 1.96115 -0.00002 -0.00041 -0.00052 -0.00094 1.96021 A6 1.74624 0.00009 0.00025 0.00076 0.00101 1.74725 A7 2.57123 -0.00007 0.00053 -0.00018 0.00034 2.57158 A8 1.92250 -0.00005 -0.00008 -0.00031 -0.00039 1.92211 A9 1.99695 0.00001 0.00025 0.00021 0.00045 1.99740 A10 2.00718 0.00005 -0.00004 0.00011 0.00007 2.00725 A11 1.83185 0.00002 -0.00009 0.00010 0.00001 1.83186 A12 1.83662 -0.00001 -0.00001 -0.00007 -0.00008 1.83654 A13 1.85391 -0.00003 -0.00005 -0.00005 -0.00010 1.85381 A14 1.65325 0.00001 0.00032 -0.00052 -0.00020 1.65305 A15 1.56063 0.00003 0.00022 0.00009 0.00030 1.56094 A16 2.13241 -0.00001 0.00000 0.00002 0.00001 2.13242 A17 2.13046 0.00005 0.00023 0.00024 0.00047 2.13093 A18 2.01086 -0.00003 -0.00008 -0.00017 -0.00025 2.01061 A19 1.88432 0.00001 -0.00008 -0.00006 -0.00015 1.88417 A20 1.83865 0.00001 0.00012 0.00015 0.00028 1.83893 A21 1.94705 -0.00002 -0.00007 -0.00008 -0.00015 1.94689 A22 1.90031 -0.00001 -0.00001 -0.00006 -0.00007 1.90024 A23 1.95849 0.00000 0.00000 -0.00003 -0.00003 1.95846 A24 1.93033 0.00001 0.00005 0.00008 0.00014 1.93047 A25 1.95906 -0.00002 -0.00007 -0.00017 -0.00025 1.95881 A26 1.90760 0.00001 0.00000 0.00010 0.00010 1.90770 A27 1.92652 -0.00001 -0.00005 -0.00006 -0.00011 1.92640 A28 1.88000 0.00000 0.00006 0.00002 0.00008 1.88008 A29 1.90664 0.00001 0.00013 0.00010 0.00023 1.90687 A30 1.88189 0.00000 -0.00006 0.00002 -0.00004 1.88185 A31 1.88471 -0.00001 0.00007 -0.00018 -0.00011 1.88460 A32 1.83357 0.00000 0.00010 0.00005 0.00014 1.83372 A33 1.96709 0.00000 -0.00013 -0.00007 -0.00020 1.96689 A34 1.88090 0.00000 -0.00001 0.00003 0.00002 1.88093 A35 1.95403 0.00001 0.00004 0.00007 0.00011 1.95414 A36 1.93748 0.00000 -0.00006 0.00010 0.00004 1.93752 A37 1.95309 0.00000 -0.00010 -0.00001 -0.00011 1.95299 A38 1.90379 0.00000 0.00010 0.00004 0.00014 1.90393 A39 1.93241 -0.00001 -0.00004 -0.00006 -0.00010 1.93232 A40 1.87714 0.00000 0.00005 0.00000 0.00005 1.87719 A41 1.90066 0.00000 -0.00007 0.00002 -0.00005 1.90062 A42 1.89510 0.00000 0.00006 0.00001 0.00007 1.89517 A43 2.10338 -0.00008 0.00049 0.00011 0.00060 2.10398 A44 2.15768 0.00018 -0.00022 0.00002 -0.00020 2.15748 A45 2.00404 -0.00010 0.00000 -0.00005 -0.00005 2.00399 A46 1.83695 -0.00002 0.00026 -0.00036 -0.00010 1.83685 A47 1.88049 0.00000 -0.00003 0.00017 0.00014 1.88063 A48 1.96129 0.00001 -0.00026 0.00016 -0.00010 1.96119 A49 1.87989 0.00000 0.00003 0.00002 0.00005 1.87993 A50 1.94131 0.00000 0.00007 -0.00016 -0.00010 1.94121 A51 1.95777 0.00000 -0.00004 0.00015 0.00011 1.95789 A52 1.85571 0.00007 0.00004 -0.00020 -0.00016 1.85556 A53 1.88051 0.00001 -0.00013 0.00024 0.00011 1.88062 A54 1.93854 -0.00005 0.00016 0.00002 0.00018 1.93872 A55 1.88368 -0.00006 0.00011 -0.00014 -0.00003 1.88365 A56 1.94309 0.00002 -0.00018 0.00005 -0.00014 1.94295 A57 1.95791 0.00002 0.00001 0.00002 0.00003 1.95794 A58 0.74631 -0.00001 -0.00027 -0.00026 -0.00053 0.74578 A59 2.49036 -0.00005 -0.00041 -0.00033 -0.00074 2.48962 A60 2.55752 0.00000 0.00060 0.00022 0.00082 2.55833 A61 1.90854 0.00000 -0.00008 0.00001 -0.00007 1.90846 A62 1.92832 -0.00001 -0.00005 0.00003 -0.00002 1.92831 A63 1.95564 0.00000 0.00016 -0.00008 0.00008 1.95572 A64 1.88413 0.00001 -0.00008 0.00006 -0.00003 1.88410 A65 1.88152 0.00000 -0.00002 0.00001 -0.00001 1.88151 A66 1.90377 0.00000 0.00007 -0.00003 0.00004 1.90381 A67 1.90603 0.00000 0.00008 0.00002 0.00011 1.90613 A68 1.93111 0.00000 -0.00006 -0.00003 -0.00009 1.93102 A69 1.95029 0.00001 -0.00007 0.00005 -0.00002 1.95027 A70 1.89690 0.00000 -0.00006 0.00002 -0.00004 1.89686 A71 1.88001 -0.00001 0.00007 -0.00007 0.00000 1.88000 A72 1.89811 0.00000 0.00004 0.00001 0.00005 1.89816 A73 1.96568 -0.00005 0.00019 -0.00019 -0.00001 1.96567 A74 1.97145 0.00002 -0.00033 0.00008 -0.00025 1.97120 A75 1.96480 0.00003 0.00011 0.00012 0.00022 1.96502 A76 1.85328 0.00001 0.00014 0.00000 0.00015 1.85343 A77 1.84572 0.00002 -0.00016 0.00020 0.00004 1.84576 A78 1.85308 -0.00003 0.00006 -0.00020 -0.00015 1.85293 D1 2.15239 -0.00002 0.00110 0.00031 0.00141 2.15380 D2 -0.83476 -0.00001 -0.00010 -0.00039 -0.00049 -0.83525 D3 -0.23990 0.00000 0.00089 0.00036 0.00125 -0.23865 D4 3.05614 0.00001 -0.00031 -0.00035 -0.00066 3.05548 D5 -2.26603 0.00001 0.00125 0.00069 0.00194 -2.26410 D6 1.03000 0.00001 0.00005 -0.00002 0.00004 1.03003 D7 2.94845 -0.00007 -0.00026 0.00002 -0.00024 2.94822 D8 -0.40696 -0.00006 0.00129 0.00046 0.00175 -0.40521 D9 -0.85048 -0.00002 -0.00020 -0.00006 -0.00026 -0.85075 D10 2.07729 -0.00001 0.00135 0.00037 0.00172 2.07901 D11 1.05502 -0.00002 -0.00023 0.00002 -0.00022 1.05480 D12 -2.30039 -0.00001 0.00132 0.00045 0.00177 -2.29863 D13 -0.43049 0.00001 0.00278 0.00120 0.00399 -0.42651 D14 1.62792 0.00000 0.00277 0.00125 0.00402 1.63194 D15 -2.50184 0.00002 0.00288 0.00145 0.00433 -2.49751 D16 -2.05443 0.00001 -0.01225 -0.00129 -0.01354 -2.06797 D17 0.04515 0.00001 -0.01216 -0.00137 -0.01353 0.03162 D18 2.14383 0.00000 -0.01224 -0.00150 -0.01374 2.13008 D19 1.35246 0.00008 0.00024 -0.00028 -0.00004 1.35242 D20 -2.82139 0.00003 0.00022 -0.00047 -0.00025 -2.82164 D21 -0.88135 0.00002 0.00015 -0.00053 -0.00038 -0.88173 D22 -1.39819 -0.00004 -0.00045 0.00052 0.00007 -1.39812 D23 2.76626 0.00000 -0.00033 0.00090 0.00057 2.76683 D24 0.82956 -0.00001 -0.00020 0.00084 0.00064 0.83019 D25 0.50958 0.00000 -0.00009 0.00031 0.00022 0.50980 D26 2.73412 0.00002 0.00085 0.00058 0.00143 2.73555 D27 -0.50800 0.00000 0.00010 -0.00032 -0.00022 -0.50822 D28 -2.58906 0.00010 0.00139 0.00068 0.00207 -2.58700 D29 -2.34709 -0.00001 -0.00295 -0.00233 -0.00529 -2.35238 D30 -0.31878 -0.00001 -0.00294 -0.00235 -0.00529 -0.32407 D31 1.77645 -0.00001 -0.00284 -0.00220 -0.00504 1.77140 D32 0.64991 -0.00001 -0.00181 -0.00164 -0.00345 0.64647 D33 2.67822 -0.00001 -0.00180 -0.00166 -0.00345 2.67477 D34 -1.50974 -0.00001 -0.00170 -0.00150 -0.00320 -1.51294 D35 -2.52867 0.00000 0.00015 0.00039 0.00054 -2.52814 D36 -0.52491 -0.00001 0.00022 0.00037 0.00059 -0.52432 D37 1.58691 -0.00001 0.00013 0.00048 0.00061 1.58752 D38 0.75733 0.00000 -0.00097 -0.00028 -0.00126 0.75608 D39 2.76110 0.00000 -0.00090 -0.00030 -0.00121 2.75989 D40 -1.41027 -0.00001 -0.00099 -0.00019 -0.00118 -1.41145 D41 1.03190 0.00000 -0.00006 -0.00050 -0.00056 1.03134 D42 3.11657 0.00000 -0.00003 -0.00051 -0.00054 3.11603 D43 -1.09964 0.00000 -0.00013 -0.00046 -0.00060 -1.10024 D44 -1.08519 0.00000 0.00011 -0.00034 -0.00024 -1.08543 D45 0.99948 0.00000 0.00013 -0.00036 -0.00022 0.99926 D46 3.06646 0.00000 0.00003 -0.00030 -0.00028 3.06618 D47 3.07227 0.00000 0.00008 -0.00030 -0.00022 3.07204 D48 -1.12624 0.00000 0.00011 -0.00032 -0.00021 -1.12645 D49 0.94073 0.00000 0.00001 -0.00027 -0.00026 0.94047 D50 1.09498 0.00000 -0.00064 0.00006 -0.00058 1.09440 D51 -3.11333 0.00000 -0.00058 0.00008 -0.00049 -3.11382 D52 -1.02894 0.00000 -0.00046 0.00008 -0.00038 -1.02932 D53 -1.03394 0.00001 -0.00067 0.00030 -0.00038 -1.03432 D54 1.04093 0.00001 -0.00061 0.00032 -0.00029 1.04065 D55 3.12532 0.00000 -0.00049 0.00032 -0.00017 3.12515 D56 -3.13678 0.00000 -0.00065 0.00014 -0.00051 -3.13729 D57 -1.06191 0.00000 -0.00058 0.00016 -0.00042 -1.06233 D58 1.02248 0.00000 -0.00047 0.00016 -0.00030 1.02218 D59 -0.63147 0.00002 0.00084 0.00003 0.00086 -0.63060 D60 -2.63381 0.00002 0.00069 0.00010 0.00080 -2.63302 D61 1.48393 0.00001 0.00094 -0.00031 0.00062 1.48455 D62 2.70605 -0.00002 -0.00055 -0.00038 -0.00093 2.70512 D63 0.70371 -0.00002 -0.00069 -0.00030 -0.00099 0.70271 D64 -1.46173 -0.00002 -0.00045 -0.00072 -0.00117 -1.46290 D65 -0.34610 -0.00008 -0.00060 -0.00053 -0.00113 -0.34724 D66 -2.36193 -0.00004 -0.00069 -0.00039 -0.00108 -2.36300 D67 1.77041 -0.00003 -0.00071 -0.00059 -0.00130 1.76912 D68 2.59269 -0.00007 0.00092 -0.00010 0.00082 2.59351 D69 0.57686 -0.00003 0.00083 0.00005 0.00088 0.57774 D70 -1.57398 -0.00003 0.00081 -0.00016 0.00066 -1.57332 D71 -3.11753 0.00000 0.00036 0.00007 0.00043 -3.11710 D72 -1.03031 0.00001 0.00030 0.00008 0.00039 -1.02992 D73 1.08750 0.00001 0.00026 0.00011 0.00037 1.08787 D74 -1.06305 -0.00001 0.00056 -0.00039 0.00017 -1.06288 D75 1.02417 -0.00001 0.00050 -0.00037 0.00013 1.02429 D76 -3.14121 0.00000 0.00046 -0.00035 0.00011 -3.14109 D77 1.04374 0.00000 0.00062 -0.00038 0.00024 1.04398 D78 3.13096 0.00000 0.00056 -0.00036 0.00020 3.13115 D79 -1.03442 0.00000 0.00052 -0.00034 0.00018 -1.03423 D80 -2.71307 0.00002 -0.00207 -0.00048 -0.00256 -2.71563 D81 -1.35543 -0.00006 -0.00253 -0.00122 -0.00375 -1.35918 D82 -0.69939 0.00003 -0.00215 -0.00037 -0.00252 -0.70191 D83 0.65824 -0.00005 -0.00261 -0.00111 -0.00371 0.65453 D84 1.45652 0.00002 -0.00219 -0.00041 -0.00259 1.45392 D85 2.81415 -0.00006 -0.00264 -0.00114 -0.00379 2.81037 D86 3.12749 -0.00003 -0.00005 0.00012 0.00007 3.12756 D87 -1.08431 -0.00003 -0.00024 0.00022 -0.00002 -1.08433 D88 1.04246 -0.00003 -0.00008 0.00015 0.00007 1.04253 D89 -1.09127 0.00004 -0.00002 -0.00009 -0.00010 -1.09138 D90 0.98011 0.00004 -0.00020 0.00001 -0.00019 0.97992 D91 3.10688 0.00004 -0.00004 -0.00006 -0.00010 3.10678 D92 1.02176 -0.00001 0.00000 -0.00022 -0.00022 1.02154 D93 3.09314 -0.00001 -0.00018 -0.00012 -0.00031 3.09284 D94 -1.06328 -0.00001 -0.00002 -0.00019 -0.00021 -1.06349 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.024053 0.001800 NO RMS Displacement 0.003983 0.001200 NO Predicted change in Energy=-6.007339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.471015 -0.288397 0.894756 2 12 0 3.825721 -0.460392 -0.213452 3 17 0 1.299394 -1.128152 -0.432746 4 17 0 -0.743040 -0.409233 3.185798 5 6 0 3.761986 1.489690 0.647203 6 1 0 4.731600 1.732556 1.106808 7 1 0 3.578551 2.300944 -0.075110 8 1 0 3.020457 1.619854 1.450630 9 8 0 -2.162437 -1.182732 0.166634 10 6 0 -3.052627 -1.971863 1.015541 11 1 0 -3.303558 -2.891040 0.478427 12 1 0 -2.460929 -2.227736 1.895784 13 6 0 -4.288574 -1.183384 1.412893 14 1 0 -4.865873 -0.852357 0.543661 15 1 0 -4.940203 -1.815836 2.024510 16 1 0 -4.008410 -0.313039 2.012367 17 6 0 -2.459124 -1.232241 -1.257186 18 1 0 -3.544030 -1.143868 -1.379778 19 1 0 -2.001695 -0.331024 -1.674271 20 6 0 -1.910965 -2.482155 -1.927551 21 1 0 -2.362478 -3.393038 -1.523785 22 1 0 -2.141871 -2.445269 -2.997504 23 1 0 -0.826689 -2.541314 -1.807159 24 8 0 -0.731543 1.599655 0.184750 25 6 0 -1.894830 2.383842 0.576211 26 1 0 -2.715437 1.664578 0.648329 27 1 0 -2.125584 3.071448 -0.244461 28 6 0 0.310072 2.353054 -0.515524 29 1 0 1.258184 1.882762 -0.251769 30 1 0 0.314778 3.369437 -0.112017 31 6 0 0.082688 2.333279 -2.016698 32 1 0 0.867671 2.915509 -2.510146 33 1 0 0.132382 1.309439 -2.397842 34 1 0 -0.882258 2.771299 -2.292161 35 6 0 -1.684515 3.112687 1.893599 36 1 0 -2.595734 3.663492 2.150258 37 1 0 -1.466555 2.402991 2.696110 38 1 0 -0.865355 3.835137 1.830780 39 6 0 5.012520 -2.006854 -1.031734 40 1 0 4.755742 -2.228773 -2.077762 41 1 0 6.086657 -1.773118 -1.022686 42 1 0 4.901339 -2.956632 -0.489099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.440681 0.000000 3 Cl 2.366812 2.622274 0.000000 4 Cl 2.310297 5.694831 4.216900 0.000000 5 C 4.597953 2.132512 3.752832 5.508688 0.000000 6 H 5.585375 2.715276 4.725877 6.235475 1.100169 7 H 4.903500 2.775825 4.132936 6.054315 1.101597 8 H 4.017561 2.782992 3.749761 4.614317 1.101047 9 O 2.047171 6.043532 3.513761 3.424667 6.517023 10 C 3.084374 7.148890 4.663633 3.533556 7.652253 11 H 3.869158 7.563952 5.012502 4.477218 8.315119 12 H 2.953448 6.862533 4.557540 2.814646 7.355467 13 C 3.955152 8.307195 5.885136 4.038974 8.517225 14 H 4.444784 8.733308 6.248197 4.916808 8.940686 15 H 4.856238 9.148066 6.741186 4.576385 9.410184 16 H 3.709829 8.145526 5.900490 3.471143 8.092748 17 C 3.078031 6.417508 3.849285 4.833466 7.052505 18 H 3.917749 7.492709 4.935167 5.406452 8.026342 19 H 2.990769 6.009118 3.615796 5.021016 6.474895 20 C 3.853758 6.319433 3.791329 5.639805 7.388321 21 H 4.366437 6.972172 4.441777 5.805673 8.127932 22 H 4.753267 6.877705 4.489441 6.658483 7.976423 23 H 3.535886 5.339949 2.899356 5.429769 6.582464 24 O 2.033894 5.017071 3.456434 3.611379 4.518601 25 C 3.044599 6.437230 4.853366 3.992222 5.727488 26 H 2.985343 6.931443 5.008686 3.824892 6.479784 27 H 3.914585 6.920469 5.422414 5.078706 6.161210 28 C 3.094551 4.512927 3.620001 4.736988 3.743400 29 H 3.003095 3.476217 3.016630 4.590752 2.689179 30 H 3.874379 5.196594 4.615262 5.125711 3.999138 31 C 3.956809 5.006654 3.996346 5.938785 4.620091 32 H 4.863173 5.041980 4.566527 6.789115 4.514296 33 H 3.709227 4.641617 3.341462 5.907388 4.741182 34 H 4.437038 6.076999 4.839706 6.335866 5.643703 35 C 3.746684 6.897047 5.683336 3.867826 5.818247 36 H 4.659200 7.989282 6.693563 4.592593 6.885143 37 H 3.388148 6.683764 5.468929 2.944804 5.689445 38 H 4.246785 6.681066 5.868895 4.457097 5.321115 39 C 6.060826 2.114148 3.862409 7.312075 4.075351 40 H 6.318220 2.732721 3.982936 7.826391 4.715925 41 H 6.991712 2.736776 4.866405 8.137339 4.340339 42 H 6.156031 2.732060 4.039867 7.200912 4.728540 6 7 8 9 10 6 H 0.000000 7 H 1.746287 0.000000 8 H 1.748978 1.761600 0.000000 9 O 7.543910 6.719627 6.030384 0.000000 10 C 8.621208 7.963599 7.069093 1.461441 0.000000 11 H 9.291731 8.638665 7.828571 2.077905 1.093776 12 H 8.248568 7.801839 6.711759 2.042326 1.091057 13 C 9.484721 8.731916 7.828251 2.464471 1.518931 14 H 9.955421 9.035181 8.314363 2.749521 2.182619 15 H 10.342970 9.691514 8.689385 3.401250 2.145997 16 H 9.021767 8.291710 7.311402 2.751493 2.158443 17 C 8.129268 7.094662 6.744815 1.455245 2.462636 18 H 9.107304 8.018732 7.664324 2.074053 2.581590 19 H 7.571659 6.373674 6.228398 2.034742 3.321430 20 C 8.431773 7.512947 7.249656 2.477367 3.197747 21 H 9.138801 8.355592 7.934244 2.789800 2.990689 22 H 9.030183 7.986874 7.934781 3.406786 4.142236 23 H 7.592875 6.771529 6.536746 2.743324 3.639603 24 O 5.542002 4.374499 3.959844 3.128812 4.339744 25 C 6.679467 5.512621 5.050578 3.599974 4.528318 26 H 7.461446 6.367308 5.791905 2.940240 3.670456 27 H 7.116146 5.758430 5.609118 4.274155 5.280340 28 C 4.750462 3.298429 3.427759 4.368114 5.688304 29 H 3.732682 2.364358 2.464323 4.612262 5.920075 30 H 4.865514 3.434422 3.581006 5.190037 6.414069 31 C 5.632898 3.998983 4.600198 4.708488 6.128533 32 H 5.423253 3.695397 4.690517 5.756933 7.189270 33 H 5.797793 4.272499 4.821625 4.248958 5.706348 34 H 6.644349 5.003535 5.528607 4.828964 6.176486 35 C 6.609866 5.677552 4.955959 4.654185 5.338104 36 H 7.648995 6.703029 6.017270 5.254369 5.766589 37 H 6.433699 5.757010 4.722055 4.442962 4.947653 38 H 6.022531 5.072915 4.489045 5.443419 6.258596 39 C 4.316882 4.639884 4.825294 7.320879 8.321007 40 H 5.082735 5.090651 5.502063 7.347974 8.402687 41 H 4.319801 4.877139 5.199148 8.355274 9.365916 42 H 4.956230 5.437211 5.314555 7.312568 8.154710 11 12 13 14 15 11 H 0.000000 12 H 1.777329 0.000000 13 C 2.181644 2.159662 0.000000 14 H 2.569302 3.082801 1.094723 0.000000 15 H 2.495003 2.516551 1.094847 1.768256 0.000000 16 H 3.081538 2.464620 1.093326 1.784154 1.768271 17 C 2.545002 3.306393 3.237066 3.029820 4.155221 18 H 2.561905 3.616239 2.890487 2.351992 3.740322 19 H 3.589239 4.068625 3.935342 3.659854 4.951815 20 C 2.809845 3.871058 4.300976 4.182657 5.023848 21 H 2.268587 3.614011 4.149276 4.122667 4.660754 22 H 3.691927 4.908502 5.064809 4.743144 5.783379 23 H 3.388376 4.059663 4.919081 4.969300 5.668245 24 O 5.183420 4.535123 4.680397 4.820152 5.723907 25 C 5.460627 4.829947 4.376659 4.393306 5.386015 26 H 4.596565 4.095245 3.342186 3.312143 4.353934 27 H 6.120576 5.724898 5.052618 4.850419 6.079132 28 C 6.445679 5.871668 6.113324 6.179558 7.169156 29 H 6.643181 5.944744 6.552776 6.754085 7.568425 30 H 7.254967 6.562329 6.651645 6.715103 7.685481 31 C 6.707147 6.525363 6.575481 6.418097 7.666547 32 H 7.748982 7.546176 7.666682 7.509732 8.756718 33 H 6.141875 6.137760 6.346709 6.189375 7.419949 34 H 6.752847 6.709802 6.400776 6.086211 7.492821 35 C 6.377205 5.396567 5.046626 5.259748 5.908213 36 H 6.801318 5.898262 5.186677 5.303543 5.961156 37 H 6.026563 4.803429 4.740519 5.175489 5.505976 38 H 7.281151 6.269650 6.089221 6.295508 6.969606 39 C 8.498207 8.029421 9.652184 10.069627 10.413155 40 H 8.480862 8.238290 9.750752 10.066870 10.536152 41 H 9.574927 9.043527 10.673577 11.102215 11.440230 42 H 8.262007 7.773156 9.550732 10.044552 10.221330 16 17 18 19 20 16 H 0.000000 17 C 3.732988 0.000000 18 H 3.523148 1.095381 0.000000 19 H 4.197444 1.093341 1.768118 0.000000 20 C 4.962590 1.520576 2.181277 2.167890 0.000000 21 H 4.969895 2.179325 2.544714 3.086866 1.093892 22 H 5.755796 2.144946 2.505341 2.498125 1.095206 23 H 5.447691 2.163559 3.085361 2.506727 1.092542 24 O 4.211466 3.617092 4.229037 2.965934 4.744894 25 C 3.715230 4.093388 4.357808 3.527972 5.472386 26 H 2.728251 3.476816 3.561903 3.144253 4.947497 27 H 4.482529 4.433803 4.590188 3.692766 5.807010 28 C 5.669883 4.590517 5.275368 3.727095 5.505095 29 H 6.138800 4.953028 5.787414 4.189412 5.648385 30 H 6.063299 5.493759 6.071865 4.636819 6.518529 31 C 6.322456 4.444165 5.064514 3.400061 5.212581 32 H 7.392754 5.462719 6.100769 4.412700 6.098771 33 H 6.263269 3.804884 4.535546 2.787285 4.332739 34 H 6.149385 4.425609 4.821412 3.355494 5.365628 35 C 4.141280 5.422718 5.682522 4.968847 6.778991 36 H 4.222259 5.966367 6.039133 5.562019 7.407186 37 H 3.782242 5.461562 5.788694 5.182803 6.740949 38 H 5.207604 6.144425 6.501806 5.561794 7.424724 39 C 9.670199 7.515072 8.606999 7.240198 6.997360 40 H 9.859491 7.329441 8.399430 7.030449 6.673212 41 H 10.642075 8.566091 9.657827 8.241701 8.079819 42 H 9.624425 7.598678 8.683530 7.479995 6.978665 21 22 23 24 25 21 H 0.000000 22 H 1.766007 0.000000 23 H 1.778871 1.776471 0.000000 24 O 5.523226 5.336401 4.596126 0.000000 25 C 6.164496 6.012718 5.574813 1.456512 0.000000 26 H 5.515627 5.523760 5.223631 2.038371 1.093589 27 H 6.594116 6.165524 5.969276 2.072137 1.095241 28 C 6.416906 5.932634 5.188004 1.463883 2.460574 29 H 6.523901 6.150715 5.132094 2.056626 3.298200 30 H 7.408904 6.940603 6.254073 2.077254 2.515437 31 C 6.245999 5.361452 4.963117 2.459176 3.261336 32 H 7.155734 6.167074 5.756906 3.398738 4.176084 33 H 5.394589 4.430537 4.012110 2.738680 3.756184 34 H 6.385962 5.412645 5.334996 2.744185 3.066428 35 C 7.379878 7.417745 6.811696 2.473376 1.520184 36 H 7.959121 8.001400 7.569035 3.405562 2.146251 37 H 7.225243 7.508590 6.718260 2.737247 2.162813 38 H 8.108082 8.024046 7.341337 2.779335 2.177159 39 C 7.520253 7.432480 5.914668 6.890645 8.341173 40 H 7.234049 6.962030 5.597718 7.063010 8.517623 41 H 8.617605 8.488838 6.999991 7.702035 9.140072 42 H 7.350106 7.494024 5.892375 7.276207 8.708815 26 27 28 29 30 26 H 0.000000 27 H 1.767564 0.000000 28 C 3.313948 2.553818 0.000000 29 H 4.080127 3.586491 1.090714 0.000000 30 H 3.559055 2.462054 1.093560 1.766280 0.000000 31 C 3.921611 2.926121 1.518426 2.167886 2.180665 32 H 4.937555 3.757289 2.146110 2.513828 2.502551 33 H 4.185134 3.583313 2.159589 2.490333 3.082507 34 H 3.637562 2.414337 2.180142 3.087748 2.558064 35 C 2.170373 2.183471 3.218585 3.843799 2.843517 36 H 2.503153 2.511222 4.155400 4.877849 3.698031 37 H 2.509655 3.086764 3.670625 4.047818 3.463054 38 H 3.087446 2.545196 3.013858 3.557835 2.320355 39 C 8.719136 8.795538 6.433373 5.461914 7.198552 40 H 8.854844 8.877274 6.572496 5.698411 7.411226 41 H 9.596192 9.566419 7.116983 6.105238 7.783943 42 H 8.981348 9.261493 7.019487 6.062066 7.822907 31 32 33 34 35 31 C 0.000000 32 H 1.094843 0.000000 33 H 1.093612 1.769949 0.000000 34 H 1.094926 1.769340 1.782610 0.000000 35 C 4.361296 5.093672 4.996927 4.275599 0.000000 36 H 5.129028 5.854401 5.802533 4.844284 1.095254 37 H 4.961409 5.728559 5.449844 5.035861 1.093252 38 H 4.237623 4.763688 5.025521 4.258013 1.094031 39 C 6.641547 6.602660 6.056384 7.692062 8.922866 40 H 6.530963 6.462792 5.830682 7.538815 9.261739 41 H 7.341539 7.171720 6.844458 8.416001 9.631559 42 H 7.316838 7.405211 6.677246 8.337280 9.267543 36 37 38 39 40 36 H 0.000000 37 H 1.778163 0.000000 38 H 1.767976 1.778000 0.000000 39 C 10.008168 8.678823 8.767683 0.000000 40 H 10.326623 9.108242 9.145733 1.099707 0.000000 41 H 10.724188 9.397890 9.376847 1.099311 1.758448 42 H 10.344001 8.911857 9.206776 1.099497 1.753519 41 42 41 H 0.000000 42 H 1.757953 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 0.457315 -0.071298 -0.567279 2 12 0 -3.975345 -0.315771 -0.460513 3 17 0 -1.548052 -1.163211 0.055640 4 17 0 1.207906 0.477081 -2.682312 5 6 0 -3.743936 1.794718 -0.660251 6 1 0 -4.596151 2.218488 -1.212085 7 1 0 -3.722487 2.343327 0.294781 8 1 0 -2.850297 2.114201 -1.218500 9 8 0 1.962556 -1.237391 0.184643 10 6 0 3.017081 -1.789359 -0.663364 11 1 0 3.154869 -2.839338 -0.389677 12 1 0 2.626339 -1.738135 -1.680763 13 6 0 4.303920 -0.991255 -0.544088 14 1 0 4.682427 -0.966740 0.482824 15 1 0 5.074132 -1.450445 -1.172267 16 1 0 4.151049 0.032349 -0.896546 17 6 0 1.952119 -1.723868 1.556127 18 1 0 2.986055 -1.738606 1.917540 19 1 0 1.411063 -0.962002 2.123764 20 6 0 1.282868 -3.082508 1.691600 21 1 0 1.815390 -3.857196 1.132245 22 1 0 1.282319 -3.377909 2.746215 23 1 0 0.248893 -3.040610 1.341185 24 8 0 0.549715 1.503007 0.717146 25 6 0 1.764319 2.299469 0.825842 26 1 0 2.586302 1.587810 0.708278 27 1 0 1.812046 2.698311 1.844763 28 6 0 -0.621188 2.073724 1.385145 29 1 0 -1.489119 1.758339 0.804727 30 1 0 -0.547165 3.162539 1.315307 31 6 0 -0.715895 1.596658 2.823567 32 1 0 -1.591163 2.050708 3.299409 33 1 0 -0.838318 0.510507 2.859266 34 1 0 0.166226 1.876837 3.408566 35 6 0 1.832280 3.397006 -0.223802 36 1 0 2.773552 3.945572 -0.111275 37 1 0 1.793366 2.970983 -1.229878 38 1 0 1.013654 4.114377 -0.113643 39 6 0 -5.298129 -1.964092 -0.406654 40 1 0 -5.266654 -2.500609 0.552780 41 1 0 -6.347616 -1.676579 -0.562852 42 1 0 -5.068667 -2.715037 -1.176280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3628475 0.2116809 0.1881717 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 968.5081048776 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= 8706 LenP2D= 23369. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000023 0.000209 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977409185 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8706 LenP2D= 23369. 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 -0.000084443 0.000005847 0.000003413 2 12 -0.000006130 -0.000004047 -0.000002683 3 17 -0.000048620 -0.000016654 -0.000028441 4 17 -0.000007501 0.000005516 0.000003440 5 6 0.000008201 0.000017962 -0.000014909 6 1 -0.000002543 -0.000011054 -0.000000394 7 1 0.000026783 0.000026360 -0.000018929 8 1 0.000027602 0.000037466 -0.000034120 9 8 0.000030600 0.000023969 0.000040107 10 6 0.000012342 -0.000016090 0.000004216 11 1 -0.000002686 0.000001162 0.000012056 12 1 0.000004418 -0.000004522 0.000000848 13 6 -0.000004240 0.000010494 0.000022798 14 1 0.000005135 -0.000002271 -0.000003495 15 1 -0.000003543 0.000002486 -0.000001441 16 1 0.000003235 -0.000001888 -0.000002180 17 6 -0.000019340 -0.000040980 -0.000053362 18 1 0.000004120 -0.000002811 0.000013805 19 1 0.000000613 -0.000003051 0.000003937 20 6 -0.000001378 0.000002026 0.000024351 21 1 -0.000001748 -0.000001102 -0.000002332 22 1 0.000004481 -0.000003704 0.000003527 23 1 0.000001047 -0.000000519 0.000001828 24 8 0.000150563 -0.000017348 -0.000057678 25 6 -0.000059976 0.000025777 0.000050148 26 1 -0.000007203 -0.000006639 -0.000001604 27 1 0.000006900 -0.000007411 -0.000003189 28 6 0.000013447 0.000078117 -0.000071713 29 1 -0.000102165 -0.000108625 0.000153590 30 1 0.000005598 -0.000001545 -0.000001159 31 6 0.000013735 0.000003982 -0.000024758 32 1 -0.000007742 -0.000002887 -0.000002489 33 1 -0.000007565 -0.000002345 0.000003358 34 1 -0.000004479 -0.000006187 -0.000000549 35 6 0.000003102 -0.000014595 -0.000015610 36 1 0.000000454 0.000008941 -0.000017527 37 1 0.000000719 0.000008981 -0.000007557 38 1 0.000001778 0.000005443 -0.000001495 39 6 0.000018844 0.000011614 0.000001272 40 1 -0.000004791 0.000026445 0.000007679 41 1 0.000015686 -0.000027267 0.000006153 42 1 0.000016689 0.000000954 0.000011090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153590 RMS 0.000031146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218974 RMS 0.000034545 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 29 30 31 32 33 34 35 36 DE= -8.98D-07 DEPred=-6.01D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 2.92D-02 DXMaxT set to 1.02D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00026 0.00154 0.00214 0.00430 0.00466 Eigenvalues --- 0.00501 0.00511 0.00550 0.00576 0.00820 Eigenvalues --- 0.00912 0.00985 0.01049 0.01104 0.01298 Eigenvalues --- 0.01534 0.02196 0.02894 0.03829 0.04011 Eigenvalues --- 0.04387 0.04469 0.04789 0.05052 0.05356 Eigenvalues --- 0.05368 0.05407 0.05449 0.05516 0.05537 Eigenvalues --- 0.05557 0.05631 0.05828 0.05845 0.05859 Eigenvalues --- 0.05888 0.06099 0.07178 0.07934 0.08050 Eigenvalues --- 0.08497 0.09044 0.09298 0.09492 0.09727 Eigenvalues --- 0.10141 0.10807 0.11074 0.11159 0.11511 Eigenvalues --- 0.12785 0.12876 0.13009 0.13067 0.13452 Eigenvalues --- 0.13594 0.13960 0.14239 0.14716 0.15227 Eigenvalues --- 0.15782 0.15848 0.15979 0.15987 0.16000 Eigenvalues --- 0.16005 0.16014 0.16025 0.16049 0.16051 Eigenvalues --- 0.16120 0.16134 0.16334 0.16468 0.17308 Eigenvalues --- 0.20941 0.21338 0.22035 0.22270 0.22798 Eigenvalues --- 0.23893 0.24673 0.24985 0.26043 0.29659 Eigenvalues --- 0.30455 0.30474 0.30846 0.31083 0.31364 Eigenvalues --- 0.32327 0.33649 0.33688 0.33740 0.33784 Eigenvalues --- 0.34173 0.34197 0.34228 0.34253 0.34257 Eigenvalues --- 0.34268 0.34272 0.34288 0.34298 0.34326 Eigenvalues --- 0.34362 0.34386 0.34401 0.34428 0.34447 Eigenvalues --- 0.34453 0.34501 0.34572 0.34640 0.35203 Eigenvalues --- 0.36549 0.36897 0.38050 0.39763 2.04810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.81820536D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80412 -0.77889 -0.15323 0.06724 0.06076 Iteration 1 RMS(Cart)= 0.00317340 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47263 -0.00001 0.00086 -0.00017 0.00069 4.47331 R2 4.36583 0.00000 -0.00009 0.00004 -0.00006 4.36577 R3 3.86859 -0.00001 -0.00024 0.00000 -0.00024 3.86835 R4 3.84350 0.00001 -0.00039 0.00011 -0.00028 3.84322 R5 4.02986 -0.00001 -0.00010 0.00002 -0.00008 4.02978 R6 3.99516 0.00001 -0.00001 0.00003 0.00002 3.99518 R7 2.07902 0.00000 0.00002 0.00000 0.00002 2.07903 R8 2.08172 0.00003 -0.00007 0.00003 -0.00005 2.08167 R9 2.08068 0.00002 -0.00003 0.00001 -0.00002 2.08066 R10 4.46799 0.00004 0.00192 0.00217 0.00409 4.47208 R11 4.65690 0.00000 0.00145 -0.00001 0.00145 4.65834 R12 2.76172 0.00001 0.00004 0.00003 0.00007 2.76179 R13 2.75001 0.00004 0.00008 0.00002 0.00010 2.75011 R14 2.06694 0.00000 0.00000 -0.00001 -0.00001 2.06693 R15 2.06180 0.00000 0.00000 -0.00001 0.00000 2.06179 R16 2.87036 0.00001 -0.00004 0.00001 -0.00003 2.87033 R17 2.06873 0.00000 0.00001 0.00001 0.00003 2.06875 R18 2.06896 0.00000 0.00001 0.00000 0.00001 2.06897 R19 2.06609 0.00000 -0.00002 -0.00001 -0.00003 2.06605 R20 2.06997 0.00000 0.00000 0.00001 0.00001 2.06998 R21 2.06611 0.00000 0.00000 0.00000 0.00001 2.06612 R22 2.87347 -0.00001 -0.00003 -0.00004 -0.00007 2.87340 R23 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 R24 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R25 2.06461 0.00000 0.00000 0.00001 0.00000 2.06461 R26 2.75241 0.00005 0.00013 0.00005 0.00018 2.75258 R27 2.76634 0.00001 -0.00012 -0.00005 -0.00017 2.76617 R28 2.06658 0.00001 -0.00004 0.00004 0.00000 2.06658 R29 2.06971 -0.00001 -0.00001 -0.00002 -0.00003 2.06967 R30 2.87273 -0.00002 0.00000 -0.00009 -0.00009 2.87265 R31 2.06115 0.00004 -0.00001 0.00000 -0.00001 2.06114 R32 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 R33 2.86941 0.00001 0.00007 -0.00001 0.00006 2.86947 R34 2.06895 -0.00001 0.00000 -0.00001 -0.00001 2.06895 R35 2.06663 0.00000 0.00000 0.00000 0.00000 2.06662 R36 2.06911 0.00000 -0.00002 0.00001 -0.00001 2.06910 R37 2.06973 0.00000 0.00001 0.00000 0.00000 2.06973 R38 2.06595 -0.00001 0.00000 -0.00002 -0.00002 2.06592 R39 2.06742 0.00000 -0.00002 0.00003 0.00001 2.06743 R40 2.07815 -0.00001 -0.00002 -0.00002 -0.00004 2.07811 R41 2.07740 0.00001 0.00000 0.00004 0.00004 2.07744 R42 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07774 A1 2.24686 0.00005 0.00023 0.00044 0.00067 2.24752 A2 1.83748 -0.00008 -0.00025 -0.00028 -0.00054 1.83695 A3 1.80224 0.00000 0.00013 -0.00013 0.00000 1.80224 A4 1.80552 -0.00004 -0.00007 -0.00016 -0.00024 1.80529 A5 1.96021 0.00000 -0.00059 -0.00030 -0.00089 1.95933 A6 1.74725 0.00008 0.00076 0.00049 0.00125 1.74850 A7 2.57158 -0.00012 0.00013 -0.00039 -0.00027 2.57131 A8 1.92211 -0.00006 -0.00044 -0.00018 -0.00062 1.92149 A9 1.99740 0.00001 0.00038 0.00020 0.00058 1.99798 A10 2.00725 0.00007 0.00017 -0.00009 0.00008 2.00734 A11 1.83186 0.00002 0.00004 0.00003 0.00007 1.83193 A12 1.83654 0.00000 -0.00006 -0.00001 -0.00007 1.83647 A13 1.85381 -0.00003 -0.00013 0.00004 -0.00008 1.85373 A14 1.65305 0.00001 -0.00024 -0.00057 -0.00081 1.65224 A15 1.56094 0.00003 -0.00002 0.00050 0.00048 1.56142 A16 2.13242 -0.00002 0.00001 -0.00014 -0.00013 2.13229 A17 2.13093 0.00003 0.00034 0.00026 0.00060 2.13153 A18 2.01061 -0.00001 -0.00021 -0.00006 -0.00028 2.01034 A19 1.88417 0.00001 -0.00009 -0.00002 -0.00011 1.88406 A20 1.83893 0.00001 0.00020 0.00009 0.00030 1.83923 A21 1.94689 -0.00002 -0.00013 -0.00009 -0.00023 1.94667 A22 1.90024 -0.00001 -0.00006 -0.00002 -0.00007 1.90016 A23 1.95846 0.00000 -0.00003 0.00002 -0.00001 1.95845 A24 1.93047 0.00001 0.00012 0.00002 0.00014 1.93060 A25 1.95881 -0.00001 -0.00019 -0.00011 -0.00030 1.95851 A26 1.90770 0.00001 0.00007 0.00008 0.00016 1.90786 A27 1.92640 0.00000 -0.00008 -0.00007 -0.00015 1.92625 A28 1.88008 0.00000 0.00006 0.00001 0.00008 1.88015 A29 1.90687 0.00001 0.00017 0.00005 0.00022 1.90709 A30 1.88185 0.00000 -0.00003 0.00005 0.00002 1.88187 A31 1.88460 -0.00001 -0.00010 0.00000 -0.00011 1.88450 A32 1.83372 -0.00001 0.00007 -0.00001 0.00006 1.83378 A33 1.96689 0.00001 -0.00014 -0.00003 -0.00017 1.96672 A34 1.88093 0.00000 0.00004 0.00000 0.00004 1.88096 A35 1.95414 0.00001 0.00011 0.00006 0.00016 1.95430 A36 1.93752 0.00000 0.00002 -0.00001 0.00001 1.93752 A37 1.95299 0.00001 -0.00006 0.00000 -0.00007 1.95292 A38 1.90393 0.00000 0.00009 -0.00001 0.00008 1.90401 A39 1.93232 0.00000 -0.00007 0.00000 -0.00007 1.93224 A40 1.87719 0.00000 0.00003 0.00001 0.00005 1.87723 A41 1.90062 0.00000 -0.00002 0.00001 -0.00001 1.90061 A42 1.89517 0.00000 0.00005 -0.00001 0.00003 1.89520 A43 2.10398 -0.00011 0.00021 -0.00003 0.00019 2.10417 A44 2.15748 0.00022 0.00004 0.00014 0.00018 2.15766 A45 2.00399 -0.00011 -0.00002 -0.00005 -0.00007 2.00392 A46 1.83685 0.00000 -0.00011 0.00025 0.00014 1.83699 A47 1.88063 -0.00001 0.00008 -0.00023 -0.00015 1.88048 A48 1.96119 0.00000 -0.00009 -0.00011 -0.00020 1.96099 A49 1.87993 0.00000 0.00007 0.00001 0.00008 1.88001 A50 1.94121 0.00000 -0.00003 0.00018 0.00015 1.94136 A51 1.95789 0.00000 0.00008 -0.00008 0.00000 1.95788 A52 1.85556 0.00011 -0.00015 -0.00001 -0.00017 1.85539 A53 1.88062 -0.00001 0.00011 -0.00011 0.00000 1.88062 A54 1.93872 -0.00006 0.00016 0.00003 0.00019 1.93890 A55 1.88365 -0.00007 -0.00003 -0.00001 -0.00004 1.88361 A56 1.94295 0.00002 -0.00013 0.00013 0.00000 1.94295 A57 1.95794 0.00003 0.00004 -0.00003 0.00000 1.95794 A58 0.74578 0.00000 -0.00034 -0.00014 -0.00048 0.74530 A59 2.48962 -0.00006 -0.00075 -0.00004 -0.00079 2.48883 A60 2.55833 0.00000 0.00080 -0.00042 0.00038 2.55872 A61 1.90846 0.00000 -0.00006 0.00004 -0.00003 1.90843 A62 1.92831 0.00000 -0.00005 0.00002 -0.00002 1.92829 A63 1.95572 -0.00001 0.00009 -0.00008 0.00001 1.95573 A64 1.88410 0.00000 0.00000 0.00003 0.00003 1.88413 A65 1.88151 0.00000 0.00000 0.00001 0.00000 1.88151 A66 1.90381 0.00000 0.00003 -0.00001 0.00001 1.90382 A67 1.90613 -0.00001 0.00006 -0.00007 -0.00001 1.90612 A68 1.93102 0.00000 -0.00003 -0.00002 -0.00004 1.93097 A69 1.95027 0.00001 -0.00002 -0.00001 -0.00003 1.95024 A70 1.89686 0.00001 -0.00005 0.00009 0.00005 1.89690 A71 1.88000 0.00000 -0.00002 0.00001 -0.00001 1.88000 A72 1.89816 0.00000 0.00005 0.00000 0.00005 1.89821 A73 1.96567 -0.00004 -0.00019 0.00007 -0.00012 1.96555 A74 1.97120 0.00004 -0.00012 -0.00004 -0.00017 1.97104 A75 1.96502 0.00001 0.00028 -0.00001 0.00027 1.96529 A76 1.85343 0.00000 0.00013 -0.00007 0.00006 1.85349 A77 1.84576 0.00002 0.00003 0.00010 0.00013 1.84588 A78 1.85293 -0.00003 -0.00013 -0.00004 -0.00017 1.85277 D1 2.15380 -0.00001 0.00076 0.00000 0.00077 2.15457 D2 -0.83525 -0.00001 -0.00033 -0.00046 -0.00079 -0.83604 D3 -0.23865 0.00001 0.00070 -0.00024 0.00046 -0.23819 D4 3.05548 0.00001 -0.00039 -0.00071 -0.00110 3.05438 D5 -2.26410 -0.00001 0.00109 -0.00004 0.00104 -2.26305 D6 1.03003 0.00000 0.00000 -0.00051 -0.00051 1.02952 D7 2.94822 -0.00008 -0.00065 0.00046 -0.00019 2.94803 D8 -0.40521 -0.00008 0.00075 0.00086 0.00161 -0.40360 D9 -0.85075 -0.00001 -0.00074 0.00068 -0.00006 -0.85081 D10 2.07901 -0.00002 0.00065 0.00109 0.00174 2.08075 D11 1.05480 -0.00002 -0.00065 0.00064 0.00000 1.05480 D12 -2.29863 -0.00002 0.00075 0.00105 0.00180 -2.29683 D13 -0.42651 0.00001 0.00279 0.00071 0.00350 -0.42301 D14 1.63194 0.00000 0.00278 0.00075 0.00353 1.63547 D15 -2.49751 0.00002 0.00307 0.00091 0.00398 -2.49353 D16 -2.06797 0.00001 -0.00981 0.00211 -0.00770 -2.07567 D17 0.03162 0.00001 -0.00987 0.00204 -0.00783 0.02379 D18 2.13008 0.00001 -0.00992 0.00195 -0.00797 2.12211 D19 1.35242 0.00010 -0.00021 0.00018 -0.00004 1.35239 D20 -2.82164 0.00004 -0.00051 0.00009 -0.00042 -2.82206 D21 -0.88173 0.00003 -0.00061 0.00011 -0.00050 -0.88223 D22 -1.39812 -0.00006 0.00018 0.00024 0.00042 -1.39770 D23 2.76683 -0.00001 0.00067 0.00053 0.00120 2.76803 D24 0.83019 -0.00002 0.00070 0.00048 0.00118 0.83137 D25 0.50980 0.00000 0.00033 0.00003 0.00036 0.51016 D26 2.73555 0.00002 0.00167 -0.00077 0.00090 2.73644 D27 -0.50822 0.00000 -0.00032 -0.00006 -0.00038 -0.50860 D28 -2.58700 0.00012 0.00177 0.00002 0.00178 -2.58521 D29 -2.35238 0.00000 -0.00366 -0.00176 -0.00542 -2.35780 D30 -0.32407 0.00000 -0.00367 -0.00174 -0.00541 -0.32948 D31 1.77140 0.00000 -0.00348 -0.00171 -0.00519 1.76622 D32 0.64647 -0.00001 -0.00259 -0.00130 -0.00389 0.64257 D33 2.67477 0.00000 -0.00260 -0.00128 -0.00388 2.67089 D34 -1.51294 0.00000 -0.00241 -0.00125 -0.00366 -1.51660 D35 -2.52814 0.00000 0.00016 0.00008 0.00024 -2.52790 D36 -0.52432 -0.00001 0.00020 0.00007 0.00027 -0.52405 D37 1.58752 -0.00001 0.00019 0.00003 0.00022 1.58775 D38 0.75608 0.00000 -0.00088 -0.00035 -0.00122 0.75485 D39 2.75989 0.00000 -0.00084 -0.00036 -0.00119 2.75870 D40 -1.41145 0.00000 -0.00084 -0.00040 -0.00124 -1.41269 D41 1.03134 0.00000 -0.00034 -0.00061 -0.00095 1.03039 D42 3.11603 0.00000 -0.00034 -0.00061 -0.00095 3.11508 D43 -1.10024 0.00000 -0.00037 -0.00055 -0.00092 -1.10116 D44 -1.08543 0.00000 -0.00011 -0.00053 -0.00064 -1.08607 D45 0.99926 0.00000 -0.00011 -0.00053 -0.00064 0.99862 D46 3.06618 0.00000 -0.00014 -0.00047 -0.00061 3.06557 D47 3.07204 0.00000 -0.00010 -0.00054 -0.00064 3.07141 D48 -1.12645 0.00000 -0.00009 -0.00054 -0.00063 -1.12709 D49 0.94047 0.00000 -0.00013 -0.00048 -0.00061 0.93986 D50 1.09440 0.00001 -0.00031 0.00026 -0.00005 1.09435 D51 -3.11382 0.00000 -0.00026 0.00027 0.00002 -3.11380 D52 -1.02932 0.00000 -0.00019 0.00025 0.00006 -1.02926 D53 -1.03432 0.00001 -0.00015 0.00025 0.00009 -1.03422 D54 1.04065 0.00000 -0.00010 0.00026 0.00016 1.04080 D55 3.12515 0.00000 -0.00003 0.00023 0.00020 3.12535 D56 -3.13729 0.00000 -0.00030 0.00022 -0.00007 -3.13736 D57 -1.06233 0.00000 -0.00024 0.00023 -0.00001 -1.06233 D58 1.02218 0.00000 -0.00017 0.00021 0.00004 1.02222 D59 -0.63060 0.00002 0.00083 0.00056 0.00138 -0.62922 D60 -2.63302 0.00002 0.00076 0.00053 0.00129 -2.63172 D61 1.48455 0.00003 0.00066 0.00087 0.00154 1.48609 D62 2.70512 -0.00002 -0.00046 0.00017 -0.00029 2.70483 D63 0.70271 -0.00002 -0.00052 0.00014 -0.00038 0.70233 D64 -1.46290 -0.00001 -0.00062 0.00048 -0.00014 -1.46304 D65 -0.34724 -0.00008 -0.00046 -0.00053 -0.00099 -0.34823 D66 -2.36300 -0.00004 -0.00040 -0.00046 -0.00086 -2.36387 D67 1.76912 -0.00003 -0.00062 -0.00036 -0.00099 1.76813 D68 2.59351 -0.00008 0.00089 -0.00015 0.00074 2.59425 D69 0.57774 -0.00005 0.00095 -0.00008 0.00087 0.57861 D70 -1.57332 -0.00003 0.00072 0.00002 0.00075 -1.57258 D71 -3.11710 -0.00001 0.00028 -0.00084 -0.00055 -3.11766 D72 -1.02992 -0.00001 0.00025 -0.00078 -0.00053 -1.03046 D73 1.08787 -0.00001 0.00027 -0.00079 -0.00052 1.08735 D74 -1.06288 0.00000 0.00006 -0.00047 -0.00041 -1.06330 D75 1.02429 0.00000 0.00003 -0.00041 -0.00039 1.02390 D76 -3.14109 0.00000 0.00005 -0.00043 -0.00038 -3.14147 D77 1.04398 0.00000 0.00018 -0.00040 -0.00022 1.04376 D78 3.13115 0.00000 0.00015 -0.00034 -0.00019 3.13096 D79 -1.03423 0.00000 0.00017 -0.00036 -0.00018 -1.03441 D80 -2.71563 0.00003 -0.00218 0.00031 -0.00188 -2.71750 D81 -1.35918 -0.00006 -0.00302 -0.00046 -0.00349 -1.36267 D82 -0.70191 0.00003 -0.00214 0.00016 -0.00198 -0.70389 D83 0.65453 -0.00005 -0.00298 -0.00061 -0.00359 0.65094 D84 1.45392 0.00003 -0.00220 0.00020 -0.00200 1.45192 D85 2.81037 -0.00006 -0.00304 -0.00057 -0.00361 2.80675 D86 3.12756 -0.00005 0.00015 -0.00021 -0.00006 3.12750 D87 -1.08433 -0.00004 0.00008 -0.00014 -0.00006 -1.08438 D88 1.04253 -0.00005 0.00015 -0.00020 -0.00005 1.04248 D89 -1.09138 0.00005 -0.00002 -0.00012 -0.00014 -1.09152 D90 0.97992 0.00006 -0.00009 -0.00005 -0.00014 0.97978 D91 3.10678 0.00005 -0.00003 -0.00011 -0.00014 3.10664 D92 1.02154 -0.00001 -0.00013 -0.00007 -0.00019 1.02134 D93 3.09284 0.00000 -0.00020 0.00001 -0.00019 3.09264 D94 -1.06349 -0.00001 -0.00014 -0.00005 -0.00019 -1.06368 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.016892 0.001800 NO RMS Displacement 0.003173 0.001200 NO Predicted change in Energy=-4.813188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.472327 -0.288511 0.894128 2 12 0 3.825872 -0.459906 -0.214250 3 17 0 1.299033 -1.127322 -0.433352 4 17 0 -0.746406 -0.409648 3.184880 5 6 0 3.763776 1.491146 0.644218 6 1 0 4.734182 1.733532 1.102421 7 1 0 3.579977 2.302054 -0.078353 8 1 0 3.023441 1.622491 1.448540 9 8 0 -2.162447 -1.184097 0.164877 10 6 0 -3.052875 -1.973356 1.013480 11 1 0 -3.307202 -2.890351 0.474246 12 1 0 -2.460235 -2.233337 1.891881 13 6 0 -4.286006 -1.182709 1.415184 14 1 0 -4.863372 -0.847307 0.547658 15 1 0 -4.938678 -1.815208 2.025645 16 1 0 -4.002374 -0.315193 2.017090 17 6 0 -2.459475 -1.233175 -1.258941 18 1 0 -3.544514 -1.145759 -1.381087 19 1 0 -2.003004 -0.331348 -1.675763 20 6 0 -1.910211 -2.482270 -1.929841 21 1 0 -2.360749 -3.393711 -1.526240 22 1 0 -2.141295 -2.445296 -2.999751 23 1 0 -0.825862 -2.540357 -1.809575 24 8 0 -0.732119 1.600155 0.185918 25 6 0 -1.895631 2.384295 0.577150 26 1 0 -2.716241 1.665040 0.649341 27 1 0 -2.126213 3.071725 -0.243694 28 6 0 0.309179 2.353534 -0.514662 29 1 0 1.257279 1.883009 -0.251302 30 1 0 0.314237 3.369826 -0.110906 31 6 0 0.081349 2.334173 -2.015804 32 1 0 0.866219 2.916512 -2.509295 33 1 0 0.130895 1.310428 -2.397214 34 1 0 -0.883652 2.772308 -2.290876 35 6 0 -1.685203 3.113423 1.894311 36 1 0 -2.596243 3.664663 2.150677 37 1 0 -1.467613 2.403851 2.697017 38 1 0 -0.865762 3.835548 1.831345 39 6 0 5.012136 -2.009076 -1.028197 40 1 0 4.752132 -2.236834 -2.072147 41 1 0 6.085943 -1.773588 -1.023990 42 1 0 4.904477 -2.956149 -0.480160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.442115 0.000000 3 Cl 2.367176 2.622663 0.000000 4 Cl 2.310268 5.697573 4.217876 0.000000 5 C 4.601543 2.132469 3.753996 5.514501 0.000000 6 H 5.589256 2.714741 4.726874 6.242332 1.100177 7 H 4.906925 2.776212 4.133927 6.059671 1.101573 8 H 4.022399 2.783010 3.751876 4.621278 1.101037 9 O 2.047044 6.043853 3.513253 3.424232 6.519725 10 C 3.084182 7.149476 4.663497 3.532698 7.655446 11 H 3.870709 7.567155 5.014918 4.478738 8.320164 12 H 2.954596 6.862652 4.556542 2.816895 7.359807 13 C 3.951612 8.305424 5.883266 4.032147 8.517211 14 H 4.439997 8.731182 6.246281 4.908756 8.938980 15 H 4.853806 9.147202 6.740096 4.571057 9.411324 16 H 3.704455 8.141330 5.896536 3.460344 8.090780 17 C 3.078449 6.418325 3.849569 4.833253 7.054983 18 H 3.917884 7.493630 4.935433 5.405490 8.029087 19 H 2.991513 6.010686 3.616713 5.021057 6.477619 20 C 3.854204 6.319482 3.791387 5.640086 7.389719 21 H 4.366530 6.971572 4.441276 5.805634 8.129116 22 H 4.753890 6.878071 4.489913 6.658771 7.977716 23 H 3.536355 5.339660 2.899282 5.430544 6.583228 24 O 2.033743 5.017894 3.456617 3.610164 4.520508 25 C 3.044694 6.438275 4.853704 3.990876 5.729843 26 H 2.985202 6.932562 5.009185 3.822765 6.482351 27 H 3.914226 6.921026 5.422203 5.077297 6.162677 28 C 3.094486 4.513626 3.619777 4.736670 3.744456 29 H 3.003173 3.476821 3.016120 4.591120 2.690360 30 H 3.874559 5.197029 4.614991 5.125582 3.999871 31 C 3.956354 5.007387 3.996106 5.938084 4.620247 32 H 4.862835 5.042517 4.566121 6.788780 4.513552 33 H 3.708559 4.642442 3.341246 5.906614 4.741391 34 H 4.436446 6.077763 4.839590 6.334634 5.644001 35 C 3.747611 6.898308 5.683977 3.867678 5.821159 36 H 4.660206 7.990526 6.694288 4.592546 6.887919 37 H 3.389664 6.685624 5.470167 2.945154 5.693369 38 H 4.247473 6.681826 5.869009 4.457352 5.323355 39 C 6.060941 2.114157 3.862443 7.312250 4.075160 40 H 6.315831 2.732620 3.980020 7.823609 4.717343 41 H 6.992534 2.736670 4.866315 8.139774 4.339800 42 H 6.157514 2.732275 4.043022 7.200671 4.726929 6 7 8 9 10 6 H 0.000000 7 H 1.746320 0.000000 8 H 1.748933 1.761517 0.000000 9 O 7.546857 6.722191 6.034746 0.000000 10 C 8.624801 7.966553 7.073967 1.461479 0.000000 11 H 9.297245 8.642897 7.835306 2.077854 1.093771 12 H 8.253420 7.806136 6.718234 2.042579 1.091055 13 C 9.485045 8.732005 7.829321 2.464300 1.518915 14 H 9.953971 9.033299 8.313441 2.748625 2.182401 15 H 10.344570 9.692582 8.691730 3.401208 2.146099 16 H 9.020051 8.290531 7.310263 2.751548 2.158306 17 C 8.131795 7.096944 6.748899 1.455297 2.462497 18 H 9.110156 8.021403 7.668640 2.074026 2.580810 19 H 7.574412 6.376222 6.232488 2.034836 3.321212 20 C 8.433005 7.513983 7.252823 2.477240 3.198095 21 H 9.139833 8.356455 7.937323 2.789551 2.991091 22 H 9.031202 7.987794 7.937801 3.406749 4.142431 23 H 7.593414 6.771816 6.539247 2.743057 3.640154 24 O 5.544206 4.376833 3.962189 3.130230 4.340593 25 C 6.682352 5.515318 5.053408 3.602024 4.529759 26 H 7.464501 6.370061 5.795211 2.942614 3.672036 27 H 7.118133 5.760238 5.610960 4.275542 5.281291 28 C 4.751843 3.300172 3.428674 4.368700 5.688639 29 H 3.734135 2.366524 2.465088 4.612469 5.920191 30 H 4.866779 3.436023 3.581178 5.191169 6.414927 31 C 5.633201 3.999393 4.600443 4.708313 6.128192 32 H 5.422645 3.694796 4.689622 5.756649 7.188884 33 H 5.797993 4.272775 4.822243 4.248103 5.705477 34 H 6.644817 5.004037 5.529077 4.828994 6.176215 35 C 6.613600 5.680831 4.959125 4.656971 5.340572 36 H 7.652662 6.706040 6.020324 5.257571 5.769661 37 H 6.438504 5.761181 4.726392 4.446111 4.950485 38 H 6.025710 5.075741 4.491109 5.445672 6.260649 39 C 4.315542 4.641026 4.824667 7.319745 8.319503 40 H 5.083504 5.094180 5.502545 7.343292 8.396943 41 H 4.318422 4.876982 5.198623 8.354451 9.365319 42 H 4.952441 5.437320 5.312450 7.314210 8.155752 11 12 13 14 15 11 H 0.000000 12 H 1.777276 0.000000 13 C 2.181620 2.159745 0.000000 14 H 2.569258 3.082707 1.094736 0.000000 15 H 2.494892 2.517023 1.094851 1.768318 0.000000 16 H 3.081408 2.464375 1.093308 1.784291 1.768271 17 C 2.543385 3.305753 3.238782 3.031734 4.156166 18 H 2.557769 3.615358 2.893149 2.355528 3.741347 19 H 3.587753 4.068748 3.935844 3.659442 4.951812 20 C 2.810293 3.869116 4.303772 4.187154 5.026177 21 H 2.269601 3.611083 4.152965 4.128964 4.664041 22 H 3.691351 4.906600 5.068093 4.748409 5.785929 23 H 3.390484 4.057859 4.920862 4.972369 5.670098 24 O 5.184480 4.537880 4.678199 4.815410 5.722276 25 C 5.461228 4.834234 4.374896 4.387665 5.384617 26 H 4.596900 4.099609 3.340712 3.306418 4.352651 27 H 6.120174 5.728520 5.051415 4.845316 6.077991 28 C 6.446277 5.873712 6.111060 6.174884 7.167397 29 H 6.644236 5.946214 6.550101 6.749469 7.566452 30 H 7.255828 6.565386 6.649569 6.710108 7.683915 31 C 6.706585 6.526240 6.573731 6.414313 7.664943 32 H 7.748459 7.546960 7.664893 7.505964 8.755095 33 H 6.141037 6.137472 6.345008 6.186339 7.418346 34 H 6.751682 6.711003 6.399458 6.082520 7.491388 35 C 6.379088 5.402640 5.044848 5.253723 5.907093 36 H 6.803241 5.905241 5.185871 5.297869 5.960840 37 H 6.029377 4.810100 4.738127 5.169231 5.504498 38 H 7.282861 6.275139 6.087213 6.289504 6.968317 39 C 8.499728 8.025801 9.649272 10.067705 10.410679 40 H 8.477267 8.229932 9.744773 10.062409 10.530027 41 H 9.577215 9.041617 10.671272 11.100251 11.438719 42 H 8.267218 7.770974 9.549995 10.045621 10.220984 16 17 18 19 20 16 H 0.000000 17 C 3.735720 0.000000 18 H 3.528042 1.095387 0.000000 19 H 4.199393 1.093343 1.768150 0.000000 20 C 4.965041 1.520538 2.181362 2.167864 0.000000 21 H 4.972664 2.179245 2.544732 3.086812 1.093893 22 H 5.759310 2.144970 2.505573 2.498169 1.095205 23 H 5.448390 2.163473 3.085382 2.506650 1.092543 24 O 4.209076 3.619272 4.231443 2.968452 4.746634 25 C 3.714704 4.095758 4.360594 3.530136 5.474365 26 H 2.728773 3.479529 3.565006 3.146487 4.949955 27 H 4.483563 4.435533 4.592647 3.694172 5.808323 28 C 5.667571 4.591719 5.276997 3.728664 5.505763 29 H 6.135279 4.953807 5.788529 4.190694 5.648553 30 H 6.061424 5.495370 6.074029 4.638650 6.519489 31 C 6.321406 4.444615 5.065538 3.400758 5.212661 32 H 7.391568 5.462923 6.101596 4.413141 6.098458 33 H 6.261999 3.804681 4.535857 2.787372 4.332333 34 H 6.149607 4.426286 4.822774 3.356187 5.366075 35 C 4.140020 5.425441 5.685587 4.971204 6.781338 36 H 4.223068 5.969340 6.042576 5.564322 7.409862 37 H 3.778957 5.464555 5.791734 5.185476 6.743730 38 H 5.205909 6.146685 6.504525 5.563824 7.426454 39 C 9.664596 7.515333 8.607330 7.241983 6.996840 40 H 9.851697 7.326384 8.396568 7.029926 6.668381 41 H 10.637163 8.565712 9.657505 8.242326 8.078446 42 H 9.619922 7.602823 8.687614 7.485476 6.983274 21 22 23 24 25 21 H 0.000000 22 H 1.766037 0.000000 23 H 1.778868 1.776491 0.000000 24 O 5.524728 5.338533 4.597240 0.000000 25 C 6.166517 6.014941 5.576115 1.456605 0.000000 26 H 5.518197 5.526419 5.225435 2.038556 1.093590 27 H 6.595589 6.167139 5.969788 2.072097 1.095223 28 C 6.417370 5.933739 5.187995 1.463794 2.460526 29 H 6.523754 6.151301 5.131653 2.056422 3.298252 30 H 7.409734 6.941953 6.254245 2.077186 2.515593 31 C 6.245973 5.362054 4.962521 2.459287 3.261038 32 H 7.155323 6.167226 5.755882 3.398772 4.175789 33 H 5.394053 4.430729 4.011141 2.738851 3.755907 34 H 6.386413 5.413646 5.334736 2.744343 3.065979 35 C 7.382366 7.420190 6.813404 2.473249 1.520139 36 H 7.962149 8.004092 7.571005 3.405500 2.146203 37 H 7.228093 7.511408 6.720597 2.737243 2.162734 38 H 8.109904 8.025925 7.342347 2.778898 2.177102 39 C 7.518292 7.432960 5.913970 6.891813 8.342427 40 H 7.226995 6.958680 5.592413 7.063876 8.518589 41 H 8.615316 8.487772 6.998438 7.702726 9.140961 42 H 7.353181 7.500148 5.897204 7.278377 8.710896 26 27 28 29 30 26 H 0.000000 27 H 1.767599 0.000000 28 C 3.313924 2.553499 0.000000 29 H 4.080139 3.586242 1.090709 0.000000 30 H 3.559223 2.462173 1.093570 1.766258 0.000000 31 C 3.921383 2.925352 1.518456 2.167909 2.180700 32 H 4.937325 3.756553 2.146112 2.513879 2.502489 33 H 4.184905 3.582507 2.159597 2.490287 3.082522 34 H 3.637211 2.413413 2.180174 3.087767 2.558171 35 C 2.170438 2.183414 3.218407 3.843928 2.843307 36 H 2.503377 2.511079 4.155065 4.877851 3.697645 37 H 2.509559 3.086680 3.670750 4.048321 3.463023 38 H 3.087476 2.545182 3.013403 3.557686 2.319834 39 C 8.720153 8.796932 6.435362 5.463592 7.200297 40 H 8.854813 8.878945 6.575490 5.701103 7.414582 41 H 9.597012 9.566893 7.117834 6.106041 7.784666 42 H 8.983680 9.264005 7.022157 6.063982 7.824616 31 32 33 34 35 31 C 0.000000 32 H 1.094839 0.000000 33 H 1.093610 1.769964 0.000000 34 H 1.094922 1.769337 1.782613 0.000000 35 C 4.360841 5.093160 4.996618 4.274884 0.000000 36 H 5.128281 5.853521 5.801984 4.843208 1.095254 37 H 4.961333 5.728462 5.449954 5.035460 1.093240 38 H 4.236945 4.762934 5.024964 4.257171 1.094035 39 C 6.644686 6.606338 6.059689 7.695214 8.923867 40 H 6.535556 6.469033 5.834772 7.543302 9.262684 41 H 7.342517 7.172775 6.845400 8.416973 9.632760 42 H 7.321767 7.410335 6.683252 8.342443 9.268317 36 37 38 39 40 36 H 0.000000 37 H 1.778183 0.000000 38 H 1.767976 1.778023 0.000000 39 C 10.009195 8.679764 8.768483 0.000000 40 H 10.327561 9.108574 9.147229 1.099686 0.000000 41 H 10.725364 9.399634 9.377715 1.099333 1.758489 42 H 10.344914 8.912216 9.206837 1.099492 1.753581 41 42 41 H 0.000000 42 H 1.757857 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 0.458074 -0.071756 -0.566791 2 12 0 -3.976084 -0.315137 -0.460036 3 17 0 -1.548353 -1.162364 0.056384 4 17 0 1.210721 0.475602 -2.681326 5 6 0 -3.746520 1.795657 -0.658222 6 1 0 -4.599746 2.218570 -1.209166 7 1 0 -3.724733 2.344040 0.296903 8 1 0 -2.853819 2.116387 -1.217239 9 8 0 1.961672 -1.239298 0.185824 10 6 0 3.016329 -1.791783 -0.661748 11 1 0 3.156858 -2.840462 -0.384509 12 1 0 2.624332 -1.745142 -1.678882 13 6 0 4.301402 -0.990268 -0.546584 14 1 0 4.680284 -0.960901 0.480077 15 1 0 5.072357 -1.450120 -1.173372 16 1 0 4.145788 0.031501 -0.903087 17 6 0 1.951483 -1.725089 1.557609 18 1 0 2.985640 -1.740644 1.918373 19 1 0 1.411482 -0.962440 2.125205 20 6 0 1.280889 -3.082944 1.693876 21 1 0 1.812360 -3.858331 1.134488 22 1 0 1.280467 -3.378033 2.748579 23 1 0 0.246822 -3.040024 1.343856 24 8 0 0.550264 1.503974 0.715662 25 6 0 1.765121 2.300206 0.824461 26 1 0 2.587050 1.588467 0.707004 27 1 0 1.812662 2.699052 1.843370 28 6 0 -0.620350 2.074828 1.383855 29 1 0 -1.488371 1.759069 0.803784 30 1 0 -0.546502 3.163628 1.313455 31 6 0 -0.714700 1.598458 2.822563 32 1 0 -1.589831 2.052785 3.298384 33 1 0 -0.837149 0.512329 2.858797 34 1 0 0.167573 1.878890 3.407205 35 6 0 1.833061 3.397722 -0.225141 36 1 0 2.774147 3.946552 -0.112342 37 1 0 1.794528 2.971643 -1.231196 38 1 0 1.014204 4.114864 -0.115173 39 6 0 -5.297586 -1.964637 -0.410603 40 1 0 -5.262559 -2.506090 0.545907 41 1 0 -6.347750 -1.676830 -0.561782 42 1 0 -5.070502 -2.711387 -1.184993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3627533 0.2116861 0.1881238 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 968.4533729490 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= 8706 LenP2D= 23368. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 0.000059 0.000096 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977409682 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8706 LenP2D= 23368. 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 -0.000036063 -0.000020117 -0.000017737 2 12 -0.000022122 -0.000030749 0.000017065 3 17 -0.000063699 0.000012864 0.000004635 4 17 -0.000001951 0.000003591 0.000008872 5 6 0.000004742 0.000021049 -0.000008804 6 1 -0.000001533 -0.000002367 -0.000002574 7 1 0.000027193 0.000026509 -0.000031725 8 1 0.000019476 0.000029059 -0.000031196 9 8 -0.000005884 0.000009750 0.000019116 10 6 0.000018273 -0.000021823 0.000007549 11 1 0.000004013 -0.000000721 0.000008856 12 1 0.000000853 0.000004422 0.000006177 13 6 -0.000002713 0.000002684 0.000014945 14 1 0.000001120 0.000000759 0.000000423 15 1 -0.000000703 0.000001187 -0.000001845 16 1 0.000001889 0.000003943 -0.000003315 17 6 0.000004632 -0.000011132 -0.000015909 18 1 0.000001520 -0.000003267 0.000009052 19 1 0.000000102 -0.000000492 -0.000000853 20 6 -0.000004935 -0.000004461 0.000018671 21 1 -0.000001134 -0.000003748 0.000000220 22 1 0.000002944 -0.000003484 0.000002381 23 1 -0.000000924 -0.000003610 0.000001452 24 8 0.000071939 -0.000018024 -0.000076004 25 6 -0.000000798 0.000015794 0.000031733 26 1 -0.000001185 -0.000006304 0.000003032 27 1 -0.000009262 -0.000003591 -0.000006542 28 6 0.000050312 0.000090728 -0.000070351 29 1 -0.000084588 -0.000102669 0.000141375 30 1 0.000003185 -0.000003522 -0.000007448 31 6 0.000012030 -0.000001466 -0.000004733 32 1 -0.000007049 -0.000004261 -0.000003559 33 1 -0.000007443 -0.000002484 -0.000000100 34 1 -0.000005910 -0.000005459 -0.000002581 35 6 -0.000014329 -0.000008671 -0.000002569 36 1 0.000000809 0.000008364 -0.000011779 37 1 0.000002022 0.000006099 -0.000004462 38 1 -0.000001747 0.000002614 -0.000001189 39 6 0.000041584 0.000035170 -0.000002409 40 1 -0.000000326 0.000012696 0.000000500 41 1 0.000006900 -0.000025647 -0.000000005 42 1 -0.000001239 0.000000788 0.000011636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141375 RMS 0.000026300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144975 RMS 0.000026315 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 29 30 31 32 33 34 35 36 37 DE= -4.96D-07 DEPred=-4.81D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.17D-02 DXMaxT set to 1.02D+00 ITU= 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00024 0.00166 0.00196 0.00437 0.00452 Eigenvalues --- 0.00497 0.00505 0.00544 0.00571 0.00776 Eigenvalues --- 0.00930 0.00981 0.01048 0.01104 0.01259 Eigenvalues --- 0.01544 0.02169 0.02720 0.03827 0.03994 Eigenvalues --- 0.04387 0.04486 0.04822 0.05055 0.05349 Eigenvalues --- 0.05371 0.05405 0.05468 0.05516 0.05537 Eigenvalues --- 0.05560 0.05639 0.05829 0.05842 0.05859 Eigenvalues --- 0.05880 0.06065 0.07136 0.07930 0.08044 Eigenvalues --- 0.08570 0.09065 0.09316 0.09490 0.09716 Eigenvalues --- 0.10176 0.10919 0.11069 0.11164 0.11513 Eigenvalues --- 0.12797 0.12885 0.13027 0.13064 0.13449 Eigenvalues --- 0.13606 0.13763 0.14231 0.14402 0.15390 Eigenvalues --- 0.15757 0.15846 0.15969 0.15982 0.15999 Eigenvalues --- 0.16009 0.16020 0.16023 0.16051 0.16057 Eigenvalues --- 0.16118 0.16140 0.16335 0.16419 0.17346 Eigenvalues --- 0.19351 0.21191 0.22076 0.22319 0.22785 Eigenvalues --- 0.23876 0.24644 0.24855 0.26109 0.29595 Eigenvalues --- 0.30417 0.30480 0.30775 0.31079 0.31284 Eigenvalues --- 0.32440 0.33648 0.33680 0.33741 0.33776 Eigenvalues --- 0.34177 0.34196 0.34229 0.34251 0.34259 Eigenvalues --- 0.34269 0.34271 0.34294 0.34309 0.34330 Eigenvalues --- 0.34367 0.34386 0.34400 0.34422 0.34450 Eigenvalues --- 0.34458 0.34502 0.34573 0.34628 0.35232 Eigenvalues --- 0.36543 0.36897 0.38075 0.39617 1.87246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.98823996D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71903 -0.43439 -0.58270 0.29033 0.00773 Iteration 1 RMS(Cart)= 0.00166044 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47331 -0.00005 0.00051 -0.00007 0.00044 4.47375 R2 4.36577 0.00001 -0.00002 0.00001 -0.00001 4.36576 R3 3.86835 -0.00001 -0.00020 -0.00003 -0.00023 3.86812 R4 3.84322 0.00001 -0.00015 -0.00003 -0.00019 3.84303 R5 4.02978 0.00000 -0.00003 0.00008 0.00004 4.02983 R6 3.99518 0.00001 0.00006 0.00000 0.00006 3.99524 R7 2.07903 0.00000 -0.00001 0.00003 0.00002 2.07905 R8 2.08167 0.00003 -0.00007 0.00002 -0.00006 2.08161 R9 2.08066 0.00002 -0.00002 0.00001 0.00000 2.08066 R10 4.47208 0.00003 0.00265 0.00011 0.00276 4.47484 R11 4.65834 0.00000 0.00033 -0.00049 -0.00016 4.65819 R12 2.76179 0.00000 0.00004 0.00003 0.00006 2.76186 R13 2.75011 0.00001 0.00016 -0.00001 0.00015 2.75026 R14 2.06693 0.00000 -0.00001 -0.00001 -0.00001 2.06692 R15 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 R16 2.87033 0.00001 0.00001 -0.00001 0.00000 2.87033 R17 2.06875 0.00000 0.00002 0.00001 0.00003 2.06878 R18 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R19 2.06605 0.00000 -0.00003 0.00000 -0.00002 2.06603 R20 2.06998 0.00000 -0.00002 0.00002 0.00000 2.06998 R21 2.06612 0.00000 0.00001 0.00000 0.00001 2.06613 R22 2.87340 0.00000 -0.00008 0.00000 -0.00008 2.87332 R23 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 R24 2.06964 0.00000 0.00001 0.00000 0.00001 2.06965 R25 2.06461 0.00000 0.00000 0.00000 -0.00001 2.06460 R26 2.75258 0.00003 0.00027 0.00000 0.00027 2.75286 R27 2.76617 0.00003 -0.00014 0.00002 -0.00012 2.76605 R28 2.06658 0.00001 0.00000 0.00000 0.00000 2.06659 R29 2.06967 0.00000 -0.00002 0.00000 -0.00001 2.06966 R30 2.87265 0.00000 -0.00009 0.00001 -0.00008 2.87257 R31 2.06114 0.00004 -0.00001 0.00001 0.00000 2.06114 R32 2.06655 0.00000 0.00000 0.00000 0.00001 2.06655 R33 2.86947 0.00000 0.00007 -0.00004 0.00002 2.86949 R34 2.06895 0.00000 -0.00002 0.00000 -0.00002 2.06893 R35 2.06662 0.00000 0.00000 0.00000 -0.00001 2.06662 R36 2.06910 0.00000 -0.00001 0.00001 0.00000 2.06911 R37 2.06973 0.00000 0.00000 0.00001 0.00001 2.06974 R38 2.06592 0.00000 -0.00003 0.00001 -0.00002 2.06590 R39 2.06743 0.00000 0.00000 0.00000 0.00000 2.06742 R40 2.07811 0.00000 -0.00004 0.00003 -0.00001 2.07809 R41 2.07744 0.00000 0.00004 -0.00002 0.00002 2.07746 R42 2.07774 0.00000 -0.00001 0.00000 -0.00001 2.07773 A1 2.24752 0.00003 0.00043 0.00011 0.00054 2.24806 A2 1.83695 -0.00004 -0.00042 -0.00008 -0.00050 1.83645 A3 1.80224 -0.00002 0.00001 -0.00036 -0.00035 1.80189 A4 1.80529 -0.00003 -0.00022 0.00008 -0.00014 1.80515 A5 1.95933 0.00001 -0.00059 0.00009 -0.00050 1.95882 A6 1.74850 0.00006 0.00100 0.00022 0.00123 1.74973 A7 2.57131 -0.00013 -0.00054 -0.00057 -0.00111 2.57020 A8 1.92149 -0.00005 -0.00048 -0.00044 -0.00092 1.92057 A9 1.99798 0.00001 0.00033 0.00025 0.00058 1.99855 A10 2.00734 0.00005 0.00011 0.00016 0.00027 2.00760 A11 1.83193 0.00001 0.00016 -0.00006 0.00010 1.83203 A12 1.83647 0.00000 -0.00004 0.00001 -0.00004 1.83643 A13 1.85373 -0.00002 -0.00009 0.00006 -0.00003 1.85370 A14 1.65224 0.00001 -0.00085 -0.00062 -0.00147 1.65076 A15 1.56142 0.00003 0.00028 -0.00030 -0.00003 1.56139 A16 2.13229 -0.00001 -0.00007 -0.00010 -0.00017 2.13211 A17 2.13153 0.00001 0.00036 0.00008 0.00044 2.13197 A18 2.01034 0.00000 -0.00022 0.00002 -0.00019 2.01015 A19 1.88406 0.00000 -0.00003 -0.00003 -0.00006 1.88400 A20 1.83923 0.00000 0.00018 0.00004 0.00022 1.83945 A21 1.94667 -0.00001 -0.00015 -0.00008 -0.00023 1.94644 A22 1.90016 0.00000 -0.00007 0.00002 -0.00004 1.90012 A23 1.95845 0.00000 -0.00001 0.00002 0.00001 1.95846 A24 1.93060 0.00000 0.00009 0.00002 0.00011 1.93072 A25 1.95851 0.00000 -0.00023 -0.00002 -0.00025 1.95826 A26 1.90786 0.00000 0.00014 0.00001 0.00015 1.90800 A27 1.92625 0.00000 -0.00010 -0.00002 -0.00011 1.92614 A28 1.88015 0.00000 0.00003 0.00001 0.00003 1.88019 A29 1.90709 0.00000 0.00012 0.00000 0.00012 1.90721 A30 1.88187 0.00000 0.00005 0.00002 0.00008 1.88195 A31 1.88450 -0.00001 -0.00016 -0.00001 -0.00017 1.88432 A32 1.83378 0.00000 -0.00001 0.00002 0.00001 1.83379 A33 1.96672 0.00001 -0.00006 0.00003 -0.00003 1.96668 A34 1.88096 0.00000 0.00005 0.00000 0.00005 1.88101 A35 1.95430 0.00000 0.00013 -0.00004 0.00009 1.95439 A36 1.93752 0.00000 0.00006 0.00000 0.00005 1.93758 A37 1.95292 0.00000 0.00001 0.00001 0.00002 1.95294 A38 1.90401 0.00000 0.00000 -0.00002 -0.00002 1.90399 A39 1.93224 0.00000 -0.00005 0.00002 -0.00003 1.93221 A40 1.87723 0.00000 0.00000 0.00001 0.00001 1.87724 A41 1.90061 0.00000 0.00004 0.00000 0.00004 1.90065 A42 1.89520 0.00000 -0.00001 -0.00001 -0.00002 1.89518 A43 2.10417 -0.00010 -0.00019 -0.00027 -0.00045 2.10372 A44 2.15766 0.00014 0.00031 0.00015 0.00046 2.15813 A45 2.00392 -0.00004 -0.00006 0.00014 0.00008 2.00400 A46 1.83699 -0.00001 -0.00012 -0.00002 -0.00014 1.83685 A47 1.88048 -0.00001 -0.00009 0.00005 -0.00004 1.88044 A48 1.96099 0.00002 0.00003 0.00000 0.00004 1.96102 A49 1.88001 0.00000 0.00006 -0.00003 0.00003 1.88004 A50 1.94136 -0.00001 0.00005 -0.00003 0.00003 1.94138 A51 1.95788 0.00000 0.00005 0.00003 0.00008 1.95796 A52 1.85539 0.00008 -0.00021 -0.00001 -0.00022 1.85517 A53 1.88062 0.00000 0.00014 -0.00002 0.00012 1.88074 A54 1.93890 -0.00006 0.00006 -0.00001 0.00005 1.93895 A55 1.88361 -0.00006 -0.00012 0.00007 -0.00005 1.88356 A56 1.94295 0.00002 0.00013 -0.00004 0.00009 1.94304 A57 1.95794 0.00002 -0.00001 0.00001 0.00000 1.95794 A58 0.74530 0.00000 -0.00027 0.00006 -0.00021 0.74509 A59 2.48883 -0.00005 -0.00057 -0.00061 -0.00117 2.48766 A60 2.55872 0.00000 0.00011 0.00049 0.00060 2.55932 A61 1.90843 0.00000 0.00003 -0.00001 0.00002 1.90846 A62 1.92829 0.00000 0.00001 -0.00003 -0.00002 1.92826 A63 1.95573 0.00000 -0.00010 0.00005 -0.00005 1.95568 A64 1.88413 0.00000 0.00009 0.00001 0.00009 1.88422 A65 1.88151 0.00000 0.00002 -0.00001 0.00001 1.88153 A66 1.90382 0.00000 -0.00004 -0.00001 -0.00005 1.90377 A67 1.90612 -0.00001 -0.00007 0.00002 -0.00005 1.90607 A68 1.93097 0.00000 0.00002 0.00004 0.00006 1.93103 A69 1.95024 0.00001 0.00003 -0.00005 -0.00002 1.95022 A70 1.89690 0.00000 0.00007 0.00000 0.00007 1.89698 A71 1.88000 0.00000 -0.00007 0.00001 -0.00006 1.87993 A72 1.89821 0.00000 0.00003 -0.00002 0.00001 1.89822 A73 1.96555 -0.00002 -0.00028 -0.00001 -0.00029 1.96526 A74 1.97104 0.00004 0.00013 0.00003 0.00015 1.97119 A75 1.96529 -0.00001 0.00016 0.00000 0.00016 1.96545 A76 1.85349 -0.00001 -0.00001 0.00000 -0.00001 1.85348 A77 1.84588 0.00001 0.00025 -0.00013 0.00012 1.84600 A78 1.85277 -0.00001 -0.00025 0.00011 -0.00014 1.85263 D1 2.15457 0.00000 -0.00012 0.00010 -0.00002 2.15455 D2 -0.83604 0.00000 -0.00074 0.00007 -0.00067 -0.83671 D3 -0.23819 0.00000 -0.00023 -0.00003 -0.00026 -0.23846 D4 3.05438 0.00001 -0.00085 -0.00006 -0.00091 3.05347 D5 -2.26305 -0.00002 0.00012 -0.00023 -0.00011 -2.26316 D6 1.02952 -0.00001 -0.00050 -0.00026 -0.00076 1.02876 D7 2.94803 -0.00005 0.00018 -0.00058 -0.00040 2.94762 D8 -0.40360 -0.00005 0.00060 -0.00046 0.00014 -0.40346 D9 -0.85081 -0.00002 0.00025 -0.00070 -0.00044 -0.85125 D10 2.08075 -0.00002 0.00067 -0.00057 0.00010 2.08085 D11 1.05480 -0.00002 0.00031 -0.00047 -0.00016 1.05464 D12 -2.29683 -0.00002 0.00073 -0.00034 0.00039 -2.29644 D13 -0.42301 0.00001 0.00176 0.00008 0.00184 -0.42117 D14 1.63547 -0.00001 0.00184 -0.00015 0.00170 1.63716 D15 -2.49353 0.00001 0.00210 0.00029 0.00239 -2.49114 D16 -2.07567 0.00001 -0.00028 -0.00105 -0.00134 -2.07701 D17 0.02379 0.00001 -0.00041 -0.00104 -0.00145 0.02234 D18 2.12211 0.00001 -0.00052 -0.00088 -0.00140 2.12071 D19 1.35239 0.00008 -0.00024 -0.00022 -0.00046 1.35193 D20 -2.82206 0.00003 -0.00054 -0.00066 -0.00120 -2.82326 D21 -0.88223 0.00002 -0.00056 -0.00066 -0.00121 -0.88344 D22 -1.39770 -0.00005 0.00070 0.00030 0.00100 -1.39669 D23 2.76803 -0.00001 0.00127 0.00076 0.00203 2.77006 D24 0.83137 -0.00001 0.00114 0.00079 0.00194 0.83331 D25 0.51016 0.00000 0.00039 0.00032 0.00071 0.51087 D26 2.73644 0.00001 0.00055 0.00142 0.00197 2.73841 D27 -0.50860 0.00000 -0.00041 -0.00035 -0.00076 -0.50936 D28 -2.58521 0.00009 0.00100 0.00091 0.00190 -2.58331 D29 -2.35780 0.00000 -0.00287 -0.00017 -0.00304 -2.36084 D30 -0.32948 0.00000 -0.00288 -0.00014 -0.00301 -0.33249 D31 1.76622 0.00001 -0.00274 -0.00013 -0.00287 1.76335 D32 0.64257 0.00000 -0.00225 -0.00014 -0.00238 0.64019 D33 2.67089 0.00000 -0.00225 -0.00010 -0.00236 2.66853 D34 -1.51660 0.00000 -0.00211 -0.00010 -0.00221 -1.51881 D35 -2.52790 0.00000 0.00014 0.00031 0.00045 -2.52744 D36 -0.52405 0.00000 0.00012 0.00032 0.00044 -0.52361 D37 1.58775 0.00000 0.00014 0.00034 0.00049 1.58823 D38 0.75485 0.00001 -0.00044 0.00030 -0.00015 0.75471 D39 2.75870 0.00000 -0.00046 0.00030 -0.00016 2.75853 D40 -1.41269 0.00001 -0.00044 0.00033 -0.00011 -1.41280 D41 1.03039 0.00000 -0.00078 -0.00011 -0.00089 1.02950 D42 3.11508 0.00000 -0.00080 -0.00011 -0.00091 3.11417 D43 -1.10116 0.00000 -0.00071 -0.00009 -0.00079 -1.10195 D44 -1.08607 0.00000 -0.00062 -0.00003 -0.00065 -1.08672 D45 0.99862 0.00000 -0.00064 -0.00003 -0.00067 0.99795 D46 3.06557 0.00000 -0.00055 -0.00001 -0.00056 3.06502 D47 3.07141 0.00000 -0.00059 -0.00010 -0.00069 3.07072 D48 -1.12709 0.00000 -0.00061 -0.00010 -0.00071 -1.12779 D49 0.93986 0.00000 -0.00052 -0.00007 -0.00059 0.93927 D50 1.09435 0.00000 0.00044 0.00007 0.00051 1.09486 D51 -3.11380 0.00000 0.00045 0.00007 0.00052 -3.11329 D52 -1.02926 0.00000 0.00041 0.00005 0.00046 -1.02880 D53 -1.03422 0.00000 0.00060 0.00008 0.00069 -1.03354 D54 1.04080 0.00000 0.00062 0.00008 0.00070 1.04150 D55 3.12535 0.00000 0.00057 0.00007 0.00064 3.12599 D56 -3.13736 0.00000 0.00041 0.00012 0.00053 -3.13683 D57 -1.06233 0.00000 0.00043 0.00012 0.00054 -1.06179 D58 1.02222 0.00000 0.00038 0.00010 0.00048 1.02270 D59 -0.62922 0.00001 0.00059 0.00021 0.00081 -0.62841 D60 -2.63172 0.00002 0.00062 0.00024 0.00086 -2.63086 D61 1.48609 0.00001 0.00060 0.00017 0.00077 1.48686 D62 2.70483 -0.00001 0.00016 0.00009 0.00026 2.70509 D63 0.70233 -0.00001 0.00019 0.00012 0.00031 0.70264 D64 -1.46304 -0.00002 0.00017 0.00005 0.00022 -1.46282 D65 -0.34823 -0.00006 -0.00040 0.00029 -0.00011 -0.34833 D66 -2.36387 -0.00003 -0.00022 0.00023 0.00001 -2.36386 D67 1.76813 -0.00002 -0.00034 0.00024 -0.00011 1.76802 D68 2.59425 -0.00007 -0.00002 0.00037 0.00035 2.59460 D69 0.57861 -0.00004 0.00016 0.00030 0.00046 0.57907 D70 -1.57258 -0.00003 0.00004 0.00031 0.00035 -1.57223 D71 -3.11766 0.00000 -0.00068 -0.00006 -0.00073 -3.11839 D72 -1.03046 0.00000 -0.00063 -0.00001 -0.00064 -1.03110 D73 1.08735 0.00000 -0.00056 -0.00005 -0.00061 1.08675 D74 -1.06330 0.00000 -0.00077 -0.00010 -0.00087 -1.06417 D75 1.02390 0.00000 -0.00072 -0.00006 -0.00078 1.02313 D76 -3.14147 0.00000 -0.00066 -0.00009 -0.00074 3.14097 D77 1.04376 -0.00001 -0.00062 -0.00014 -0.00076 1.04300 D78 3.13096 0.00000 -0.00057 -0.00010 -0.00067 3.13029 D79 -1.03441 0.00000 -0.00051 -0.00013 -0.00064 -1.03505 D80 -2.71750 0.00001 -0.00063 -0.00170 -0.00232 -2.71982 D81 -1.36267 -0.00006 -0.00180 -0.00183 -0.00364 -1.36631 D82 -0.70389 0.00002 -0.00063 -0.00169 -0.00232 -0.70621 D83 0.65094 -0.00004 -0.00181 -0.00183 -0.00364 0.64731 D84 1.45192 0.00002 -0.00064 -0.00165 -0.00229 1.44963 D85 2.80675 -0.00004 -0.00182 -0.00179 -0.00361 2.80314 D86 3.12750 -0.00004 -0.00001 0.00013 0.00012 3.12762 D87 -1.08438 -0.00003 0.00012 0.00011 0.00023 -1.08415 D88 1.04248 -0.00004 0.00001 0.00011 0.00012 1.04260 D89 -1.09152 0.00004 -0.00015 0.00008 -0.00006 -1.09159 D90 0.97978 0.00004 -0.00002 0.00007 0.00005 0.97983 D91 3.10664 0.00004 -0.00013 0.00007 -0.00006 3.10658 D92 1.02134 -0.00001 -0.00022 0.00016 -0.00006 1.02128 D93 3.09264 0.00000 -0.00010 0.00014 0.00005 3.09269 D94 -1.06368 -0.00001 -0.00021 0.00015 -0.00007 -1.06374 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006317 0.001800 NO RMS Displacement 0.001661 0.001200 NO Predicted change in Energy=-3.215444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.473701 -0.288293 0.894044 2 12 0 3.824780 -0.459355 -0.215307 3 17 0 1.298234 -1.127103 -0.433079 4 17 0 -0.749402 -0.408701 3.184635 5 6 0 3.764982 1.492059 0.642556 6 1 0 4.736273 1.732833 1.099759 7 1 0 3.581600 2.303306 -0.079695 8 1 0 3.025754 1.624463 1.447720 9 8 0 -2.162812 -1.185012 0.164195 10 6 0 -3.053056 -1.974592 1.012752 11 1 0 -3.309067 -2.890446 0.472390 12 1 0 -2.459779 -2.236680 1.890095 13 6 0 -4.284780 -1.182985 1.416869 14 1 0 -4.862047 -0.845098 0.550225 15 1 0 -4.938084 -1.815669 2.026461 16 1 0 -3.999380 -0.317095 2.020256 17 6 0 -2.460052 -1.234223 -1.259654 18 1 0 -3.545168 -1.147254 -1.381449 19 1 0 -2.004044 -0.332191 -1.676558 20 6 0 -1.910397 -2.483091 -1.930563 21 1 0 -2.360877 -3.394680 -1.527233 22 1 0 -2.141189 -2.445979 -3.000537 23 1 0 -0.826069 -2.540950 -1.810027 24 8 0 -0.732009 1.600603 0.186186 25 6 0 -1.895918 2.384675 0.576905 26 1 0 -2.716345 1.665182 0.648810 27 1 0 -2.126283 3.071916 -0.244150 28 6 0 0.309612 2.354017 -0.513742 29 1 0 1.257430 1.883120 -0.250037 30 1 0 0.314835 3.370187 -0.109668 31 6 0 0.082402 2.335190 -2.014996 32 1 0 0.867614 2.917467 -2.507994 33 1 0 0.131728 1.311534 -2.396667 34 1 0 -0.882383 2.773678 -2.290279 35 6 0 -1.686212 3.113945 1.894054 36 1 0 -2.597228 3.665641 2.149534 37 1 0 -1.469502 2.404494 2.697089 38 1 0 -0.866465 3.835760 1.831541 39 6 0 5.011293 -2.009418 -1.027273 40 1 0 4.751542 -2.237877 -2.071127 41 1 0 6.085158 -1.774140 -1.022937 42 1 0 4.903435 -2.956035 -0.478495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.442619 0.000000 3 Cl 2.367407 2.622355 0.000000 4 Cl 2.310263 5.699589 4.218622 0.000000 5 C 4.604274 2.132493 3.755243 5.518580 0.000000 6 H 5.592057 2.714021 4.727467 6.247040 1.100187 7 H 4.910195 2.776657 4.135981 6.063696 1.101543 8 H 4.026335 2.783236 3.754044 4.626276 1.101035 9 O 2.046920 6.043332 3.512682 3.423951 6.521832 10 C 3.083953 7.149035 4.662874 3.532126 7.657700 11 H 3.871472 7.568018 5.015623 4.479645 8.323310 12 H 2.955137 6.862017 4.555323 2.818285 7.362575 13 C 3.949449 8.303770 5.881792 4.027829 8.517869 14 H 4.436871 8.729021 6.244636 4.903510 8.938483 15 H 4.852419 9.146196 6.739075 4.567930 9.412738 16 H 3.701297 8.138518 5.894039 3.453481 8.090515 17 C 3.078764 6.417959 3.849600 4.833168 7.057058 18 H 3.917856 7.493279 4.935419 5.404710 8.031244 19 H 2.991968 6.010542 3.617066 5.021073 6.479803 20 C 3.854820 6.319008 3.791632 5.640590 7.391393 21 H 4.367340 6.971343 4.441640 5.806429 8.131073 22 H 4.754355 6.877279 4.490090 6.659124 7.978919 23 H 3.537036 5.339154 2.899588 5.431299 6.584686 24 O 2.033645 5.016866 3.456264 3.609474 4.521392 25 C 3.044345 6.437585 4.853377 3.989700 5.731219 26 H 2.984234 6.931571 5.008412 3.821029 6.483642 27 H 3.913760 6.919961 5.421695 5.076127 6.163539 28 C 3.094712 4.512265 3.619680 4.736255 3.744273 29 H 3.003459 3.475584 3.016059 4.590946 2.690255 30 H 3.874752 5.195794 4.614899 5.124942 3.999591 31 C 3.956568 5.005373 3.996021 5.937760 4.618967 32 H 4.863114 5.040255 4.566098 6.788531 4.511374 33 H 3.708743 4.640368 3.341163 5.906482 4.740254 34 H 4.436507 6.075804 4.839460 6.334027 5.642878 35 C 3.747723 6.898472 5.684097 3.866813 5.823425 36 H 4.660388 7.990636 6.694395 4.591966 6.890077 37 H 3.390235 6.686786 5.470877 2.944539 5.696795 38 H 4.247466 6.681720 5.868938 4.456457 5.325121 39 C 6.061262 2.114189 3.862428 7.313554 4.074551 40 H 6.316350 2.732415 3.980245 7.824916 4.716969 41 H 6.992938 2.736829 4.866336 8.141210 4.338795 42 H 6.157460 2.732431 4.042837 7.201528 4.726350 6 7 8 9 10 6 H 0.000000 7 H 1.746374 0.000000 8 H 1.748913 1.761474 0.000000 9 O 7.548939 6.725036 6.038361 0.000000 10 C 8.627063 7.969473 7.077734 1.461512 0.000000 11 H 9.300312 8.646452 7.840001 2.077833 1.093765 12 H 8.256200 7.809597 6.722737 2.042773 1.091053 13 C 9.485882 8.733490 7.831131 2.464131 1.518913 14 H 9.953666 9.033516 8.313942 2.747805 2.182232 15 H 10.346199 9.694682 8.694375 3.401161 2.146205 16 H 9.020042 8.291415 7.310948 2.751586 2.158215 17 C 8.133717 7.099857 6.752483 1.455377 2.462444 18 H 9.112276 8.024447 7.672264 2.073970 2.580477 19 H 7.576552 6.379282 6.236063 2.034916 3.321188 20 C 8.434162 7.516471 7.256058 2.477243 3.198021 21 H 9.141226 8.359152 7.940902 2.789765 2.991201 22 H 9.031854 7.989827 7.940579 3.406763 4.142486 23 H 7.594190 6.774098 6.542180 2.742809 3.639823 24 O 5.545648 4.378550 3.963939 3.131666 4.341946 25 C 6.684627 5.517331 5.055600 3.603363 4.531240 26 H 7.466555 6.371972 5.797552 2.943613 3.673388 27 H 7.119966 5.761748 5.612578 4.276625 5.282609 28 C 4.752324 3.301041 3.428849 4.370035 5.689866 29 H 3.734553 2.367982 2.465006 4.613359 5.920884 30 H 4.867521 3.436697 3.580795 5.192646 6.416321 31 C 5.632322 3.998849 4.599876 4.709744 6.129647 32 H 5.420864 3.693176 4.687974 5.757986 7.190239 33 H 5.796924 4.272421 4.822098 4.249197 5.706629 34 H 6.644171 5.003505 5.528730 4.830649 6.178017 35 C 6.617151 5.683543 4.961894 4.658390 5.342113 36 H 7.656240 6.708453 6.023029 5.259194 5.771679 37 H 6.443154 5.764928 4.730401 4.447559 4.951871 38 H 6.028970 5.078042 4.492941 5.446899 6.261931 39 C 4.313275 4.641283 4.824215 7.318950 8.318452 40 H 5.081465 5.094792 5.502572 7.342580 8.395914 41 H 4.315576 4.876789 5.197558 8.353763 9.364356 42 H 4.950184 5.437551 5.311964 7.313100 8.154312 11 12 13 14 15 11 H 0.000000 12 H 1.777241 0.000000 13 C 2.181623 2.159825 0.000000 14 H 2.569291 3.082635 1.094750 0.000000 15 H 2.494791 2.517507 1.094851 1.768350 0.000000 16 H 3.081324 2.464167 1.093295 1.784369 1.768311 17 C 2.542416 3.305426 3.239758 3.032600 4.156595 18 H 2.555617 3.614957 2.894631 2.357294 3.741771 19 H 3.586883 4.068880 3.936356 3.659210 4.951934 20 C 2.810053 3.867811 4.305028 4.189220 5.026965 21 H 2.269759 3.609553 4.154604 4.131834 4.665192 22 H 3.690895 4.905465 5.069873 4.751190 5.787109 23 H 3.390700 4.056166 4.921342 4.973512 5.670391 24 O 5.185814 4.540180 4.678154 4.813647 5.722639 25 C 5.462125 4.837285 4.374974 4.385210 5.385060 26 H 4.597411 4.102577 3.340952 3.303826 4.353202 27 H 6.120635 5.731266 5.051958 4.843391 6.078683 28 C 6.447611 5.875581 6.111144 6.173526 7.167791 29 H 6.645429 5.947315 6.549478 6.747710 7.566233 30 H 7.257202 6.567685 6.649673 6.708517 7.684355 31 C 6.707937 6.527972 6.574765 6.414216 7.666048 32 H 7.749787 7.548506 7.665860 7.505905 8.756139 33 H 6.142247 6.138572 6.345962 6.186520 7.419330 34 H 6.753031 6.713224 6.401127 6.082905 7.493001 35 C 6.380243 5.406257 5.044192 5.250317 5.907055 36 H 6.804543 5.909619 5.185924 5.294711 5.961502 37 H 6.030728 4.813770 4.736535 5.165098 5.503688 38 H 7.283916 6.278264 6.086430 6.286245 6.968122 39 C 8.500211 8.023691 9.647477 10.066131 10.409272 40 H 8.477543 8.227663 9.743410 10.061432 10.528882 41 H 9.577766 9.039671 10.669476 11.098615 11.437326 42 H 8.267628 7.768180 9.547744 10.043852 10.219137 16 17 18 19 20 16 H 0.000000 17 C 3.737441 0.000000 18 H 3.530874 1.095388 0.000000 19 H 4.200956 1.093349 1.768185 0.000000 20 C 4.966322 1.520496 2.181389 2.167869 0.000000 21 H 4.974022 2.179222 2.544547 3.086821 1.093893 22 H 5.761370 2.144924 2.505851 2.497965 1.095211 23 H 5.448532 2.163410 3.085379 2.506801 1.092540 24 O 4.209169 3.621163 4.233446 2.970452 4.748239 25 C 3.715828 4.097269 4.362305 3.531451 5.475650 26 H 2.730654 3.480585 3.566329 3.147095 4.950846 27 H 4.485692 4.436833 4.594354 3.695225 5.809363 28 C 5.667751 4.593788 5.279313 3.731067 5.507580 29 H 6.134267 4.955484 5.790355 4.192825 5.650052 30 H 6.061773 5.497550 6.076539 4.641115 6.521363 31 C 6.322881 4.446945 5.068339 3.403340 5.214806 32 H 7.392907 5.465184 6.104400 4.415652 6.100556 33 H 6.263203 3.806705 4.538268 2.789608 4.334364 34 H 6.152176 4.428825 4.825982 3.358750 5.368410 35 C 4.139893 5.426902 5.687044 4.972539 6.782681 36 H 4.224326 5.970766 6.044038 5.565385 7.411196 37 H 3.776961 5.466010 5.792908 5.186904 6.745223 38 H 5.205476 6.148148 6.506088 5.565309 7.427724 39 C 9.661451 7.515047 8.607079 7.242211 6.996435 40 H 9.849237 7.326179 8.396458 7.030311 6.667933 41 H 10.633998 8.565521 9.657365 8.242671 8.078075 42 H 9.616023 7.602355 8.687112 7.485532 6.982871 21 22 23 24 25 21 H 0.000000 22 H 1.766046 0.000000 23 H 1.778893 1.776478 0.000000 24 O 5.526469 5.340021 4.598497 0.000000 25 C 6.168024 6.016101 5.577078 1.456748 0.000000 26 H 5.519395 5.527222 5.225951 2.038573 1.093591 27 H 6.596832 6.168068 5.970493 2.072186 1.095217 28 C 6.419205 5.935533 5.189492 1.463730 2.460653 29 H 6.525223 6.152801 5.132926 2.056203 3.298332 30 H 7.411636 6.943844 6.255751 2.077219 2.515958 31 C 6.248114 5.364255 4.964280 2.459285 3.261004 32 H 7.157390 6.169444 5.757606 3.398753 4.175832 33 H 5.396058 4.432801 4.012874 2.738746 3.755677 34 H 6.388804 5.416076 5.336579 2.744374 3.065831 35 C 7.383940 7.421374 6.814536 2.473363 1.520097 36 H 7.963831 8.005193 7.572113 3.405608 2.146130 37 H 7.229790 7.512736 6.722017 2.737658 2.162731 38 H 8.111343 8.027088 7.343369 2.778704 2.177047 39 C 7.517832 7.432521 5.913547 6.891317 8.342123 40 H 7.226376 6.958222 5.591939 7.063902 8.518731 41 H 8.614868 8.487346 6.998040 7.702248 9.140723 42 H 7.352720 7.499839 5.896821 7.277567 8.710239 26 27 28 29 30 26 H 0.000000 27 H 1.767612 0.000000 28 C 3.313976 2.553751 0.000000 29 H 4.079989 3.586473 1.090708 0.000000 30 H 3.559548 2.462947 1.093574 1.766227 0.000000 31 C 3.921448 2.925227 1.518468 2.167981 2.180715 32 H 4.937447 3.756629 2.146132 2.514000 2.502496 33 H 4.184677 3.582023 2.159589 2.490369 3.082522 34 H 3.637365 2.413064 2.180149 3.087795 2.558166 35 C 2.170420 2.183426 3.218429 3.844098 2.843370 36 H 2.503637 2.510781 4.154890 4.877880 3.697486 37 H 2.509312 3.086698 3.671134 4.048894 3.463280 38 H 3.087445 2.545406 3.013149 3.557625 2.319595 39 C 8.719423 8.796490 6.434990 5.463281 7.199922 40 H 8.854448 8.878977 6.575841 5.701561 7.414990 41 H 9.596360 9.566532 7.117436 6.105725 7.784266 42 H 8.982623 9.263264 7.021476 6.063248 7.823834 31 32 33 34 35 31 C 0.000000 32 H 1.094829 0.000000 33 H 1.093607 1.770011 0.000000 34 H 1.094925 1.769339 1.782583 0.000000 35 C 4.360634 5.093001 4.996387 4.274408 0.000000 36 H 5.127751 5.852987 5.801463 4.842338 1.095258 37 H 4.961548 5.728712 5.450216 5.035359 1.093229 38 H 4.236497 4.762546 5.024524 4.256485 1.094034 39 C 6.644185 6.605816 6.059218 7.694713 8.924101 40 H 6.535822 6.469414 5.834979 7.543528 9.263333 41 H 7.341925 7.172122 6.844841 8.416378 9.633089 42 H 7.321221 7.409774 6.682868 8.341934 9.268069 36 37 38 39 40 36 H 0.000000 37 H 1.778222 0.000000 38 H 1.767937 1.778018 0.000000 39 C 10.009396 8.680680 8.768521 0.000000 40 H 10.328114 9.109823 9.147780 1.099679 0.000000 41 H 10.725653 9.400663 9.377850 1.099345 1.758489 42 H 10.344714 8.912572 9.206329 1.099489 1.753653 41 42 41 H 0.000000 42 H 1.757771 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 0.459079 -0.071687 -0.566462 2 12 0 -3.975544 -0.315927 -0.460039 3 17 0 -1.547794 -1.162506 0.055785 4 17 0 1.213781 0.476164 -2.680131 5 6 0 -3.748734 1.795193 -0.658169 6 1 0 -4.602949 2.216092 -1.209143 7 1 0 -3.727683 2.344119 0.296626 8 1 0 -2.856845 2.117373 -1.217645 9 8 0 1.961590 -1.240041 0.186725 10 6 0 3.016423 -1.792705 -0.660570 11 1 0 3.158487 -2.840669 -0.381445 12 1 0 2.623884 -1.748534 -1.677605 13 6 0 4.300425 -0.989202 -0.547354 14 1 0 4.679073 -0.957016 0.479323 15 1 0 5.072095 -1.449429 -1.172986 16 1 0 4.143303 0.031488 -0.906239 17 6 0 1.951299 -1.725842 1.558590 18 1 0 2.985504 -1.741475 1.919213 19 1 0 1.411407 -0.963103 2.126180 20 6 0 1.280559 -3.083584 1.694795 21 1 0 1.812241 -3.859138 1.135839 22 1 0 1.279587 -3.378437 2.749569 23 1 0 0.246663 -3.040617 1.344287 24 8 0 0.549188 1.504602 0.715297 25 6 0 1.764128 2.300857 0.824910 26 1 0 2.586002 1.588972 0.707925 27 1 0 1.811032 2.699587 1.843887 28 6 0 -0.621918 2.075528 1.382424 29 1 0 -1.489352 1.759262 0.801753 30 1 0 -0.548367 3.164322 1.311568 31 6 0 -0.717227 1.599797 2.821292 32 1 0 -1.592822 2.054098 3.296260 33 1 0 -0.839304 0.513642 2.857916 34 1 0 0.164557 1.880758 3.406422 35 6 0 1.832853 3.398369 -0.224584 36 1 0 2.773580 3.947578 -0.110605 37 1 0 1.795633 2.972340 -1.230697 38 1 0 1.013615 4.115209 -0.115508 39 6 0 -5.296539 -1.965944 -0.412991 40 1 0 -5.261905 -2.507916 0.543231 41 1 0 -6.346746 -1.678528 -0.564704 42 1 0 -5.068725 -2.712084 -1.187750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3627023 0.2117052 0.1880850 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 968.3999506220 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= 8704 LenP2D= 23368. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000179 -0.000091 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977410134 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8704 LenP2D= 23368. 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 0.000007533 -0.000031595 -0.000033030 2 12 0.000008041 -0.000038787 0.000041585 3 17 -0.000078939 0.000023795 0.000019320 4 17 0.000003868 -0.000002374 0.000010399 5 6 -0.000010795 0.000006786 -0.000001522 6 1 -0.000002340 0.000008957 -0.000004980 7 1 0.000029221 0.000031932 -0.000041173 8 1 0.000018332 0.000025813 -0.000032640 9 8 -0.000018406 -0.000007996 -0.000010909 10 6 0.000008760 -0.000014026 0.000007623 11 1 0.000007584 -0.000001267 0.000007913 12 1 -0.000000573 0.000011456 0.000008152 13 6 -0.000000444 -0.000005328 0.000003049 14 1 -0.000002795 0.000001378 0.000007076 15 1 0.000003008 0.000001125 0.000001744 16 1 -0.000000680 0.000007539 -0.000002712 17 6 0.000009699 0.000015908 0.000036092 18 1 -0.000000345 -0.000001362 -0.000003437 19 1 0.000002995 -0.000003890 -0.000000913 20 6 -0.000002507 -0.000007629 0.000003410 21 1 0.000002521 -0.000003751 0.000003726 22 1 0.000001242 -0.000005911 0.000004709 23 1 0.000001247 -0.000004774 0.000002422 24 8 -0.000028085 0.000013361 -0.000045739 25 6 0.000042950 -0.000030478 -0.000000194 26 1 -0.000010724 0.000001666 0.000003324 27 1 -0.000006181 -0.000000257 -0.000005762 28 6 0.000080097 0.000081028 -0.000065781 29 1 -0.000068040 -0.000092220 0.000120459 30 1 -0.000007951 -0.000004647 -0.000004800 31 6 -0.000000611 -0.000005536 0.000010376 32 1 -0.000002934 -0.000004664 -0.000006506 33 1 -0.000003486 -0.000003501 -0.000003101 34 1 -0.000003559 -0.000003656 -0.000006011 35 6 -0.000010921 0.000009489 -0.000000650 36 1 -0.000000331 0.000002567 -0.000007053 37 1 0.000002217 0.000002709 -0.000004231 38 1 -0.000000567 0.000003721 -0.000002422 39 6 0.000046045 0.000043608 -0.000005344 40 1 0.000006092 -0.000006547 -0.000005586 41 1 -0.000002975 -0.000011744 -0.000003095 42 1 -0.000017264 -0.000000897 0.000006213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120459 RMS 0.000024923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111191 RMS 0.000025663 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 29 30 31 32 33 34 35 36 37 38 DE= -4.53D-07 DEPred=-3.22D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.32D-02 DXMaxT set to 1.02D+00 ITU= 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00025 0.00157 0.00197 0.00395 0.00443 Eigenvalues --- 0.00489 0.00503 0.00542 0.00566 0.00676 Eigenvalues --- 0.00936 0.00989 0.01057 0.01104 0.01197 Eigenvalues --- 0.01575 0.02088 0.02507 0.03788 0.03992 Eigenvalues --- 0.04390 0.04505 0.04836 0.05078 0.05342 Eigenvalues --- 0.05372 0.05436 0.05476 0.05501 0.05527 Eigenvalues --- 0.05564 0.05640 0.05829 0.05835 0.05858 Eigenvalues --- 0.05871 0.06035 0.07085 0.07889 0.08049 Eigenvalues --- 0.08845 0.09074 0.09342 0.09488 0.09724 Eigenvalues --- 0.10181 0.11020 0.11025 0.11225 0.11504 Eigenvalues --- 0.12803 0.12912 0.12917 0.13072 0.13187 Eigenvalues --- 0.13510 0.13677 0.14178 0.14454 0.15521 Eigenvalues --- 0.15722 0.15815 0.15942 0.15991 0.15998 Eigenvalues --- 0.16008 0.16014 0.16027 0.16051 0.16063 Eigenvalues --- 0.16125 0.16174 0.16266 0.16455 0.17327 Eigenvalues --- 0.17828 0.21479 0.22060 0.22328 0.22821 Eigenvalues --- 0.23887 0.24670 0.25068 0.26513 0.28893 Eigenvalues --- 0.30426 0.30487 0.30755 0.31099 0.31500 Eigenvalues --- 0.32191 0.33642 0.33683 0.33742 0.33804 Eigenvalues --- 0.34188 0.34199 0.34228 0.34254 0.34256 Eigenvalues --- 0.34269 0.34271 0.34295 0.34311 0.34332 Eigenvalues --- 0.34365 0.34386 0.34400 0.34418 0.34451 Eigenvalues --- 0.34455 0.34515 0.34577 0.34677 0.36159 Eigenvalues --- 0.36543 0.36922 0.38560 0.39221 1.75420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.80830421D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.07191 -1.05634 -0.50743 0.59429 -0.10243 Iteration 1 RMS(Cart)= 0.00211472 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47375 -0.00008 0.00020 -0.00020 0.00000 4.47375 R2 4.36576 0.00001 0.00003 0.00000 0.00003 4.36579 R3 3.86812 0.00000 -0.00016 -0.00010 -0.00026 3.86786 R4 3.84303 0.00001 -0.00008 -0.00001 -0.00009 3.84294 R5 4.02983 0.00001 0.00009 0.00002 0.00011 4.02994 R6 3.99524 0.00001 0.00006 0.00001 0.00007 3.99530 R7 2.07905 0.00000 0.00002 0.00001 0.00003 2.07908 R8 2.08161 0.00004 -0.00002 0.00000 -0.00002 2.08160 R9 2.08066 0.00002 0.00001 -0.00001 0.00000 2.08065 R10 4.47484 0.00003 0.00178 0.00151 0.00329 4.47812 R11 4.65819 0.00000 -0.00082 -0.00072 -0.00154 4.65665 R12 2.76186 0.00000 0.00006 0.00002 0.00008 2.76194 R13 2.75026 -0.00002 0.00013 -0.00007 0.00005 2.75031 R14 2.06692 0.00000 -0.00001 0.00000 -0.00002 2.06690 R15 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 R16 2.87033 0.00000 0.00000 0.00000 0.00001 2.87034 R17 2.06878 0.00000 0.00002 0.00000 0.00002 2.06879 R18 2.06897 0.00000 0.00000 0.00000 0.00000 2.06896 R19 2.06603 0.00000 -0.00002 0.00000 -0.00001 2.06601 R20 2.06998 0.00000 0.00000 0.00001 0.00001 2.07000 R21 2.06613 0.00000 0.00001 0.00001 0.00002 2.06615 R22 2.87332 0.00001 -0.00007 0.00004 -0.00003 2.87329 R23 2.06716 0.00000 0.00000 0.00000 -0.00001 2.06715 R24 2.06965 0.00000 0.00001 0.00000 0.00001 2.06966 R25 2.06460 0.00000 0.00000 0.00001 0.00000 2.06461 R26 2.75286 -0.00003 0.00022 -0.00006 0.00016 2.75301 R27 2.76605 0.00005 -0.00009 0.00005 -0.00004 2.76601 R28 2.06659 0.00001 0.00002 0.00001 0.00003 2.06661 R29 2.06966 0.00000 -0.00001 0.00001 0.00000 2.06966 R30 2.87257 0.00001 -0.00008 0.00003 -0.00005 2.87251 R31 2.06114 0.00005 0.00001 -0.00001 0.00000 2.06114 R32 2.06655 0.00000 0.00001 -0.00001 0.00000 2.06656 R33 2.86949 -0.00001 -0.00001 0.00001 0.00000 2.86949 R34 2.06893 0.00000 -0.00002 0.00001 -0.00001 2.06891 R35 2.06662 0.00000 -0.00001 0.00001 0.00000 2.06662 R36 2.06911 0.00000 0.00001 -0.00001 0.00001 2.06912 R37 2.06974 0.00000 0.00001 0.00000 0.00000 2.06974 R38 2.06590 0.00000 -0.00002 0.00000 -0.00002 2.06589 R39 2.06742 0.00000 0.00001 0.00000 0.00001 2.06743 R40 2.07809 0.00001 0.00000 0.00002 0.00002 2.07812 R41 2.07746 -0.00001 0.00002 -0.00002 -0.00001 2.07745 R42 2.07773 0.00000 -0.00001 0.00001 0.00000 2.07773 A1 2.24806 0.00002 0.00044 -0.00011 0.00033 2.24839 A2 1.83645 -0.00003 -0.00039 -0.00004 -0.00042 1.83603 A3 1.80189 -0.00002 -0.00048 0.00001 -0.00047 1.80142 A4 1.80515 -0.00001 -0.00008 0.00005 -0.00004 1.80511 A5 1.95882 0.00003 -0.00020 -0.00008 -0.00028 1.95854 A6 1.74973 0.00000 0.00090 0.00028 0.00118 1.75091 A7 2.57020 -0.00009 -0.00121 -0.00019 -0.00140 2.56880 A8 1.92057 -0.00005 -0.00083 -0.00012 -0.00095 1.91962 A9 1.99855 0.00002 0.00048 0.00003 0.00051 1.99906 A10 2.00760 0.00005 0.00024 0.00008 0.00032 2.00792 A11 1.83203 0.00000 0.00007 -0.00004 0.00003 1.83206 A12 1.83643 0.00000 -0.00001 -0.00002 -0.00002 1.83641 A13 1.85370 -0.00002 0.00002 0.00006 0.00007 1.85377 A14 1.65076 0.00001 -0.00142 -0.00047 -0.00189 1.64888 A15 1.56139 0.00003 -0.00012 0.00062 0.00050 1.56189 A16 2.13211 0.00000 -0.00020 -0.00002 -0.00022 2.13190 A17 2.13197 -0.00002 0.00032 -0.00001 0.00031 2.13228 A18 2.01015 0.00003 -0.00010 0.00007 -0.00003 2.01012 A19 1.88400 0.00000 -0.00003 -0.00001 -0.00003 1.88396 A20 1.83945 0.00000 0.00014 -0.00001 0.00013 1.83958 A21 1.94644 0.00000 -0.00019 0.00001 -0.00018 1.94625 A22 1.90012 0.00000 -0.00002 0.00000 -0.00001 1.90010 A23 1.95846 0.00000 0.00003 0.00002 0.00005 1.95851 A24 1.93072 0.00000 0.00007 -0.00001 0.00006 1.93078 A25 1.95826 0.00001 -0.00017 0.00001 -0.00017 1.95809 A26 1.90800 0.00000 0.00011 0.00000 0.00011 1.90812 A27 1.92614 0.00000 -0.00008 -0.00002 -0.00010 1.92604 A28 1.88019 0.00000 0.00001 0.00000 0.00001 1.88020 A29 1.90721 -0.00001 0.00006 0.00001 0.00007 1.90728 A30 1.88195 0.00000 0.00009 0.00000 0.00008 1.88203 A31 1.88432 0.00000 -0.00011 0.00007 -0.00005 1.88428 A32 1.83379 0.00000 -0.00003 -0.00002 -0.00005 1.83374 A33 1.96668 0.00001 0.00002 -0.00001 0.00001 1.96670 A34 1.88101 0.00000 0.00003 -0.00002 0.00002 1.88103 A35 1.95439 -0.00001 0.00005 0.00002 0.00007 1.95447 A36 1.93758 0.00000 0.00002 -0.00004 -0.00002 1.93756 A37 1.95294 0.00000 0.00004 0.00001 0.00005 1.95299 A38 1.90399 0.00000 -0.00006 0.00003 -0.00003 1.90397 A39 1.93221 0.00000 0.00000 -0.00001 -0.00001 1.93220 A40 1.87724 0.00000 0.00000 0.00000 0.00000 1.87724 A41 1.90065 0.00000 0.00005 -0.00004 0.00001 1.90066 A42 1.89518 0.00000 -0.00004 0.00001 -0.00003 1.89515 A43 2.10372 -0.00006 -0.00061 -0.00008 -0.00069 2.10303 A44 2.15813 0.00011 0.00052 0.00007 0.00059 2.15872 A45 2.00400 -0.00005 0.00011 0.00002 0.00013 2.00413 A46 1.83685 0.00000 -0.00003 -0.00005 -0.00008 1.83677 A47 1.88044 0.00000 -0.00011 0.00009 -0.00002 1.88042 A48 1.96102 0.00001 0.00002 0.00005 0.00007 1.96110 A49 1.88004 0.00000 0.00001 -0.00003 -0.00002 1.88001 A50 1.94138 -0.00001 0.00009 -0.00010 -0.00002 1.94137 A51 1.95796 0.00000 0.00002 0.00004 0.00006 1.95801 A52 1.85517 0.00010 -0.00014 0.00000 -0.00015 1.85503 A53 1.88074 -0.00001 0.00003 0.00001 0.00004 1.88078 A54 1.93895 -0.00007 0.00001 -0.00005 -0.00004 1.93892 A55 1.88356 -0.00005 -0.00001 0.00003 0.00002 1.88358 A56 1.94304 0.00001 0.00011 0.00000 0.00011 1.94315 A57 1.95794 0.00003 -0.00001 0.00002 0.00001 1.95795 A58 0.74509 0.00000 -0.00005 -0.00003 -0.00008 0.74502 A59 2.48766 -0.00005 -0.00098 -0.00007 -0.00105 2.48661 A60 2.55932 -0.00001 0.00039 -0.00048 -0.00009 2.55923 A61 1.90846 0.00000 0.00004 0.00000 0.00004 1.90849 A62 1.92826 0.00000 -0.00003 0.00004 0.00001 1.92828 A63 1.95568 0.00000 -0.00005 0.00000 -0.00005 1.95563 A64 1.88422 0.00000 0.00009 -0.00003 0.00006 1.88428 A65 1.88153 0.00000 0.00001 0.00000 0.00001 1.88154 A66 1.90377 0.00000 -0.00005 -0.00001 -0.00006 1.90371 A67 1.90607 0.00000 -0.00008 0.00002 -0.00006 1.90601 A68 1.93103 0.00000 0.00008 -0.00006 0.00002 1.93106 A69 1.95022 0.00001 -0.00003 0.00002 -0.00001 1.95021 A70 1.89698 0.00000 0.00008 -0.00001 0.00008 1.89705 A71 1.87993 0.00000 -0.00004 0.00001 -0.00003 1.87990 A72 1.89822 0.00000 -0.00001 0.00002 0.00001 1.89823 A73 1.96526 0.00001 -0.00025 0.00012 -0.00013 1.96513 A74 1.97119 0.00002 0.00018 -0.00002 0.00016 1.97135 A75 1.96545 -0.00002 0.00010 -0.00008 0.00002 1.96547 A76 1.85348 -0.00001 -0.00005 0.00000 -0.00005 1.85343 A77 1.84600 0.00000 0.00006 -0.00004 0.00002 1.84602 A78 1.85263 0.00001 -0.00005 0.00003 -0.00002 1.85261 D1 2.15455 0.00001 -0.00034 -0.00011 -0.00045 2.15410 D2 -0.83671 0.00001 -0.00048 -0.00052 -0.00100 -0.83771 D3 -0.23846 0.00001 -0.00058 0.00002 -0.00056 -0.23902 D4 3.05347 0.00001 -0.00072 -0.00039 -0.00111 3.05236 D5 -2.26316 -0.00002 -0.00065 -0.00001 -0.00067 -2.26383 D6 1.02876 -0.00002 -0.00079 -0.00042 -0.00121 1.02755 D7 2.94762 -0.00005 -0.00044 0.00059 0.00015 2.94777 D8 -0.40346 -0.00005 -0.00032 0.00069 0.00037 -0.40310 D9 -0.85125 -0.00002 -0.00046 0.00037 -0.00009 -0.85134 D10 2.08085 -0.00001 -0.00035 0.00047 0.00012 2.08097 D11 1.05464 -0.00002 -0.00018 0.00054 0.00036 1.05500 D12 -2.29644 -0.00001 -0.00006 0.00064 0.00058 -2.29587 D13 -0.42117 0.00001 0.00073 0.00078 0.00150 -0.41966 D14 1.63716 -0.00002 0.00054 0.00066 0.00120 1.63836 D15 -2.49114 0.00001 0.00119 0.00083 0.00201 -2.48913 D16 -2.07701 0.00000 0.00192 0.00093 0.00286 -2.07415 D17 0.02234 0.00001 0.00182 0.00100 0.00281 0.02515 D18 2.12071 0.00002 0.00195 0.00096 0.00291 2.12362 D19 1.35193 0.00009 -0.00041 0.00062 0.00021 1.35214 D20 -2.82326 0.00004 -0.00111 0.00046 -0.00065 -2.82391 D21 -0.88344 0.00003 -0.00109 0.00045 -0.00064 -0.88408 D22 -1.39669 -0.00006 0.00092 0.00003 0.00094 -1.39575 D23 2.77006 -0.00003 0.00182 0.00014 0.00196 2.77202 D24 0.83331 -0.00002 0.00174 0.00017 0.00191 0.83522 D25 0.51087 -0.00001 0.00063 -0.00012 0.00051 0.51138 D26 2.73841 0.00000 0.00160 -0.00092 0.00068 2.73909 D27 -0.50936 0.00000 -0.00068 0.00009 -0.00059 -0.50995 D28 -2.58331 0.00009 0.00136 0.00006 0.00143 -2.58189 D29 -2.36084 0.00001 -0.00160 -0.00029 -0.00189 -2.36273 D30 -0.33249 0.00001 -0.00156 -0.00029 -0.00186 -0.33435 D31 1.76335 0.00001 -0.00149 -0.00031 -0.00181 1.76155 D32 0.64019 0.00001 -0.00144 0.00009 -0.00135 0.63884 D33 2.66853 0.00001 -0.00140 0.00008 -0.00132 2.66721 D34 -1.51881 0.00000 -0.00133 0.00006 -0.00127 -1.52007 D35 -2.52744 0.00000 0.00029 0.00019 0.00048 -2.52696 D36 -0.52361 0.00000 0.00026 0.00019 0.00045 -0.52316 D37 1.58823 0.00000 0.00029 0.00012 0.00041 1.58864 D38 0.75471 0.00000 0.00017 -0.00018 -0.00001 0.75469 D39 2.75853 0.00000 0.00015 -0.00018 -0.00004 2.75850 D40 -1.41280 0.00000 0.00017 -0.00026 -0.00008 -1.41289 D41 1.02950 0.00000 -0.00072 0.00013 -0.00058 1.02892 D42 3.11417 0.00000 -0.00074 0.00014 -0.00059 3.11358 D43 -1.10195 0.00000 -0.00061 0.00013 -0.00048 -1.10243 D44 -1.08672 0.00000 -0.00056 0.00012 -0.00044 -1.08716 D45 0.99795 0.00000 -0.00058 0.00013 -0.00045 0.99750 D46 3.06502 0.00000 -0.00046 0.00012 -0.00034 3.06468 D47 3.07072 0.00000 -0.00061 0.00012 -0.00050 3.07022 D48 -1.12779 0.00000 -0.00063 0.00012 -0.00051 -1.12830 D49 0.93927 0.00000 -0.00051 0.00011 -0.00040 0.93888 D50 1.09486 0.00000 0.00061 -0.00004 0.00057 1.09543 D51 -3.11329 0.00000 0.00060 -0.00001 0.00059 -3.11270 D52 -1.02880 0.00000 0.00052 0.00001 0.00053 -1.02827 D53 -1.03354 0.00000 0.00071 -0.00014 0.00057 -1.03297 D54 1.04150 0.00000 0.00070 -0.00011 0.00058 1.04209 D55 3.12599 0.00000 0.00061 -0.00008 0.00053 3.12652 D56 -3.13683 0.00000 0.00061 -0.00010 0.00051 -3.13632 D57 -1.06179 0.00000 0.00060 -0.00008 0.00052 -1.06127 D58 1.02270 0.00000 0.00052 -0.00005 0.00047 1.02317 D59 -0.62841 0.00001 0.00068 0.00005 0.00073 -0.62768 D60 -2.63086 0.00001 0.00073 0.00007 0.00081 -2.63005 D61 1.48686 0.00001 0.00077 -0.00007 0.00070 1.48756 D62 2.70509 -0.00001 0.00051 -0.00004 0.00047 2.70556 D63 0.70264 -0.00001 0.00057 -0.00002 0.00054 0.70319 D64 -1.46282 -0.00001 0.00061 -0.00017 0.00044 -1.46238 D65 -0.34833 -0.00006 0.00022 -0.00023 -0.00002 -0.34835 D66 -2.36386 -0.00004 0.00028 -0.00027 0.00002 -2.36384 D67 1.76802 -0.00003 0.00026 -0.00026 0.00000 1.76802 D68 2.59460 -0.00006 0.00025 -0.00015 0.00009 2.59469 D69 0.57907 -0.00004 0.00031 -0.00019 0.00013 0.57920 D70 -1.57223 -0.00003 0.00029 -0.00018 0.00011 -1.57212 D71 -3.11839 0.00000 -0.00087 0.00023 -0.00064 -3.11903 D72 -1.03110 0.00000 -0.00077 0.00020 -0.00057 -1.03167 D73 1.08675 0.00000 -0.00074 0.00019 -0.00055 1.08620 D74 -1.06417 0.00000 -0.00084 0.00014 -0.00071 -1.06487 D75 1.02313 0.00000 -0.00074 0.00011 -0.00064 1.02249 D76 3.14097 0.00000 -0.00072 0.00010 -0.00062 3.14035 D77 1.04300 0.00000 -0.00076 0.00005 -0.00071 1.04229 D78 3.13029 0.00000 -0.00065 0.00002 -0.00064 3.12965 D79 -1.03505 0.00000 -0.00063 0.00001 -0.00062 -1.03567 D80 -2.71982 0.00001 -0.00177 -0.00060 -0.00237 -2.72219 D81 -1.36631 -0.00006 -0.00273 -0.00123 -0.00396 -1.37027 D82 -0.70621 0.00002 -0.00181 -0.00058 -0.00239 -0.70860 D83 0.64731 -0.00004 -0.00277 -0.00121 -0.00398 0.64333 D84 1.44963 0.00002 -0.00176 -0.00054 -0.00229 1.44734 D85 2.80314 -0.00004 -0.00272 -0.00117 -0.00388 2.79926 D86 3.12762 -0.00004 0.00009 0.00005 0.00014 3.12776 D87 -1.08415 -0.00004 0.00020 0.00004 0.00024 -1.08391 D88 1.04260 -0.00004 0.00008 0.00005 0.00014 1.04274 D89 -1.09159 0.00004 -0.00001 0.00001 0.00000 -1.09159 D90 0.97983 0.00005 0.00010 0.00000 0.00010 0.97993 D91 3.10658 0.00004 -0.00002 0.00002 0.00000 3.10658 D92 1.02128 0.00000 0.00004 0.00006 0.00011 1.02138 D93 3.09269 0.00000 0.00015 0.00005 0.00020 3.09290 D94 -1.06374 0.00000 0.00004 0.00007 0.00010 -1.06364 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.013451 0.001800 NO RMS Displacement 0.002115 0.001200 NO Predicted change in Energy=-3.219992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.475057 -0.288125 0.893692 2 12 0 3.823775 -0.459173 -0.215815 3 17 0 1.297061 -1.126672 -0.433352 4 17 0 -0.751521 -0.408219 3.184221 5 6 0 3.766034 1.493468 0.639541 6 1 0 4.738067 1.733020 1.095840 7 1 0 3.583492 2.304335 -0.083336 8 1 0 3.027631 1.627795 1.445144 9 8 0 -2.163357 -1.185804 0.163533 10 6 0 -3.052945 -1.976195 1.012094 11 1 0 -3.309848 -2.891249 0.470819 12 1 0 -2.458899 -2.239651 1.888503 13 6 0 -4.283913 -1.184509 1.418367 14 1 0 -4.861477 -0.844956 0.552560 15 1 0 -4.937248 -1.817697 2.027398 16 1 0 -3.997461 -0.319743 2.022852 17 6 0 -2.461167 -1.234516 -1.260242 18 1 0 -3.546386 -1.147990 -1.381502 19 1 0 -2.005747 -0.332055 -1.676881 20 6 0 -1.911144 -2.482764 -1.931965 21 1 0 -2.361365 -3.394775 -1.529311 22 1 0 -2.141894 -2.444955 -3.001929 23 1 0 -0.826799 -2.540378 -1.811444 24 8 0 -0.731920 1.601056 0.186202 25 6 0 -1.895848 2.385062 0.577303 26 1 0 -2.716138 1.665414 0.649445 27 1 0 -2.126565 3.072214 -0.243727 28 6 0 0.309772 2.354528 -0.513512 29 1 0 1.257445 1.883245 -0.249972 30 1 0 0.315276 3.370545 -0.109055 31 6 0 0.082377 2.336302 -2.014748 32 1 0 0.867702 2.918480 -2.507667 33 1 0 0.131217 1.312758 -2.396782 34 1 0 -0.882310 2.775215 -2.289709 35 6 0 -1.685922 3.114354 1.894372 36 1 0 -2.596749 3.666444 2.149683 37 1 0 -1.469502 2.404916 2.697486 38 1 0 -0.865914 3.835872 1.831806 39 6 0 5.011240 -2.010456 -1.024140 40 1 0 4.754956 -2.237965 -2.069071 41 1 0 6.085420 -1.776757 -1.015819 42 1 0 4.900050 -2.957216 -0.476273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.442996 0.000000 3 Cl 2.367405 2.622434 0.000000 4 Cl 2.310277 5.700541 4.218969 0.000000 5 C 4.607115 2.132551 3.756602 5.522691 0.000000 6 H 5.594868 2.713315 4.728297 6.251546 1.100201 7 H 4.913985 2.777096 4.137884 6.068543 1.101534 8 H 4.030344 2.783534 3.756423 4.631602 1.101034 9 O 2.046782 6.042983 3.512017 3.423810 6.524014 10 C 3.083684 7.148314 4.661926 3.531746 7.660014 11 H 3.871836 7.568027 5.015463 4.480292 8.326002 12 H 2.955290 6.860776 4.553787 2.819250 7.365180 13 C 3.947933 8.302486 5.880432 4.024756 8.519376 14 H 4.434762 8.727704 6.243314 4.899807 8.939224 15 H 4.851395 9.145114 6.737909 4.565652 9.414727 16 H 3.699099 8.136510 5.892031 3.448584 8.091547 17 C 3.078915 6.418136 3.849630 4.833105 7.058973 18 H 3.917772 7.493501 4.935425 5.404105 8.033268 19 H 2.992121 6.011173 3.617502 5.020876 6.481651 20 C 3.855272 6.318970 3.791755 5.641260 7.392795 21 H 4.368109 6.971298 4.441790 5.807624 8.132888 22 H 4.754589 6.877133 4.490197 6.659570 7.979667 23 H 3.537531 5.339034 2.899739 5.432167 6.585845 24 O 2.033599 5.016026 3.455591 3.609112 4.522021 25 C 3.043793 6.436831 4.852666 3.988474 5.731991 26 H 2.983021 6.930584 5.007390 3.819000 6.484459 27 H 3.913192 6.919394 5.421053 5.074937 6.164034 28 C 3.095124 4.511513 3.619381 4.736280 3.743888 29 H 3.004060 3.474787 3.015758 4.591344 2.690015 30 H 3.875047 5.194969 4.614545 5.124722 3.998942 31 C 3.956939 5.004888 3.996055 5.937766 4.617894 32 H 4.863595 5.039792 4.566222 6.788697 4.509536 33 H 3.709125 4.640188 3.341417 5.906656 4.739600 34 H 4.436659 6.075323 4.839467 6.333662 5.641851 35 C 3.747588 6.897807 5.683554 3.865920 5.824577 36 H 4.660226 7.989958 6.693862 4.591080 6.891107 37 H 3.390437 6.686486 5.470661 2.943831 5.698833 38 H 4.247373 6.680819 5.868240 4.455831 5.325719 39 C 6.061679 2.114224 3.863319 7.313473 4.073802 40 H 6.319246 2.732354 3.983414 7.827282 4.715733 41 H 6.993005 2.736983 4.867264 8.139840 4.337527 42 H 6.155698 2.732476 4.041567 7.199781 4.726481 6 7 8 9 10 6 H 0.000000 7 H 1.746396 0.000000 8 H 1.748907 1.761516 0.000000 9 O 7.551052 6.728171 6.041956 0.000000 10 C 8.629320 7.972778 7.081644 1.461554 0.000000 11 H 9.302873 8.649815 7.844406 2.077837 1.093756 12 H 8.258738 7.813223 6.727238 2.042905 1.091051 13 C 9.487472 8.736315 7.833802 2.464015 1.518917 14 H 9.954514 9.035479 8.315602 2.747247 2.182123 15 H 10.348291 9.697905 8.697686 3.401140 2.146291 16 H 9.021233 8.294134 7.312904 2.751556 2.158141 17 C 8.135500 7.102568 6.755653 1.455403 2.462478 18 H 9.114252 8.027386 7.675455 2.073965 2.580447 19 H 7.578360 6.381969 6.238826 2.034908 3.321206 20 C 8.435191 7.518295 7.258999 2.477262 3.198094 21 H 9.142628 8.361341 7.944487 2.790068 2.991553 22 H 9.032223 7.990868 7.942779 3.406768 4.142720 23 H 7.594865 6.775564 6.544896 2.742588 3.639559 24 O 5.546676 4.380642 3.964830 3.133068 4.343498 25 C 6.686021 5.519613 5.056407 3.604698 4.533042 26 H 7.467865 6.374207 5.798744 2.944677 3.675088 27 H 7.121169 5.763689 5.612875 4.277608 5.284099 28 C 4.752482 3.302243 3.428007 4.371351 5.691265 29 H 3.734771 2.369721 2.464191 4.614318 5.921786 30 H 4.867683 3.437833 3.579047 5.194058 6.417905 31 C 5.631621 3.998647 4.598626 4.710994 6.131039 32 H 5.419438 3.691893 4.685711 5.759147 7.191525 33 H 5.796386 4.272406 4.821707 4.250070 5.707586 34 H 6.643550 5.003319 5.527508 4.832096 6.179762 35 C 6.619168 5.686316 4.962787 4.659947 5.344235 36 H 7.658214 6.710968 6.023797 5.260887 5.774218 37 H 6.445978 5.768521 4.732492 4.449227 4.953985 38 H 6.030608 5.080412 4.492750 5.448277 6.263797 39 C 4.310748 4.641228 4.823789 7.318843 8.317361 40 H 5.077959 5.093914 5.502496 7.345381 8.397941 41 H 4.311960 4.876933 5.195901 8.353588 9.362795 42 H 4.949352 5.437981 5.312261 7.310196 8.150323 11 12 13 14 15 11 H 0.000000 12 H 1.777223 0.000000 13 C 2.181654 2.159868 0.000000 14 H 2.569348 3.082580 1.094759 0.000000 15 H 2.494772 2.517847 1.094849 1.768365 0.000000 16 H 3.081275 2.463994 1.093287 1.784413 1.768357 17 C 2.541966 3.305283 3.240347 3.033067 4.156881 18 H 2.554602 3.614870 2.895608 2.358366 3.742139 19 H 3.586470 4.068935 3.936658 3.659053 4.952022 20 C 2.810089 3.867184 4.305836 4.190435 5.027542 21 H 2.270171 3.609055 4.155752 4.133561 4.666104 22 H 3.690971 4.904994 5.071093 4.752948 5.788056 23 H 3.390776 4.055095 4.921554 4.974092 5.670517 24 O 5.187246 4.542172 4.679130 4.813568 5.723868 25 C 5.463532 4.839860 4.376308 4.385040 5.386657 26 H 4.598650 4.104994 3.342338 3.303608 4.354785 27 H 6.121570 5.733478 5.053355 4.843350 6.080229 28 C 6.448933 5.877219 6.112192 6.173737 7.169025 29 H 6.646465 5.948325 6.549894 6.747469 7.566876 30 H 7.258638 6.569672 6.650870 6.708722 7.685785 31 C 6.709137 6.529380 6.576236 6.415073 7.667548 32 H 7.750887 7.549762 7.667294 7.506792 8.757605 33 H 6.143104 6.139380 6.347053 6.187192 7.420408 34 H 6.754425 6.715056 6.403135 6.084233 7.494984 35 C 6.382076 5.409519 5.045429 5.249832 5.908802 36 H 6.806646 5.913475 5.187782 5.294575 5.963949 37 H 6.032767 4.817195 4.737196 5.164094 5.504975 38 H 7.285551 6.281147 6.087518 6.285789 6.969711 39 C 8.500071 8.021160 9.646134 10.065531 10.407760 40 H 8.480500 8.228129 9.745417 10.064254 10.530741 41 H 9.577225 9.036302 10.667666 11.097866 11.435125 42 H 8.264608 7.762808 9.543444 10.040296 10.214661 16 17 18 19 20 16 H 0.000000 17 C 3.738411 0.000000 18 H 3.532575 1.095395 0.000000 19 H 4.201797 1.093358 1.768210 0.000000 20 C 4.967087 1.520480 2.181432 2.167848 0.000000 21 H 4.974986 2.179238 2.544438 3.086826 1.093890 22 H 5.762644 2.144894 2.506092 2.497725 1.095216 23 H 5.448498 2.163389 3.085408 2.506933 1.092542 24 O 4.210286 3.622564 4.235111 2.971638 4.749188 25 C 3.717843 4.098475 4.363902 3.532159 5.476530 26 H 2.732926 3.481596 3.567815 3.147433 4.951674 27 H 4.488096 4.437701 4.595709 3.695616 5.809848 28 C 5.668962 4.595318 5.281192 3.732665 5.508527 29 H 6.134567 4.956728 5.791850 4.194287 5.650760 30 H 6.063246 5.499132 6.078545 4.642680 6.522359 31 C 6.324702 4.448555 5.070425 3.405077 5.215782 32 H 7.394694 5.466701 6.106439 4.417340 6.101381 33 H 6.264519 3.807989 4.539916 2.791108 4.335122 34 H 6.154763 4.430636 4.828423 3.360476 5.369620 35 C 4.141586 5.428192 5.688606 4.973316 6.783753 36 H 4.227028 5.972050 6.045647 5.565957 7.412332 37 H 3.777496 5.467401 5.794370 5.187837 6.746575 38 H 5.206940 6.149344 6.507623 5.566123 7.428569 39 C 9.659159 7.516295 8.608398 7.244391 6.997616 40 H 9.850290 7.330317 8.400778 7.035155 6.672003 41 H 10.631129 8.567258 9.659232 8.245675 8.079778 42 H 9.610805 7.600645 8.685333 7.484848 6.981154 21 22 23 24 25 21 H 0.000000 22 H 1.766049 0.000000 23 H 1.778900 1.776467 0.000000 24 O 5.527785 5.340637 4.599029 0.000000 25 C 6.169363 6.016685 5.577538 1.456830 0.000000 26 H 5.520721 5.527877 5.226305 2.038592 1.093605 27 H 6.597712 6.168230 5.970621 2.072240 1.095216 28 C 6.420383 5.936154 5.190041 1.463708 2.460807 29 H 6.526101 6.153217 5.133294 2.056076 3.298403 30 H 7.412900 6.944526 6.256315 2.077230 2.516214 31 C 6.249222 5.364916 4.964871 2.459237 3.261054 32 H 7.158300 6.169959 5.758055 3.398724 4.175977 33 H 5.396883 4.433243 4.013362 2.738599 3.755530 34 H 6.390195 5.417008 5.337354 2.744340 3.065817 35 C 7.385566 7.422101 6.815215 2.473466 1.520068 36 H 7.965627 8.005947 7.572839 3.405683 2.146062 37 H 7.231711 7.513766 6.723053 2.738022 2.162716 38 H 8.112690 8.027571 7.343798 2.778555 2.177015 39 C 7.518434 7.434229 5.914674 6.891432 8.342246 40 H 7.229909 6.962730 5.595875 7.066126 8.521084 41 H 8.615674 8.489984 6.999637 7.702636 9.141084 42 H 7.350408 7.498688 5.895187 7.275699 8.708282 26 27 28 29 30 26 H 0.000000 27 H 1.767608 0.000000 28 C 3.314133 2.554133 0.000000 29 H 4.079921 3.586810 1.090708 0.000000 30 H 3.559812 2.463681 1.093575 1.766239 0.000000 31 C 3.921696 2.925321 1.518469 2.168058 2.180726 32 H 4.937756 3.756953 2.146155 2.514120 2.502575 33 H 4.184650 3.581747 2.159600 2.490509 3.082541 34 H 3.637748 2.412970 2.180118 3.087829 2.558102 35 C 2.170394 2.183439 3.218391 3.844119 2.843264 36 H 2.503814 2.510496 4.154708 4.877802 3.697208 37 H 2.509070 3.086705 3.671357 4.049183 3.463313 38 H 3.087425 2.545633 3.012828 3.557415 2.319198 39 C 8.719248 8.797206 6.435653 5.463628 7.200321 40 H 8.856858 8.881735 6.578025 5.703164 7.416725 41 H 9.596305 9.567933 7.118844 6.106676 7.785339 42 H 8.980103 9.261825 7.020446 6.062165 7.822758 31 32 33 34 35 31 C 0.000000 32 H 1.094822 0.000000 33 H 1.093608 1.770042 0.000000 34 H 1.094929 1.769343 1.782550 0.000000 35 C 4.360443 5.092869 4.996173 4.274031 0.000000 36 H 5.127326 5.852588 5.801033 4.841673 1.095259 37 H 4.961671 5.728864 5.450383 5.035278 1.093220 38 H 4.236029 4.762149 5.024075 4.255837 1.094038 39 C 6.645999 6.607887 6.061561 7.696639 8.923753 40 H 6.539103 6.472406 5.839006 7.547147 9.265048 41 H 7.345178 7.176033 6.848700 8.419769 9.632546 42 H 7.321080 7.410141 6.683023 8.341762 9.266010 36 37 38 39 40 36 H 0.000000 37 H 1.778265 0.000000 38 H 1.767921 1.778020 0.000000 39 C 10.009088 8.680209 8.767948 0.000000 40 H 10.329932 9.111547 9.148908 1.099692 0.000000 41 H 10.725153 9.399567 9.377186 1.099340 1.758462 42 H 10.342655 8.910465 9.204325 1.099489 1.753676 41 42 41 H 0.000000 42 H 1.757753 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 0.459967 -0.071807 -0.565993 2 12 0 -3.974955 -0.317611 -0.459869 3 17 0 -1.546744 -1.162790 0.056485 4 17 0 1.215433 0.475620 -2.679515 5 6 0 -3.751432 1.794048 -0.656619 6 1 0 -4.606649 2.213005 -1.207549 7 1 0 -3.731635 2.342904 0.298233 8 1 0 -2.860328 2.118313 -1.216138 9 8 0 1.961966 -1.240247 0.187707 10 6 0 3.016456 -1.793639 -0.659611 11 1 0 3.159540 -2.840987 -0.378735 12 1 0 2.623073 -1.751597 -1.676407 13 6 0 4.299873 -0.988867 -0.548748 14 1 0 4.678852 -0.954272 0.477738 15 1 0 5.071692 -1.449741 -1.173716 16 1 0 4.141632 0.030921 -0.909676 17 6 0 1.952269 -1.724982 1.559981 18 1 0 2.986658 -1.740352 1.920114 19 1 0 1.412668 -0.961733 2.127179 20 6 0 1.281468 -3.082534 1.697584 21 1 0 1.813098 -3.858730 1.139477 22 1 0 1.280444 -3.376251 2.752680 23 1 0 0.247573 -3.039864 1.347028 24 8 0 0.548032 1.505544 0.714527 25 6 0 1.762773 2.302333 0.823550 26 1 0 2.584833 1.590624 0.706673 27 1 0 1.809771 2.701432 1.842377 28 6 0 -0.623378 2.076464 1.381079 29 1 0 -1.490524 1.759204 0.800521 30 1 0 -0.550404 3.165237 1.309289 31 6 0 -0.718492 1.601902 2.820347 32 1 0 -1.594395 2.056032 3.294895 33 1 0 -0.839783 0.515690 2.857909 34 1 0 0.163097 1.883944 3.405260 35 6 0 1.830985 3.399416 -0.226385 36 1 0 2.771278 3.949352 -0.112308 37 1 0 1.794328 2.972950 -1.232324 38 1 0 1.011212 4.115726 -0.117807 39 6 0 -5.295511 -1.968116 -0.416189 40 1 0 -5.264410 -2.508868 0.540859 41 1 0 -6.345260 -1.681453 -0.572395 42 1 0 -5.064279 -2.715110 -1.189110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3626146 0.2117119 0.1880565 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 968.3390765721 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= 8703 LenP2D= 23365. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000217 0.000076 -0.000174 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977410273 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8703 LenP2D= 23365. 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 0.000037437 -0.000027437 -0.000039149 2 12 0.000030362 -0.000029135 0.000050288 3 17 -0.000048709 0.000021501 0.000020863 4 17 0.000007949 -0.000006124 0.000008757 5 6 -0.000018540 -0.000006934 0.000002172 6 1 -0.000005487 0.000015949 -0.000003603 7 1 0.000022548 0.000025211 -0.000041534 8 1 0.000018789 0.000029443 -0.000037422 9 8 -0.000031584 -0.000021493 -0.000013124 10 6 0.000000408 0.000001895 0.000000438 11 1 0.000008762 -0.000002916 0.000004248 12 1 -0.000000433 0.000014041 0.000009442 13 6 0.000002231 -0.000010268 -0.000008945 14 1 -0.000005255 0.000000845 0.000011436 15 1 0.000006356 0.000000880 0.000005920 16 1 -0.000003513 0.000008466 -0.000000800 17 6 0.000018810 0.000036563 0.000055210 18 1 0.000002232 -0.000003153 -0.000006668 19 1 0.000001450 -0.000007262 -0.000003027 20 6 -0.000000634 -0.000010002 -0.000005066 21 1 0.000002658 -0.000004491 0.000008761 22 1 -0.000001243 -0.000007838 0.000007224 23 1 -0.000000217 -0.000003377 0.000003699 24 8 -0.000098737 0.000016830 -0.000009245 25 6 0.000064194 -0.000050741 -0.000030842 26 1 -0.000012335 0.000009405 0.000003242 27 1 -0.000002461 0.000004069 -0.000003994 28 6 0.000085013 0.000067573 -0.000059249 29 1 -0.000059747 -0.000083030 0.000105433 30 1 -0.000011498 -0.000005452 -0.000005859 31 6 -0.000009281 -0.000005639 0.000013966 32 1 -0.000000217 -0.000004862 -0.000007448 33 1 0.000001805 -0.000003275 -0.000001608 34 1 -0.000000951 -0.000002182 -0.000007647 35 6 -0.000004019 0.000022576 -0.000001697 36 1 -0.000000159 -0.000002093 -0.000001056 37 1 0.000000281 0.000001109 -0.000003183 38 1 -0.000003715 0.000004020 -0.000002984 39 6 0.000023286 0.000031610 -0.000014386 40 1 0.000010465 -0.000014853 -0.000003527 41 1 -0.000006158 0.000002412 -0.000000473 42 1 -0.000020142 -0.000001842 0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105433 RMS 0.000025839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078566 RMS 0.000018633 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 29 30 31 32 33 34 35 36 37 38 39 DE= -1.39D-07 DEPred=-3.22D-07 R= 4.30D-01 Trust test= 4.30D-01 RLast= 1.28D-02 DXMaxT set to 1.02D+00 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00025 0.00151 0.00179 0.00315 0.00436 Eigenvalues --- 0.00481 0.00503 0.00529 0.00560 0.00617 Eigenvalues --- 0.00927 0.00990 0.01065 0.01107 0.01168 Eigenvalues --- 0.01579 0.01989 0.02425 0.03751 0.04002 Eigenvalues --- 0.04396 0.04500 0.04832 0.05084 0.05343 Eigenvalues --- 0.05369 0.05446 0.05464 0.05509 0.05525 Eigenvalues --- 0.05570 0.05636 0.05829 0.05844 0.05857 Eigenvalues --- 0.05886 0.06048 0.07036 0.07880 0.08052 Eigenvalues --- 0.08828 0.09077 0.09316 0.09487 0.09747 Eigenvalues --- 0.10129 0.10730 0.11027 0.11170 0.11502 Eigenvalues --- 0.12809 0.12851 0.12970 0.13071 0.13355 Eigenvalues --- 0.13623 0.13816 0.14199 0.14745 0.15366 Eigenvalues --- 0.15743 0.15838 0.15955 0.15995 0.16005 Eigenvalues --- 0.16007 0.16013 0.16038 0.16050 0.16056 Eigenvalues --- 0.16129 0.16170 0.16248 0.16525 0.17311 Eigenvalues --- 0.18458 0.21724 0.22161 0.22369 0.23000 Eigenvalues --- 0.23884 0.24644 0.25502 0.27075 0.28717 Eigenvalues --- 0.30450 0.30491 0.30768 0.31097 0.31856 Eigenvalues --- 0.32309 0.33643 0.33689 0.33740 0.33822 Eigenvalues --- 0.34189 0.34200 0.34229 0.34255 0.34259 Eigenvalues --- 0.34270 0.34272 0.34296 0.34308 0.34333 Eigenvalues --- 0.34363 0.34387 0.34400 0.34425 0.34452 Eigenvalues --- 0.34455 0.34513 0.34577 0.34686 0.36409 Eigenvalues --- 0.36682 0.36953 0.38445 0.40180 1.64240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.29665392D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.07700 -1.02112 -0.36498 0.39162 -0.08253 Iteration 1 RMS(Cart)= 0.00244143 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47375 -0.00006 -0.00013 -0.00001 -0.00014 4.47361 R2 4.36579 0.00001 0.00004 0.00003 0.00007 4.36586 R3 3.86786 0.00000 -0.00024 -0.00008 -0.00031 3.86755 R4 3.84294 0.00000 -0.00005 0.00000 -0.00005 3.84290 R5 4.02994 0.00001 0.00014 0.00001 0.00015 4.03009 R6 3.99530 0.00000 0.00007 0.00000 0.00007 3.99537 R7 2.07908 0.00000 0.00003 0.00001 0.00004 2.07912 R8 2.08160 0.00003 -0.00001 0.00000 -0.00001 2.08159 R9 2.08065 0.00001 0.00000 0.00000 0.00000 2.08065 R10 4.47812 0.00002 0.00271 0.00083 0.00354 4.48166 R11 4.65665 0.00000 -0.00192 -0.00090 -0.00283 4.65382 R12 2.76194 -0.00001 0.00007 -0.00001 0.00006 2.76199 R13 2.75031 -0.00004 0.00003 -0.00003 0.00001 2.75032 R14 2.06690 0.00000 -0.00002 0.00000 -0.00001 2.06689 R15 2.06179 0.00000 0.00000 0.00000 0.00000 2.06178 R16 2.87034 0.00000 0.00001 0.00000 0.00001 2.87035 R17 2.06879 0.00000 0.00001 0.00000 0.00001 2.06880 R18 2.06896 0.00000 -0.00001 0.00000 -0.00001 2.06896 R19 2.06601 0.00000 -0.00001 0.00000 0.00000 2.06601 R20 2.07000 0.00000 0.00001 0.00000 0.00001 2.07001 R21 2.06615 0.00000 0.00002 0.00000 0.00001 2.06616 R22 2.87329 0.00001 -0.00002 0.00001 -0.00001 2.87328 R23 2.06715 0.00000 -0.00001 0.00001 0.00000 2.06715 R24 2.06966 0.00000 0.00001 0.00000 0.00001 2.06966 R25 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R26 2.75301 -0.00005 0.00013 -0.00004 0.00010 2.75311 R27 2.76601 0.00004 -0.00001 0.00002 0.00002 2.76603 R28 2.06661 0.00000 0.00002 0.00002 0.00004 2.06665 R29 2.06966 0.00000 0.00001 0.00000 0.00000 2.06966 R30 2.87251 0.00001 -0.00004 0.00000 -0.00004 2.87248 R31 2.06114 0.00003 0.00000 0.00000 0.00000 2.06114 R32 2.06656 -0.00001 0.00000 0.00000 0.00000 2.06655 R33 2.86949 -0.00001 -0.00001 -0.00002 -0.00003 2.86946 R34 2.06891 0.00000 -0.00001 0.00000 -0.00001 2.06891 R35 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 R36 2.06912 0.00000 0.00001 0.00000 0.00001 2.06913 R37 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R38 2.06589 0.00000 -0.00001 0.00000 -0.00002 2.06587 R39 2.06743 0.00000 0.00000 0.00001 0.00001 2.06744 R40 2.07812 0.00001 0.00003 -0.00001 0.00003 2.07814 R41 2.07745 -0.00001 -0.00002 0.00000 -0.00002 2.07743 R42 2.07773 0.00000 0.00000 0.00001 0.00002 2.07775 A1 2.24839 0.00000 0.00022 -0.00005 0.00016 2.24855 A2 1.83603 0.00000 -0.00035 -0.00004 -0.00039 1.83564 A3 1.80142 -0.00001 -0.00050 -0.00005 -0.00055 1.80087 A4 1.80511 0.00001 0.00002 0.00010 0.00011 1.80522 A5 1.95854 0.00004 -0.00013 -0.00001 -0.00014 1.95840 A6 1.75091 -0.00005 0.00104 0.00011 0.00115 1.75206 A7 2.56880 -0.00002 -0.00146 -0.00028 -0.00174 2.56707 A8 1.91962 -0.00003 -0.00091 -0.00022 -0.00113 1.91849 A9 1.99906 0.00001 0.00044 0.00002 0.00045 1.99951 A10 2.00792 0.00003 0.00034 0.00021 0.00055 2.00847 A11 1.83206 -0.00001 0.00001 -0.00002 0.00000 1.83206 A12 1.83641 0.00000 -0.00002 0.00000 -0.00002 1.83639 A13 1.85377 -0.00002 0.00010 0.00000 0.00010 1.85387 A14 1.64888 0.00001 -0.00188 -0.00059 -0.00246 1.64641 A15 1.56189 0.00002 0.00041 0.00027 0.00068 1.56257 A16 2.13190 0.00001 -0.00020 0.00004 -0.00016 2.13174 A17 2.13228 -0.00004 0.00021 -0.00004 0.00017 2.13246 A18 2.01012 0.00002 0.00002 0.00002 0.00005 2.01016 A19 1.88396 -0.00001 -0.00002 -0.00003 -0.00004 1.88392 A20 1.83958 -0.00001 0.00008 -0.00004 0.00005 1.83962 A21 1.94625 0.00002 -0.00015 0.00006 -0.00010 1.94616 A22 1.90010 0.00001 0.00000 0.00001 0.00001 1.90011 A23 1.95851 0.00000 0.00005 0.00001 0.00007 1.95858 A24 1.93078 -0.00001 0.00004 -0.00002 0.00002 1.93080 A25 1.95809 0.00001 -0.00012 0.00005 -0.00007 1.95802 A26 1.90812 -0.00001 0.00009 -0.00003 0.00006 1.90818 A27 1.92604 0.00001 -0.00007 0.00001 -0.00006 1.92598 A28 1.88020 0.00000 0.00000 0.00000 0.00000 1.88020 A29 1.90728 -0.00001 0.00003 -0.00001 0.00002 1.90730 A30 1.88203 0.00000 0.00009 -0.00003 0.00006 1.88209 A31 1.88428 0.00001 -0.00004 0.00001 -0.00002 1.88426 A32 1.83374 0.00000 -0.00006 0.00005 -0.00001 1.83373 A33 1.96670 0.00000 0.00005 -0.00002 0.00002 1.96672 A34 1.88103 0.00000 0.00001 0.00000 0.00001 1.88104 A35 1.95447 -0.00001 0.00004 -0.00004 0.00000 1.95447 A36 1.93756 0.00000 -0.00002 0.00001 0.00000 1.93756 A37 1.95299 0.00000 0.00006 -0.00001 0.00005 1.95304 A38 1.90397 0.00000 -0.00004 -0.00001 -0.00005 1.90392 A39 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A40 1.87724 0.00000 -0.00001 0.00001 0.00000 1.87725 A41 1.90066 0.00000 0.00001 0.00000 0.00001 1.90067 A42 1.89515 0.00000 -0.00003 0.00002 -0.00002 1.89514 A43 2.10303 0.00000 -0.00077 -0.00002 -0.00080 2.10223 A44 2.15872 0.00003 0.00059 0.00000 0.00058 2.15930 A45 2.00413 -0.00003 0.00016 0.00001 0.00017 2.00430 A46 1.83677 0.00001 -0.00015 0.00014 -0.00001 1.83676 A47 1.88042 0.00000 0.00003 -0.00010 -0.00007 1.88035 A48 1.96110 0.00001 0.00013 0.00000 0.00014 1.96123 A49 1.88001 0.00000 -0.00004 -0.00001 -0.00006 1.87996 A50 1.94137 -0.00001 -0.00007 0.00007 0.00000 1.94137 A51 1.95801 0.00000 0.00008 -0.00008 -0.00001 1.95801 A52 1.85503 0.00008 -0.00013 0.00005 -0.00008 1.85494 A53 1.88078 0.00000 0.00006 -0.00006 0.00000 1.88078 A54 1.93892 -0.00006 -0.00008 -0.00001 -0.00009 1.93882 A55 1.88358 -0.00004 0.00002 0.00006 0.00009 1.88366 A56 1.94315 0.00000 0.00011 -0.00002 0.00009 1.94324 A57 1.95795 0.00002 0.00002 -0.00002 0.00000 1.95795 A58 0.74502 0.00000 0.00001 0.00002 0.00003 0.74505 A59 2.48661 -0.00004 -0.00102 -0.00067 -0.00169 2.48492 A60 2.55923 -0.00001 -0.00012 0.00026 0.00014 2.55937 A61 1.90849 0.00000 0.00004 -0.00001 0.00003 1.90853 A62 1.92828 0.00000 0.00002 0.00000 0.00001 1.92829 A63 1.95563 0.00001 -0.00005 0.00001 -0.00004 1.95558 A64 1.88428 0.00000 0.00005 -0.00002 0.00003 1.88431 A65 1.88154 0.00000 0.00001 0.00001 0.00002 1.88156 A66 1.90371 0.00000 -0.00007 0.00001 -0.00005 1.90366 A67 1.90601 0.00000 -0.00006 -0.00003 -0.00009 1.90592 A68 1.93106 -0.00001 0.00003 -0.00001 0.00002 1.93108 A69 1.95021 0.00001 -0.00001 0.00001 0.00000 1.95021 A70 1.89705 0.00000 0.00007 -0.00001 0.00005 1.89711 A71 1.87990 0.00000 -0.00004 0.00002 -0.00002 1.87988 A72 1.89823 0.00000 0.00000 0.00003 0.00003 1.89826 A73 1.96513 0.00002 -0.00012 0.00013 0.00001 1.96514 A74 1.97135 0.00000 0.00021 -0.00003 0.00019 1.97154 A75 1.96547 -0.00002 -0.00004 -0.00009 -0.00013 1.96534 A76 1.85343 -0.00001 -0.00006 0.00001 -0.00006 1.85338 A77 1.84602 -0.00001 -0.00001 -0.00002 -0.00003 1.84600 A78 1.85261 0.00001 0.00001 0.00000 0.00001 1.85262 D1 2.15410 0.00001 -0.00061 0.00011 -0.00050 2.15360 D2 -0.83771 0.00001 -0.00091 -0.00012 -0.00103 -0.83873 D3 -0.23902 0.00001 -0.00066 0.00015 -0.00051 -0.23953 D4 3.05236 0.00001 -0.00096 -0.00009 -0.00104 3.05132 D5 -2.26383 -0.00002 -0.00089 0.00009 -0.00080 -2.26464 D6 1.02755 -0.00002 -0.00119 -0.00015 -0.00133 1.02622 D7 2.94777 -0.00003 0.00018 0.00032 0.00050 2.94827 D8 -0.40310 -0.00002 0.00005 0.00020 0.00024 -0.40285 D9 -0.85134 -0.00001 -0.00013 0.00018 0.00005 -0.85129 D10 2.08097 0.00000 -0.00026 0.00006 -0.00020 2.08077 D11 1.05500 -0.00001 0.00036 0.00034 0.00070 1.05571 D12 -2.29587 -0.00001 0.00023 0.00022 0.00045 -2.29542 D13 -0.41966 0.00000 0.00097 0.00048 0.00145 -0.41821 D14 1.63836 -0.00002 0.00063 0.00032 0.00094 1.63931 D15 -2.48913 0.00000 0.00143 0.00051 0.00194 -2.48719 D16 -2.07415 0.00000 0.00427 -0.00129 0.00298 -2.07118 D17 0.02515 0.00001 0.00425 -0.00121 0.00305 0.02820 D18 2.12362 0.00002 0.00439 -0.00129 0.00310 2.12672 D19 1.35214 0.00006 0.00021 0.00026 0.00047 1.35262 D20 -2.82391 0.00003 -0.00066 -0.00001 -0.00067 -2.82458 D21 -0.88408 0.00002 -0.00063 -0.00002 -0.00065 -0.88473 D22 -1.39575 -0.00004 0.00095 0.00032 0.00127 -1.39448 D23 2.77202 -0.00003 0.00190 0.00047 0.00237 2.77439 D24 0.83522 -0.00001 0.00185 0.00049 0.00234 0.83757 D25 0.51138 -0.00001 0.00050 0.00010 0.00060 0.51198 D26 2.73909 0.00000 0.00068 0.00081 0.00149 2.74058 D27 -0.50995 0.00000 -0.00058 -0.00013 -0.00070 -0.51065 D28 -2.58189 0.00006 0.00126 0.00120 0.00246 -2.57943 D29 -2.36273 0.00001 -0.00096 0.00018 -0.00078 -2.36351 D30 -0.33435 0.00001 -0.00093 0.00016 -0.00077 -0.33512 D31 1.76155 0.00001 -0.00092 0.00015 -0.00077 1.76078 D32 0.63884 0.00001 -0.00067 0.00040 -0.00027 0.63857 D33 2.66721 0.00001 -0.00064 0.00038 -0.00026 2.66695 D34 -1.52007 0.00001 -0.00062 0.00036 -0.00026 -1.52033 D35 -2.52696 0.00000 0.00051 0.00039 0.00090 -2.52606 D36 -0.52316 0.00001 0.00048 0.00042 0.00089 -0.52227 D37 1.58864 0.00001 0.00045 0.00045 0.00090 1.58954 D38 0.75469 0.00000 0.00025 0.00017 0.00042 0.75511 D39 2.75850 0.00000 0.00022 0.00019 0.00041 2.75891 D40 -1.41289 0.00000 0.00019 0.00023 0.00042 -1.41247 D41 1.02892 0.00000 -0.00043 0.00010 -0.00033 1.02859 D42 3.11358 0.00000 -0.00044 0.00011 -0.00033 3.11324 D43 -1.10243 0.00000 -0.00033 0.00007 -0.00026 -1.10269 D44 -1.08716 0.00000 -0.00033 0.00008 -0.00025 -1.08741 D45 0.99750 0.00000 -0.00035 0.00009 -0.00025 0.99725 D46 3.06468 0.00000 -0.00023 0.00005 -0.00018 3.06450 D47 3.07022 0.00000 -0.00039 0.00008 -0.00032 3.06991 D48 -1.12830 0.00000 -0.00041 0.00009 -0.00032 -1.12863 D49 0.93888 0.00000 -0.00029 0.00004 -0.00025 0.93863 D50 1.09543 0.00000 0.00061 -0.00009 0.00052 1.09595 D51 -3.11270 0.00000 0.00062 -0.00009 0.00053 -3.11217 D52 -1.02827 0.00000 0.00055 -0.00007 0.00048 -1.02779 D53 -1.03297 0.00000 0.00059 -0.00006 0.00053 -1.03243 D54 1.04209 0.00000 0.00059 -0.00006 0.00054 1.04262 D55 3.12652 0.00000 0.00053 -0.00004 0.00049 3.12701 D56 -3.13632 0.00000 0.00056 -0.00003 0.00053 -3.13579 D57 -1.06127 0.00000 0.00056 -0.00003 0.00053 -1.06074 D58 1.02317 0.00000 0.00049 -0.00002 0.00048 1.02365 D59 -0.62768 0.00001 0.00048 0.00009 0.00057 -0.62712 D60 -2.63005 0.00000 0.00058 0.00009 0.00067 -2.62939 D61 1.48756 0.00000 0.00037 0.00026 0.00064 1.48820 D62 2.70556 0.00000 0.00053 0.00020 0.00073 2.70629 D63 0.70319 -0.00001 0.00064 0.00020 0.00084 0.70402 D64 -1.46238 -0.00001 0.00043 0.00037 0.00080 -1.46158 D65 -0.34835 -0.00004 0.00019 0.00024 0.00043 -0.34792 D66 -2.36384 -0.00004 0.00020 0.00017 0.00037 -2.36347 D67 1.76802 -0.00003 0.00019 0.00024 0.00043 1.76845 D68 2.59469 -0.00003 -0.00004 0.00012 0.00008 2.59477 D69 0.57920 -0.00003 -0.00003 0.00005 0.00002 0.57922 D70 -1.57212 -0.00002 -0.00004 0.00012 0.00008 -1.57204 D71 -3.11903 0.00000 -0.00052 -0.00005 -0.00057 -3.11960 D72 -1.03167 0.00000 -0.00045 -0.00009 -0.00054 -1.03221 D73 1.08620 0.00000 -0.00044 -0.00005 -0.00049 1.08571 D74 -1.06487 0.00001 -0.00067 0.00017 -0.00049 -1.06537 D75 1.02249 0.00001 -0.00060 0.00013 -0.00047 1.02202 D76 3.14035 0.00001 -0.00058 0.00017 -0.00041 3.13994 D77 1.04229 0.00000 -0.00072 0.00015 -0.00057 1.04172 D78 3.12965 0.00000 -0.00065 0.00010 -0.00055 3.12911 D79 -1.03567 0.00000 -0.00063 0.00014 -0.00049 -1.03616 D80 -2.72219 -0.00001 -0.00231 -0.00221 -0.00452 -2.72672 D81 -1.37027 -0.00006 -0.00370 -0.00275 -0.00645 -1.37671 D82 -0.70860 0.00001 -0.00230 -0.00223 -0.00453 -0.71312 D83 0.64333 -0.00004 -0.00368 -0.00276 -0.00645 0.63688 D84 1.44734 0.00001 -0.00219 -0.00222 -0.00441 1.44293 D85 2.79926 -0.00004 -0.00358 -0.00275 -0.00633 2.79293 D86 3.12776 -0.00003 0.00018 -0.00003 0.00015 3.12791 D87 -1.08391 -0.00003 0.00028 -0.00006 0.00022 -1.08369 D88 1.04274 -0.00003 0.00017 -0.00004 0.00013 1.04287 D89 -1.09159 0.00003 0.00003 0.00001 0.00004 -1.09154 D90 0.97993 0.00003 0.00014 -0.00002 0.00011 0.98004 D91 3.10658 0.00003 0.00003 0.00000 0.00002 3.10660 D92 1.02138 0.00000 0.00015 0.00007 0.00022 1.02160 D93 3.09290 0.00000 0.00026 0.00003 0.00029 3.09318 D94 -1.06364 0.00000 0.00015 0.00005 0.00020 -1.06344 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012508 0.001800 NO RMS Displacement 0.002441 0.001200 NO Predicted change in Energy=-3.892038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.476620 -0.287894 0.894039 2 12 0 3.822448 -0.458989 -0.216669 3 17 0 1.296034 -1.126069 -0.432390 4 17 0 -0.754019 -0.407670 3.184509 5 6 0 3.767713 1.495523 0.634797 6 1 0 4.740948 1.733858 1.089220 7 1 0 3.585778 2.305488 -0.089238 8 1 0 3.030831 1.632721 1.441306 9 8 0 -2.163869 -1.186600 0.163179 10 6 0 -3.052998 -1.977873 1.011453 11 1 0 -3.309685 -2.892641 0.469605 12 1 0 -2.458693 -2.241713 1.887568 13 6 0 -4.284106 -1.186766 1.418454 14 1 0 -4.861715 -0.846601 0.552912 15 1 0 -4.937348 -1.820555 2.026956 16 1 0 -3.997727 -0.322454 2.023618 17 6 0 -2.461737 -1.234722 -1.260608 18 1 0 -3.546977 -1.148237 -1.381761 19 1 0 -2.006413 -0.332028 -1.676868 20 6 0 -1.911647 -2.482612 -1.932924 21 1 0 -2.362123 -3.394845 -1.531060 22 1 0 -2.142013 -2.444031 -3.002947 23 1 0 -0.827349 -2.540440 -1.812075 24 8 0 -0.731899 1.601509 0.186638 25 6 0 -1.895789 2.385471 0.578130 26 1 0 -2.716029 1.665757 0.650494 27 1 0 -2.126790 3.072539 -0.242891 28 6 0 0.310114 2.355058 -0.512534 29 1 0 1.257561 1.883239 -0.249144 30 1 0 0.315883 3.370844 -0.107504 31 6 0 0.082727 2.337739 -2.013767 32 1 0 0.868319 2.919792 -2.506399 33 1 0 0.131007 1.314371 -2.396349 34 1 0 -0.881770 2.777253 -2.288459 35 6 0 -1.685660 3.114876 1.895083 36 1 0 -2.596344 3.667299 2.150192 37 1 0 -1.469502 2.405509 2.698318 38 1 0 -0.865441 3.836156 1.832420 39 6 0 5.010592 -2.011842 -1.021071 40 1 0 4.757300 -2.239211 -2.066777 41 1 0 6.085054 -1.779640 -1.009455 42 1 0 4.896373 -2.958363 -0.473395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.443527 0.000000 3 Cl 2.367331 2.621888 0.000000 4 Cl 2.310314 5.702166 4.219096 0.000000 5 C 4.611089 2.132630 3.757769 5.528945 0.000000 6 H 5.598981 2.712484 4.728838 6.258677 1.100223 7 H 4.918896 2.777514 4.139597 6.075564 1.101531 8 H 4.036146 2.784024 3.759146 4.639724 1.101033 9 O 2.046617 6.042325 3.511310 3.423864 6.526858 10 C 3.083429 7.147520 4.660936 3.531715 7.663448 11 H 3.871836 7.567097 5.014681 4.480761 8.329036 12 H 2.955186 6.859931 4.552454 2.819873 7.369159 13 C 3.947143 8.301778 5.879394 4.023364 8.522945 14 H 4.433687 8.726808 6.242339 4.898074 8.941995 15 H 4.850840 9.144492 6.736894 4.564692 9.418735 16 H 3.698018 8.135888 5.890813 3.446241 8.095426 17 C 3.078909 6.417363 3.849493 4.833154 7.060655 18 H 3.917467 7.492725 4.935236 5.403691 8.034965 19 H 2.991953 6.010318 3.617373 5.020678 6.482613 20 C 3.855880 6.318262 3.792233 5.642128 7.394179 21 H 4.369139 6.971069 4.442583 5.809114 8.135203 22 H 4.754889 6.875938 4.490541 6.660173 7.979858 23 H 3.538366 5.338387 2.900472 5.433225 6.587168 24 O 2.033574 5.015016 3.454763 3.608950 4.523117 25 C 3.043143 6.435906 4.851783 3.987291 5.733277 26 H 2.981781 6.929516 5.006354 3.817043 6.485995 27 H 3.912567 6.918512 5.420327 5.073799 6.164615 28 C 3.095577 4.510309 3.618938 4.736368 3.743015 29 H 3.004674 3.473576 3.015127 4.591806 2.689338 30 H 3.875243 5.193798 4.613943 5.124374 3.997871 31 C 3.957543 5.003675 3.996353 5.937970 4.615554 32 H 4.864266 5.038443 4.566557 6.788992 4.505789 33 H 3.709867 4.639240 3.342181 5.907171 4.737752 34 H 4.437067 6.074145 4.839808 6.333517 5.639676 35 C 3.747361 6.897193 5.682715 3.865089 5.826655 36 H 4.659903 7.989316 6.693035 4.590136 6.893058 37 H 3.390525 6.686347 5.470061 2.943175 5.702158 38 H 4.247296 6.680071 5.867284 4.455404 5.327192 39 C 6.062107 2.114261 3.863816 7.313754 4.072869 40 H 6.322024 2.732405 3.986310 7.829762 4.714449 41 H 6.993151 2.737154 4.867738 8.139076 4.335935 42 H 6.153888 2.732415 4.039978 7.198140 4.726422 6 7 8 9 10 6 H 0.000000 7 H 1.746409 0.000000 8 H 1.748912 1.761575 0.000000 9 O 7.554014 6.731778 6.047073 0.000000 10 C 8.632994 7.976969 7.087604 1.461585 0.000000 11 H 9.305972 8.653338 7.850175 2.077827 1.093750 12 H 8.263011 7.817955 6.733889 2.042964 1.091049 13 C 9.491578 8.740941 7.839537 2.463965 1.518923 14 H 9.957787 9.039256 8.320370 2.746973 2.182084 15 H 10.352903 9.702895 8.704021 3.401139 2.146339 16 H 9.025850 8.299385 7.318636 2.751548 2.158102 17 C 8.137127 7.104761 6.759502 1.455407 2.462544 18 H 9.116025 8.029634 7.679257 2.073957 2.580655 19 H 7.579315 6.383546 6.241561 2.034910 3.321327 20 C 8.436172 7.519758 7.262884 2.477279 3.197936 21 H 9.144566 8.363622 7.949550 2.790358 2.991569 22 H 9.031929 7.990946 7.945414 3.406753 4.142777 23 H 7.595596 6.776937 6.548688 2.742407 3.638997 24 O 5.548353 4.383381 3.966523 3.134428 4.345088 25 C 6.688205 5.522621 5.057992 3.606070 4.534939 26 H 7.470182 6.377243 5.801110 2.945895 3.676939 27 H 7.122669 5.765883 5.613435 4.278614 5.285631 28 C 4.752241 3.303273 3.426597 4.372702 5.692745 29 H 3.734638 2.371594 2.462695 4.615203 5.922685 30 H 4.867553 3.439118 3.576427 5.195453 6.419516 31 C 5.629585 3.997026 4.596292 4.712457 6.132636 32 H 5.415919 3.688444 4.681601 5.760491 7.192991 33 H 5.794543 4.270892 4.820573 4.251175 5.708753 34 H 6.641713 5.001811 5.525355 4.833884 6.181817 35 C 6.622531 5.690404 4.964674 4.661639 5.346635 36 H 7.661573 6.714775 6.025539 5.262660 5.776956 37 H 6.450581 5.773762 4.736061 4.451104 4.956512 38 H 6.033540 5.084198 4.493221 5.449804 6.265965 39 C 4.307703 4.640878 4.823442 7.318221 8.315875 40 H 5.074039 5.092879 5.502654 7.347331 8.399080 41 H 4.307636 4.876623 5.194104 8.352934 9.360949 42 H 4.948016 5.438140 5.312662 7.306942 8.146081 11 12 13 14 15 11 H 0.000000 12 H 1.777221 0.000000 13 C 2.181701 2.159888 0.000000 14 H 2.569438 3.082557 1.094763 0.000000 15 H 2.494794 2.518042 1.094846 1.768364 0.000000 16 H 3.081269 2.463877 1.093285 1.784427 1.768390 17 C 2.541918 3.305306 3.240479 3.033049 4.156913 18 H 2.554762 3.615047 2.895867 2.358490 3.742258 19 H 3.586447 4.068987 3.936938 3.659160 4.952212 20 C 2.809765 3.866969 4.305754 4.190323 5.027309 21 H 2.269965 3.609162 4.155630 4.133333 4.665795 22 H 3.690979 4.904932 5.071298 4.753177 5.788138 23 H 3.390000 4.054365 4.921171 4.973767 5.669963 24 O 5.188683 4.543714 4.680815 4.814850 5.725652 25 C 5.465286 4.841727 4.378480 4.386758 5.388955 26 H 4.600450 4.106690 3.344476 3.305365 4.356981 27 H 6.122929 5.735006 5.055271 4.844871 6.082254 28 C 6.450263 5.878528 6.113927 6.175242 7.170817 29 H 6.647207 5.949059 6.551022 6.748396 7.568065 30 H 7.260099 6.571101 6.652838 6.710477 7.687845 31 C 6.710623 6.530743 6.578108 6.416803 7.669419 32 H 7.752205 7.550966 7.669144 7.508554 8.759449 33 H 6.144184 6.140376 6.348356 6.188312 7.421698 34 H 6.756433 6.716837 6.405509 6.086515 7.497356 35 C 6.384333 5.412087 5.048091 5.251861 5.911797 36 H 6.809261 5.916447 5.190947 5.297028 5.967581 37 H 6.035216 4.820010 4.739673 5.165859 5.507840 38 H 7.287544 6.283469 6.090023 6.287731 6.972564 39 C 8.498525 8.018930 9.644866 10.064673 10.406179 40 H 8.481536 8.228451 9.746871 10.066160 10.531862 41 H 9.575360 9.033375 10.666102 11.096995 11.433058 42 H 8.260325 7.757882 9.539332 10.036589 10.210212 16 17 18 19 20 16 H 0.000000 17 C 3.738668 0.000000 18 H 3.532944 1.095401 0.000000 19 H 4.202264 1.093366 1.768226 0.000000 20 C 4.967115 1.520472 2.181431 2.167846 0.000000 21 H 4.974989 2.179266 2.544291 3.086849 1.093889 22 H 5.762909 2.144854 2.506243 2.497484 1.095219 23 H 5.448238 2.163386 3.085413 2.507101 1.092543 24 O 4.212097 3.623681 4.236229 2.972475 4.750199 25 C 3.720274 4.099641 4.365167 3.532996 5.477579 26 H 2.735179 3.482780 3.569187 3.148225 4.952782 27 H 4.490373 4.438518 4.596619 3.696196 5.810525 28 C 5.670859 4.596661 5.282592 3.733953 5.509699 29 H 6.135844 4.957612 5.792775 4.195156 5.651517 30 H 6.065423 5.500550 6.080090 4.644052 6.523572 31 C 6.326705 4.450171 5.072101 3.406708 5.217264 32 H 7.396730 5.468204 6.108069 4.418884 6.102709 33 H 6.265919 3.809213 4.541078 2.792283 4.336390 34 H 6.157222 4.432687 4.830621 3.362513 5.371520 35 C 4.144564 5.429520 5.690021 4.974221 6.785026 36 H 4.230606 5.973398 6.047130 5.566779 7.413640 37 H 3.780070 5.468904 5.795866 5.188897 6.748158 38 H 5.209780 6.150511 6.508899 5.566928 7.429616 39 C 9.657845 7.516448 8.608594 7.245012 6.997892 40 H 9.851690 7.333035 8.403600 7.038266 6.674730 41 H 10.629459 8.567827 9.659881 8.246991 8.080483 42 H 9.606670 7.598186 8.682848 7.482943 6.978948 21 22 23 24 25 21 H 0.000000 22 H 1.766055 0.000000 23 H 1.778907 1.776460 0.000000 24 O 5.529165 5.341186 4.599968 0.000000 25 C 6.170754 6.017377 5.578462 1.456881 0.000000 26 H 5.522148 5.528787 5.227184 2.038642 1.093626 27 H 6.598623 6.168524 5.971300 2.072232 1.095217 28 C 6.421810 5.936863 5.191198 1.463718 2.460992 29 H 6.527143 6.153519 5.134057 2.056022 3.298519 30 H 7.414363 6.945330 6.257461 2.077236 2.516454 31 C 6.250826 5.365936 4.966442 2.459152 3.261093 32 H 7.159727 6.170839 5.759471 3.398678 4.176135 33 H 5.398253 4.433978 4.014896 2.738407 3.755353 34 H 6.392175 5.418534 5.339266 2.744255 3.065788 35 C 7.387322 7.422965 6.816328 2.473606 1.520050 36 H 7.967456 8.006848 7.573964 3.405759 2.145982 37 H 7.233846 7.514968 6.724465 2.738433 2.162711 38 H 8.114212 8.028148 7.344711 2.778504 2.177004 39 C 7.518625 7.434674 5.914952 6.891376 8.342176 40 H 7.232473 6.965549 5.598564 7.068261 8.523310 41 H 8.616018 8.491175 7.000310 7.702834 9.141249 42 H 7.348125 7.496803 5.893024 7.273618 8.706074 26 27 28 29 30 26 H 0.000000 27 H 1.767590 0.000000 28 C 3.314409 2.554601 0.000000 29 H 4.079958 3.587242 1.090708 0.000000 30 H 3.560108 2.464541 1.093573 1.766292 0.000000 31 C 3.922101 2.925388 1.518454 2.168110 2.180712 32 H 4.938230 3.757323 2.146162 2.514190 2.502664 33 H 4.184774 3.581366 2.159599 2.490627 3.082543 34 H 3.638320 2.412803 2.180079 3.087848 2.557984 35 C 2.170393 2.183419 3.218239 3.844111 2.842895 36 H 2.503915 2.510193 4.154466 4.877731 3.696774 37 H 2.508914 3.086692 3.671397 4.049342 3.462962 38 H 3.087435 2.545786 3.012373 3.557237 2.318480 39 C 8.718918 8.797654 6.436064 5.463769 7.200570 40 H 8.859062 8.884365 6.580308 5.704959 7.418737 41 H 9.596106 9.568994 7.119873 6.107327 7.786163 42 H 8.977431 9.260115 7.019099 6.060722 7.821357 31 32 33 34 35 31 C 0.000000 32 H 1.094818 0.000000 33 H 1.093610 1.770061 0.000000 34 H 1.094934 1.769357 1.782521 0.000000 35 C 4.360073 5.092535 4.995847 4.273435 0.000000 36 H 5.126763 5.852050 5.800495 4.840823 1.095260 37 H 4.961628 5.728784 5.450490 5.035034 1.093212 38 H 4.235260 4.761407 5.023425 4.254784 1.094043 39 C 6.647417 6.609511 6.063451 7.698158 8.923396 40 H 6.542394 6.475551 5.842872 7.550706 9.266840 41 H 7.347747 7.179125 6.851793 8.422456 9.632063 42 H 7.320699 7.410198 6.683018 8.341384 9.263751 36 37 38 39 40 36 H 0.000000 37 H 1.778293 0.000000 38 H 1.767913 1.778038 0.000000 39 C 10.008747 8.679773 8.767511 0.000000 40 H 10.331784 9.113321 9.150358 1.099707 0.000000 41 H 10.724700 9.398637 9.376716 1.099328 1.758428 42 H 10.340378 8.908157 9.202216 1.099498 1.753678 41 42 41 H 0.000000 42 H 1.757757 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 0.461161 -0.071797 -0.565852 2 12 0 -3.974155 -0.319955 -0.459453 3 17 0 -1.545577 -1.162769 0.056270 4 17 0 1.217717 0.474981 -2.679192 5 6 0 -3.755332 1.792497 -0.653810 6 1 0 -4.612186 2.209096 -1.204025 7 1 0 -3.736816 2.340749 0.301411 8 1 0 -2.865575 2.119936 -1.213622 9 8 0 1.962370 -1.240239 0.188970 10 6 0 3.016786 -1.794540 -0.657898 11 1 0 3.159957 -2.841544 -0.375808 12 1 0 2.623284 -1.753706 -1.674694 13 6 0 4.300108 -0.989462 -0.548059 14 1 0 4.678951 -0.953439 0.478433 15 1 0 5.072069 -1.451070 -1.172304 16 1 0 4.141695 0.029807 -0.910366 17 6 0 1.952658 -1.723625 1.561724 18 1 0 2.987021 -1.738321 1.921974 19 1 0 1.412761 -0.959965 2.128103 20 6 0 1.282255 -3.081235 1.700622 21 1 0 1.814440 -3.857971 1.143798 22 1 0 1.280750 -3.373599 2.756097 23 1 0 0.248531 -3.039351 1.349466 24 8 0 0.546707 1.506664 0.713432 25 6 0 1.761105 2.304149 0.821859 26 1 0 2.583514 1.592754 0.705331 27 1 0 1.807989 2.703767 1.840489 28 6 0 -0.625303 2.077688 1.378860 29 1 0 -1.491989 1.759125 0.798329 30 1 0 -0.552948 3.166416 1.305796 31 6 0 -0.720514 1.604784 2.818652 32 1 0 -1.596924 2.058770 3.292393 33 1 0 -0.840887 0.518513 2.857497 34 1 0 0.160689 1.888234 3.403475 35 6 0 1.828812 3.400738 -0.228597 36 1 0 2.768643 3.951436 -0.114385 37 1 0 1.792841 2.973760 -1.234335 38 1 0 1.008464 4.116492 -0.120632 39 6 0 -5.293786 -1.971337 -0.419356 40 1 0 -5.265726 -2.511447 0.538166 41 1 0 -6.343201 -1.685684 -0.579524 42 1 0 -5.059134 -2.718675 -1.190927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3625249 0.2117169 0.1880119 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 968.2693506521 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= 8702 LenP2D= 23361. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000284 0.000130 -0.000220 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977410263 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8702 LenP2D= 23361. 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 0.000063918 -0.000017538 -0.000034592 2 12 0.000072989 -0.000007457 0.000054744 3 17 -0.000036603 0.000004709 0.000011575 4 17 0.000010324 -0.000009139 0.000000623 5 6 -0.000017754 -0.000020196 0.000007101 6 1 -0.000012353 0.000024859 -0.000000700 7 1 0.000013940 0.000017540 -0.000040195 8 1 0.000020260 0.000031369 -0.000044288 9 8 -0.000036978 -0.000020459 -0.000006890 10 6 -0.000008262 0.000017023 -0.000010574 11 1 0.000006335 -0.000003302 0.000006015 12 1 0.000000480 0.000013730 0.000009758 13 6 0.000005168 -0.000012251 -0.000016298 14 1 -0.000006184 -0.000000946 0.000014277 15 1 0.000008264 0.000000386 0.000009306 16 1 -0.000006056 0.000008202 0.000000691 17 6 0.000014991 0.000039316 0.000061451 18 1 0.000005089 -0.000002599 -0.000009356 19 1 0.000001955 -0.000011463 -0.000000536 20 6 0.000003731 -0.000008902 -0.000011844 21 1 0.000003851 -0.000003195 0.000009843 22 1 -0.000002179 -0.000011376 0.000009534 23 1 0.000000063 -0.000000475 0.000004291 24 8 -0.000152164 -0.000001323 0.000041115 25 6 0.000078173 -0.000043620 -0.000072072 26 1 -0.000004983 0.000013883 0.000003559 27 1 -0.000003743 0.000009204 -0.000001757 28 6 0.000070972 0.000056247 -0.000050680 29 1 -0.000055960 -0.000072594 0.000095546 30 1 -0.000008213 -0.000006258 -0.000006611 31 6 -0.000014603 -0.000004895 0.000008672 32 1 0.000000752 -0.000004539 -0.000008030 33 1 0.000005565 -0.000003328 -0.000000016 34 1 0.000003119 -0.000001770 -0.000009972 35 6 0.000001021 0.000027278 -0.000002931 36 1 0.000000860 -0.000004748 0.000004944 37 1 -0.000000488 0.000000061 -0.000001073 38 1 -0.000008815 0.000002542 -0.000002630 39 6 -0.000007057 0.000010279 -0.000021286 40 1 0.000012648 -0.000017991 -0.000000239 41 1 -0.000005618 0.000015361 0.000004381 42 1 -0.000016455 -0.000001629 -0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152164 RMS 0.000028543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114010 RMS 0.000023384 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 29 30 31 32 33 34 35 36 37 38 39 40 DE= 1.03D-08 DEPred=-3.89D-07 R=-2.64D-02 Trust test=-2.64D-02 RLast= 1.73D-02 DXMaxT set to 5.08D-01 ITU= -1 0 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00025 0.00119 0.00166 0.00258 0.00435 Eigenvalues --- 0.00476 0.00502 0.00523 0.00557 0.00590 Eigenvalues --- 0.00918 0.00986 0.01062 0.01106 0.01154 Eigenvalues --- 0.01501 0.01991 0.02412 0.03728 0.04007 Eigenvalues --- 0.04391 0.04496 0.04843 0.05093 0.05345 Eigenvalues --- 0.05366 0.05436 0.05462 0.05521 0.05526 Eigenvalues --- 0.05572 0.05636 0.05829 0.05847 0.05858 Eigenvalues --- 0.05900 0.06064 0.07021 0.07889 0.08058 Eigenvalues --- 0.08589 0.09088 0.09298 0.09487 0.09739 Eigenvalues --- 0.10109 0.10743 0.11023 0.11163 0.11501 Eigenvalues --- 0.12802 0.12858 0.12992 0.13072 0.13415 Eigenvalues --- 0.13665 0.13891 0.14230 0.14983 0.15187 Eigenvalues --- 0.15731 0.15851 0.15960 0.15991 0.16003 Eigenvalues --- 0.16010 0.16019 0.16045 0.16050 0.16053 Eigenvalues --- 0.16131 0.16143 0.16279 0.16547 0.17318 Eigenvalues --- 0.19022 0.21751 0.22267 0.22381 0.23082 Eigenvalues --- 0.23892 0.24659 0.25468 0.26709 0.29535 Eigenvalues --- 0.30467 0.30492 0.30772 0.31101 0.31682 Eigenvalues --- 0.33536 0.33645 0.33716 0.33742 0.34041 Eigenvalues --- 0.34188 0.34202 0.34228 0.34253 0.34266 Eigenvalues --- 0.34271 0.34284 0.34295 0.34308 0.34335 Eigenvalues --- 0.34366 0.34388 0.34404 0.34446 0.34450 Eigenvalues --- 0.34501 0.34560 0.34577 0.34833 0.36082 Eigenvalues --- 0.36656 0.36895 0.38043 0.42153 1.62320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.74236217D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.17846 -0.87871 -1.08796 0.86287 -0.07465 Iteration 1 RMS(Cart)= 0.00401282 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47361 -0.00003 -0.00046 -0.00002 -0.00047 4.47313 R2 4.36586 0.00000 0.00009 -0.00002 0.00008 4.36594 R3 3.86755 0.00000 -0.00028 -0.00005 -0.00033 3.86721 R4 3.84290 0.00000 0.00004 -0.00001 0.00004 3.84294 R5 4.03009 0.00000 0.00017 -0.00002 0.00015 4.03023 R6 3.99537 0.00000 0.00006 0.00000 0.00006 3.99543 R7 2.07912 0.00000 0.00004 0.00000 0.00004 2.07916 R8 2.08159 0.00003 0.00003 -0.00001 0.00001 2.08161 R9 2.08065 0.00001 0.00000 -0.00001 -0.00002 2.08064 R10 4.48166 0.00001 0.00329 0.00120 0.00449 4.48615 R11 4.65382 0.00001 -0.00356 -0.00121 -0.00477 4.64905 R12 2.76199 -0.00001 0.00005 -0.00002 0.00003 2.76202 R13 2.75032 -0.00004 -0.00009 0.00002 -0.00007 2.75025 R14 2.06689 0.00000 -0.00001 0.00000 -0.00001 2.06688 R15 2.06178 0.00000 0.00000 0.00001 0.00000 2.06179 R16 2.87035 0.00000 0.00002 -0.00001 0.00001 2.87036 R17 2.06880 -0.00001 0.00000 0.00000 -0.00001 2.06880 R18 2.06896 0.00000 -0.00001 0.00000 -0.00001 2.06895 R19 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R20 2.07001 0.00000 0.00002 -0.00001 0.00001 2.07002 R21 2.06616 0.00000 0.00001 0.00000 0.00001 2.06617 R22 2.87328 0.00001 0.00003 0.00001 0.00004 2.87331 R23 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R24 2.06966 0.00000 0.00000 0.00000 0.00000 2.06967 R25 2.06461 0.00000 0.00001 0.00000 0.00001 2.06461 R26 2.75311 -0.00007 -0.00004 0.00001 -0.00003 2.75307 R27 2.76603 0.00005 0.00009 0.00001 0.00011 2.76613 R28 2.06665 -0.00001 0.00005 -0.00002 0.00004 2.06669 R29 2.06966 0.00000 0.00001 0.00001 0.00002 2.06968 R30 2.87248 0.00002 0.00000 0.00002 0.00002 2.87249 R31 2.06114 0.00003 0.00000 -0.00001 -0.00001 2.06113 R32 2.06655 -0.00001 -0.00001 -0.00001 -0.00002 2.06654 R33 2.86946 -0.00001 -0.00005 0.00001 -0.00004 2.86943 R34 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 R35 2.06662 0.00000 0.00001 0.00000 0.00001 2.06663 R36 2.06913 0.00000 0.00001 0.00000 0.00001 2.06913 R37 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R38 2.06587 0.00000 -0.00001 0.00001 0.00000 2.06587 R39 2.06744 -0.00001 0.00002 -0.00002 0.00000 2.06744 R40 2.07814 0.00000 0.00005 -0.00002 0.00002 2.07817 R41 2.07743 0.00000 -0.00004 0.00002 -0.00003 2.07740 R42 2.07775 0.00000 0.00002 0.00000 0.00003 2.07778 A1 2.24855 -0.00001 -0.00008 -0.00020 -0.00029 2.24826 A2 1.83564 0.00001 -0.00023 0.00007 -0.00016 1.83548 A3 1.80087 0.00002 -0.00052 0.00009 -0.00043 1.80044 A4 1.80522 0.00002 0.00021 0.00007 0.00028 1.80550 A5 1.95840 0.00005 0.00008 -0.00003 0.00005 1.95845 A6 1.75206 -0.00011 0.00084 0.00007 0.00091 1.75297 A7 2.56707 0.00005 -0.00161 -0.00009 -0.00171 2.56536 A8 1.91849 -0.00002 -0.00093 -0.00006 -0.00099 1.91750 A9 1.99951 0.00001 0.00027 -0.00013 0.00014 1.99966 A10 2.00847 0.00004 0.00053 0.00019 0.00072 2.00919 A11 1.83206 -0.00001 -0.00007 0.00002 -0.00005 1.83201 A12 1.83639 0.00000 0.00000 -0.00002 -0.00002 1.83636 A13 1.85387 -0.00002 0.00015 0.00000 0.00015 1.85402 A14 1.64641 0.00001 -0.00237 -0.00053 -0.00289 1.64352 A15 1.56257 0.00002 0.00101 0.00065 0.00166 1.56423 A16 2.13174 0.00003 -0.00012 0.00003 -0.00009 2.13165 A17 2.13246 -0.00005 -0.00001 -0.00004 -0.00005 2.13241 A18 2.01016 0.00003 0.00017 0.00001 0.00019 2.01035 A19 1.88392 -0.00001 -0.00002 0.00002 0.00000 1.88392 A20 1.83962 -0.00001 -0.00006 -0.00002 -0.00008 1.83955 A21 1.94616 0.00003 0.00000 0.00003 0.00003 1.94618 A22 1.90011 0.00001 0.00003 -0.00001 0.00002 1.90014 A23 1.95858 -0.00001 0.00008 -0.00002 0.00006 1.95864 A24 1.93080 -0.00001 -0.00004 0.00000 -0.00004 1.93076 A25 1.95802 0.00002 0.00005 0.00003 0.00008 1.95810 A26 1.90818 -0.00001 0.00000 -0.00005 -0.00004 1.90814 A27 1.92598 0.00001 -0.00002 0.00004 0.00001 1.92599 A28 1.88020 0.00000 -0.00002 -0.00001 -0.00002 1.88017 A29 1.90730 -0.00001 -0.00004 -0.00001 -0.00005 1.90725 A30 1.88209 0.00000 0.00003 -0.00001 0.00002 1.88211 A31 1.88426 0.00001 0.00009 0.00000 0.00009 1.88435 A32 1.83373 0.00000 -0.00003 0.00001 -0.00002 1.83371 A33 1.96672 0.00000 0.00005 0.00001 0.00006 1.96678 A34 1.88104 0.00000 -0.00002 -0.00001 -0.00003 1.88101 A35 1.95447 0.00000 -0.00003 0.00001 -0.00003 1.95444 A36 1.93756 0.00000 -0.00005 -0.00002 -0.00006 1.93749 A37 1.95304 0.00000 0.00005 0.00000 0.00005 1.95309 A38 1.90392 0.00001 -0.00005 0.00001 -0.00004 1.90388 A39 1.93220 0.00000 0.00002 -0.00001 0.00001 1.93221 A40 1.87725 0.00000 0.00000 -0.00001 -0.00001 1.87724 A41 1.90067 0.00000 -0.00002 0.00001 -0.00001 1.90066 A42 1.89514 0.00000 -0.00001 0.00000 0.00000 1.89513 A43 2.10223 0.00004 -0.00078 -0.00002 -0.00080 2.10143 A44 2.15930 0.00003 0.00051 0.00006 0.00058 2.15988 A45 2.00430 -0.00007 0.00017 -0.00004 0.00013 2.00443 A46 1.83676 0.00001 0.00008 -0.00011 -0.00003 1.83673 A47 1.88035 0.00001 -0.00007 0.00013 0.00006 1.88041 A48 1.96123 0.00000 0.00014 0.00004 0.00018 1.96141 A49 1.87996 0.00000 -0.00009 -0.00002 -0.00010 1.87985 A50 1.94137 -0.00001 -0.00002 -0.00011 -0.00013 1.94124 A51 1.95801 0.00000 -0.00005 0.00006 0.00001 1.95802 A52 1.85494 0.00010 0.00002 0.00001 0.00003 1.85497 A53 1.88078 -0.00001 -0.00008 0.00006 -0.00002 1.88075 A54 1.93882 -0.00006 -0.00015 0.00001 -0.00013 1.93869 A55 1.88366 -0.00004 0.00014 0.00000 0.00014 1.88381 A56 1.94324 -0.00001 0.00007 -0.00007 0.00000 1.94324 A57 1.95795 0.00003 0.00000 0.00000 0.00000 1.95795 A58 0.74505 0.00000 0.00015 0.00002 0.00016 0.74521 A59 2.48492 -0.00004 -0.00144 -0.00063 -0.00207 2.48285 A60 2.55937 -0.00001 -0.00030 -0.00002 -0.00033 2.55904 A61 1.90853 0.00000 0.00003 -0.00001 0.00002 1.90854 A62 1.92829 -0.00001 0.00004 -0.00001 0.00002 1.92832 A63 1.95558 0.00001 -0.00002 0.00002 0.00000 1.95558 A64 1.88431 0.00000 -0.00001 -0.00001 -0.00002 1.88429 A65 1.88156 0.00000 0.00002 0.00001 0.00002 1.88158 A66 1.90366 0.00000 -0.00004 0.00000 -0.00004 1.90361 A67 1.90592 0.00001 -0.00008 0.00001 -0.00007 1.90585 A68 1.93108 -0.00001 -0.00001 0.00001 0.00000 1.93108 A69 1.95021 0.00001 0.00001 0.00001 0.00003 1.95023 A70 1.89711 -0.00001 0.00003 -0.00002 0.00001 1.89712 A71 1.87988 0.00000 0.00001 -0.00002 0.00000 1.87988 A72 1.89826 0.00000 0.00004 0.00000 0.00004 1.89830 A73 1.96514 0.00003 0.00019 0.00010 0.00029 1.96543 A74 1.97154 -0.00002 0.00013 -0.00007 0.00006 1.97159 A75 1.96534 -0.00001 -0.00026 -0.00002 -0.00028 1.96506 A76 1.85338 0.00000 -0.00007 0.00003 -0.00004 1.85334 A77 1.84600 -0.00002 -0.00011 0.00003 -0.00008 1.84592 A78 1.85262 0.00002 0.00010 -0.00006 0.00004 1.85266 D1 2.15360 0.00001 -0.00065 0.00003 -0.00062 2.15299 D2 -0.83873 0.00001 -0.00104 0.00001 -0.00103 -0.83976 D3 -0.23953 0.00001 -0.00053 0.00019 -0.00035 -0.23988 D4 3.05132 0.00001 -0.00093 0.00017 -0.00076 3.05056 D5 -2.26464 -0.00001 -0.00098 0.00017 -0.00081 -2.26545 D6 1.02622 -0.00001 -0.00138 0.00015 -0.00122 1.02499 D7 2.94827 -0.00004 0.00093 0.00038 0.00131 2.94958 D8 -0.40285 -0.00004 0.00041 0.00037 0.00078 -0.40208 D9 -0.85129 0.00000 0.00038 0.00015 0.00053 -0.85076 D10 2.08077 0.00001 -0.00014 0.00014 0.00000 2.08077 D11 1.05571 -0.00002 0.00106 0.00026 0.00132 1.05702 D12 -2.29542 -0.00001 0.00054 0.00024 0.00078 -2.29464 D13 -0.41821 0.00000 0.00097 0.00067 0.00164 -0.41657 D14 1.63931 -0.00002 0.00040 0.00057 0.00097 1.64027 D15 -2.48719 -0.00001 0.00130 0.00061 0.00192 -2.48527 D16 -2.07118 0.00001 0.00484 -0.00136 0.00349 -2.06769 D17 0.02820 0.00001 0.00499 -0.00130 0.00369 0.03188 D18 2.12672 0.00001 0.00503 -0.00145 0.00358 2.13030 D19 1.35262 0.00006 0.00098 0.00061 0.00159 1.35421 D20 -2.82458 0.00004 -0.00007 0.00048 0.00041 -2.82418 D21 -0.88473 0.00002 -0.00004 0.00046 0.00042 -0.88431 D22 -1.39448 -0.00004 0.00102 0.00024 0.00126 -1.39322 D23 2.77439 -0.00004 0.00187 0.00022 0.00209 2.77648 D24 0.83757 -0.00002 0.00190 0.00021 0.00210 0.83967 D25 0.51198 -0.00001 0.00034 -0.00008 0.00026 0.51224 D26 2.74058 0.00000 0.00047 0.00013 0.00061 2.74119 D27 -0.51065 0.00000 -0.00044 0.00006 -0.00038 -0.51103 D28 -2.57943 0.00007 0.00196 0.00120 0.00316 -2.57627 D29 -2.36351 0.00001 0.00051 0.00035 0.00086 -2.36265 D30 -0.33512 0.00001 0.00051 0.00034 0.00085 -0.33427 D31 1.76078 0.00001 0.00042 0.00034 0.00076 1.76154 D32 0.63857 0.00001 0.00086 0.00036 0.00122 0.63979 D33 2.66695 0.00001 0.00086 0.00035 0.00121 2.66817 D34 -1.52033 0.00001 0.00078 0.00035 0.00113 -1.51920 D35 -2.52606 0.00000 0.00086 0.00000 0.00087 -2.52520 D36 -0.52227 0.00001 0.00087 0.00000 0.00086 -0.52140 D37 1.58954 0.00000 0.00081 -0.00001 0.00080 1.59034 D38 0.75511 0.00000 0.00052 -0.00001 0.00050 0.75562 D39 2.75891 0.00000 0.00052 -0.00002 0.00050 2.75941 D40 -1.41247 0.00000 0.00047 -0.00003 0.00044 -1.41203 D41 1.02859 0.00001 0.00007 0.00008 0.00015 1.02874 D42 3.11324 0.00001 0.00008 0.00006 0.00014 3.11338 D43 -1.10269 0.00000 0.00010 0.00004 0.00015 -1.10254 D44 -1.08741 0.00000 0.00004 0.00004 0.00009 -1.08732 D45 0.99725 0.00000 0.00005 0.00003 0.00008 0.99732 D46 3.06450 0.00000 0.00008 0.00001 0.00009 3.06458 D47 3.06991 0.00000 -0.00003 0.00007 0.00004 3.06995 D48 -1.12863 0.00000 -0.00002 0.00006 0.00003 -1.12859 D49 0.93863 0.00000 0.00000 0.00004 0.00004 0.93867 D50 1.09595 0.00000 0.00039 -0.00002 0.00036 1.09632 D51 -3.11217 0.00000 0.00039 -0.00003 0.00036 -3.11181 D52 -1.02779 0.00000 0.00037 -0.00002 0.00034 -1.02745 D53 -1.03243 -0.00001 0.00027 -0.00004 0.00023 -1.03221 D54 1.04262 -0.00001 0.00027 -0.00004 0.00022 1.04285 D55 3.12701 0.00000 0.00024 -0.00004 0.00020 3.12721 D56 -3.13579 0.00000 0.00035 -0.00002 0.00033 -3.13547 D57 -1.06074 0.00000 0.00035 -0.00002 0.00033 -1.06041 D58 1.02365 0.00000 0.00033 -0.00002 0.00031 1.02395 D59 -0.62712 0.00001 0.00035 -0.00020 0.00016 -0.62696 D60 -2.62939 0.00000 0.00045 -0.00019 0.00026 -2.62912 D61 1.48820 0.00000 0.00047 -0.00038 0.00008 1.48828 D62 2.70629 0.00000 0.00078 -0.00020 0.00058 2.70688 D63 0.70402 -0.00001 0.00087 -0.00019 0.00069 0.70471 D64 -1.46158 -0.00001 0.00090 -0.00038 0.00051 -1.46107 D65 -0.34792 -0.00005 0.00051 0.00024 0.00074 -0.34718 D66 -2.36347 -0.00005 0.00037 0.00021 0.00058 -2.36289 D67 1.76845 -0.00004 0.00052 0.00016 0.00068 1.76913 D68 2.59477 -0.00003 -0.00010 0.00022 0.00013 2.59490 D69 0.57922 -0.00003 -0.00023 0.00019 -0.00004 0.57918 D70 -1.57204 -0.00002 -0.00009 0.00015 0.00006 -1.57197 D71 -3.11960 0.00001 -0.00033 0.00026 -0.00007 -3.11967 D72 -1.03221 0.00000 -0.00034 0.00024 -0.00010 -1.03231 D73 1.08571 0.00000 -0.00030 0.00027 -0.00003 1.08568 D74 -1.06537 0.00001 -0.00014 0.00007 -0.00007 -1.06544 D75 1.02202 0.00000 -0.00016 0.00006 -0.00010 1.02192 D76 3.13994 0.00000 -0.00011 0.00008 -0.00004 3.13991 D77 1.04172 0.00000 -0.00030 0.00001 -0.00029 1.04143 D78 3.12911 0.00000 -0.00032 0.00000 -0.00032 3.12879 D79 -1.03616 0.00000 -0.00027 0.00002 -0.00025 -1.03641 D80 -2.72672 0.00000 -0.00435 -0.00233 -0.00668 -2.73340 D81 -1.37671 -0.00006 -0.00618 -0.00310 -0.00928 -1.38599 D82 -0.71312 0.00002 -0.00437 -0.00226 -0.00663 -0.71975 D83 0.63688 -0.00004 -0.00619 -0.00303 -0.00923 0.62765 D84 1.44293 0.00001 -0.00422 -0.00231 -0.00653 1.43640 D85 2.79293 -0.00004 -0.00605 -0.00309 -0.00913 2.78380 D86 3.12791 -0.00003 0.00012 -0.00003 0.00009 3.12801 D87 -1.08369 -0.00004 0.00014 -0.00005 0.00009 -1.08360 D88 1.04287 -0.00004 0.00010 -0.00004 0.00006 1.04292 D89 -1.09154 0.00004 0.00009 -0.00005 0.00004 -1.09150 D90 0.98004 0.00004 0.00011 -0.00008 0.00004 0.98008 D91 3.10660 0.00004 0.00007 -0.00007 0.00000 3.10660 D92 1.02160 0.00000 0.00033 -0.00011 0.00022 1.02182 D93 3.09318 -0.00001 0.00035 -0.00013 0.00022 3.09340 D94 -1.06344 0.00000 0.00030 -0.00012 0.00018 -1.06326 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.021028 0.001800 NO RMS Displacement 0.004011 0.001200 NO Predicted change in Energy=-3.491690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.478137 -0.287801 0.894571 2 12 0 3.821791 -0.459058 -0.217370 3 17 0 1.295187 -1.125221 -0.430992 4 17 0 -0.755868 -0.408033 3.185017 5 6 0 3.770278 1.498899 0.626543 6 1 0 4.744896 1.737147 1.078093 7 1 0 3.588526 2.306358 -0.100342 8 1 0 3.035311 1.640615 1.434006 9 8 0 -2.164431 -1.187185 0.162834 10 6 0 -3.053174 -1.979512 1.010552 11 1 0 -3.308406 -2.894596 0.468560 12 1 0 -2.459058 -2.242586 1.887027 13 6 0 -4.285451 -1.189858 1.416855 14 1 0 -4.863075 -0.850418 0.551042 15 1 0 -4.938216 -1.824426 2.025051 16 1 0 -4.000442 -0.325149 2.022109 17 6 0 -2.462069 -1.234258 -1.260999 18 1 0 -3.547282 -1.147668 -1.382358 19 1 0 -2.006654 -0.331256 -1.676507 20 6 0 -1.911843 -2.481612 -1.934242 21 1 0 -2.362574 -3.394189 -1.533451 22 1 0 -2.141765 -2.441979 -3.004323 23 1 0 -0.827598 -2.539685 -1.813007 24 8 0 -0.732128 1.601943 0.187560 25 6 0 -1.895588 2.385904 0.580266 26 1 0 -2.715882 1.666249 0.652922 27 1 0 -2.127220 3.073327 -0.240295 28 6 0 0.309960 2.355672 -0.511425 29 1 0 1.257312 1.883165 -0.248946 30 1 0 0.316282 3.371106 -0.105548 31 6 0 0.081739 2.339689 -2.012526 32 1 0 0.867366 2.921711 -2.505136 33 1 0 0.129251 1.316610 -2.395987 34 1 0 -0.882691 2.779910 -2.286329 35 6 0 -1.684646 3.114726 1.897422 36 1 0 -2.595146 3.667145 2.153189 37 1 0 -1.468190 2.404983 2.700244 38 1 0 -0.864383 3.835947 1.834641 39 6 0 5.010325 -2.014915 -1.015445 40 1 0 4.760137 -2.244007 -2.061535 41 1 0 6.085070 -1.784261 -1.000804 42 1 0 4.892907 -2.960227 -0.466329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.444673 0.000000 3 Cl 2.367079 2.621667 0.000000 4 Cl 2.310354 5.703841 4.218614 0.000000 5 C 4.616618 2.132708 3.759051 5.537885 0.000000 6 H 5.604834 2.711764 4.729798 6.268918 1.100245 7 H 4.925166 2.777703 4.140589 6.085660 1.101538 8 H 4.044019 2.784640 3.762459 4.651455 1.101025 9 O 2.046441 6.042316 3.510758 3.424138 6.530762 10 C 3.083205 7.147357 4.660054 3.532062 7.668527 11 H 3.871342 7.565848 5.013277 4.480802 8.332798 12 H 2.954692 6.859921 4.551490 2.819791 7.375104 13 C 3.947421 8.302538 5.878965 4.024377 8.529290 14 H 4.434212 8.727572 6.242122 4.899253 8.947613 15 H 4.850929 9.144966 6.736196 4.565494 9.425401 16 H 3.698563 8.137599 5.890798 3.447679 8.103014 17 C 3.078676 6.416930 3.849385 4.833304 7.062231 18 H 3.917069 7.492303 4.935089 5.403700 8.036584 19 H 2.991437 6.009675 3.617160 5.020436 6.482782 20 C 3.856229 6.317668 3.792703 5.642945 7.395173 21 H 4.369902 6.970899 4.443292 5.810557 8.137553 22 H 4.754946 6.874815 4.490938 6.660749 7.979095 23 H 3.538938 5.337779 2.901187 5.434089 6.588022 24 O 2.033595 5.014965 3.453988 3.609060 4.524929 25 C 3.042475 6.435717 4.850947 3.986197 5.735064 26 H 2.980640 6.929323 5.005582 3.815208 6.488372 27 H 3.912106 6.918742 5.420059 5.072793 6.165282 28 C 3.096106 4.510225 3.618530 4.736849 3.742035 29 H 3.005412 3.473264 3.014127 4.592883 2.688706 30 H 3.875428 5.193386 4.613147 5.124374 3.996399 31 C 3.958330 5.004354 3.997413 5.938519 4.612693 32 H 4.865115 5.039057 4.567577 6.789692 4.500967 33 H 3.710907 4.640498 3.344122 5.908082 4.735609 34 H 4.437639 6.074838 4.841020 6.333616 5.637015 35 C 3.746807 6.896748 5.681379 3.863983 5.829427 36 H 4.659124 7.988878 6.691745 4.588538 6.895691 37 H 3.389948 6.685739 5.468385 2.942018 5.706380 38 H 4.247141 6.679674 5.866005 4.454958 5.329294 39 C 6.062532 2.114291 3.864634 7.312655 4.071945 40 H 6.324936 2.732669 3.989515 7.830927 4.713272 41 H 6.993392 2.737219 4.868471 8.137170 4.334244 42 H 6.151587 2.732236 4.038823 7.194072 4.726359 6 7 8 9 10 6 H 0.000000 7 H 1.746397 0.000000 8 H 1.748907 1.761672 0.000000 9 O 7.558322 6.735773 6.053896 0.000000 10 C 8.638751 7.982165 7.096075 1.461599 0.000000 11 H 9.310223 8.656862 7.857669 2.077835 1.093745 12 H 8.269801 7.824053 6.743335 2.042919 1.091050 13 C 9.498910 8.747854 7.848913 2.464001 1.518928 14 H 9.964255 9.045391 8.328828 2.747143 2.182142 15 H 10.360704 9.710098 8.713953 3.401148 2.146309 16 H 9.034665 8.307952 7.328841 2.751535 2.158120 17 C 8.138854 7.105828 6.763810 1.455371 2.462672 18 H 9.117905 8.030792 7.683551 2.073995 2.581110 19 H 7.579548 6.383365 6.243796 2.034867 3.321481 20 C 8.437077 7.519436 7.267199 2.477311 3.197898 21 H 9.146962 8.364547 7.955641 2.790611 2.991687 22 H 9.030909 7.988495 7.947858 3.406744 4.142917 23 H 7.596212 6.776393 6.552867 2.742321 3.638607 24 O 5.550597 4.387157 3.968466 3.135497 4.346423 25 C 6.690647 5.526760 5.059456 3.607422 4.536739 26 H 7.473220 6.381435 5.804048 2.947265 3.678756 27 H 7.123869 5.768673 5.613170 4.279703 5.287077 28 C 4.751610 3.304605 3.423966 4.373680 5.693936 29 H 3.734381 2.373971 2.460171 4.615727 5.923419 30 H 4.866565 3.441119 3.571827 5.196536 6.420906 31 C 5.626724 3.994386 4.592481 4.713418 6.133692 32 H 5.410911 3.683260 4.675257 5.761327 7.193933 33 H 5.792259 4.268041 4.818611 4.251769 5.709357 34 H 6.639008 4.999458 5.521741 4.835194 6.183245 35 C 6.626314 5.696566 4.966463 4.663200 5.348894 36 H 7.665308 6.720710 6.027113 5.264176 5.779285 37 H 6.455991 5.781297 4.740163 4.452738 4.958935 38 H 6.036667 5.090403 4.493062 5.451322 6.268133 39 C 4.304802 4.640294 4.823214 7.317828 8.314201 40 H 5.070215 5.091637 5.503101 7.349444 8.399732 41 H 4.303277 4.876139 5.192216 8.352534 9.359016 42 H 4.946965 5.438039 5.313161 7.303804 8.141449 11 12 13 14 15 11 H 0.000000 12 H 1.777233 0.000000 13 C 2.181745 2.159864 0.000000 14 H 2.569525 3.082578 1.094760 0.000000 15 H 2.494836 2.517963 1.094842 1.768343 0.000000 16 H 3.081312 2.463875 1.093291 1.784399 1.768406 17 C 2.542515 3.305572 3.240000 3.032434 4.156649 18 H 2.556310 3.615517 2.895215 2.357479 3.742076 19 H 3.587002 4.068984 3.936877 3.659323 4.952286 20 C 2.809698 3.867645 4.304939 4.188938 5.026612 21 H 2.269855 3.610425 4.154616 4.131390 4.664871 22 H 3.691454 4.905684 5.070504 4.751759 5.787582 23 H 3.389088 4.054649 4.920445 4.972667 5.669167 24 O 5.189897 4.544324 4.683100 4.817771 5.727788 25 C 5.467377 4.842318 4.381484 4.390969 5.391833 26 H 4.602867 4.107064 3.347311 3.309748 4.359624 27 H 6.124849 5.735377 5.057554 4.848391 6.084527 28 C 6.451222 5.879117 6.116115 6.178037 7.172885 29 H 6.647375 5.949420 6.552907 6.750673 7.569799 30 H 7.261335 6.571637 6.655528 6.714024 7.690432 31 C 6.711677 6.531417 6.579567 6.418710 7.670842 32 H 7.753023 7.551566 7.670628 7.510468 8.760889 33 H 6.144703 6.140964 6.348996 6.189048 7.422325 34 H 6.758219 6.717686 6.407137 6.088794 7.499012 35 C 6.386720 5.413004 5.052186 5.257140 5.915845 36 H 6.811986 5.917287 5.195171 5.302712 5.971913 37 H 6.037578 4.821104 4.744148 5.171262 5.512247 38 H 7.289693 6.284448 6.094011 6.292788 6.976545 39 C 8.495728 8.016724 9.644079 10.064490 10.404536 40 H 8.480921 8.228482 9.748492 10.068458 10.532534 41 H 9.572318 9.030601 10.665182 11.096944 11.431109 42 H 8.254687 7.752721 9.535348 10.033221 10.205293 16 17 18 19 20 16 H 0.000000 17 C 3.737896 0.000000 18 H 3.531612 1.095406 0.000000 19 H 4.201783 1.093372 1.768215 0.000000 20 C 4.966416 1.520492 2.181431 2.167821 0.000000 21 H 4.974296 2.179319 2.544252 3.086860 1.093887 22 H 5.762002 2.144846 2.506290 2.497299 1.095220 23 H 5.447863 2.163410 3.085425 2.507182 1.092546 24 O 4.214395 3.624231 4.236755 2.972612 4.750704 25 C 3.722784 4.100821 4.366476 3.533882 5.478661 26 H 2.736866 3.484316 3.570955 3.149487 4.954256 27 H 4.491889 4.439510 4.597573 3.697083 5.811470 28 C 5.673197 4.597130 5.283013 3.734127 5.510003 29 H 6.138266 4.957456 5.792641 4.194647 5.651110 30 H 6.068223 5.501243 6.080846 4.644505 6.524030 31 C 6.328020 4.450713 5.072332 3.407087 5.217800 32 H 7.398215 5.468554 6.108157 4.419096 6.102935 33 H 6.266523 3.809208 4.540595 2.791990 4.336561 34 H 6.158279 4.433879 4.831467 3.363708 5.372777 35 C 4.148638 5.430808 5.691605 4.975083 6.786182 36 H 4.234436 5.974792 6.048890 5.567773 7.414931 37 H 3.784942 5.470221 5.797551 5.189692 6.749378 38 H 5.213897 6.151631 6.510256 5.567631 7.430558 39 C 9.657948 7.517073 8.609261 7.246358 6.998457 40 H 9.854232 7.336259 8.406928 7.042466 6.677422 41 H 10.629420 8.568768 9.660902 8.248867 8.081350 42 H 9.603521 7.596455 8.681087 7.481976 6.977712 21 22 23 24 25 21 H 0.000000 22 H 1.766048 0.000000 23 H 1.778899 1.776461 0.000000 24 O 5.530060 5.341207 4.600484 0.000000 25 C 6.172143 6.018167 5.579407 1.456864 0.000000 26 H 5.523866 5.530153 5.228413 2.038622 1.093647 27 H 6.599728 6.169170 5.972297 2.072272 1.095228 28 C 6.422451 5.936578 5.191596 1.463774 2.461128 29 H 6.527173 6.152454 5.133686 2.056087 3.298654 30 H 7.415146 6.945275 6.257901 2.077261 2.516612 31 C 6.251522 5.365815 4.967392 2.459070 3.261063 32 H 7.160117 6.170350 5.760103 3.398643 4.176208 33 H 5.398591 4.433348 4.015773 2.738267 3.755190 34 H 6.393464 5.419309 5.340895 2.744158 3.065709 35 C 7.388941 7.423815 6.817197 2.473749 1.520058 36 H 7.969181 8.007926 7.574936 3.405818 2.145937 37 H 7.235641 7.515905 6.725290 2.738657 2.162715 38 H 8.115632 8.028675 7.345431 2.778694 2.177031 39 C 7.518668 7.435752 5.915474 6.892361 8.342969 40 H 7.234279 6.968808 5.601069 7.072109 8.527242 41 H 8.616163 8.492791 7.001094 7.704075 9.142263 42 H 7.346365 7.496439 5.891908 7.272000 8.704030 26 27 28 29 30 26 H 0.000000 27 H 1.767548 0.000000 28 C 3.314624 2.555071 0.000000 29 H 4.080035 3.587703 1.090703 0.000000 30 H 3.560314 2.465265 1.093564 1.766372 0.000000 31 C 3.922348 2.925496 1.518435 2.168087 2.180687 32 H 4.938540 3.757664 2.146156 2.514165 2.502733 33 H 4.184839 3.581163 2.159603 2.490641 3.082539 34 H 3.638684 2.412717 2.180064 3.087830 2.557900 35 C 2.170326 2.183441 3.218254 3.844314 2.842768 36 H 2.503789 2.510048 4.154488 4.877936 3.696748 37 H 2.508783 3.086709 3.671385 4.049491 3.462687 38 H 3.087409 2.545918 3.012361 3.557566 2.318271 39 C 8.719444 8.799750 6.438128 5.465131 7.202165 40 H 8.862801 8.889692 6.585131 5.708661 7.423155 41 H 9.596749 9.571637 7.122530 6.109219 7.788338 42 H 8.975003 9.259430 7.018847 6.059971 7.820578 31 32 33 34 35 31 C 0.000000 32 H 1.094817 0.000000 33 H 1.093614 1.770050 0.000000 34 H 1.094937 1.769374 1.782498 0.000000 35 C 4.359873 5.092399 4.995679 4.273055 0.000000 36 H 5.126503 5.851893 5.800204 4.840352 1.095259 37 H 4.961526 5.728683 5.450500 5.034808 1.093212 38 H 4.234929 4.761138 5.023204 4.254167 1.094044 39 C 6.651894 6.614647 6.068759 7.702800 8.923040 40 H 6.549815 6.483447 5.851064 7.558557 9.269552 41 H 7.353267 7.185654 6.858113 8.428163 9.631629 42 H 7.323057 7.413427 6.686354 8.343806 9.260485 36 37 38 39 40 36 H 0.000000 37 H 1.778299 0.000000 38 H 1.767910 1.778063 0.000000 39 C 10.008458 8.678307 8.767426 0.000000 40 H 10.334689 9.114807 9.153210 1.099719 0.000000 41 H 10.724349 9.396769 9.376641 1.099315 1.758399 42 H 10.337063 8.903720 9.199393 1.099514 1.753648 41 42 41 H 0.000000 42 H 1.757786 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 0.462333 -0.072063 -0.565834 2 12 0 -3.973962 -0.322789 -0.458395 3 17 0 -1.544359 -1.162380 0.056630 4 17 0 1.219007 0.472455 -2.679759 5 6 0 -3.760958 1.790812 -0.647507 6 1 0 -4.619961 2.205564 -1.195809 7 1 0 -3.743509 2.336836 0.309017 8 1 0 -2.873052 2.122815 -1.207554 9 8 0 1.962986 -1.239831 0.190658 10 6 0 3.017220 -1.795627 -0.655481 11 1 0 3.159452 -2.842530 -0.372566 12 1 0 2.623983 -1.755210 -1.672400 13 6 0 4.301143 -0.991455 -0.545977 14 1 0 4.679899 -0.954957 0.480528 15 1 0 5.072829 -1.454126 -1.169767 16 1 0 4.143588 0.027691 -0.909024 17 6 0 1.953226 -1.720807 1.564220 18 1 0 2.987515 -1.734576 1.924735 19 1 0 1.413000 -0.956313 2.129167 20 6 0 1.283162 -3.078361 1.705491 21 1 0 1.815777 -3.856063 1.150434 22 1 0 1.281315 -3.368627 2.761545 23 1 0 0.249564 -3.037476 1.353836 24 8 0 0.545872 1.508270 0.711302 25 6 0 1.759707 2.306851 0.817727 26 1 0 2.582588 1.595885 0.701715 27 1 0 1.807069 2.707980 1.835752 28 6 0 -0.626479 2.079626 1.375968 29 1 0 -1.493082 1.759104 0.796401 30 1 0 -0.555022 3.168259 1.300778 31 6 0 -0.720669 1.609425 2.816691 32 1 0 -1.597349 2.063441 3.289899 33 1 0 -0.839940 0.523109 2.857714 34 1 0 0.160492 1.894856 3.400620 35 6 0 1.826154 3.401940 -0.234386 36 1 0 2.765667 3.953423 -0.121363 37 1 0 1.790053 2.973445 -1.239473 38 1 0 1.005378 4.117307 -0.127100 39 6 0 -5.291792 -1.975766 -0.423515 40 1 0 -5.266595 -2.516458 0.533772 41 1 0 -6.340968 -1.691372 -0.587352 42 1 0 -5.053321 -2.722383 -1.194635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3624115 0.2116902 0.1879493 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 968.1831003260 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= 8701 LenP2D= 23354. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000549 0.000037 -0.000235 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977410106 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8701 LenP2D= 23354. 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 0.000078267 -0.000000278 -0.000020730 2 12 0.000098065 0.000020252 0.000041496 3 17 0.000000698 -0.000016259 -0.000007642 4 17 0.000009140 -0.000010350 -0.000007571 5 6 -0.000005313 -0.000029504 0.000012262 6 1 -0.000019003 0.000030129 0.000003680 7 1 -0.000000783 0.000006958 -0.000034845 8 1 0.000018873 0.000032567 -0.000051990 9 8 -0.000039059 -0.000007747 0.000012957 10 6 -0.000011902 0.000030394 -0.000022511 11 1 0.000002208 -0.000004378 0.000005340 12 1 0.000002115 0.000010243 0.000007704 13 6 0.000005063 -0.000011235 -0.000015470 14 1 -0.000004667 -0.000003273 0.000013830 15 1 0.000006770 0.000001030 0.000011897 16 1 -0.000007096 0.000004987 0.000001867 17 6 0.000012121 0.000028015 0.000035659 18 1 0.000009057 -0.000004576 -0.000003699 19 1 0.000000077 -0.000012551 0.000002555 20 6 0.000006151 -0.000006065 -0.000006976 21 1 0.000002559 -0.000002931 0.000011112 22 1 -0.000002770 -0.000012311 0.000010934 23 1 -0.000000721 0.000002399 0.000004261 24 8 -0.000157036 -0.000016799 0.000076623 25 6 0.000050796 -0.000029565 -0.000085287 26 1 -0.000002689 0.000016503 0.000000115 27 1 0.000006427 0.000009708 0.000002023 28 6 0.000043113 0.000038143 -0.000049313 29 1 -0.000057970 -0.000066182 0.000098920 30 1 -0.000003681 -0.000004856 -0.000004550 31 6 -0.000014290 -0.000001748 -0.000002564 32 1 0.000000291 -0.000003624 -0.000007272 33 1 0.000007372 -0.000003478 0.000002823 34 1 0.000005301 -0.000001939 -0.000010729 35 6 0.000012004 0.000027081 -0.000010872 36 1 0.000001397 -0.000005118 0.000007288 37 1 -0.000002547 0.000001546 -0.000002320 38 1 -0.000009958 0.000003639 -0.000002497 39 6 -0.000041276 -0.000020811 -0.000020032 40 1 0.000010094 -0.000010621 0.000004671 41 1 -0.000002290 0.000023894 0.000010006 42 1 -0.000004907 -0.000001286 -0.000011151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157036 RMS 0.000028822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155968 RMS 0.000025089 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 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= 1.57D-07 DEPred=-3.49D-07 R=-4.48D-01 Trust test=-4.48D-01 RLast= 2.33D-02 DXMaxT set to 2.54D-01 ITU= -1 -1 0 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 -1 ITU= 0 Eigenvalues --- 0.00025 0.00069 0.00171 0.00233 0.00440 Eigenvalues --- 0.00467 0.00501 0.00513 0.00554 0.00583 Eigenvalues --- 0.00890 0.00984 0.01040 0.01104 0.01147 Eigenvalues --- 0.01394 0.02042 0.02414 0.03704 0.04019 Eigenvalues --- 0.04390 0.04504 0.04848 0.05095 0.05351 Eigenvalues --- 0.05366 0.05428 0.05469 0.05522 0.05526 Eigenvalues --- 0.05571 0.05642 0.05830 0.05847 0.05860 Eigenvalues --- 0.05897 0.06121 0.07031 0.07917 0.08056 Eigenvalues --- 0.08401 0.09084 0.09310 0.09487 0.09729 Eigenvalues --- 0.10130 0.10899 0.11025 0.11158 0.11501 Eigenvalues --- 0.12803 0.12869 0.13007 0.13078 0.13436 Eigenvalues --- 0.13724 0.13941 0.14290 0.14825 0.15343 Eigenvalues --- 0.15744 0.15846 0.15974 0.15986 0.16003 Eigenvalues --- 0.16010 0.16027 0.16038 0.16052 0.16067 Eigenvalues --- 0.16131 0.16140 0.16342 0.16494 0.17335 Eigenvalues --- 0.19517 0.21621 0.22268 0.22456 0.23135 Eigenvalues --- 0.23897 0.24479 0.24796 0.26367 0.30070 Eigenvalues --- 0.30471 0.30513 0.30775 0.31101 0.31350 Eigenvalues --- 0.33637 0.33665 0.33738 0.33774 0.34118 Eigenvalues --- 0.34193 0.34200 0.34228 0.34250 0.34263 Eigenvalues --- 0.34271 0.34275 0.34295 0.34326 0.34338 Eigenvalues --- 0.34379 0.34394 0.34403 0.34446 0.34449 Eigenvalues --- 0.34504 0.34575 0.34657 0.34910 0.36233 Eigenvalues --- 0.36804 0.36880 0.37906 0.44592 1.57899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.32355081D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.98781 -2.08315 -1.13465 1.75406 -0.52407 Iteration 1 RMS(Cart)= 0.00721754 RMS(Int)= 0.00002980 Iteration 2 RMS(Cart)= 0.00004997 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47313 0.00001 -0.00070 0.00003 -0.00067 4.47246 R2 4.36594 -0.00001 0.00011 -0.00002 0.00008 4.36602 R3 3.86721 0.00001 -0.00043 -0.00002 -0.00045 3.86676 R4 3.84294 -0.00001 0.00009 -0.00001 0.00008 3.84302 R5 4.03023 -0.00001 0.00016 0.00000 0.00016 4.03040 R6 3.99543 0.00000 0.00006 0.00000 0.00005 3.99549 R7 2.07916 -0.00001 0.00006 0.00001 0.00007 2.07923 R8 2.08161 0.00002 0.00002 0.00002 0.00004 2.08165 R9 2.08064 0.00000 -0.00003 -0.00001 -0.00004 2.08059 R10 4.48615 0.00001 0.00599 0.00229 0.00828 4.49443 R11 4.64905 0.00000 -0.00740 -0.00172 -0.00912 4.63993 R12 2.76202 -0.00002 -0.00002 0.00000 -0.00002 2.76201 R13 2.75025 -0.00003 -0.00012 -0.00001 -0.00013 2.75012 R14 2.06688 0.00000 -0.00001 0.00000 0.00000 2.06688 R15 2.06179 0.00000 0.00001 0.00000 0.00001 2.06180 R16 2.87036 0.00000 0.00001 0.00001 0.00001 2.87037 R17 2.06880 -0.00001 -0.00002 0.00000 -0.00002 2.06877 R18 2.06895 0.00000 -0.00001 0.00001 0.00000 2.06895 R19 2.06602 0.00000 0.00003 0.00000 0.00003 2.06605 R20 2.07002 -0.00001 0.00000 0.00000 0.00000 2.07001 R21 2.06617 -0.00001 0.00001 0.00000 0.00001 2.06618 R22 2.87331 0.00000 0.00007 -0.00001 0.00007 2.87338 R23 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R24 2.06967 -0.00001 0.00000 0.00000 -0.00001 2.06966 R25 2.06461 0.00000 0.00000 0.00000 0.00001 2.06462 R26 2.75307 -0.00006 -0.00012 -0.00003 -0.00015 2.75293 R27 2.76613 0.00002 0.00020 -0.00003 0.00017 2.76630 R28 2.06669 -0.00001 0.00004 0.00001 0.00006 2.06675 R29 2.06968 0.00000 0.00004 -0.00002 0.00001 2.06969 R30 2.87249 0.00002 0.00006 -0.00001 0.00005 2.87254 R31 2.06113 0.00003 -0.00002 0.00000 -0.00002 2.06111 R32 2.06654 0.00000 -0.00003 0.00001 -0.00002 2.06652 R33 2.86943 0.00000 -0.00006 0.00002 -0.00004 2.86939 R34 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R35 2.06663 0.00000 0.00001 0.00001 0.00001 2.06664 R36 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R37 2.06974 0.00000 -0.00001 0.00000 0.00000 2.06973 R38 2.06587 0.00000 0.00001 -0.00001 0.00000 2.06587 R39 2.06744 -0.00001 -0.00001 0.00001 0.00001 2.06745 R40 2.07817 0.00000 0.00001 0.00000 0.00001 2.07817 R41 2.07740 0.00000 -0.00003 0.00001 -0.00001 2.07739 R42 2.07778 0.00000 0.00005 -0.00001 0.00004 2.07782 A1 2.24826 -0.00002 -0.00072 0.00002 -0.00070 2.24756 A2 1.83548 0.00002 -0.00002 -0.00002 -0.00004 1.83543 A3 1.80044 0.00004 -0.00041 0.00002 -0.00039 1.80005 A4 1.80550 0.00002 0.00052 0.00003 0.00054 1.80605 A5 1.95845 0.00005 0.00019 -0.00006 0.00013 1.95858 A6 1.75297 -0.00016 0.00089 0.00002 0.00091 1.75388 A7 2.56536 0.00012 -0.00208 -0.00019 -0.00227 2.56309 A8 1.91750 0.00000 -0.00118 -0.00017 -0.00135 1.91615 A9 1.99966 -0.00001 -0.00008 -0.00010 -0.00018 1.99948 A10 2.00919 0.00004 0.00113 0.00030 0.00142 2.01061 A11 1.83201 0.00000 -0.00008 -0.00003 -0.00012 1.83189 A12 1.83636 -0.00001 -0.00004 -0.00004 -0.00008 1.83629 A13 1.85402 -0.00002 0.00018 0.00002 0.00020 1.85422 A14 1.64352 0.00002 -0.00397 -0.00113 -0.00510 1.63842 A15 1.56423 0.00002 0.00261 0.00083 0.00344 1.56768 A16 2.13165 0.00004 0.00001 0.00001 0.00002 2.13167 A17 2.13241 -0.00005 -0.00027 0.00003 -0.00024 2.13217 A18 2.01035 0.00001 0.00031 -0.00002 0.00029 2.01064 A19 1.88392 -0.00001 0.00001 0.00000 0.00001 1.88393 A20 1.83955 -0.00002 -0.00020 -0.00001 -0.00021 1.83933 A21 1.94618 0.00004 0.00016 0.00006 0.00023 1.94641 A22 1.90014 0.00001 0.00004 -0.00002 0.00002 1.90016 A23 1.95864 -0.00001 0.00006 -0.00001 0.00005 1.95869 A24 1.93076 -0.00001 -0.00010 -0.00002 -0.00012 1.93064 A25 1.95810 0.00001 0.00024 -0.00001 0.00023 1.95833 A26 1.90814 -0.00001 -0.00016 0.00002 -0.00014 1.90800 A27 1.92599 0.00001 0.00009 0.00000 0.00010 1.92609 A28 1.88017 0.00000 -0.00005 0.00000 -0.00005 1.88012 A29 1.90725 -0.00001 -0.00012 0.00001 -0.00011 1.90715 A30 1.88211 0.00000 -0.00003 -0.00002 -0.00005 1.88207 A31 1.88435 0.00001 0.00015 0.00002 0.00016 1.88451 A32 1.83371 0.00001 0.00002 -0.00002 0.00000 1.83371 A33 1.96678 -0.00001 0.00007 -0.00006 0.00001 1.96679 A34 1.88101 0.00000 -0.00006 0.00002 -0.00004 1.88097 A35 1.95444 0.00000 -0.00010 0.00005 -0.00005 1.95439 A36 1.93749 0.00000 -0.00008 0.00000 -0.00008 1.93741 A37 1.95309 0.00000 0.00005 -0.00001 0.00004 1.95313 A38 1.90388 0.00001 -0.00004 0.00001 -0.00003 1.90385 A39 1.93221 -0.00001 0.00001 -0.00001 0.00000 1.93221 A40 1.87724 0.00000 -0.00002 0.00001 -0.00001 1.87723 A41 1.90066 0.00000 -0.00002 0.00000 -0.00002 1.90064 A42 1.89513 0.00000 0.00002 0.00000 0.00002 1.89515 A43 2.10143 0.00009 -0.00091 0.00025 -0.00066 2.10077 A44 2.15988 0.00000 0.00061 -0.00009 0.00052 2.16040 A45 2.00443 -0.00010 0.00012 -0.00008 0.00004 2.00448 A46 1.83673 0.00001 -0.00003 0.00019 0.00016 1.83689 A47 1.88041 0.00001 0.00014 -0.00013 0.00001 1.88042 A48 1.96141 -0.00002 0.00028 -0.00010 0.00018 1.96159 A49 1.87985 0.00000 -0.00016 0.00002 -0.00014 1.87971 A50 1.94124 0.00000 -0.00022 0.00012 -0.00010 1.94114 A51 1.95802 0.00000 -0.00001 -0.00009 -0.00010 1.95791 A52 1.85497 0.00008 0.00013 -0.00001 0.00012 1.85509 A53 1.88075 -0.00001 -0.00003 -0.00004 -0.00008 1.88067 A54 1.93869 -0.00004 -0.00018 0.00005 -0.00013 1.93856 A55 1.88381 -0.00004 0.00023 0.00003 0.00026 1.88406 A56 1.94324 -0.00002 -0.00010 -0.00007 -0.00017 1.94306 A57 1.95795 0.00002 -0.00002 0.00004 0.00002 1.95798 A58 0.74521 0.00000 0.00030 0.00000 0.00030 0.74551 A59 2.48285 -0.00004 -0.00327 -0.00111 -0.00438 2.47848 A60 2.55904 0.00000 -0.00023 0.00016 -0.00008 2.55897 A61 1.90854 0.00000 -0.00001 -0.00003 -0.00004 1.90850 A62 1.92832 -0.00001 0.00002 0.00001 0.00003 1.92834 A63 1.95558 0.00001 0.00004 0.00005 0.00009 1.95567 A64 1.88429 0.00000 -0.00007 -0.00001 -0.00007 1.88422 A65 1.88158 -0.00001 0.00004 -0.00001 0.00003 1.88161 A66 1.90361 0.00000 -0.00003 -0.00001 -0.00004 1.90357 A67 1.90585 0.00001 -0.00009 0.00002 -0.00007 1.90578 A68 1.93108 -0.00001 -0.00001 -0.00004 -0.00005 1.93103 A69 1.95023 0.00001 0.00006 0.00000 0.00006 1.95029 A70 1.89712 -0.00001 -0.00004 0.00000 -0.00004 1.89708 A71 1.87988 -0.00001 0.00000 0.00001 0.00002 1.87989 A72 1.89830 0.00000 0.00007 0.00000 0.00008 1.89837 A73 1.96543 0.00002 0.00058 0.00005 0.00063 1.96605 A74 1.97159 -0.00004 -0.00002 -0.00022 -0.00023 1.97136 A75 1.96506 0.00001 -0.00047 0.00016 -0.00032 1.96474 A76 1.85334 0.00000 -0.00002 -0.00003 -0.00005 1.85328 A77 1.84592 -0.00001 -0.00011 0.00003 -0.00008 1.84584 A78 1.85266 0.00001 0.00003 0.00002 0.00005 1.85271 D1 2.15299 0.00001 -0.00063 0.00039 -0.00024 2.15275 D2 -0.83976 0.00001 -0.00107 0.00022 -0.00085 -0.84061 D3 -0.23988 0.00001 -0.00008 0.00037 0.00029 -0.23959 D4 3.05056 0.00001 -0.00052 0.00020 -0.00032 3.05024 D5 -2.26545 0.00000 -0.00077 0.00041 -0.00036 -2.26581 D6 1.02499 0.00000 -0.00121 0.00024 -0.00097 1.02403 D7 2.94958 -0.00004 0.00217 0.00002 0.00218 2.95176 D8 -0.40208 -0.00004 0.00114 0.00049 0.00163 -0.40045 D9 -0.85076 0.00001 0.00094 0.00001 0.00094 -0.84981 D10 2.08077 0.00002 -0.00009 0.00048 0.00039 2.08116 D11 1.05702 -0.00002 0.00203 0.00003 0.00206 1.05908 D12 -2.29464 -0.00002 0.00100 0.00050 0.00151 -2.29313 D13 -0.41657 0.00000 0.00224 -0.00032 0.00192 -0.41465 D14 1.64027 -0.00001 0.00125 -0.00055 0.00070 1.64097 D15 -2.48527 -0.00002 0.00240 -0.00035 0.00205 -2.48322 D16 -2.06769 0.00001 0.00243 0.00240 0.00483 -2.06286 D17 0.03188 0.00001 0.00282 0.00223 0.00505 0.03693 D18 2.13030 0.00001 0.00250 0.00222 0.00472 2.13502 D19 1.35421 0.00005 0.00261 0.00062 0.00324 1.35744 D20 -2.82418 0.00004 0.00104 0.00033 0.00138 -2.82280 D21 -0.88431 0.00002 0.00104 0.00028 0.00132 -0.88299 D22 -1.39322 -0.00002 0.00175 0.00070 0.00245 -1.39077 D23 2.77648 -0.00003 0.00258 0.00076 0.00334 2.77982 D24 0.83967 -0.00002 0.00262 0.00081 0.00343 0.84310 D25 0.51224 -0.00001 0.00019 0.00007 0.00027 0.51251 D26 2.74119 0.00001 0.00126 0.00075 0.00201 2.74320 D27 -0.51103 0.00000 -0.00036 -0.00012 -0.00048 -0.51151 D28 -2.57627 0.00007 0.00529 0.00202 0.00731 -2.56896 D29 -2.36265 0.00001 0.00251 -0.00051 0.00200 -2.36065 D30 -0.33427 0.00001 0.00246 -0.00053 0.00193 -0.33235 D31 1.76154 0.00001 0.00231 -0.00053 0.00178 1.76332 D32 0.63979 0.00001 0.00287 -0.00035 0.00253 0.64232 D33 2.66817 0.00000 0.00283 -0.00037 0.00245 2.67062 D34 -1.51920 0.00000 0.00268 -0.00037 0.00231 -1.51690 D35 -2.52520 0.00000 0.00129 -0.00007 0.00122 -2.52397 D36 -0.52140 0.00000 0.00130 -0.00005 0.00125 -0.52015 D37 1.59034 0.00000 0.00126 -0.00010 0.00116 1.59150 D38 0.75562 0.00000 0.00090 -0.00022 0.00067 0.75629 D39 2.75941 0.00000 0.00091 -0.00021 0.00070 2.76011 D40 -1.41203 0.00000 0.00087 -0.00026 0.00061 -1.41142 D41 1.02874 0.00001 0.00057 -0.00006 0.00051 1.02925 D42 3.11338 0.00001 0.00056 -0.00006 0.00050 3.11388 D43 -1.10254 0.00000 0.00049 -0.00007 0.00042 -1.10212 D44 -1.08732 0.00000 0.00039 -0.00009 0.00030 -1.08702 D45 0.99732 0.00000 0.00038 -0.00009 0.00029 0.99761 D46 3.06458 0.00000 0.00031 -0.00010 0.00021 3.06479 D47 3.06995 0.00001 0.00036 -0.00005 0.00032 3.07026 D48 -1.12859 0.00001 0.00035 -0.00004 0.00031 -1.12829 D49 0.93867 0.00000 0.00028 -0.00006 0.00023 0.93889 D50 1.09632 0.00000 0.00023 -0.00012 0.00011 1.09643 D51 -3.11181 0.00000 0.00022 -0.00011 0.00010 -3.11171 D52 -1.02745 0.00000 0.00022 -0.00011 0.00011 -1.02734 D53 -1.03221 0.00000 0.00006 -0.00013 -0.00007 -1.03228 D54 1.04285 0.00000 0.00004 -0.00012 -0.00008 1.04277 D55 3.12721 0.00000 0.00004 -0.00012 -0.00007 3.12714 D56 -3.13547 0.00000 0.00026 -0.00019 0.00007 -3.13540 D57 -1.06041 0.00000 0.00024 -0.00018 0.00006 -1.06035 D58 1.02395 0.00000 0.00024 -0.00017 0.00007 1.02402 D59 -0.62696 0.00001 -0.00022 0.00020 -0.00002 -0.62698 D60 -2.62912 0.00000 -0.00009 0.00014 0.00006 -2.62907 D61 1.48828 0.00001 -0.00035 0.00041 0.00006 1.48834 D62 2.70688 0.00000 0.00065 -0.00023 0.00042 2.70729 D63 0.70471 -0.00002 0.00078 -0.00029 0.00050 0.70521 D64 -1.46107 -0.00001 0.00052 -0.00002 0.00050 -1.46057 D65 -0.34718 -0.00005 0.00140 0.00018 0.00158 -0.34559 D66 -2.36289 -0.00004 0.00110 0.00017 0.00126 -2.36163 D67 1.76913 -0.00004 0.00126 0.00011 0.00137 1.77050 D68 2.59490 -0.00002 0.00031 0.00067 0.00098 2.59588 D69 0.57918 -0.00002 0.00000 0.00066 0.00066 0.57984 D70 -1.57197 -0.00002 0.00016 0.00060 0.00077 -1.57121 D71 -3.11967 0.00000 0.00032 -0.00016 0.00017 -3.11950 D72 -1.03231 0.00000 0.00022 -0.00017 0.00005 -1.03226 D73 1.08568 0.00000 0.00034 -0.00018 0.00016 1.08583 D74 -1.06544 0.00001 0.00032 0.00010 0.00042 -1.06502 D75 1.02192 0.00000 0.00022 0.00009 0.00030 1.02222 D76 3.13991 0.00000 0.00034 0.00007 0.00041 3.14031 D77 1.04143 0.00001 -0.00005 0.00015 0.00010 1.04153 D78 3.12879 0.00000 -0.00015 0.00014 -0.00002 3.12877 D79 -1.03641 0.00000 -0.00003 0.00012 0.00009 -1.03633 D80 -2.73340 0.00000 -0.01115 -0.00261 -0.01375 -2.74715 D81 -1.38599 -0.00005 -0.01487 -0.00387 -0.01874 -1.40474 D82 -0.71975 0.00002 -0.01102 -0.00265 -0.01366 -0.73341 D83 0.62765 -0.00003 -0.01474 -0.00391 -0.01865 0.60900 D84 1.43640 0.00001 -0.01095 -0.00263 -0.01357 1.42283 D85 2.78380 -0.00004 -0.01467 -0.00389 -0.01856 2.76524 D86 3.12801 -0.00003 0.00007 -0.00002 0.00004 3.12805 D87 -1.08360 -0.00003 0.00000 -0.00005 -0.00005 -1.08365 D88 1.04292 -0.00003 -0.00001 -0.00002 -0.00003 1.04290 D89 -1.09150 0.00004 0.00004 -0.00005 0.00000 -1.09151 D90 0.98008 0.00003 -0.00003 -0.00007 -0.00010 0.97998 D91 3.10660 0.00004 -0.00003 -0.00004 -0.00008 3.10653 D92 1.02182 0.00000 0.00025 -0.00003 0.00022 1.02204 D93 3.09340 -0.00001 0.00018 -0.00006 0.00012 3.09352 D94 -1.06326 0.00000 0.00018 -0.00003 0.00015 -1.06311 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.040920 0.001800 NO RMS Displacement 0.007214 0.001200 NO Predicted change in Energy=-5.887652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.480591 -0.287995 0.896917 2 12 0 3.821522 -0.459104 -0.219144 3 17 0 1.294742 -1.123999 -0.426213 4 17 0 -0.759848 -0.409449 3.187157 5 6 0 3.775712 1.505036 0.610836 6 1 0 4.752931 1.743996 1.056439 7 1 0 3.593271 2.307443 -0.121483 8 1 0 3.044663 1.654945 1.420343 9 8 0 -2.165147 -1.188029 0.162644 10 6 0 -3.054498 -1.981323 1.008804 11 1 0 -3.306780 -2.897269 0.466890 12 1 0 -2.461818 -2.242625 1.886787 13 6 0 -4.289145 -1.193754 1.411977 14 1 0 -4.865912 -0.856156 0.544889 15 1 0 -4.941738 -1.829179 2.019459 16 1 0 -4.007149 -0.327936 2.017082 17 6 0 -2.460949 -1.233812 -1.261541 18 1 0 -3.545953 -1.146753 -1.384407 19 1 0 -2.004660 -0.330636 -1.675716 20 6 0 -1.910208 -2.480781 -1.935155 21 1 0 -2.361775 -3.393588 -1.535830 22 1 0 -2.138666 -2.440088 -3.005505 23 1 0 -0.826147 -2.539334 -1.812482 24 8 0 -0.732943 1.602283 0.190622 25 6 0 -1.895818 2.386437 0.584382 26 1 0 -2.716529 1.667203 0.656941 27 1 0 -2.127571 3.074496 -0.235621 28 6 0 0.309506 2.356156 -0.507856 29 1 0 1.256596 1.882286 -0.246946 30 1 0 0.316909 3.370946 -0.100419 31 6 0 0.080200 2.342637 -2.008795 32 1 0 0.866069 2.924623 -2.501062 33 1 0 0.126517 1.320098 -2.393861 34 1 0 -0.883999 2.784141 -2.281340 35 6 0 -1.684170 3.114442 1.901906 36 1 0 -2.594487 3.666851 2.158333 37 1 0 -1.467622 2.404131 2.704198 38 1 0 -0.863799 3.835556 1.839269 39 6 0 5.009199 -2.020378 -1.007939 40 1 0 4.761473 -2.253956 -2.053626 41 1 0 6.084264 -1.791368 -0.991520 42 1 0 4.888767 -2.962989 -0.454807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.447814 0.000000 3 Cl 2.366723 2.620989 0.000000 4 Cl 2.310397 5.709143 4.217625 0.000000 5 C 4.627410 2.132794 3.760653 5.556437 0.000000 6 H 5.616421 2.710772 4.731039 6.290312 1.100282 7 H 4.936577 2.777664 4.141364 6.105591 1.101560 8 H 4.059114 2.785791 3.767562 4.675218 1.101003 9 O 2.046203 6.042955 3.510225 3.424723 6.538140 10 C 3.082997 7.148752 4.659416 3.532906 7.678857 11 H 3.870475 7.564918 5.011598 4.480621 8.340426 12 H 2.953927 6.862672 4.551157 2.819255 7.387814 13 C 3.948515 8.305612 5.879081 4.027696 8.542085 14 H 4.435964 8.730001 6.242470 4.903151 8.958641 15 H 4.851513 9.147851 6.735893 4.568080 9.439022 16 H 3.700403 8.142850 5.891812 3.452634 8.118513 17 C 3.078202 6.415310 3.849031 4.833656 7.064207 18 H 3.916420 7.490687 4.934671 5.404183 8.038642 19 H 2.990492 6.006871 3.616177 5.020289 6.481567 20 C 3.856519 6.315426 3.793345 5.643742 7.395843 21 H 4.370562 6.969793 4.444367 5.811872 8.140850 22 H 4.754957 6.871095 4.491451 6.661359 7.976328 23 H 3.539602 5.335440 2.902256 5.434814 6.588362 24 O 2.033638 5.016012 3.453202 3.609295 4.529240 25 C 3.041897 6.436672 4.850169 3.985203 5.739671 26 H 2.979901 6.930715 5.005429 3.813539 6.494430 27 H 3.911718 6.919416 5.419955 5.071878 6.166722 28 C 3.096640 4.510355 3.617850 4.737638 3.740384 29 H 3.006054 3.473000 3.011867 4.594689 2.687760 30 H 3.875376 5.192850 4.611597 5.124348 3.993849 31 C 3.959530 5.005007 3.999656 5.939493 4.606610 32 H 4.866279 5.038994 4.569475 6.790838 4.490564 33 H 3.712650 4.641984 3.348134 5.909716 4.730648 34 H 4.438703 6.075626 4.843756 6.333948 5.631493 35 C 3.746356 6.897951 5.679651 3.863165 5.836726 36 H 4.658383 7.990061 6.690158 4.587003 6.902726 37 H 3.389401 6.687233 5.466061 2.941160 5.716912 38 H 4.247181 6.680824 5.864204 4.455073 5.335301 39 C 6.063614 2.114320 3.865113 7.312717 4.070683 40 H 6.328502 2.733189 3.992932 7.832816 4.711804 41 H 6.994543 2.737059 4.868724 8.137132 4.331654 42 H 6.149207 2.732030 4.037291 7.189668 4.726281 6 7 8 9 10 6 H 0.000000 7 H 1.746363 0.000000 8 H 1.748867 1.761804 0.000000 9 O 7.566733 6.742287 6.066830 0.000000 10 C 8.650793 7.991489 7.112775 1.461590 0.000000 11 H 9.319219 8.662904 7.872265 2.077834 1.093744 12 H 8.284638 7.835839 6.762393 2.042757 1.091055 13 C 9.513986 8.760272 7.867649 2.464190 1.518936 14 H 9.977205 9.055948 8.345613 2.747796 2.182301 15 H 10.376974 9.723253 8.733880 3.401219 2.146216 16 H 9.052886 8.323766 7.349556 2.751667 2.158206 17 C 8.141280 7.105899 6.771202 1.455300 2.462832 18 H 9.120616 8.030876 7.691057 2.074053 2.581762 19 H 7.578510 6.380590 6.246902 2.034809 3.321683 20 C 8.437760 7.516966 7.274224 2.477290 3.197773 21 H 9.150610 8.364490 7.965941 2.790693 2.991575 22 H 9.027739 7.981964 7.951373 3.406689 4.142933 23 H 7.596298 6.773625 6.559445 2.742275 3.638211 24 O 5.555587 4.394404 3.973072 3.136531 4.347558 25 C 6.696375 5.534852 5.063819 3.609322 4.538722 26 H 7.480530 6.389790 5.811563 2.949695 3.681002 27 H 7.126077 5.773165 5.613319 4.281255 5.288581 28 C 4.750347 3.306777 3.419172 4.374325 5.694778 29 H 3.733938 2.378350 2.455345 4.615509 5.923674 30 H 4.864523 3.444711 3.563428 5.197504 6.422113 31 C 5.620360 3.988089 4.584752 4.714057 6.134237 32 H 5.399759 3.671640 4.662164 5.761728 7.194325 33 H 5.786879 4.261096 4.814131 4.251841 5.709323 34 H 6.633073 4.993814 5.514702 4.836583 6.184316 35 C 6.635451 5.709355 4.972313 4.665578 5.351845 36 H 7.674379 6.733045 6.032612 5.266589 5.782291 37 H 6.468861 5.797107 4.750818 4.455294 4.962332 38 H 6.044428 5.103445 4.495179 5.453529 6.270957 39 C 4.300911 4.639040 4.823272 7.316715 8.312159 40 H 5.065194 5.089620 5.504126 7.350247 8.398941 41 H 4.297136 4.874655 5.189733 8.351580 9.357048 42 H 4.945505 5.437543 5.314341 7.299961 8.136417 11 12 13 14 15 11 H 0.000000 12 H 1.777252 0.000000 13 C 2.181787 2.159791 0.000000 14 H 2.569654 3.082637 1.094748 0.000000 15 H 2.494869 2.517645 1.094841 1.768298 0.000000 16 H 3.081409 2.463951 1.093305 1.784332 1.768386 17 C 2.543618 3.306005 3.239074 3.031446 4.156168 18 H 2.559064 3.616212 2.893839 2.355615 3.741687 19 H 3.588019 4.068922 3.936711 3.659785 4.952411 20 C 2.809572 3.868880 4.303379 4.186432 5.025308 21 H 2.269417 3.612344 4.152540 4.127791 4.663009 22 H 3.692023 4.906928 5.068733 4.748896 5.786249 23 H 3.387800 4.055619 4.919357 4.970914 5.667996 24 O 5.191043 4.544150 4.685733 4.821914 5.730054 25 C 5.470116 4.841986 4.385282 4.397435 5.395229 26 H 4.606400 4.106599 3.350862 3.316587 4.362648 27 H 6.127482 5.734816 5.060132 4.853631 6.086949 28 C 6.451831 5.879059 6.118432 6.181600 7.174950 29 H 6.646662 5.949312 6.555097 6.753605 7.571718 30 H 7.262470 6.571338 6.658796 6.719111 7.693409 31 C 6.712471 6.531619 6.580192 6.420095 7.671424 32 H 7.753440 7.551722 7.671319 7.511839 8.761528 33 H 6.144722 6.141370 6.348380 6.188432 7.421762 34 H 6.760256 6.717974 6.407750 6.090564 7.499656 35 C 6.390055 5.413236 5.058308 5.265988 5.921567 36 H 6.815865 5.917199 5.201384 5.312266 5.977894 37 H 6.040934 4.821714 4.751379 5.180778 5.518991 38 H 7.292634 6.284919 6.099962 6.301150 6.982211 39 C 8.491146 8.015294 9.643573 10.064021 10.403021 40 H 8.477238 8.228179 9.749263 10.069393 10.531987 41 H 9.567741 9.029053 10.664968 11.096915 11.429791 42 H 8.247474 7.748102 9.531481 10.029551 10.200310 16 17 18 19 20 16 H 0.000000 17 C 3.736404 0.000000 18 H 3.528922 1.095404 0.000000 19 H 4.200801 1.093375 1.768189 0.000000 20 C 4.965086 1.520527 2.181425 2.167799 0.000000 21 H 4.972792 2.179381 2.544302 3.086871 1.093888 22 H 5.760104 2.144849 2.506218 2.497216 1.095216 23 H 5.447441 2.163446 3.085429 2.507179 1.092549 24 O 4.216886 3.624667 4.236855 2.972651 4.751451 25 C 3.725342 4.102805 4.368354 3.535870 5.480701 26 H 2.737932 3.487375 3.573989 3.152682 4.957306 27 H 4.492664 4.441303 4.598963 3.699176 5.813498 28 C 5.675665 4.596882 5.282355 3.733378 5.510015 29 H 6.141492 4.955765 5.790801 4.192159 5.649340 30 H 6.071492 5.501681 6.081113 4.644669 6.524493 31 C 6.328197 4.450485 5.070966 3.406460 5.218477 32 H 7.398718 5.467910 6.106469 4.418030 6.102979 33 H 6.265752 3.807832 4.537774 2.789726 4.336513 34 H 6.157559 4.435167 4.831399 3.365189 5.375160 35 C 4.154451 5.433056 5.694197 4.977013 6.788272 36 H 4.239563 5.977447 6.052031 5.570254 7.417429 37 H 3.792825 5.472514 5.800425 5.191436 6.751432 38 H 5.219860 6.153406 6.512253 5.569007 7.432184 39 C 9.659692 7.515724 8.607879 7.245369 6.996420 40 H 9.857432 7.336993 8.407561 7.044326 6.676587 41 H 10.631554 8.567639 9.659760 8.248184 8.079438 42 H 9.601618 7.593364 8.677982 7.479253 6.974956 21 22 23 24 25 21 H 0.000000 22 H 1.766036 0.000000 23 H 1.778886 1.776474 0.000000 24 O 5.531044 5.341540 4.601533 0.000000 25 C 6.174229 6.020101 5.581432 1.456785 0.000000 26 H 5.526816 5.533288 5.231305 2.038695 1.093676 27 H 6.601629 6.171144 5.974553 2.072217 1.095235 28 C 6.422773 5.935971 5.192069 1.463864 2.461169 29 H 6.526000 6.149827 5.132198 2.056243 3.298938 30 H 7.415839 6.945322 6.258526 2.077273 2.516817 31 C 6.252297 5.365749 4.969271 2.459017 3.260542 32 H 7.160338 6.169524 5.761299 3.398616 4.175839 33 H 5.398764 4.432174 4.017560 2.738221 3.754578 34 H 6.395619 5.421363 5.344396 2.744122 3.065014 35 C 7.391321 7.425770 6.818949 2.473854 1.520084 36 H 7.971875 8.010475 7.577014 3.405829 2.145907 37 H 7.238155 7.517810 6.726792 2.738755 2.162703 38 H 8.117619 8.029996 7.346831 2.778969 2.177096 39 C 7.516357 7.433600 5.913364 6.894376 8.344745 40 H 7.232395 6.967973 5.600098 7.077841 8.532987 41 H 8.613881 8.490792 6.999087 7.706402 9.144355 42 H 7.343322 7.494284 5.889228 7.270619 8.702118 26 27 28 29 30 26 H 0.000000 27 H 1.767487 0.000000 28 C 3.314859 2.555282 0.000000 29 H 4.080318 3.588047 1.090691 0.000000 30 H 3.560628 2.466099 1.093553 1.766519 0.000000 31 C 3.922251 2.924725 1.518414 2.167935 2.180676 32 H 4.938532 3.757202 2.146110 2.513964 2.502772 33 H 4.184589 3.580060 2.159610 2.490458 3.082548 34 H 3.638572 2.411586 2.180108 3.087759 2.557917 35 C 2.170300 2.183397 3.218182 3.844981 2.842432 36 H 2.503530 2.509962 4.154475 4.878615 3.696721 37 H 2.508803 3.086658 3.671209 4.050054 3.461959 38 H 3.087436 2.545880 3.012352 3.558600 2.317827 39 C 8.721063 8.802710 6.441370 5.467351 7.204689 40 H 8.868099 8.896993 6.592613 5.714609 7.430255 41 H 9.598598 9.575085 7.126269 6.111996 7.791401 42 H 8.973025 9.258956 7.018956 6.059089 7.819604 31 32 33 34 35 31 C 0.000000 32 H 1.094817 0.000000 33 H 1.093621 1.770008 0.000000 34 H 1.094937 1.769394 1.782478 0.000000 35 C 4.359159 5.091747 4.995185 4.271876 0.000000 36 H 5.125666 5.851181 5.799447 4.838971 1.095257 37 H 4.961032 5.728155 5.450378 5.033946 1.093210 38 H 4.234093 4.760328 5.022713 4.252682 1.094047 39 C 6.658276 6.621780 6.076195 7.709393 8.923831 40 H 6.560868 6.495541 5.862801 7.570049 9.274279 41 H 7.360273 7.193667 6.866042 8.435378 9.632624 42 H 7.327132 7.418438 6.692069 8.348087 9.257038 36 37 38 39 40 36 H 0.000000 37 H 1.778273 0.000000 38 H 1.767921 1.778112 0.000000 39 C 10.009290 8.677871 8.768732 0.000000 40 H 10.339570 9.117910 9.158628 1.099722 0.000000 41 H 10.725411 9.396356 9.378231 1.099308 1.758361 42 H 10.333555 8.898818 9.196467 1.099534 1.753611 41 42 41 H 0.000000 42 H 1.757831 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 0.464547 -0.072553 -0.566684 2 12 0 -3.974649 -0.326374 -0.456410 3 17 0 -1.543177 -1.160704 0.054885 4 17 0 1.222884 0.467512 -2.681203 5 6 0 -3.771285 1.789149 -0.635343 6 1 0 -4.634183 2.201612 -1.179311 7 1 0 -3.754774 2.330331 0.323970 8 1 0 -2.886891 2.129317 -1.196004 9 8 0 1.963407 -1.239532 0.193924 10 6 0 3.018402 -1.797603 -0.649752 11 1 0 3.158259 -2.844594 -0.365984 12 1 0 2.627088 -1.757041 -1.667411 13 6 0 4.303549 -0.995612 -0.538517 14 1 0 4.680958 -0.959282 0.488477 15 1 0 5.075311 -1.459941 -1.160979 16 1 0 4.148449 0.023690 -0.902222 17 6 0 1.951703 -1.716984 1.568624 18 1 0 2.985388 -1.729590 1.930903 19 1 0 1.410370 -0.951223 2.130796 20 6 0 1.281733 -3.074363 1.712369 21 1 0 1.815393 -3.853409 1.160206 22 1 0 1.278297 -3.361849 2.769175 23 1 0 0.248683 -3.034658 1.358962 24 8 0 0.545507 1.510770 0.706979 25 6 0 1.758547 2.310691 0.811303 26 1 0 2.582210 1.600315 0.696972 27 1 0 1.805694 2.714313 1.828361 28 6 0 -0.627545 2.082928 1.369915 29 1 0 -1.493910 1.759206 0.791795 30 1 0 -0.557363 3.171373 1.291051 31 6 0 -0.720749 1.617431 2.812207 32 1 0 -1.597941 2.071857 3.284072 33 1 0 -0.838636 0.531102 2.856923 34 1 0 0.160156 1.905907 3.395023 35 6 0 1.824057 3.403419 -0.243358 36 1 0 2.763215 3.955778 -0.131698 37 1 0 1.788216 2.972529 -1.247428 38 1 0 1.002807 4.118480 -0.137648 39 6 0 -5.288772 -1.982480 -0.429159 40 1 0 -5.265796 -2.525583 0.526821 41 1 0 -6.337981 -1.699941 -0.595928 42 1 0 -5.045958 -2.726672 -1.201296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3622918 0.2116126 0.1878027 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 968.0516715915 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= 8700 LenP2D= 23351. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000908 0.000166 -0.000223 Ang= 0.11 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977409867 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8700 LenP2D= 23351. 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 0.000088832 0.000021056 0.000008083 2 12 0.000124143 0.000056997 0.000015759 3 17 0.000025079 -0.000047263 -0.000037717 4 17 0.000005504 -0.000006985 -0.000021082 5 6 0.000031535 -0.000029744 0.000020184 6 1 -0.000028328 0.000038238 0.000009164 7 1 -0.000024057 -0.000007149 -0.000024602 8 1 0.000011453 0.000024035 -0.000063608 9 8 -0.000046288 0.000027039 0.000048227 10 6 -0.000008583 0.000031510 -0.000027972 11 1 -0.000004084 -0.000003262 0.000006552 12 1 0.000003761 0.000001748 0.000005127 13 6 0.000004701 -0.000004082 -0.000009038 14 1 -0.000001861 -0.000005906 0.000008100 15 1 0.000004894 0.000001298 0.000011603 16 1 -0.000006455 0.000001377 0.000001767 17 6 0.000008831 -0.000003579 -0.000011042 18 1 0.000012156 -0.000006374 0.000005264 19 1 -0.000003027 -0.000011773 0.000005010 20 6 0.000006114 0.000000053 0.000001546 21 1 0.000000632 -0.000001428 0.000009357 22 1 -0.000001413 -0.000013351 0.000009643 23 1 -0.000002032 0.000005412 0.000003447 24 8 -0.000131407 -0.000057575 0.000107293 25 6 0.000007536 0.000025562 -0.000094765 26 1 0.000013009 0.000011715 -0.000002687 27 1 0.000006917 0.000009362 0.000004122 28 6 0.000003345 0.000018778 -0.000055431 29 1 -0.000062972 -0.000055758 0.000115863 30 1 0.000008642 -0.000003556 -0.000005627 31 6 -0.000006834 0.000004362 -0.000019104 32 1 -0.000002140 -0.000002731 -0.000006283 33 1 0.000006451 -0.000003711 0.000006957 34 1 0.000006859 -0.000003302 -0.000011093 35 6 0.000016462 0.000012949 -0.000015586 36 1 0.000002882 -0.000002653 0.000007833 37 1 -0.000003295 0.000003888 -0.000000386 38 1 -0.000012957 0.000001234 -0.000003164 39 6 -0.000067555 -0.000054702 -0.000004171 40 1 0.000000470 0.000003933 0.000007390 41 1 0.000002052 0.000024993 0.000014260 42 1 0.000011026 -0.000000654 -0.000019191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131407 RMS 0.000031921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198522 RMS 0.000032082 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= 2.39D-07 DEPred=-5.89D-07 R=-4.06D-01 Trust test=-4.06D-01 RLast= 4.55D-02 DXMaxT set to 1.27D-01 ITU= -1 -1 -1 0 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 0 ITU= -1 0 Eigenvalues --- 0.00024 0.00044 0.00163 0.00230 0.00441 Eigenvalues --- 0.00457 0.00499 0.00507 0.00555 0.00598 Eigenvalues --- 0.00854 0.00983 0.01022 0.01106 0.01141 Eigenvalues --- 0.01326 0.02066 0.02429 0.03693 0.04045 Eigenvalues --- 0.04386 0.04508 0.04846 0.05105 0.05353 Eigenvalues --- 0.05370 0.05442 0.05470 0.05519 0.05527 Eigenvalues --- 0.05575 0.05643 0.05830 0.05846 0.05862 Eigenvalues --- 0.05888 0.06189 0.07048 0.07946 0.08036 Eigenvalues --- 0.08353 0.09079 0.09331 0.09490 0.09724 Eigenvalues --- 0.10157 0.10948 0.11119 0.11156 0.11503 Eigenvalues --- 0.12803 0.12872 0.13018 0.13078 0.13444 Eigenvalues --- 0.13756 0.13942 0.14312 0.14510 0.15491 Eigenvalues --- 0.15725 0.15841 0.15977 0.15981 0.16002 Eigenvalues --- 0.16010 0.16024 0.16034 0.16054 0.16079 Eigenvalues --- 0.16132 0.16150 0.16380 0.16478 0.17350 Eigenvalues --- 0.19631 0.21057 0.22182 0.22603 0.22785 Eigenvalues --- 0.23651 0.23972 0.24693 0.26133 0.30172 Eigenvalues --- 0.30436 0.30504 0.30783 0.30877 0.31224 Eigenvalues --- 0.33463 0.33648 0.33700 0.33739 0.33779 Eigenvalues --- 0.34191 0.34203 0.34229 0.34250 0.34259 Eigenvalues --- 0.34270 0.34271 0.34296 0.34322 0.34331 Eigenvalues --- 0.34377 0.34389 0.34404 0.34431 0.34449 Eigenvalues --- 0.34476 0.34540 0.34584 0.34683 0.36504 Eigenvalues --- 0.36856 0.37271 0.38201 0.45557 1.57938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-3.42456410D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.08122 -3.18060 -0.19703 1.95254 -0.65612 Iteration 1 RMS(Cart)= 0.00988168 RMS(Int)= 0.00006170 Iteration 2 RMS(Cart)= 0.00012080 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47246 0.00006 -0.00070 0.00026 -0.00043 4.47203 R2 4.36602 -0.00002 0.00002 -0.00006 -0.00004 4.36598 R3 3.86676 0.00002 -0.00034 0.00005 -0.00029 3.86647 R4 3.84302 -0.00001 0.00013 -0.00014 -0.00001 3.84301 R5 4.03040 -0.00002 0.00006 0.00003 0.00009 4.03048 R6 3.99549 0.00000 0.00000 0.00001 0.00001 3.99550 R7 2.07923 -0.00001 0.00006 0.00000 0.00006 2.07929 R8 2.08165 0.00001 0.00007 -0.00002 0.00005 2.08170 R9 2.08059 0.00000 -0.00007 -0.00002 -0.00008 2.08051 R10 4.49443 0.00001 0.00985 0.00071 0.01056 4.50499 R11 4.63993 0.00001 -0.01108 -0.00252 -0.01360 4.62633 R12 2.76201 -0.00002 -0.00009 -0.00002 -0.00010 2.76190 R13 2.75012 0.00000 -0.00018 0.00013 -0.00005 2.75007 R14 2.06688 0.00000 0.00001 0.00000 0.00001 2.06689 R15 2.06180 0.00000 0.00002 0.00001 0.00003 2.06182 R16 2.87037 0.00000 0.00001 0.00000 0.00001 2.87038 R17 2.06877 0.00000 -0.00004 0.00001 -0.00003 2.06874 R18 2.06895 0.00000 0.00001 -0.00001 0.00000 2.06895 R19 2.06605 0.00000 0.00004 0.00000 0.00004 2.06609 R20 2.07001 -0.00001 -0.00002 -0.00002 -0.00004 2.06998 R21 2.06618 -0.00001 -0.00001 0.00000 -0.00001 2.06617 R22 2.87338 -0.00001 0.00009 -0.00003 0.00006 2.87344 R23 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R24 2.06966 0.00000 -0.00002 0.00001 -0.00001 2.06965 R25 2.06462 0.00000 0.00001 -0.00001 -0.00001 2.06461 R26 2.75293 -0.00002 -0.00030 0.00009 -0.00021 2.75272 R27 2.76630 0.00001 0.00018 -0.00003 0.00015 2.76645 R28 2.06675 -0.00002 0.00004 -0.00003 0.00001 2.06676 R29 2.06969 0.00000 0.00000 0.00000 0.00000 2.06970 R30 2.87254 0.00001 0.00009 -0.00001 0.00009 2.87263 R31 2.06111 0.00003 -0.00003 0.00000 -0.00003 2.06107 R32 2.06652 0.00000 -0.00002 0.00000 -0.00002 2.06650 R33 2.86939 0.00001 -0.00001 0.00000 -0.00001 2.86938 R34 2.06890 0.00000 0.00001 -0.00001 0.00000 2.06890 R35 2.06664 0.00000 0.00002 0.00000 0.00002 2.06666 R36 2.06913 -0.00001 -0.00002 0.00000 -0.00002 2.06911 R37 2.06973 0.00000 -0.00001 0.00000 -0.00001 2.06973 R38 2.06587 0.00000 0.00000 0.00001 0.00001 2.06588 R39 2.06745 -0.00001 0.00000 -0.00002 -0.00002 2.06743 R40 2.07817 -0.00001 -0.00004 0.00002 -0.00002 2.07816 R41 2.07739 0.00001 0.00003 -0.00001 0.00002 2.07741 R42 2.07782 -0.00001 0.00003 -0.00002 0.00001 2.07783 A1 2.24756 -0.00002 -0.00113 -0.00019 -0.00132 2.24625 A2 1.83543 0.00001 0.00031 0.00021 0.00052 1.83595 A3 1.80005 0.00008 0.00007 -0.00012 -0.00004 1.80001 A4 1.80605 0.00002 0.00066 0.00013 0.00079 1.80684 A5 1.95858 0.00004 0.00023 0.00020 0.00043 1.95901 A6 1.75388 -0.00019 0.00017 -0.00026 -0.00009 1.75379 A7 2.56309 0.00020 -0.00151 -0.00024 -0.00175 2.56134 A8 1.91615 0.00001 -0.00087 -0.00015 -0.00102 1.91514 A9 1.99948 -0.00003 -0.00078 -0.00012 -0.00091 1.99857 A10 2.01061 0.00004 0.00167 0.00026 0.00193 2.01255 A11 1.83189 0.00001 -0.00017 0.00004 -0.00013 1.83176 A12 1.83629 -0.00001 -0.00013 0.00001 -0.00012 1.83617 A13 1.85422 -0.00003 0.00018 -0.00005 0.00014 1.85436 A14 1.63842 0.00003 -0.00548 -0.00114 -0.00662 1.63180 A15 1.56768 0.00003 0.00478 0.00044 0.00523 1.57290 A16 2.13167 0.00005 0.00020 0.00003 0.00023 2.13190 A17 2.13217 -0.00003 -0.00047 -0.00007 -0.00054 2.13163 A18 2.01064 -0.00001 0.00032 -0.00005 0.00027 2.01091 A19 1.88393 0.00000 0.00005 0.00001 0.00006 1.88399 A20 1.83933 -0.00001 -0.00033 0.00004 -0.00029 1.83904 A21 1.94641 0.00002 0.00045 -0.00008 0.00037 1.94678 A22 1.90016 0.00000 0.00001 0.00000 0.00001 1.90017 A23 1.95869 -0.00001 -0.00002 -0.00005 -0.00006 1.95862 A24 1.93064 0.00000 -0.00018 0.00008 -0.00011 1.93054 A25 1.95833 0.00000 0.00037 -0.00001 0.00036 1.95869 A26 1.90800 -0.00001 -0.00024 -0.00003 -0.00026 1.90774 A27 1.92609 0.00001 0.00020 0.00007 0.00027 1.92636 A28 1.88012 0.00000 -0.00007 -0.00001 -0.00008 1.88004 A29 1.90715 0.00000 -0.00015 -0.00004 -0.00019 1.90696 A30 1.88207 0.00000 -0.00014 0.00001 -0.00012 1.88194 A31 1.88451 0.00000 0.00024 -0.00010 0.00014 1.88465 A32 1.83371 0.00001 0.00001 0.00003 0.00003 1.83374 A33 1.96679 -0.00001 -0.00006 0.00009 0.00002 1.96681 A34 1.88097 0.00000 -0.00005 0.00001 -0.00004 1.88092 A35 1.95439 0.00001 -0.00003 -0.00005 -0.00008 1.95431 A36 1.93741 0.00000 -0.00010 0.00003 -0.00006 1.93735 A37 1.95313 0.00000 0.00000 0.00001 0.00001 1.95314 A38 1.90385 0.00001 0.00002 -0.00002 0.00000 1.90385 A39 1.93221 -0.00001 -0.00001 0.00000 -0.00001 1.93220 A40 1.87723 0.00000 -0.00002 -0.00002 -0.00004 1.87719 A41 1.90064 0.00001 -0.00004 0.00005 0.00001 1.90065 A42 1.89515 0.00000 0.00005 -0.00003 0.00002 1.89517 A43 2.10077 0.00011 0.00009 -0.00004 0.00005 2.10082 A44 2.16040 0.00004 0.00009 -0.00004 0.00005 2.16045 A45 2.00448 -0.00014 -0.00019 0.00006 -0.00013 2.00435 A46 1.83689 0.00001 0.00032 -0.00021 0.00011 1.83700 A47 1.88042 0.00001 0.00003 0.00012 0.00015 1.88057 A48 1.96159 -0.00002 0.00004 -0.00002 0.00003 1.96162 A49 1.87971 0.00000 -0.00012 0.00003 -0.00009 1.87962 A50 1.94114 0.00000 -0.00008 -0.00001 -0.00009 1.94105 A51 1.95791 0.00000 -0.00018 0.00008 -0.00010 1.95781 A52 1.85509 0.00009 0.00023 -0.00006 0.00016 1.85525 A53 1.88067 -0.00002 -0.00011 0.00013 0.00002 1.88069 A54 1.93856 -0.00003 -0.00002 0.00004 0.00002 1.93857 A55 1.88406 -0.00005 0.00028 -0.00001 0.00027 1.88434 A56 1.94306 -0.00002 -0.00041 -0.00012 -0.00052 1.94254 A57 1.95798 0.00003 0.00006 0.00002 0.00008 1.95805 A58 0.74551 -0.00001 0.00034 0.00016 0.00049 0.74600 A59 2.47848 -0.00005 -0.00534 -0.00164 -0.00696 2.47151 A60 2.55897 0.00001 -0.00005 0.00077 0.00073 2.55969 A61 1.90850 0.00000 -0.00011 0.00000 -0.00011 1.90839 A62 1.92834 -0.00002 0.00002 -0.00007 -0.00005 1.92829 A63 1.95567 0.00002 0.00021 0.00006 0.00027 1.95594 A64 1.88422 0.00000 -0.00014 0.00004 -0.00010 1.88412 A65 1.88161 -0.00001 0.00002 0.00000 0.00002 1.88163 A66 1.90357 0.00000 -0.00001 -0.00002 -0.00003 1.90354 A67 1.90578 0.00001 0.00001 0.00002 0.00003 1.90581 A68 1.93103 0.00000 -0.00011 0.00010 -0.00001 1.93102 A69 1.95029 0.00000 0.00008 -0.00005 0.00003 1.95032 A70 1.89708 -0.00001 -0.00011 -0.00001 -0.00011 1.89697 A71 1.87989 -0.00001 0.00004 -0.00002 0.00002 1.87991 A72 1.89837 0.00000 0.00008 -0.00003 0.00005 1.89842 A73 1.96605 -0.00001 0.00089 -0.00022 0.00066 1.96672 A74 1.97136 -0.00004 -0.00069 -0.00001 -0.00070 1.97066 A75 1.96474 0.00004 -0.00017 0.00023 0.00006 1.96480 A76 1.85328 0.00001 -0.00002 0.00000 -0.00003 1.85326 A77 1.84584 -0.00001 -0.00004 -0.00003 -0.00007 1.84576 A78 1.85271 0.00000 0.00004 0.00004 0.00008 1.85278 D1 2.15275 0.00000 0.00053 0.00034 0.00087 2.15361 D2 -0.84061 0.00000 0.00005 0.00112 0.00116 -0.83944 D3 -0.23959 0.00000 0.00127 0.00035 0.00162 -0.23797 D4 3.05024 0.00001 0.00079 0.00113 0.00192 3.05216 D5 -2.26581 0.00002 0.00075 0.00019 0.00093 -2.26487 D6 1.02403 0.00003 0.00027 0.00096 0.00123 1.02526 D7 2.95176 -0.00007 0.00256 -0.00080 0.00175 2.95352 D8 -0.40045 -0.00007 0.00247 -0.00090 0.00157 -0.39888 D9 -0.84981 0.00002 0.00124 -0.00100 0.00024 -0.84957 D10 2.08116 0.00002 0.00116 -0.00110 0.00006 2.08122 D11 1.05908 -0.00004 0.00215 -0.00091 0.00124 1.06032 D12 -2.29313 -0.00004 0.00206 -0.00101 0.00106 -2.29208 D13 -0.41465 0.00000 0.00129 -0.00080 0.00049 -0.41416 D14 1.64097 0.00000 -0.00005 -0.00094 -0.00099 1.63999 D15 -2.48322 -0.00002 0.00098 -0.00089 0.00009 -2.48313 D16 -2.06286 0.00002 0.00424 0.00159 0.00583 -2.05703 D17 0.03693 0.00000 0.00436 0.00142 0.00578 0.04271 D18 2.13502 0.00000 0.00378 0.00163 0.00541 2.14043 D19 1.35744 0.00005 0.00451 0.00016 0.00467 1.36211 D20 -2.82280 0.00005 0.00286 -0.00006 0.00279 -2.82001 D21 -0.88299 0.00003 0.00272 -0.00005 0.00267 -0.88033 D22 -1.39077 -0.00001 0.00269 0.00093 0.00362 -1.38715 D23 2.77982 -0.00004 0.00287 0.00095 0.00382 2.78364 D24 0.84310 -0.00003 0.00304 0.00092 0.00396 0.84705 D25 0.51251 -0.00001 -0.00017 0.00024 0.00007 0.51258 D26 2.74320 0.00002 0.00204 0.00227 0.00432 2.74752 D27 -0.51151 0.00000 -0.00006 -0.00028 -0.00034 -0.51186 D28 -2.56896 0.00010 0.00949 0.00293 0.01241 -2.55654 D29 -2.36065 0.00001 0.00299 0.00111 0.00411 -2.35654 D30 -0.33235 0.00000 0.00286 0.00114 0.00400 -0.32834 D31 1.76332 0.00001 0.00268 0.00122 0.00390 1.76722 D32 0.64232 0.00000 0.00338 0.00039 0.00376 0.64608 D33 2.67062 0.00000 0.00325 0.00041 0.00366 2.67428 D34 -1.51690 0.00000 0.00307 0.00049 0.00356 -1.51334 D35 -2.52397 0.00000 0.00074 -0.00019 0.00054 -2.52343 D36 -0.52015 0.00000 0.00079 -0.00022 0.00057 -0.51959 D37 1.59150 0.00000 0.00064 -0.00011 0.00053 1.59203 D38 0.75629 0.00000 0.00029 0.00053 0.00082 0.75710 D39 2.76011 0.00000 0.00034 0.00050 0.00084 2.76095 D40 -1.41142 0.00000 0.00019 0.00061 0.00080 -1.41062 D41 1.02925 0.00001 0.00094 0.00008 0.00102 1.03027 D42 3.11388 0.00001 0.00093 0.00004 0.00097 3.11485 D43 -1.10212 0.00000 0.00074 0.00008 0.00082 -1.10130 D44 -1.08702 0.00000 0.00056 0.00015 0.00072 -1.08630 D45 0.99761 0.00000 0.00055 0.00012 0.00067 0.99828 D46 3.06479 0.00000 0.00036 0.00016 0.00052 3.06531 D47 3.07026 0.00001 0.00070 0.00013 0.00082 3.07109 D48 -1.12829 0.00000 0.00069 0.00009 0.00078 -1.12751 D49 0.93889 0.00000 0.00049 0.00013 0.00062 0.93952 D50 1.09643 0.00000 -0.00047 0.00010 -0.00037 1.09607 D51 -3.11171 0.00000 -0.00048 0.00008 -0.00040 -3.11211 D52 -1.02734 0.00000 -0.00041 0.00003 -0.00038 -1.02772 D53 -1.03228 0.00000 -0.00072 0.00021 -0.00050 -1.03278 D54 1.04277 0.00000 -0.00073 0.00019 -0.00054 1.04223 D55 3.12714 0.00000 -0.00066 0.00014 -0.00052 3.12662 D56 -3.13540 0.00000 -0.00057 0.00022 -0.00035 -3.13574 D57 -1.06035 0.00000 -0.00058 0.00019 -0.00039 -1.06074 D58 1.02402 0.00000 -0.00051 0.00014 -0.00037 1.02365 D59 -0.62698 0.00001 -0.00047 -0.00031 -0.00078 -0.62777 D60 -2.62907 0.00000 -0.00050 -0.00030 -0.00080 -2.62987 D61 1.48834 0.00001 -0.00033 -0.00047 -0.00080 1.48755 D62 2.70729 -0.00001 -0.00042 -0.00022 -0.00063 2.70666 D63 0.70521 -0.00002 -0.00045 -0.00020 -0.00065 0.70456 D64 -1.46057 -0.00001 -0.00028 -0.00037 -0.00065 -1.46121 D65 -0.34559 -0.00006 0.00191 0.00093 0.00284 -0.34275 D66 -2.36163 -0.00005 0.00153 0.00091 0.00244 -2.35919 D67 1.77050 -0.00005 0.00154 0.00077 0.00232 1.77282 D68 2.59588 -0.00004 0.00185 0.00083 0.00268 2.59856 D69 0.57984 -0.00002 0.00147 0.00081 0.00228 0.58212 D70 -1.57121 -0.00002 0.00149 0.00067 0.00216 -1.56905 D71 -3.11950 0.00001 0.00074 0.00005 0.00079 -3.11871 D72 -1.03226 0.00000 0.00055 0.00011 0.00066 -1.03160 D73 1.08583 0.00000 0.00063 0.00010 0.00073 1.08656 D74 -1.06502 0.00000 0.00112 -0.00023 0.00090 -1.06412 D75 1.02222 0.00000 0.00093 -0.00017 0.00077 1.02299 D76 3.14031 0.00000 0.00101 -0.00018 0.00084 3.14115 D77 1.04153 0.00001 0.00080 -0.00015 0.00065 1.04218 D78 3.12877 0.00000 0.00061 -0.00009 0.00052 3.12928 D79 -1.03633 0.00000 0.00069 -0.00010 0.00059 -1.03574 D80 -2.74715 0.00002 -0.01697 -0.00373 -0.02069 -2.76784 D81 -1.40474 -0.00004 -0.02304 -0.00472 -0.02777 -1.43250 D82 -0.73341 0.00003 -0.01685 -0.00361 -0.02046 -0.75387 D83 0.60900 -0.00003 -0.02292 -0.00461 -0.02753 0.58147 D84 1.42283 0.00001 -0.01685 -0.00367 -0.02051 1.40232 D85 2.76524 -0.00005 -0.02292 -0.00466 -0.02759 2.73765 D86 3.12805 -0.00003 -0.00012 0.00026 0.00014 3.12819 D87 -1.08365 -0.00004 -0.00034 0.00026 -0.00009 -1.08374 D88 1.04290 -0.00004 -0.00020 0.00021 0.00002 1.04292 D89 -1.09151 0.00005 -0.00011 0.00013 0.00001 -1.09149 D90 0.97998 0.00004 -0.00034 0.00013 -0.00021 0.97976 D91 3.10653 0.00005 -0.00019 0.00009 -0.00010 3.10642 D92 1.02204 -0.00001 0.00000 0.00005 0.00005 1.02209 D93 3.09352 -0.00001 -0.00023 0.00005 -0.00018 3.09335 D94 -1.06311 -0.00001 -0.00008 0.00001 -0.00007 -1.06318 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.056177 0.001800 NO RMS Displacement 0.009894 0.001200 NO Predicted change in Energy=-5.091074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.483108 -0.288800 0.901873 2 12 0 3.822747 -0.458769 -0.222489 3 17 0 1.295689 -1.123262 -0.417160 4 17 0 -0.764925 -0.412315 3.191668 5 6 0 3.783991 1.513019 0.589642 6 1 0 4.764585 1.754052 1.026712 7 1 0 3.599210 2.308295 -0.149877 8 1 0 3.058476 1.673264 1.402085 9 8 0 -2.165963 -1.188273 0.163456 10 6 0 -3.057892 -1.981224 1.007128 11 1 0 -3.305702 -2.899032 0.466291 12 1 0 -2.468771 -2.239111 1.888525 13 6 0 -4.296142 -1.195476 1.402753 14 1 0 -4.870338 -0.861725 0.532497 15 1 0 -4.949563 -1.830908 2.009337 16 1 0 -4.019097 -0.327181 2.006634 17 6 0 -2.457308 -1.234016 -1.261622 18 1 0 -3.541796 -1.145895 -1.388076 19 1 0 -1.998792 -0.331405 -1.674552 20 6 0 -1.905691 -2.481667 -1.933322 21 1 0 -2.359151 -3.393985 -1.535028 22 1 0 -2.131100 -2.441114 -3.004318 23 1 0 -0.822035 -2.541077 -1.807560 24 8 0 -0.734114 1.601900 0.196242 25 6 0 -1.896976 2.386278 0.589186 26 1 0 -2.718304 1.667553 0.659852 27 1 0 -2.127280 3.075431 -0.230307 28 6 0 0.309355 2.355916 -0.500724 29 1 0 1.255848 1.879996 -0.241455 30 1 0 0.318260 3.369770 -0.091021 31 6 0 0.079935 2.345972 -2.001668 32 1 0 0.866689 2.927871 -2.492623 33 1 0 0.124944 1.324192 -2.388923 34 1 0 -0.883611 2.789334 -2.273470 35 6 0 -1.686776 3.112759 1.907835 36 1 0 -2.597395 3.664790 2.163983 37 1 0 -1.471139 2.401490 2.709534 38 1 0 -0.866378 3.833978 1.846964 39 6 0 5.007103 -2.026637 -1.003170 40 1 0 4.758706 -2.266304 -2.047310 41 1 0 6.082436 -1.798717 -0.988595 42 1 0 4.885792 -2.965761 -0.444320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.453479 0.000000 3 Cl 2.366494 2.620205 0.000000 4 Cl 2.310376 5.718860 4.216066 0.000000 5 C 4.642432 2.132840 3.762349 5.583018 0.000000 6 H 5.632682 2.710006 4.732540 6.321049 1.100314 7 H 4.951405 2.777028 4.141646 6.132970 1.101588 8 H 4.079550 2.787277 3.773279 4.708572 1.100961 9 O 2.046047 6.045310 3.510609 3.425651 6.548325 10 C 3.083000 7.153532 4.660296 3.534316 7.693854 11 H 3.869119 7.565983 5.010654 4.479619 8.351357 12 H 2.952973 6.870895 4.553291 2.817526 7.406930 13 C 3.951224 8.312672 5.880976 4.035226 8.560704 14 H 4.439873 8.735108 6.244209 4.911983 8.974413 15 H 4.853225 9.155176 6.737346 4.574004 9.458983 16 H 3.704751 8.153577 5.895377 3.464273 8.141399 17 C 3.077598 6.412480 3.848424 4.834371 7.065918 18 H 3.915871 7.487805 4.934009 5.405849 8.040419 19 H 2.989495 6.001253 3.614094 5.020864 6.478353 20 C 3.856259 6.311424 3.793790 5.643499 7.395630 21 H 4.370377 6.968079 4.445635 5.811503 8.144391 22 H 4.754646 6.864151 4.491436 6.661284 7.971199 23 H 3.539584 5.331272 2.903130 5.433891 6.587696 24 O 2.033634 5.018633 3.452951 3.609791 4.536071 25 C 3.041848 6.439592 4.850022 3.985797 5.747692 26 H 2.980267 6.934344 5.006071 3.814660 6.504511 27 H 3.911929 6.920510 5.420393 5.072504 6.169001 28 C 3.096741 4.510409 3.617253 4.738242 3.737976 29 H 3.005803 3.472629 3.008657 4.596145 2.686429 30 H 3.874683 5.191958 4.609672 5.123818 3.990253 31 C 3.961009 5.004067 4.003037 5.940764 4.596599 32 H 4.867395 5.035982 4.572009 6.791920 4.473568 33 H 3.714945 4.641782 3.353882 5.911880 4.721877 34 H 4.440508 6.075072 4.848055 6.335012 5.622535 35 C 3.745848 6.902821 5.678430 3.863183 5.850307 36 H 4.657682 7.994824 6.689084 4.586597 6.915979 37 H 3.388437 6.693510 5.464012 2.940866 5.735828 38 H 4.247045 6.685672 5.863021 4.455281 5.347302 39 C 6.065615 2.114326 3.864465 7.315669 4.069670 40 H 6.331257 2.733710 3.994549 7.835474 4.710293 41 H 6.997149 2.736526 4.867826 8.141441 4.329120 42 H 6.148451 2.732084 4.035391 7.188261 4.726787 6 7 8 9 10 6 H 0.000000 7 H 1.746323 0.000000 8 H 1.748782 1.761886 0.000000 9 O 7.578586 6.749918 6.084190 0.000000 10 C 8.668553 8.003477 7.135912 1.461537 0.000000 11 H 9.332459 8.670279 7.892045 2.077838 1.093749 12 H 8.307196 7.852031 6.789239 2.042502 1.091068 13 C 9.536136 8.776313 7.894307 2.464462 1.518942 14 H 9.995913 9.069064 8.369496 2.748904 2.182548 15 H 10.401065 9.740469 8.762230 3.401277 2.146029 16 H 9.079914 8.344751 7.379654 2.751888 2.158422 17 C 8.143756 7.103898 6.780228 1.455275 2.462976 18 H 9.123423 8.028607 7.700406 2.074118 2.582429 19 H 7.575568 6.374189 6.249829 2.034808 3.321897 20 C 8.437753 7.511880 7.282263 2.477315 3.197539 21 H 9.154911 8.362817 7.978367 2.790579 2.991101 22 H 9.022144 7.971272 7.954634 3.406702 4.142722 23 H 7.595495 6.768437 6.566648 2.742468 3.637989 24 O 5.563139 4.404145 3.980313 3.136293 4.346983 25 C 6.705783 5.546202 5.072051 3.609850 4.538445 26 H 7.492376 6.401344 5.824271 2.950802 3.680964 27 H 7.129091 5.778206 5.614521 4.282024 5.288388 28 C 4.748091 3.308853 3.412384 4.373742 5.694099 29 H 3.733007 2.383940 2.448148 4.613786 5.922528 30 H 4.861037 3.448888 3.551941 5.197296 6.421641 31 C 5.609580 3.976914 4.572721 4.714097 6.133795 32 H 5.381185 3.652260 4.641844 5.761457 7.193734 33 H 5.777335 4.248801 4.806163 4.251515 5.708712 34 H 6.623075 4.983646 5.504123 4.837809 6.184500 35 C 6.651505 5.729135 4.984511 4.665978 5.351625 36 H 7.690452 6.752181 6.044464 5.266922 5.781682 37 H 6.491172 5.821800 4.770446 4.455524 4.962273 38 H 6.058601 5.124115 4.502342 5.454001 6.270936 39 C 4.298005 4.637016 4.824072 7.315514 8.311889 40 H 5.060919 5.086417 5.505388 7.348515 8.397027 41 H 4.291895 4.872106 5.187903 8.350805 9.357447 42 H 4.945226 5.436696 5.316846 7.297678 8.134994 11 12 13 14 15 11 H 0.000000 12 H 1.777273 0.000000 13 C 2.181751 2.159730 0.000000 14 H 2.569648 3.082780 1.094731 0.000000 15 H 2.494826 2.517053 1.094841 1.768233 0.000000 16 H 3.081559 2.464333 1.093326 1.784217 1.768324 17 C 2.545140 3.306626 3.237544 3.029881 4.155333 18 H 2.562793 3.616990 2.891405 2.352526 3.740785 19 H 3.589420 4.068875 3.936273 3.660339 4.952433 20 C 2.809336 3.870712 4.300923 4.182537 5.023267 21 H 2.268527 3.614757 4.149209 4.122264 4.660039 22 H 3.692494 4.908640 5.065698 4.744150 5.783842 23 H 3.386316 4.057582 4.917945 4.968386 5.666528 24 O 5.190798 4.541611 4.687113 4.826061 5.730750 25 C 5.471209 4.838332 4.387124 4.403819 5.396275 26 H 4.608276 4.102917 3.352374 3.323359 4.363354 27 H 6.129286 5.731529 5.060780 4.858749 6.087155 28 C 6.451221 5.877140 6.119332 6.184657 7.175383 29 H 6.644379 5.947828 6.556413 6.756197 7.572583 30 H 7.262340 6.568538 6.660746 6.724275 7.694707 31 C 6.712931 6.530888 6.578905 6.420010 7.670094 32 H 7.753504 7.550991 7.670122 7.511716 8.760275 33 H 6.144690 6.141747 6.345986 6.185934 7.419567 34 H 6.762420 6.717157 6.406145 6.090786 7.498069 35 C 6.390665 5.408734 5.062093 5.274765 5.924181 36 H 6.816717 5.911723 5.204556 5.321406 5.979909 37 H 6.040969 4.817106 4.756731 5.190628 5.522944 38 H 7.293147 6.281067 6.103771 6.309449 6.984963 39 C 8.486644 8.018462 9.645189 10.063754 10.404264 40 H 8.470727 8.229700 9.748840 10.067112 10.530738 41 H 9.563709 9.032990 10.667583 11.097520 11.432132 42 H 8.242224 7.749825 9.531711 10.028122 10.200125 16 17 18 19 20 16 H 0.000000 17 C 3.734037 0.000000 18 H 3.524509 1.095385 0.000000 19 H 4.199140 1.093368 1.768141 0.000000 20 C 4.963018 1.520557 2.181380 2.167776 0.000000 21 H 4.970319 2.179415 2.544435 3.086862 1.093887 22 H 5.756986 2.144874 2.505971 2.497329 1.095211 23 H 5.447074 2.163464 3.085385 2.507010 1.092546 24 O 4.217817 3.624526 4.235979 2.972701 4.752174 25 C 3.724972 4.104387 4.369353 3.538458 5.482701 26 H 2.735845 3.489884 3.575981 3.156418 4.959931 27 H 4.490061 4.443407 4.600096 3.702552 5.816417 28 C 5.676385 4.595760 5.280288 3.731905 5.510080 29 H 6.144150 4.952307 5.786895 4.187690 5.646401 30 H 6.072913 5.501721 6.080594 4.644890 6.525285 31 C 6.325685 4.449898 5.068192 3.405358 5.220486 32 H 7.396593 5.466775 6.103305 4.416233 6.104262 33 H 6.262670 3.805689 4.532991 2.785963 4.337697 34 H 6.153310 4.437083 4.830724 3.367691 5.379944 35 C 4.157243 5.434485 5.695635 4.979269 6.789699 36 H 4.240499 5.979356 6.054066 5.573353 7.419252 37 H 3.798922 5.473529 5.801894 5.193010 6.752049 38 H 5.223062 6.154586 6.513255 5.570804 7.433580 39 C 9.665368 7.510824 8.602763 7.239277 6.989918 40 H 9.861261 7.331697 8.401680 7.038932 6.668850 41 H 10.638504 8.562748 9.654615 8.241953 8.072738 42 H 9.605536 7.588679 8.673340 7.473340 6.969628 21 22 23 24 25 21 H 0.000000 22 H 1.766008 0.000000 23 H 1.778891 1.776478 0.000000 24 O 5.531447 5.342389 4.602958 0.000000 25 C 6.175543 6.022607 5.583791 1.456674 0.000000 26 H 5.528621 5.536434 5.234170 2.038690 1.093682 27 H 6.603742 6.174741 5.978007 2.072233 1.095235 28 C 6.422778 5.935933 5.193112 1.463943 2.461041 29 H 6.523529 6.146285 5.129929 2.056421 3.299483 30 H 7.416338 6.946441 6.259784 2.077348 2.517381 31 C 6.254119 5.367511 4.973377 2.459091 3.259191 32 H 7.161627 6.170460 5.764590 3.398642 4.174771 33 H 5.400099 4.432378 4.021823 2.738281 3.753042 34 H 6.399683 5.426596 5.351088 2.744417 3.063358 35 C 7.392097 7.427797 6.820396 2.473825 1.520129 36 H 7.972813 8.013166 7.578777 3.405780 2.145965 37 H 7.238260 7.518941 6.727143 2.738464 2.162740 38 H 8.118478 8.031889 7.348391 2.779307 2.177148 39 C 7.510939 7.424980 5.906821 6.896844 8.347199 40 H 7.224818 6.958150 5.592642 7.082909 8.537899 41 H 8.608360 8.481626 6.992390 7.709306 9.147382 42 H 7.339089 7.487698 5.883712 7.270296 8.701632 26 27 28 29 30 26 H 0.000000 27 H 1.767432 0.000000 28 C 3.314740 2.554999 0.000000 29 H 4.080610 3.588140 1.090674 0.000000 30 H 3.561190 2.467124 1.093543 1.766672 0.000000 31 C 3.920981 2.922607 1.518409 2.167545 2.180719 32 H 4.937477 3.755489 2.146023 2.513412 2.502747 33 H 4.182941 3.577566 2.159574 2.489875 3.082550 34 H 3.637152 2.408959 2.180286 3.087599 2.558219 35 C 2.170284 2.183366 3.218463 3.846842 2.842824 36 H 2.503195 2.510175 4.154878 4.880483 3.697719 37 H 2.509040 3.086645 3.671238 4.051759 3.461592 38 H 3.087437 2.545648 3.013080 3.561374 2.318327 39 C 8.723222 8.804990 6.444227 5.469361 7.206836 40 H 8.871845 8.902384 6.599513 5.720395 7.437067 41 H 9.601325 9.577670 7.129338 6.114499 7.793884 42 H 8.972685 9.258779 7.019060 6.057971 7.818320 31 32 33 34 35 31 C 0.000000 32 H 1.094817 0.000000 33 H 1.093630 1.769951 0.000000 34 H 1.094928 1.769399 1.782457 0.000000 35 C 4.358147 5.091012 4.994340 4.270011 0.000000 36 H 5.124454 5.850377 5.798145 4.836783 1.095252 37 H 4.960276 5.727561 5.449983 5.032488 1.093217 38 H 4.233396 4.759891 5.022398 4.250830 1.094037 39 C 6.662859 6.626360 6.081434 7.714127 8.927226 40 H 6.570089 6.505809 5.871977 7.579338 9.280179 41 H 7.364427 7.197691 6.870603 8.439605 9.637041 42 H 7.330491 7.421835 6.697078 8.351821 9.256333 36 37 38 39 40 36 H 0.000000 37 H 1.778202 0.000000 38 H 1.767922 1.778140 0.000000 39 C 10.012572 8.681020 8.773132 0.000000 40 H 10.345293 9.122874 9.166263 1.099713 0.000000 41 H 10.729778 9.400766 9.383691 1.099318 1.758344 42 H 10.332742 8.897458 9.196407 1.099538 1.753559 41 42 41 H 0.000000 42 H 1.757892 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 0.467485 -0.073192 -0.569032 2 12 0 -3.977160 -0.328776 -0.453774 3 17 0 -1.542958 -1.157718 0.049206 4 17 0 1.229479 0.460872 -2.683737 5 6 0 -3.784827 1.788937 -0.619016 6 1 0 -4.652585 2.199908 -1.156407 7 1 0 -3.768199 2.322857 0.344389 8 1 0 -2.905022 2.139264 -1.180558 9 8 0 1.963537 -1.239061 0.198358 10 6 0 3.021158 -1.799028 -0.640669 11 1 0 3.156908 -2.846687 -0.357353 12 1 0 2.634649 -1.756356 -1.660090 13 6 0 4.308021 -1.000724 -0.522865 14 1 0 4.681626 -0.966883 0.505586 15 1 0 5.080882 -1.466369 -1.142976 16 1 0 4.157514 0.019615 -0.885658 17 6 0 1.946511 -1.713954 1.573862 18 1 0 2.978695 -1.725698 1.940370 19 1 0 1.402773 -0.947315 2.132492 20 6 0 1.276261 -3.071238 1.717524 21 1 0 1.812044 -3.851138 1.168633 22 1 0 1.269098 -3.356927 2.774793 23 1 0 0.244485 -3.032321 1.360341 24 8 0 0.546164 1.513166 0.700986 25 6 0 1.758799 2.313484 0.805421 26 1 0 2.582867 1.602954 0.694965 27 1 0 1.803912 2.720266 1.821312 28 6 0 -0.628090 2.086958 1.360546 29 1 0 -1.493776 1.759537 0.783525 30 1 0 -0.559043 3.175118 1.277017 31 6 0 -0.722039 1.627514 2.804724 32 1 0 -1.600198 2.082994 3.273764 33 1 0 -0.838941 0.541263 2.853907 34 1 0 0.157947 1.919259 3.387285 35 6 0 1.826437 3.403068 -0.252419 36 1 0 2.765661 3.955352 -0.140977 37 1 0 1.792084 2.969181 -1.255258 38 1 0 1.005333 4.118784 -0.150170 39 6 0 -5.285963 -1.989191 -0.433134 40 1 0 -5.262449 -2.535924 0.520753 41 1 0 -6.335763 -1.708723 -0.599743 42 1 0 -5.040483 -2.729813 -1.207861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3623309 0.2114491 0.1875590 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 967.9229267153 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= 8701 LenP2D= 23353. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001019 0.000371 -0.000034 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977410215 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8701 LenP2D= 23353. 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 0.000092168 0.000024535 0.000035398 2 12 0.000121555 0.000074785 -0.000015688 3 17 0.000007798 -0.000063922 -0.000060794 4 17 -0.000002069 0.000000551 -0.000027624 5 6 0.000083822 -0.000016161 0.000025045 6 1 -0.000033155 0.000044691 0.000012146 7 1 -0.000045803 -0.000012172 -0.000013898 8 1 -0.000002774 0.000000111 -0.000070229 9 8 -0.000036114 0.000063943 0.000057297 10 6 -0.000004786 0.000017015 -0.000024035 11 1 -0.000008487 -0.000002322 0.000009516 12 1 0.000005438 -0.000003735 -0.000000145 13 6 -0.000001398 0.000002078 0.000007828 14 1 0.000003222 -0.000007659 0.000001676 15 1 -0.000001033 0.000003389 0.000009111 16 1 -0.000004011 -0.000001465 -0.000000799 17 6 -0.000000498 -0.000041542 -0.000051643 18 1 0.000010084 -0.000005933 0.000012732 19 1 -0.000003625 -0.000006999 0.000010627 20 6 0.000005098 0.000004576 0.000016999 21 1 -0.000000016 -0.000001348 0.000004567 22 1 0.000001547 -0.000009670 0.000008209 23 1 0.000000664 0.000003764 0.000001625 24 8 -0.000069895 -0.000061827 0.000088300 25 6 -0.000046347 0.000060800 -0.000055533 26 1 0.000013262 0.000003093 -0.000007579 27 1 0.000013524 0.000001686 0.000004308 28 6 -0.000010888 -0.000001450 -0.000080700 29 1 -0.000069127 -0.000041902 0.000149104 30 1 0.000012700 -0.000000389 -0.000001158 31 6 0.000003217 0.000008518 -0.000031105 32 1 -0.000005348 -0.000002952 -0.000004706 33 1 0.000001648 -0.000004369 0.000006283 34 1 0.000004383 -0.000004884 -0.000008513 35 6 0.000015350 -0.000001969 -0.000018749 36 1 0.000002234 0.000003138 0.000000557 37 1 -0.000002368 0.000007120 -0.000003332 38 1 -0.000006770 0.000002164 -0.000004919 39 6 -0.000061376 -0.000066065 0.000022090 40 1 -0.000011659 0.000024026 0.000004765 41 1 0.000007439 0.000007948 0.000010691 42 1 0.000022394 0.000000805 -0.000017726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149104 RMS 0.000034207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211042 RMS 0.000038956 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -3.48D-07 DEPred=-5.09D-08 R= 6.83D+00 Trust test= 6.83D+00 RLast= 6.71D-02 DXMaxT set to 1.27D-01 ITU= 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 1 ITU= 0 -1 0 Eigenvalues --- 0.00023 0.00029 0.00162 0.00233 0.00437 Eigenvalues --- 0.00449 0.00495 0.00505 0.00555 0.00611 Eigenvalues --- 0.00794 0.00981 0.01006 0.01108 0.01138 Eigenvalues --- 0.01276 0.02092 0.02447 0.03662 0.04108 Eigenvalues --- 0.04385 0.04515 0.04850 0.05104 0.05350 Eigenvalues --- 0.05373 0.05448 0.05475 0.05511 0.05523 Eigenvalues --- 0.05581 0.05642 0.05829 0.05845 0.05863 Eigenvalues --- 0.05879 0.06270 0.07099 0.07939 0.08004 Eigenvalues --- 0.08417 0.09051 0.09355 0.09493 0.09724 Eigenvalues --- 0.10168 0.10948 0.11145 0.11258 0.11511 Eigenvalues --- 0.12798 0.12868 0.13027 0.13074 0.13417 Eigenvalues --- 0.13521 0.13746 0.14187 0.14358 0.15600 Eigenvalues --- 0.15676 0.15840 0.15949 0.15991 0.15999 Eigenvalues --- 0.16010 0.16016 0.16035 0.16053 0.16081 Eigenvalues --- 0.16133 0.16183 0.16328 0.16534 0.17439 Eigenvalues --- 0.18839 0.19705 0.22002 0.22456 0.22655 Eigenvalues --- 0.23450 0.23945 0.24733 0.25848 0.29793 Eigenvalues --- 0.30320 0.30481 0.30672 0.30806 0.31237 Eigenvalues --- 0.32580 0.33644 0.33680 0.33740 0.33776 Eigenvalues --- 0.34189 0.34201 0.34229 0.34251 0.34257 Eigenvalues --- 0.34270 0.34271 0.34296 0.34314 0.34331 Eigenvalues --- 0.34371 0.34387 0.34403 0.34419 0.34450 Eigenvalues --- 0.34461 0.34517 0.34579 0.34671 0.36538 Eigenvalues --- 0.36854 0.37075 0.38584 0.41063 1.60080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-4.82488755D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.83979 -2.64680 0.73286 -0.05613 0.13028 Iteration 1 RMS(Cart)= 0.01404764 RMS(Int)= 0.00012211 Iteration 2 RMS(Cart)= 0.00028196 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47203 0.00006 -0.00020 0.00004 -0.00016 4.47187 R2 4.36598 -0.00003 -0.00016 -0.00003 -0.00019 4.36579 R3 3.86647 0.00002 -0.00011 0.00006 -0.00005 3.86641 R4 3.84301 -0.00001 -0.00008 -0.00002 -0.00010 3.84292 R5 4.03048 -0.00003 0.00000 0.00004 0.00003 4.03051 R6 3.99550 0.00000 -0.00004 0.00002 -0.00002 3.99548 R7 2.07929 -0.00001 0.00005 -0.00002 0.00003 2.07932 R8 2.08170 0.00001 0.00007 0.00001 0.00010 2.08180 R9 2.08051 0.00002 -0.00011 -0.00002 -0.00011 2.08040 R10 4.50499 0.00002 0.01196 0.00263 0.01459 4.51958 R11 4.62633 0.00001 -0.01694 -0.00331 -0.02026 4.60607 R12 2.76190 0.00000 -0.00018 0.00004 -0.00014 2.76177 R13 2.75007 0.00002 0.00002 0.00004 0.00006 2.75013 R14 2.06689 0.00000 0.00002 0.00000 0.00002 2.06690 R15 2.06182 0.00000 0.00004 -0.00001 0.00003 2.06185 R16 2.87038 0.00001 0.00001 0.00005 0.00005 2.87044 R17 2.06874 0.00000 -0.00004 -0.00001 -0.00005 2.06870 R18 2.06895 0.00000 0.00000 0.00000 0.00001 2.06896 R19 2.06609 0.00000 0.00005 -0.00001 0.00005 2.06613 R20 2.06998 -0.00001 -0.00007 0.00000 -0.00007 2.06991 R21 2.06617 -0.00001 -0.00003 0.00000 -0.00003 2.06613 R22 2.87344 -0.00002 0.00005 -0.00003 0.00002 2.87346 R23 2.06715 0.00000 0.00000 -0.00001 -0.00001 2.06714 R24 2.06965 0.00000 -0.00001 0.00000 -0.00002 2.06963 R25 2.06461 0.00000 -0.00002 0.00001 -0.00001 2.06461 R26 2.75272 0.00002 -0.00028 0.00008 -0.00019 2.75252 R27 2.76645 0.00001 0.00013 -0.00006 0.00007 2.76652 R28 2.06676 -0.00001 -0.00003 0.00002 -0.00001 2.06675 R29 2.06970 -0.00001 -0.00001 -0.00003 -0.00005 2.06965 R30 2.87263 0.00000 0.00012 -0.00004 0.00008 2.87271 R31 2.06107 0.00004 -0.00004 -0.00001 -0.00005 2.06103 R32 2.06650 0.00000 -0.00002 0.00002 0.00000 2.06650 R33 2.86938 0.00002 0.00002 0.00003 0.00005 2.86943 R34 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 R35 2.06666 0.00000 0.00002 0.00001 0.00002 2.06668 R36 2.06911 0.00000 -0.00003 0.00000 -0.00003 2.06908 R37 2.06973 0.00000 -0.00001 0.00000 -0.00001 2.06972 R38 2.06588 0.00000 0.00003 -0.00002 0.00001 2.06589 R39 2.06743 0.00000 -0.00004 0.00002 -0.00002 2.06741 R40 2.07816 0.00000 -0.00004 0.00002 -0.00002 2.07813 R41 2.07741 0.00001 0.00005 0.00000 0.00005 2.07746 R42 2.07783 -0.00001 -0.00002 -0.00002 -0.00004 2.07778 A1 2.24625 0.00001 -0.00186 0.00005 -0.00181 2.24444 A2 1.83595 -0.00003 0.00105 0.00004 0.00110 1.83705 A3 1.80001 0.00010 0.00034 -0.00006 0.00028 1.80028 A4 1.80684 0.00001 0.00098 0.00003 0.00101 1.80785 A5 1.95901 0.00002 0.00070 0.00003 0.00072 1.95974 A6 1.75379 -0.00018 -0.00111 -0.00014 -0.00125 1.75254 A7 2.56134 0.00021 -0.00104 -0.00010 -0.00113 2.56021 A8 1.91514 0.00001 -0.00056 0.00012 -0.00045 1.91469 A9 1.99857 -0.00004 -0.00160 -0.00012 -0.00173 1.99684 A10 2.01255 0.00005 0.00229 -0.00004 0.00224 2.01478 A11 1.83176 0.00002 -0.00014 0.00006 -0.00008 1.83167 A12 1.83617 -0.00001 -0.00015 0.00002 -0.00013 1.83604 A13 1.85436 -0.00004 0.00008 -0.00002 0.00009 1.85445 A14 1.63180 0.00004 -0.00752 -0.00143 -0.00895 1.62285 A15 1.57290 0.00004 0.00663 0.00147 0.00811 1.58101 A16 2.13190 0.00004 0.00043 0.00000 0.00043 2.13233 A17 2.13163 -0.00001 -0.00081 -0.00006 -0.00087 2.13076 A18 2.01091 -0.00003 0.00024 -0.00003 0.00021 2.01112 A19 1.88399 0.00001 0.00012 0.00007 0.00019 1.88418 A20 1.83904 -0.00001 -0.00036 -0.00006 -0.00042 1.83862 A21 1.94678 0.00001 0.00051 0.00002 0.00053 1.94731 A22 1.90017 0.00000 -0.00001 -0.00002 -0.00003 1.90014 A23 1.95862 -0.00001 -0.00017 -0.00004 -0.00022 1.95841 A24 1.93054 0.00001 -0.00010 0.00003 -0.00007 1.93047 A25 1.95869 -0.00001 0.00048 -0.00009 0.00039 1.95908 A26 1.90774 0.00001 -0.00038 0.00010 -0.00028 1.90745 A27 1.92636 0.00001 0.00042 0.00004 0.00046 1.92682 A28 1.88004 0.00000 -0.00010 -0.00002 -0.00012 1.87992 A29 1.90696 0.00000 -0.00026 -0.00005 -0.00031 1.90665 A30 1.88194 0.00000 -0.00020 0.00002 -0.00018 1.88176 A31 1.88465 0.00000 0.00012 0.00001 0.00012 1.88477 A32 1.83374 0.00000 0.00007 -0.00015 -0.00008 1.83366 A33 1.96681 -0.00001 0.00003 -0.00001 0.00002 1.96683 A34 1.88092 0.00000 -0.00005 0.00003 -0.00001 1.88091 A35 1.95431 0.00001 -0.00011 0.00011 0.00001 1.95431 A36 1.93735 0.00000 -0.00005 -0.00001 -0.00006 1.93730 A37 1.95314 0.00000 -0.00003 0.00007 0.00004 1.95319 A38 1.90385 0.00000 0.00004 -0.00007 -0.00003 1.90382 A39 1.93220 -0.00001 -0.00002 0.00003 0.00001 1.93221 A40 1.87719 0.00000 -0.00006 -0.00001 -0.00007 1.87712 A41 1.90065 0.00001 0.00004 0.00004 0.00008 1.90073 A42 1.89517 0.00000 0.00002 -0.00006 -0.00004 1.89514 A43 2.10082 0.00007 0.00079 0.00017 0.00096 2.10179 A44 2.16045 0.00011 -0.00045 -0.00015 -0.00060 2.15985 A45 2.00435 -0.00018 -0.00030 -0.00003 -0.00033 2.00401 A46 1.83700 0.00000 0.00008 0.00015 0.00024 1.83724 A47 1.88057 0.00001 0.00028 -0.00020 0.00007 1.88065 A48 1.96162 -0.00002 -0.00012 -0.00008 -0.00020 1.96142 A49 1.87962 0.00000 -0.00004 0.00003 -0.00001 1.87961 A50 1.94105 0.00001 -0.00007 0.00021 0.00014 1.94120 A51 1.95781 0.00000 -0.00010 -0.00010 -0.00021 1.95760 A52 1.85525 0.00012 0.00022 -0.00010 0.00012 1.85537 A53 1.88069 -0.00003 0.00010 -0.00003 0.00007 1.88076 A54 1.93857 -0.00003 0.00015 0.00004 0.00020 1.93877 A55 1.88434 -0.00007 0.00027 0.00001 0.00028 1.88462 A56 1.94254 -0.00001 -0.00083 0.00001 -0.00082 1.94172 A57 1.95805 0.00003 0.00012 0.00005 0.00018 1.95823 A58 0.74600 -0.00001 0.00066 0.00010 0.00073 0.74673 A59 2.47151 -0.00007 -0.00891 -0.00185 -0.01070 2.46081 A60 2.55969 0.00002 0.00140 0.00028 0.00170 2.56139 A61 1.90839 0.00000 -0.00018 0.00000 -0.00018 1.90821 A62 1.92829 -0.00001 -0.00012 0.00000 -0.00012 1.92817 A63 1.95594 0.00001 0.00043 0.00000 0.00043 1.95637 A64 1.88412 0.00000 -0.00013 0.00002 -0.00010 1.88401 A65 1.88163 0.00000 0.00001 0.00000 0.00001 1.88164 A66 1.90354 0.00000 -0.00001 -0.00004 -0.00005 1.90349 A67 1.90581 0.00001 0.00013 0.00000 0.00013 1.90594 A68 1.93102 0.00000 0.00001 0.00001 0.00002 1.93104 A69 1.95032 0.00000 0.00000 -0.00004 -0.00004 1.95028 A70 1.89697 -0.00001 -0.00019 0.00007 -0.00012 1.89684 A71 1.87991 0.00000 0.00003 -0.00001 0.00002 1.87993 A72 1.89842 0.00000 0.00002 -0.00003 0.00000 1.89842 A73 1.96672 -0.00004 0.00070 -0.00027 0.00042 1.96714 A74 1.97066 -0.00001 -0.00112 0.00005 -0.00107 1.96959 A75 1.96480 0.00005 0.00040 0.00022 0.00062 1.96542 A76 1.85326 0.00001 0.00001 -0.00006 -0.00005 1.85320 A77 1.84576 0.00000 -0.00006 0.00005 -0.00001 1.84575 A78 1.85278 -0.00001 0.00009 0.00002 0.00011 1.85289 D1 2.15361 -0.00001 0.00190 0.00052 0.00242 2.15603 D2 -0.83944 0.00000 0.00303 0.00132 0.00436 -0.83508 D3 -0.23797 0.00000 0.00284 0.00041 0.00325 -0.23472 D4 3.05216 0.00001 0.00398 0.00121 0.00519 3.05735 D5 -2.26487 0.00003 0.00217 0.00042 0.00259 -2.26228 D6 1.02526 0.00004 0.00331 0.00122 0.00453 1.02978 D7 2.95352 -0.00011 0.00130 -0.00012 0.00118 2.95470 D8 -0.39888 -0.00011 0.00148 -0.00018 0.00130 -0.39758 D9 -0.84957 0.00002 -0.00037 -0.00008 -0.00045 -0.85002 D10 2.08122 0.00002 -0.00019 -0.00014 -0.00032 2.08089 D11 1.06032 -0.00005 0.00043 -0.00011 0.00033 1.06064 D12 -2.29208 -0.00005 0.00061 -0.00016 0.00045 -2.29163 D13 -0.41416 0.00001 -0.00097 -0.00029 -0.00126 -0.41542 D14 1.63999 0.00002 -0.00257 -0.00021 -0.00279 1.63719 D15 -2.48313 -0.00002 -0.00188 -0.00038 -0.00225 -2.48538 D16 -2.05703 0.00002 0.00618 0.00431 0.01049 -2.04653 D17 0.04271 -0.00001 0.00588 0.00407 0.00995 0.05266 D18 2.14043 0.00001 0.00548 0.00428 0.00976 2.15019 D19 1.36211 0.00006 0.00581 0.00078 0.00659 1.36870 D20 -2.82001 0.00007 0.00409 0.00090 0.00498 -2.81503 D21 -0.88033 0.00005 0.00389 0.00094 0.00484 -0.87549 D22 -1.38715 -0.00001 0.00442 0.00090 0.00531 -1.38184 D23 2.78364 -0.00005 0.00386 0.00076 0.00462 2.78827 D24 0.84705 -0.00005 0.00405 0.00069 0.00473 0.85179 D25 0.51258 -0.00001 -0.00019 -0.00009 -0.00028 0.51230 D26 2.74752 0.00005 0.00608 0.00115 0.00725 2.75477 D27 -0.51186 0.00001 -0.00012 0.00003 -0.00009 -0.51195 D28 -2.55654 0.00016 0.01639 0.00351 0.01989 -2.53666 D29 -2.35654 0.00000 0.00598 0.00062 0.00660 -2.34994 D30 -0.32834 0.00000 0.00585 0.00060 0.00645 -0.32190 D31 1.76722 0.00001 0.00578 0.00061 0.00639 1.77362 D32 0.64608 -0.00001 0.00483 -0.00013 0.00470 0.65077 D33 2.67428 -0.00001 0.00470 -0.00015 0.00454 2.67882 D34 -1.51334 0.00000 0.00463 -0.00014 0.00449 -1.50885 D35 -2.52343 -0.00001 -0.00017 -0.00072 -0.00089 -2.52433 D36 -0.51959 -0.00001 -0.00014 -0.00076 -0.00090 -0.52048 D37 1.59203 -0.00001 -0.00014 -0.00087 -0.00101 1.59102 D38 0.75710 0.00000 0.00087 0.00003 0.00089 0.75800 D39 2.76095 0.00000 0.00090 -0.00001 0.00089 2.76184 D40 -1.41062 -0.00001 0.00090 -0.00012 0.00078 -1.40984 D41 1.03027 0.00000 0.00150 0.00006 0.00156 1.03182 D42 3.11485 0.00000 0.00142 0.00005 0.00146 3.11632 D43 -1.10130 0.00000 0.00119 0.00015 0.00135 -1.09996 D44 -1.08630 0.00000 0.00110 -0.00002 0.00109 -1.08522 D45 0.99828 0.00000 0.00102 -0.00003 0.00099 0.99928 D46 3.06531 0.00000 0.00080 0.00008 0.00088 3.06619 D47 3.07109 0.00000 0.00130 0.00002 0.00132 3.07241 D48 -1.12751 0.00000 0.00122 0.00001 0.00123 -1.12628 D49 0.93952 0.00000 0.00100 0.00011 0.00111 0.94063 D50 1.09607 0.00000 -0.00086 0.00037 -0.00049 1.09558 D51 -3.11211 0.00000 -0.00092 0.00035 -0.00057 -3.11268 D52 -1.02772 0.00000 -0.00088 0.00025 -0.00063 -1.02835 D53 -1.03278 0.00000 -0.00096 0.00028 -0.00068 -1.03346 D54 1.04223 0.00000 -0.00102 0.00026 -0.00076 1.04147 D55 3.12662 0.00000 -0.00098 0.00016 -0.00082 3.12580 D56 -3.13574 0.00000 -0.00079 0.00017 -0.00062 -3.13637 D57 -1.06074 0.00000 -0.00085 0.00015 -0.00070 -1.06144 D58 1.02365 -0.00001 -0.00081 0.00005 -0.00076 1.02289 D59 -0.62777 0.00001 -0.00151 0.00003 -0.00148 -0.62924 D60 -2.62987 0.00000 -0.00162 0.00002 -0.00161 -2.63147 D61 1.48755 0.00001 -0.00161 0.00035 -0.00126 1.48628 D62 2.70666 -0.00001 -0.00164 0.00010 -0.00154 2.70512 D63 0.70456 -0.00002 -0.00176 0.00009 -0.00167 0.70289 D64 -1.46121 -0.00001 -0.00174 0.00042 -0.00132 -1.46254 D65 -0.34275 -0.00009 0.00384 0.00067 0.00450 -0.33825 D66 -2.35919 -0.00005 0.00337 0.00072 0.00408 -2.35511 D67 1.77282 -0.00005 0.00305 0.00064 0.00369 1.77651 D68 2.59856 -0.00007 0.00413 0.00063 0.00476 2.60333 D69 0.58212 -0.00003 0.00366 0.00068 0.00434 0.58647 D70 -1.56905 -0.00003 0.00334 0.00061 0.00395 -1.56509 D71 -3.11871 0.00000 0.00140 -0.00063 0.00077 -3.11794 D72 -1.03160 0.00000 0.00125 -0.00054 0.00071 -1.03089 D73 1.08656 0.00000 0.00129 -0.00060 0.00069 1.08726 D74 -1.06412 0.00000 0.00138 -0.00035 0.00103 -1.06309 D75 1.02299 0.00000 0.00123 -0.00026 0.00098 1.02396 D76 3.14115 0.00000 0.00127 -0.00031 0.00096 -3.14108 D77 1.04218 0.00001 0.00121 -0.00023 0.00098 1.04315 D78 3.12928 0.00001 0.00106 -0.00014 0.00092 3.13020 D79 -1.03574 0.00001 0.00109 -0.00019 0.00090 -1.03484 D80 -2.76784 0.00006 -0.02588 -0.00353 -0.02939 -2.79723 D81 -1.43250 -0.00002 -0.03443 -0.00540 -0.03985 -1.47235 D82 -0.75387 0.00004 -0.02553 -0.00361 -0.02912 -0.78298 D83 0.58147 -0.00004 -0.03408 -0.00549 -0.03958 0.54189 D84 1.40232 0.00003 -0.02573 -0.00353 -0.02924 1.37308 D85 2.73765 -0.00005 -0.03428 -0.00541 -0.03970 2.69795 D86 3.12819 -0.00005 0.00019 0.00008 0.00027 3.12845 D87 -1.08374 -0.00006 -0.00016 0.00011 -0.00004 -1.08379 D88 1.04292 -0.00005 0.00003 0.00007 0.00010 1.04302 D89 -1.09149 0.00007 0.00002 -0.00001 0.00001 -1.09148 D90 0.97976 0.00006 -0.00032 0.00003 -0.00029 0.97947 D91 3.10642 0.00006 -0.00014 -0.00001 -0.00015 3.10627 D92 1.02209 -0.00001 -0.00013 0.00005 -0.00008 1.02201 D93 3.09335 -0.00001 -0.00048 0.00009 -0.00039 3.09296 D94 -1.06318 -0.00001 -0.00029 0.00005 -0.00024 -1.06342 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.075254 0.001800 NO RMS Displacement 0.014105 0.001200 NO Predicted change in Energy=-1.071483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.486042 -0.290387 0.910120 2 12 0 3.825806 -0.457953 -0.228507 3 17 0 1.297849 -1.122993 -0.403043 4 17 0 -0.772032 -0.417042 3.199124 5 6 0 3.795606 1.523108 0.561150 6 1 0 4.780280 1.767825 0.986889 7 1 0 3.606525 2.308816 -0.187532 8 1 0 3.077279 1.695953 1.377307 9 8 0 -2.167202 -1.187815 0.165462 10 6 0 -3.064161 -1.978799 1.005513 11 1 0 -3.305755 -2.899681 0.467073 12 1 0 -2.481200 -2.231274 1.892574 13 6 0 -4.307402 -1.194467 1.388193 14 1 0 -4.876740 -0.866966 0.512418 15 1 0 -4.963065 -1.828721 1.993597 16 1 0 -4.037555 -0.322051 1.989434 17 6 0 -2.450477 -1.235658 -1.261205 18 1 0 -3.534044 -1.146217 -1.394137 19 1 0 -1.988287 -0.334426 -1.673004 20 6 0 -1.896706 -2.485208 -1.927611 21 1 0 -2.353262 -3.396285 -1.530024 22 1 0 -2.116484 -2.446451 -2.999833 23 1 0 -0.813783 -2.545514 -1.796127 24 8 0 -0.735960 1.600674 0.205214 25 6 0 -1.899465 2.385428 0.595112 26 1 0 -2.721795 1.667489 0.661955 27 1 0 -2.126275 3.076011 -0.224119 28 6 0 0.309461 2.354782 -0.488797 29 1 0 1.254808 1.875744 -0.231206 30 1 0 0.320479 3.367235 -0.075690 31 6 0 0.081162 2.350146 -1.989965 32 1 0 0.869695 2.931842 -2.478288 33 1 0 0.124468 1.329481 -2.380374 34 1 0 -0.881127 2.796339 -2.261522 35 6 0 -1.692916 3.110051 1.915406 36 1 0 -2.604092 3.661963 2.169808 37 1 0 -1.479794 2.397635 2.716767 38 1 0 -0.872146 3.831108 1.857883 39 6 0 5.003952 -2.033913 -1.002232 40 1 0 4.753538 -2.278904 -2.044640 41 1 0 6.079790 -1.808085 -0.990561 42 1 0 4.881486 -2.969617 -0.437970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.462800 0.000000 3 Cl 2.366411 2.619791 0.000000 4 Cl 2.310275 5.735019 4.214070 0.000000 5 C 4.662945 2.132856 3.764347 5.620179 0.000000 6 H 5.654757 2.709667 4.734560 6.363631 1.100328 7 H 4.970896 2.775747 4.141708 6.170212 1.101641 8 H 4.106223 2.788950 3.779216 4.754047 1.100900 9 O 2.046018 6.050128 3.511976 3.426907 6.562069 10 C 3.083267 7.162920 4.663000 3.536223 7.714741 11 H 3.867232 7.570008 5.010677 4.477427 8.366555 12 H 2.951765 6.886361 4.558438 2.814208 7.434136 13 C 3.955845 8.324977 5.884937 4.047555 8.586499 14 H 4.446216 8.743601 6.247333 4.926403 8.995800 15 H 4.856349 9.168479 6.740993 4.583764 9.486885 16 H 3.712030 8.171302 5.901864 3.483678 8.173312 17 C 3.076881 6.408043 3.846958 4.835478 7.067201 18 H 3.915656 7.483301 4.932545 5.409109 8.041904 19 H 2.988513 5.992121 3.610171 5.022324 6.472659 20 C 3.854859 6.304273 3.792773 5.641420 7.393440 21 H 4.368915 6.964813 4.446185 5.808702 8.147516 22 H 4.753388 6.851655 4.489157 6.659814 7.961835 23 H 3.537908 5.323638 2.902282 5.429979 6.584597 24 O 2.033583 5.023521 3.453219 3.610537 4.546185 25 C 3.042528 6.445300 4.850582 3.988210 5.760085 26 H 2.982189 6.941289 5.007849 3.818909 6.519779 27 H 3.912735 6.922152 5.421096 5.074839 6.172263 28 C 3.096241 4.510423 3.616516 4.738501 3.734606 29 H 3.004215 3.472201 3.003964 4.596968 2.684741 30 H 3.873047 5.190639 4.607012 5.122377 3.985333 31 C 3.962907 5.001051 4.007661 5.942383 4.581406 32 H 4.868479 5.028997 4.575111 6.792886 4.447884 33 H 3.718070 4.639542 3.361739 5.914799 4.708217 34 H 4.443341 6.072790 4.854178 6.336906 5.608959 35 C 3.745680 6.912547 5.677900 3.864757 5.871650 36 H 4.657683 8.004324 6.688835 4.588487 6.936758 37 H 3.387769 6.706596 5.462907 2.942109 5.765530 38 H 4.246652 6.694761 5.862063 4.455977 5.366217 39 C 6.069350 2.114315 3.863159 7.323091 4.068988 40 H 6.335457 2.734024 3.996593 7.841908 4.707767 41 H 7.001868 2.735695 4.866363 8.150824 4.326910 42 H 6.148657 2.732543 4.031587 7.190714 4.728843 6 7 8 9 10 6 H 0.000000 7 H 1.746321 0.000000 8 H 1.748658 1.761938 0.000000 9 O 7.594607 6.759213 6.106494 0.000000 10 C 8.693261 8.019044 7.166542 1.461464 0.000000 11 H 9.350924 8.679664 7.917796 2.077921 1.093759 12 H 8.339193 7.873986 6.825343 2.042135 1.091085 13 C 9.566723 8.796940 7.930206 2.464868 1.518970 14 H 10.021241 9.085225 8.401369 2.750440 2.182832 15 H 10.434624 9.762910 8.800584 3.401424 2.145849 16 H 9.117395 8.372133 7.420776 2.752207 2.158798 17 C 8.146084 7.099531 6.790595 1.455305 2.463103 18 H 9.126276 8.023769 7.711578 2.074208 2.583080 19 H 7.570205 6.363591 6.251944 2.034759 3.322035 20 C 8.435920 7.503073 7.290071 2.477368 3.197283 21 H 9.159165 8.358799 7.992136 2.790453 2.990583 22 H 9.012182 7.954523 7.955756 3.406733 4.142413 23 H 7.592339 6.759528 6.572754 2.742794 3.637933 24 O 5.573855 4.417340 3.990448 3.134598 4.344379 25 C 6.719666 5.561864 5.084799 3.608926 4.535573 26 H 7.509778 6.417208 5.843098 2.950736 3.678405 27 H 7.132909 5.784024 5.616592 4.281783 5.286088 28 C 4.744512 3.311119 3.402531 4.371717 5.691591 29 H 3.731535 2.391659 2.437425 4.610086 5.919499 30 H 4.855616 3.454108 3.536147 5.195690 6.419102 31 C 5.593073 3.959629 4.554472 4.713616 6.132350 32 H 5.353042 3.622977 4.611558 5.760532 7.192113 33 H 5.762567 4.229937 4.793074 4.250860 5.707565 34 H 6.607688 4.967709 5.488251 4.839187 6.183939 35 C 6.675775 5.757465 5.004396 4.664644 5.348328 36 H 7.714662 6.779368 6.063929 5.265798 5.778014 37 H 6.525157 5.857772 4.801399 4.453891 4.959011 38 H 6.079941 5.153600 4.515285 5.452619 6.267894 39 C 4.296492 4.634202 4.825575 7.314700 8.314357 40 H 5.056372 5.080518 5.506274 7.346541 8.397019 41 H 4.287909 4.869370 5.186536 8.350688 9.360839 42 H 4.948113 5.436000 5.321460 7.295406 8.136257 11 12 13 14 15 11 H 0.000000 12 H 1.777277 0.000000 13 C 2.181632 2.159719 0.000000 14 H 2.569432 3.082982 1.094707 0.000000 15 H 2.494776 2.516329 1.094845 1.768139 0.000000 16 H 3.081768 2.465108 1.093351 1.784024 1.768231 17 C 2.547040 3.307343 3.235611 3.027940 4.154342 18 H 2.567266 3.617775 2.888212 2.348566 3.739606 19 H 3.591125 4.068703 3.935593 3.660987 4.952391 20 C 2.809220 3.872974 4.297910 4.177685 5.020897 21 H 2.267653 3.617706 4.145197 4.115454 4.656633 22 H 3.693131 4.910699 5.061854 4.738111 5.780913 23 H 3.384883 4.060239 4.916361 4.965332 5.665010 24 O 5.188989 4.536174 4.686945 4.830081 5.729527 25 C 5.470504 4.830710 4.386660 4.410110 5.394484 26 H 4.608473 4.095444 3.351471 3.330107 4.361197 27 H 6.130075 5.724826 5.059036 4.863601 6.084574 28 C 6.449252 5.872872 6.118470 6.186984 7.173806 29 H 6.640106 5.944392 6.556434 6.758055 7.571971 30 H 7.260744 6.562528 6.661033 6.729444 7.693877 31 C 6.713339 6.529106 6.575388 6.418140 7.666546 32 H 7.753463 7.549218 7.666709 7.509779 8.756814 33 H 6.144932 6.142195 6.341442 6.180995 7.415447 34 H 6.765256 6.715180 6.402055 6.089291 7.493960 35 C 6.388724 5.399229 5.063829 5.284106 5.923805 36 H 6.815189 5.901034 5.205487 5.331329 5.978580 37 H 6.037948 4.807173 4.760638 5.201540 5.524331 38 H 7.291113 6.272379 6.105571 6.318145 6.984820 39 C 8.482903 8.027849 9.649877 10.063995 10.409540 40 H 8.464412 8.236829 9.749922 10.063517 10.531970 41 H 9.560582 9.043346 10.673742 11.099108 11.438980 42 H 8.237409 7.757946 9.535287 10.027330 10.204379 16 17 18 19 20 16 H 0.000000 17 C 3.730971 0.000000 18 H 3.518711 1.095349 0.000000 19 H 4.196797 1.093351 1.768088 0.000000 20 C 4.960416 1.520570 2.181368 2.167735 0.000000 21 H 4.967327 2.179454 2.544704 3.086847 1.093883 22 H 5.752945 2.144854 2.505663 2.497510 1.095201 23 H 5.446739 2.163477 3.085361 2.506697 1.092542 24 O 4.216734 3.624188 4.234691 2.973322 4.752969 25 C 3.721022 4.106311 4.370523 3.542576 5.485183 26 H 2.729779 3.492910 3.578296 3.161919 4.963015 27 H 4.483262 4.446476 4.601952 3.708018 5.820803 28 C 5.674822 4.594032 5.277231 3.730125 5.510251 29 H 6.145783 4.946803 5.780809 4.181065 5.641607 30 H 6.071905 5.501843 6.080041 4.645871 6.526608 31 C 6.319817 4.449526 5.064512 3.404411 5.224606 32 H 7.391175 5.465610 6.099087 4.414188 6.107426 33 H 6.256614 3.803001 4.526196 2.780772 4.340736 34 H 6.144756 4.440777 4.830536 3.372514 5.388659 35 C 4.157180 5.435986 5.697249 4.982806 6.790968 36 H 4.237891 5.981818 6.056823 5.578311 7.421385 37 H 3.803662 5.474241 5.803306 5.195462 6.751758 38 H 5.223587 6.155645 6.514223 5.573564 7.434752 39 C 9.676228 7.501519 8.592961 7.227005 6.977040 40 H 9.868452 7.321200 8.389884 7.026472 6.654473 41 H 10.651260 8.553734 9.645037 8.229901 8.059842 42 H 9.615155 7.579051 8.663729 7.460786 6.956837 21 22 23 24 25 21 H 0.000000 22 H 1.765952 0.000000 23 H 1.778938 1.776444 0.000000 24 O 5.531394 5.343913 4.604596 0.000000 25 C 6.176596 6.026424 5.586673 1.456572 0.000000 26 H 5.530135 5.540722 5.237564 2.038778 1.093678 27 H 6.606628 6.180799 5.982926 2.072179 1.095211 28 C 6.422540 5.936527 5.194583 1.463979 2.460721 29 H 6.519155 6.141032 5.125970 2.056522 3.300306 30 H 7.416818 6.948982 6.261554 2.077429 2.518347 31 C 6.257750 5.371855 4.980562 2.459311 3.256801 32 H 7.164625 6.173760 5.770691 3.398723 4.172841 33 H 5.403249 4.434327 4.029547 2.738457 3.750313 34 H 6.407095 5.436733 5.362511 2.745082 3.060428 35 C 7.391851 7.430593 6.821567 2.473608 1.520170 36 H 7.973113 8.017211 7.580674 3.405651 2.146092 37 H 7.236553 7.519978 6.726405 2.737944 2.162798 38 H 8.118302 8.034522 7.349593 2.779334 2.177146 39 C 7.500882 7.406835 5.893899 6.900343 8.351003 40 H 7.212488 6.938132 5.579238 7.088551 8.543227 41 H 8.598242 8.463073 6.979548 7.713881 9.152508 42 H 7.329135 7.470504 5.870310 7.270278 8.702015 26 27 28 29 30 26 H 0.000000 27 H 1.767401 0.000000 28 C 3.314379 2.554023 0.000000 29 H 4.080990 3.587815 1.090648 0.000000 30 H 3.562119 2.468491 1.093545 1.766834 0.000000 31 C 3.918580 2.918539 1.518436 2.166965 2.180869 32 H 4.935435 3.752053 2.145912 2.512575 2.502735 33 H 4.179860 3.572905 2.159520 2.488974 3.082601 34 H 3.634430 2.404084 2.180602 3.087377 2.558835 35 C 2.170419 2.183237 3.218716 3.849745 2.843302 36 H 2.503079 2.510485 4.155200 4.883294 3.698952 37 H 2.509568 3.086575 3.671364 4.054747 3.461059 38 H 3.087506 2.545141 3.013741 3.565344 2.318671 39 C 8.726801 8.806641 6.446899 5.471378 7.208731 40 H 8.875825 8.906247 6.606172 5.726321 7.443632 41 H 9.606160 9.580257 7.132876 6.117815 7.796832 42 H 8.973431 9.257649 7.018207 6.055829 7.815992 31 32 33 34 35 31 C 0.000000 32 H 1.094812 0.000000 33 H 1.093642 1.769890 0.000000 34 H 1.094911 1.769386 1.782420 0.000000 35 C 4.356229 5.089526 4.992699 4.266631 0.000000 36 H 5.122028 5.848510 5.795660 4.832660 1.095248 37 H 4.959050 5.726612 5.449354 5.029983 1.093223 38 H 4.231782 4.758683 5.021374 4.247390 1.094027 39 C 6.665542 6.627936 6.084493 7.716949 8.934261 40 H 6.577400 6.513382 5.878898 7.586473 9.288679 41 H 7.367037 7.198980 6.873263 8.442181 9.646121 42 H 7.331554 7.421898 6.699581 8.353400 9.258699 36 37 38 39 40 36 H 0.000000 37 H 1.778126 0.000000 38 H 1.767921 1.778135 0.000000 39 C 10.019340 8.689566 8.781074 0.000000 40 H 10.353269 9.132111 9.176614 1.099701 0.000000 41 H 10.738676 9.411678 9.393803 1.099346 1.758322 42 H 10.335001 8.900880 9.199189 1.099514 1.753523 41 42 41 H 0.000000 42 H 1.757967 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 0.471605 -0.074110 -0.573226 2 12 0 -3.982178 -0.329621 -0.450295 3 17 0 -1.543692 -1.152964 0.038780 4 17 0 1.240385 0.451762 -2.687418 5 6 0 -3.802232 1.790501 -0.597871 6 1 0 -4.675618 2.201049 -1.126424 7 1 0 -3.784334 2.314437 0.371038 8 1 0 -2.927952 2.152873 -1.160279 9 8 0 1.963322 -1.238550 0.204624 10 6 0 3.025963 -1.800062 -0.626866 11 1 0 3.155501 -2.849062 -0.345571 12 1 0 2.647940 -1.752970 -1.649287 13 6 0 4.315045 -1.007265 -0.496434 14 1 0 4.681485 -0.978652 0.534725 15 1 0 5.090480 -1.473800 -1.112657 16 1 0 4.171740 0.015126 -0.856428 17 6 0 1.936200 -1.712534 1.580311 18 1 0 2.965620 -1.724370 1.954400 19 1 0 1.388649 -0.945335 2.134395 20 6 0 1.264400 -3.069474 1.720069 21 1 0 1.803506 -3.849890 1.175186 22 1 0 1.250059 -3.354673 2.777387 23 1 0 0.235035 -3.030249 1.356039 24 8 0 0.548239 1.515541 0.692713 25 6 0 1.760958 2.315158 0.800071 26 1 0 2.585105 1.603738 0.696182 27 1 0 1.801531 2.725722 1.814605 28 6 0 -0.627956 2.092138 1.346422 29 1 0 -1.492217 1.760220 0.769884 30 1 0 -0.559800 3.179857 1.256638 31 6 0 -0.725071 1.640869 2.792995 32 1 0 -1.604863 2.098274 3.257064 33 1 0 -0.841384 0.554821 2.847965 34 1 0 0.153060 1.936436 3.376396 35 6 0 1.834204 3.400968 -0.261329 36 1 0 2.773625 3.952556 -0.148160 37 1 0 1.803391 2.963625 -1.262787 38 1 0 1.013540 4.117981 -0.164897 39 6 0 -5.283887 -1.995652 -0.435373 40 1 0 -5.259362 -2.545055 0.516939 41 1 0 -6.334483 -1.718037 -0.601924 42 1 0 -5.035394 -2.733225 -1.212013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3625520 0.2111793 0.1871766 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 967.7861784964 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= 8700 LenP2D= 23351. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001196 0.000689 0.000234 Ang= 0.16 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977410817 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8700 LenP2D= 23351. 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 0.000077901 0.000011508 0.000058635 2 12 0.000081023 0.000069588 -0.000040341 3 17 -0.000027538 -0.000059055 -0.000072033 4 17 -0.000008873 0.000015655 -0.000025460 5 6 0.000136176 0.000012315 0.000013313 6 1 -0.000029233 0.000047527 0.000011579 7 1 -0.000063310 -0.000014445 0.000006824 8 1 -0.000019478 -0.000034104 -0.000069049 9 8 -0.000032309 0.000079962 0.000052558 10 6 0.000004542 -0.000008643 0.000004726 11 1 -0.000006916 0.000000899 0.000006222 12 1 0.000003988 -0.000009341 -0.000000862 13 6 -0.000005085 0.000009273 0.000015754 14 1 0.000005645 -0.000005619 -0.000006666 15 1 -0.000002226 0.000003567 0.000003481 16 1 -0.000002138 0.000001375 -0.000004118 17 6 0.000009766 -0.000065941 -0.000069876 18 1 0.000004752 -0.000007096 0.000017374 19 1 -0.000007692 0.000001411 0.000004466 20 6 -0.000002790 0.000004932 0.000023778 21 1 -0.000001963 -0.000002167 0.000002313 22 1 0.000004586 -0.000005774 0.000001995 23 1 -0.000001062 -0.000000264 0.000000604 24 8 -0.000005834 -0.000056270 0.000037645 25 6 -0.000071350 0.000091729 -0.000004039 26 1 0.000020876 -0.000011919 -0.000006281 27 1 0.000003646 -0.000006386 -0.000001800 28 6 0.000001250 -0.000011880 -0.000119383 29 1 -0.000071127 -0.000018365 0.000185190 30 1 0.000015670 0.000001903 -0.000005320 31 6 0.000013469 0.000009156 -0.000029779 32 1 -0.000006958 -0.000003713 -0.000002943 33 1 -0.000004029 -0.000004049 0.000003569 34 1 -0.000000451 -0.000006664 -0.000004336 35 6 0.000001945 -0.000018917 -0.000008875 36 1 0.000001490 0.000008503 -0.000008825 37 1 -0.000000839 0.000008655 -0.000003084 38 1 -0.000002152 0.000000575 -0.000007818 39 6 -0.000023962 -0.000050484 0.000050784 40 1 -0.000023083 0.000040758 -0.000002375 41 1 0.000010211 -0.000021547 -0.000000005 42 1 0.000023463 0.000003349 -0.000007543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185190 RMS 0.000036904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191531 RMS 0.000042399 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -6.02D-07 DEPred=-1.07D-06 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 2.1361D-01 2.9352D-01 Trust test= 5.62D-01 RLast= 9.78D-02 DXMaxT set to 2.14D-01 ITU= 1 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 -1 ITU= 1 0 -1 0 Eigenvalues --- 0.00019 0.00027 0.00169 0.00235 0.00436 Eigenvalues --- 0.00447 0.00493 0.00504 0.00555 0.00607 Eigenvalues --- 0.00739 0.00982 0.01006 0.01109 0.01133 Eigenvalues --- 0.01254 0.02089 0.02475 0.03609 0.04125 Eigenvalues --- 0.04390 0.04522 0.04851 0.05113 0.05348 Eigenvalues --- 0.05373 0.05460 0.05472 0.05503 0.05521 Eigenvalues --- 0.05594 0.05635 0.05826 0.05841 0.05859 Eigenvalues --- 0.05873 0.06213 0.07125 0.07882 0.08008 Eigenvalues --- 0.08589 0.09001 0.09360 0.09496 0.09724 Eigenvalues --- 0.10172 0.10962 0.10999 0.11224 0.11497 Eigenvalues --- 0.12460 0.12838 0.12910 0.13042 0.13109 Eigenvalues --- 0.13477 0.13736 0.14210 0.14419 0.15543 Eigenvalues --- 0.15664 0.15837 0.15897 0.15996 0.16001 Eigenvalues --- 0.16010 0.16013 0.16035 0.16051 0.16080 Eigenvalues --- 0.16137 0.16208 0.16227 0.16575 0.17189 Eigenvalues --- 0.17783 0.19655 0.21938 0.22397 0.22706 Eigenvalues --- 0.23421 0.23940 0.24995 0.25716 0.29088 Eigenvalues --- 0.30310 0.30479 0.30636 0.30815 0.31200 Eigenvalues --- 0.32022 0.33643 0.33678 0.33739 0.33776 Eigenvalues --- 0.34185 0.34200 0.34230 0.34252 0.34257 Eigenvalues --- 0.34269 0.34271 0.34298 0.34305 0.34329 Eigenvalues --- 0.34365 0.34387 0.34404 0.34418 0.34449 Eigenvalues --- 0.34457 0.34514 0.34578 0.34669 0.36144 Eigenvalues --- 0.36578 0.36916 0.38733 0.38865 1.57894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-5.25669022D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.02792 -0.31091 -3.02854 3.83171 -1.52018 Iteration 1 RMS(Cart)= 0.01500645 RMS(Int)= 0.00010651 Iteration 2 RMS(Cart)= 0.00036234 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47187 0.00004 0.00036 0.00010 0.00046 4.47233 R2 4.36579 -0.00003 -0.00030 0.00001 -0.00029 4.36550 R3 3.86641 0.00003 0.00027 0.00016 0.00043 3.86685 R4 3.84292 0.00000 -0.00024 0.00004 -0.00019 3.84272 R5 4.03051 -0.00003 -0.00006 0.00009 0.00003 4.03054 R6 3.99548 0.00000 -0.00005 0.00002 -0.00003 3.99545 R7 2.07932 -0.00001 -0.00003 -0.00001 -0.00004 2.07928 R8 2.08180 0.00001 0.00007 -0.00003 0.00006 2.08186 R9 2.08040 0.00003 -0.00010 -0.00001 -0.00009 2.08031 R10 4.51958 0.00002 0.01027 -0.00009 0.01017 4.52975 R11 4.60607 0.00001 -0.01676 -0.00333 -0.02009 4.58597 R12 2.76177 0.00001 -0.00014 0.00001 -0.00013 2.76164 R13 2.75013 0.00005 0.00023 0.00008 0.00031 2.75044 R14 2.06690 0.00000 0.00001 0.00000 0.00002 2.06692 R15 2.06185 0.00000 0.00003 0.00000 0.00003 2.06188 R16 2.87044 0.00001 0.00004 0.00007 0.00011 2.87055 R17 2.06870 0.00000 -0.00002 -0.00001 -0.00004 2.06866 R18 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 R19 2.06613 0.00000 0.00004 0.00001 0.00005 2.06618 R20 2.06991 -0.00001 -0.00008 -0.00002 -0.00010 2.06981 R21 2.06613 0.00000 -0.00004 -0.00001 -0.00004 2.06609 R22 2.87346 -0.00002 -0.00003 -0.00003 -0.00006 2.87340 R23 2.06714 0.00000 -0.00002 0.00000 -0.00002 2.06712 R24 2.06963 0.00000 -0.00001 0.00001 0.00000 2.06963 R25 2.06461 0.00000 -0.00002 -0.00001 -0.00003 2.06458 R26 2.75252 0.00006 -0.00005 0.00006 0.00001 2.75253 R27 2.76652 0.00003 -0.00005 -0.00001 -0.00006 2.76646 R28 2.06675 -0.00001 -0.00007 0.00002 -0.00005 2.06670 R29 2.06965 -0.00001 -0.00005 -0.00002 -0.00007 2.06958 R30 2.87271 -0.00001 0.00005 -0.00003 0.00003 2.87273 R31 2.06103 0.00005 -0.00004 0.00000 -0.00004 2.06098 R32 2.06650 0.00000 0.00001 0.00002 0.00003 2.06653 R33 2.86943 0.00002 0.00009 -0.00002 0.00007 2.86949 R34 2.06889 0.00000 -0.00001 -0.00001 -0.00003 2.06887 R35 2.06668 0.00000 0.00001 0.00000 0.00001 2.06670 R36 2.06908 0.00000 -0.00004 0.00000 -0.00003 2.06905 R37 2.06972 0.00000 -0.00001 0.00000 0.00000 2.06972 R38 2.06589 0.00000 0.00003 -0.00002 0.00001 2.06590 R39 2.06741 0.00000 -0.00004 0.00002 -0.00002 2.06739 R40 2.07813 0.00000 -0.00001 0.00001 0.00000 2.07814 R41 2.07746 0.00000 0.00006 -0.00001 0.00004 2.07751 R42 2.07778 -0.00001 -0.00009 0.00000 -0.00008 2.07770 A1 2.24444 0.00005 -0.00163 0.00011 -0.00151 2.24293 A2 1.83705 -0.00007 0.00136 -0.00001 0.00135 1.83840 A3 1.80028 0.00010 0.00050 -0.00029 0.00020 1.80048 A4 1.80785 0.00000 0.00078 0.00025 0.00103 1.80888 A5 1.95974 -0.00001 0.00082 0.00027 0.00109 1.96083 A6 1.75254 -0.00011 -0.00206 -0.00050 -0.00256 1.74998 A7 2.56021 0.00017 0.00024 -0.00025 -0.00001 2.56020 A8 1.91469 0.00001 0.00042 0.00002 0.00044 1.91513 A9 1.99684 -0.00003 -0.00181 0.00012 -0.00170 1.99514 A10 2.01478 0.00004 0.00149 -0.00018 0.00130 2.01608 A11 1.83167 0.00002 0.00002 0.00009 0.00010 1.83178 A12 1.83604 0.00000 -0.00008 0.00008 0.00000 1.83604 A13 1.85445 -0.00004 -0.00005 -0.00010 -0.00012 1.85432 A14 1.62285 0.00005 -0.00656 -0.00123 -0.00780 1.61505 A15 1.58101 0.00005 0.00665 0.00035 0.00700 1.58801 A16 2.13233 0.00002 0.00042 0.00013 0.00055 2.13288 A17 2.13076 0.00002 -0.00080 -0.00027 -0.00107 2.12968 A18 2.01112 -0.00004 0.00003 -0.00001 0.00001 2.01113 A19 1.88418 0.00001 0.00022 0.00005 0.00027 1.88445 A20 1.83862 0.00001 -0.00027 -0.00011 -0.00038 1.83824 A21 1.94731 -0.00003 0.00033 0.00006 0.00038 1.94769 A22 1.90014 -0.00001 -0.00004 0.00002 -0.00003 1.90012 A23 1.95841 0.00000 -0.00029 -0.00008 -0.00037 1.95804 A24 1.93047 0.00002 0.00006 0.00007 0.00013 1.93060 A25 1.95908 -0.00002 0.00025 0.00002 0.00027 1.95935 A26 1.90745 0.00001 -0.00023 0.00003 -0.00020 1.90725 A27 1.92682 0.00001 0.00046 0.00016 0.00062 1.92745 A28 1.87992 0.00000 -0.00010 -0.00005 -0.00014 1.87978 A29 1.90665 0.00000 -0.00028 -0.00017 -0.00044 1.90621 A30 1.88176 0.00000 -0.00014 0.00000 -0.00014 1.88162 A31 1.88477 -0.00001 -0.00002 -0.00008 -0.00009 1.88468 A32 1.83366 0.00000 -0.00010 -0.00008 -0.00018 1.83348 A33 1.96683 0.00001 0.00010 0.00011 0.00021 1.96704 A34 1.88091 0.00000 0.00000 0.00003 0.00003 1.88094 A35 1.95431 0.00000 0.00002 -0.00004 -0.00002 1.95429 A36 1.93730 0.00000 -0.00002 0.00006 0.00003 1.93733 A37 1.95319 0.00000 0.00003 0.00009 0.00013 1.95331 A38 1.90382 0.00000 -0.00001 -0.00013 -0.00014 1.90368 A39 1.93221 0.00000 0.00000 0.00003 0.00003 1.93224 A40 1.87712 0.00000 -0.00008 -0.00003 -0.00011 1.87702 A41 1.90073 0.00000 0.00013 0.00010 0.00023 1.90096 A42 1.89514 0.00000 -0.00007 -0.00008 -0.00015 1.89498 A43 2.10179 -0.00003 0.00133 0.00003 0.00136 2.10315 A44 2.15985 0.00018 -0.00092 -0.00033 -0.00125 2.15860 A45 2.00401 -0.00016 -0.00034 0.00010 -0.00024 2.00377 A46 1.83724 -0.00001 -0.00008 0.00003 -0.00006 1.83718 A47 1.88065 0.00000 0.00025 -0.00023 0.00002 1.88067 A48 1.96142 -0.00001 -0.00033 0.00006 -0.00026 1.96116 A49 1.87961 0.00000 0.00009 0.00003 0.00012 1.87972 A50 1.94120 0.00001 0.00012 0.00024 0.00036 1.94156 A51 1.95760 0.00000 -0.00004 -0.00013 -0.00017 1.95744 A52 1.85537 0.00013 0.00001 -0.00011 -0.00010 1.85527 A53 1.88076 -0.00004 0.00023 0.00004 0.00026 1.88102 A54 1.93877 -0.00004 0.00031 -0.00005 0.00026 1.93904 A55 1.88462 -0.00009 0.00011 0.00004 0.00015 1.88477 A56 1.94172 0.00000 -0.00082 0.00004 -0.00078 1.94094 A57 1.95823 0.00004 0.00018 0.00003 0.00021 1.95844 A58 0.74673 -0.00001 0.00067 0.00027 0.00094 0.74768 A59 2.46081 -0.00008 -0.00902 -0.00254 -0.01147 2.44934 A60 2.56139 0.00003 0.00195 0.00170 0.00369 2.56508 A61 1.90821 0.00000 -0.00016 0.00000 -0.00016 1.90806 A62 1.92817 -0.00001 -0.00019 0.00000 -0.00019 1.92798 A63 1.95637 0.00000 0.00043 -0.00004 0.00040 1.95677 A64 1.88401 0.00000 -0.00004 0.00005 0.00001 1.88403 A65 1.88164 0.00000 -0.00001 0.00003 0.00002 1.88165 A66 1.90349 0.00000 -0.00005 -0.00004 -0.00008 1.90341 A67 1.90594 0.00000 0.00020 -0.00005 0.00015 1.90609 A68 1.93104 0.00001 0.00012 0.00009 0.00021 1.93125 A69 1.95028 -0.00001 -0.00012 -0.00004 -0.00016 1.95012 A70 1.89684 0.00000 -0.00011 0.00006 -0.00005 1.89679 A71 1.87993 0.00000 -0.00001 -0.00003 -0.00004 1.87989 A72 1.89842 0.00000 -0.00008 -0.00003 -0.00012 1.89830 A73 1.96714 -0.00008 -0.00010 -0.00033 -0.00043 1.96671 A74 1.96959 0.00004 -0.00097 0.00035 -0.00062 1.96897 A75 1.96542 0.00004 0.00098 0.00000 0.00098 1.96640 A76 1.85320 0.00001 -0.00001 -0.00004 -0.00006 1.85315 A77 1.84575 0.00002 0.00001 0.00005 0.00006 1.84581 A78 1.85289 -0.00003 0.00011 -0.00002 0.00009 1.85298 D1 2.15603 0.00000 0.00272 0.00149 0.00421 2.16025 D2 -0.83508 0.00001 0.00571 0.00274 0.00845 -0.82663 D3 -0.23472 -0.00001 0.00332 0.00119 0.00451 -0.23021 D4 3.05735 0.00000 0.00630 0.00244 0.00875 3.06609 D5 -2.26228 0.00004 0.00293 0.00100 0.00393 -2.25836 D6 1.02978 0.00005 0.00591 0.00225 0.00816 1.03795 D7 2.95470 -0.00014 -0.00058 -0.00072 -0.00130 2.95340 D8 -0.39758 -0.00015 -0.00013 -0.00194 -0.00207 -0.39965 D9 -0.85002 0.00001 -0.00165 -0.00060 -0.00225 -0.85227 D10 2.08089 0.00000 -0.00121 -0.00182 -0.00302 2.07787 D11 1.06064 -0.00005 -0.00153 -0.00047 -0.00200 1.05865 D12 -2.29163 -0.00006 -0.00108 -0.00169 -0.00277 -2.29440 D13 -0.41542 0.00002 -0.00288 -0.00078 -0.00366 -0.41908 D14 1.63719 0.00003 -0.00372 -0.00058 -0.00431 1.63289 D15 -2.48538 -0.00001 -0.00408 -0.00077 -0.00485 -2.49023 D16 -2.04653 0.00001 0.00910 0.00075 0.00985 -2.03668 D17 0.05266 -0.00001 0.00830 0.00071 0.00901 0.06167 D18 2.15019 0.00002 0.00845 0.00094 0.00939 2.15957 D19 1.36870 0.00006 0.00506 -0.00036 0.00470 1.37340 D20 -2.81503 0.00007 0.00456 -0.00021 0.00434 -2.81068 D21 -0.87549 0.00006 0.00446 -0.00013 0.00433 -0.87116 D22 -1.38184 -0.00002 0.00431 0.00107 0.00537 -1.37647 D23 2.78827 -0.00005 0.00294 0.00110 0.00404 2.79230 D24 0.85179 -0.00006 0.00298 0.00101 0.00397 0.85576 D25 0.51230 -0.00001 -0.00047 0.00032 -0.00016 0.51214 D26 2.75477 0.00006 0.00682 0.00431 0.01114 2.76592 D27 -0.51195 0.00002 0.00020 -0.00035 -0.00015 -0.51209 D28 -2.53666 0.00019 0.01725 0.00489 0.02213 -2.51452 D29 -2.34994 0.00000 0.00641 0.00305 0.00946 -2.34049 D30 -0.32190 0.00000 0.00633 0.00303 0.00936 -0.31254 D31 1.77362 0.00001 0.00641 0.00308 0.00949 1.78311 D32 0.65077 -0.00001 0.00355 0.00185 0.00540 0.65617 D33 2.67882 -0.00001 0.00347 0.00184 0.00530 2.68412 D34 -1.50885 0.00000 0.00355 0.00189 0.00543 -1.50341 D35 -2.52433 0.00000 -0.00204 -0.00015 -0.00218 -2.52651 D36 -0.52048 -0.00001 -0.00209 -0.00019 -0.00228 -0.52276 D37 1.59102 -0.00001 -0.00212 -0.00011 -0.00223 1.58879 D38 0.75800 0.00000 0.00072 0.00101 0.00172 0.75972 D39 2.76184 -0.00001 0.00067 0.00097 0.00163 2.76348 D40 -1.40984 0.00000 0.00063 0.00104 0.00167 -1.40816 D41 1.03182 0.00000 0.00137 0.00038 0.00175 1.03358 D42 3.11632 0.00000 0.00126 0.00035 0.00161 3.11793 D43 -1.09996 0.00000 0.00122 0.00047 0.00169 -1.09827 D44 -1.08522 0.00000 0.00107 0.00033 0.00140 -1.08382 D45 0.99928 0.00000 0.00095 0.00031 0.00125 1.00053 D46 3.06619 0.00001 0.00091 0.00042 0.00134 3.06752 D47 3.07241 0.00000 0.00128 0.00032 0.00160 3.07401 D48 -1.12628 0.00000 0.00116 0.00029 0.00145 -1.12483 D49 0.94063 0.00000 0.00113 0.00041 0.00154 0.94216 D50 1.09558 0.00000 -0.00048 0.00044 -0.00004 1.09553 D51 -3.11268 0.00000 -0.00056 0.00038 -0.00019 -3.11287 D52 -1.02835 0.00000 -0.00066 0.00022 -0.00045 -1.02880 D53 -1.03346 0.00001 -0.00055 0.00049 -0.00006 -1.03352 D54 1.04147 0.00001 -0.00064 0.00043 -0.00020 1.04127 D55 3.12580 0.00000 -0.00073 0.00027 -0.00046 3.12534 D56 -3.13637 0.00000 -0.00055 0.00044 -0.00011 -3.13647 D57 -1.06144 0.00000 -0.00064 0.00038 -0.00025 -1.06169 D58 1.02289 0.00000 -0.00074 0.00022 -0.00051 1.02238 D59 -0.62924 0.00001 -0.00179 -0.00042 -0.00222 -0.63146 D60 -2.63147 0.00001 -0.00197 -0.00037 -0.00233 -2.63381 D61 1.48628 0.00001 -0.00188 -0.00008 -0.00196 1.48433 D62 2.70512 -0.00002 -0.00211 0.00074 -0.00137 2.70375 D63 0.70289 -0.00001 -0.00228 0.00080 -0.00148 0.70140 D64 -1.46254 -0.00001 -0.00220 0.00109 -0.00111 -1.46365 D65 -0.33825 -0.00010 0.00414 0.00144 0.00558 -0.33268 D66 -2.35511 -0.00005 0.00390 0.00142 0.00533 -2.34978 D67 1.77651 -0.00004 0.00332 0.00139 0.00472 1.78123 D68 2.60333 -0.00010 0.00475 0.00028 0.00503 2.60835 D69 0.58647 -0.00004 0.00452 0.00026 0.00478 0.59125 D70 -1.56509 -0.00004 0.00394 0.00023 0.00417 -1.56092 D71 -3.11794 0.00000 0.00087 -0.00064 0.00023 -3.11771 D72 -1.03089 0.00000 0.00093 -0.00055 0.00039 -1.03050 D73 1.08726 0.00000 0.00083 -0.00055 0.00028 1.08753 D74 -1.06309 -0.00001 0.00063 -0.00040 0.00023 -1.06286 D75 1.02396 -0.00001 0.00070 -0.00031 0.00039 1.02435 D76 -3.14108 -0.00001 0.00059 -0.00031 0.00028 -3.14080 D77 1.04315 0.00000 0.00081 -0.00029 0.00052 1.04367 D78 3.13020 0.00000 0.00087 -0.00019 0.00068 3.13088 D79 -1.03484 0.00000 0.00076 -0.00020 0.00057 -1.03427 D80 -2.79723 0.00008 -0.02341 -0.00486 -0.02825 -2.82548 D81 -1.47235 -0.00001 -0.03166 -0.00601 -0.03769 -1.51005 D82 -0.78298 0.00006 -0.02309 -0.00485 -0.02792 -0.81091 D83 0.54189 -0.00003 -0.03134 -0.00600 -0.03737 0.50453 D84 1.37308 0.00004 -0.02332 -0.00476 -0.02806 1.34502 D85 2.69795 -0.00005 -0.03157 -0.00590 -0.03750 2.66045 D86 3.12845 -0.00006 0.00041 0.00022 0.00063 3.12908 D87 -1.08379 -0.00006 0.00016 0.00027 0.00043 -1.08335 D88 1.04302 -0.00007 0.00026 0.00020 0.00046 1.04348 D89 -1.09148 0.00007 0.00010 0.00008 0.00017 -1.09130 D90 0.97947 0.00008 -0.00016 0.00014 -0.00002 0.97945 D91 3.10627 0.00007 -0.00005 0.00006 0.00001 3.10628 D92 1.02201 -0.00001 -0.00022 0.00018 -0.00004 1.02197 D93 3.09296 -0.00001 -0.00048 0.00024 -0.00024 3.09272 D94 -1.06342 -0.00001 -0.00037 0.00017 -0.00021 -1.06363 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.060648 0.001800 NO RMS Displacement 0.015116 0.001200 NO Predicted change in Energy=-9.236023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.487614 -0.291937 0.919925 2 12 0 3.828437 -0.456017 -0.236926 3 17 0 1.300905 -1.123614 -0.387964 4 17 0 -0.777563 -0.420738 3.208157 5 6 0 3.805978 1.530636 0.538861 6 1 0 4.794115 1.778151 0.954795 7 1 0 3.611682 2.309892 -0.215255 8 1 0 3.094167 1.711403 1.358940 9 8 0 -2.168191 -1.186113 0.169436 10 6 0 -3.071708 -1.972779 1.006389 11 1 0 -3.305862 -2.898423 0.472831 12 1 0 -2.496793 -2.216938 1.901016 13 6 0 -4.320855 -1.188989 1.370747 14 1 0 -4.883398 -0.871007 0.487132 15 1 0 -4.979955 -1.820112 1.975692 16 1 0 -4.059857 -0.310230 1.966681 17 6 0 -2.441256 -1.239936 -1.259176 18 1 0 -3.523573 -1.148518 -1.400284 19 1 0 -1.973936 -0.341663 -1.671588 20 6 0 -1.885770 -2.493746 -1.916010 21 1 0 -2.347250 -3.402014 -1.517705 22 1 0 -2.098016 -2.459215 -2.989891 23 1 0 -0.803913 -2.555845 -1.776911 24 8 0 -0.737146 1.598749 0.214174 25 6 0 -1.902611 2.383454 0.598288 26 1 0 -2.725495 1.665693 0.659555 27 1 0 -2.124414 3.075130 -0.221344 28 6 0 0.311506 2.353202 -0.474505 29 1 0 1.255142 1.871112 -0.216433 30 1 0 0.323749 3.364230 -0.057915 31 6 0 0.087748 2.353909 -1.976400 32 1 0 0.879198 2.935305 -2.460309 33 1 0 0.130052 1.334335 -2.369780 34 1 0 -0.872624 2.803028 -2.249840 35 6 0 -1.702904 3.106618 1.920449 36 1 0 -2.615231 3.658494 2.170764 37 1 0 -1.493991 2.393475 2.722281 38 1 0 -0.881711 3.827551 1.867868 39 6 0 4.998661 -2.036656 -1.013081 40 1 0 4.742701 -2.282321 -2.053984 41 1 0 6.075015 -1.812965 -1.006950 42 1 0 4.877000 -2.971389 -0.447121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.471412 0.000000 3 Cl 2.366657 2.618572 0.000000 4 Cl 2.310122 5.751963 4.212618 0.000000 5 C 4.679948 2.132871 3.765560 5.651712 0.000000 6 H 5.673019 2.710025 4.735584 6.399714 1.100309 7 H 4.986218 2.774474 4.142280 6.200125 1.101673 8 H 4.127380 2.789919 3.782167 4.791234 1.100854 9 O 2.046246 6.054562 3.514147 3.428334 6.573271 10 C 3.083869 7.173452 4.667446 3.538321 7.732727 11 H 3.864736 7.574122 5.011309 4.473614 8.378495 12 H 2.950418 6.905084 4.566979 2.809040 7.458197 13 C 3.962534 8.338634 5.890800 4.064628 8.610099 14 H 4.454834 8.751717 6.251017 4.946170 9.015310 15 H 4.861181 9.183910 6.746938 4.597533 9.512340 16 H 3.722492 8.191600 5.911321 3.510972 8.203585 17 C 3.076346 6.400670 3.843997 4.836943 7.066608 18 H 3.915884 7.475628 4.929604 5.413683 8.041173 19 H 2.987904 5.978200 3.603293 5.024885 6.465215 20 C 3.852964 6.294746 3.790393 5.637603 7.390401 21 H 4.367249 6.961207 4.447072 5.803938 8.150013 22 H 4.751543 6.834799 4.484029 6.656935 7.951613 23 H 3.535287 5.314086 2.900124 5.423125 6.581279 24 O 2.033481 5.026938 3.453619 3.611633 4.555221 25 C 3.043580 6.450201 4.851261 3.992573 5.772245 26 H 2.984664 6.946896 5.008935 3.826617 6.533984 27 H 3.913917 6.921393 5.421257 5.079033 6.175186 28 C 3.095124 4.507434 3.615889 4.737385 3.730263 29 H 3.001215 3.469552 2.999984 4.594810 2.682006 30 H 3.870664 5.187405 4.604836 5.119189 3.980469 31 C 3.964876 4.991413 4.010990 5.943656 4.563940 32 H 4.869215 5.014231 4.576819 6.792598 4.419747 33 H 3.721348 4.629523 3.367492 5.917552 4.691605 34 H 4.446847 6.064089 4.858943 6.339671 5.593313 35 C 3.745417 6.924042 5.678600 3.867387 5.894089 36 H 4.658031 8.015424 6.689676 4.592748 6.958650 37 H 3.387140 6.723448 5.463972 2.944340 5.796679 38 H 4.245478 6.705565 5.862306 4.455915 5.386697 39 C 6.072872 2.114299 3.859769 7.334494 4.068979 40 H 6.337347 2.733673 3.995520 7.850409 4.705203 41 H 7.006745 2.735207 4.863175 8.164757 4.326399 42 H 6.150395 2.733270 4.025695 7.200066 4.731541 6 7 8 9 10 6 H 0.000000 7 H 1.746400 0.000000 8 H 1.748602 1.761845 0.000000 9 O 7.607717 6.765868 6.123964 0.000000 10 C 8.714546 8.031275 7.191350 1.461395 0.000000 11 H 9.365482 8.686335 7.937006 2.078064 1.093768 12 H 8.367402 7.892038 6.854528 2.041800 1.091100 13 C 9.594770 8.813779 7.962096 2.465182 1.519029 14 H 10.044452 9.098233 8.430329 2.751831 2.183059 15 H 10.465284 9.781278 8.834219 3.401548 2.145754 16 H 9.153036 8.395140 7.458982 2.752392 2.159321 17 C 8.146233 7.094301 6.797488 1.455470 2.463191 18 H 9.126649 8.017278 7.719258 2.074246 2.583730 19 H 7.562937 6.352226 6.251788 2.034748 3.322229 20 C 8.432762 7.495964 7.294405 2.477650 3.196603 21 H 9.162230 8.356501 8.001946 2.790828 2.989750 22 H 9.000961 7.940003 7.953940 3.406914 4.141854 23 H 7.588390 6.753640 6.575561 2.743298 3.637254 24 O 5.583507 4.427463 4.000268 3.131350 4.339770 25 C 6.733471 5.574467 5.098827 3.605032 4.528808 26 H 7.526244 6.429626 5.861715 2.946796 3.671326 27 H 7.136631 5.786918 5.620555 4.279348 5.280727 28 C 4.739976 3.310626 3.393616 4.369246 5.687996 29 H 3.728907 2.397041 2.426792 4.605945 5.915439 30 H 4.850300 3.456427 3.523427 5.192983 6.414478 31 C 5.574342 3.939756 4.536063 4.714406 6.131836 32 H 5.322454 3.591361 4.581560 5.760922 7.191449 33 H 5.744846 4.208971 4.778233 4.252316 5.708484 34 H 6.590295 4.948910 5.472693 4.841967 6.184443 35 C 6.701385 5.782804 5.027306 4.659408 5.339419 36 H 7.740328 6.803400 6.086661 5.260739 5.768481 37 H 6.560710 5.891010 4.834782 4.448035 4.949510 38 H 6.103175 5.180083 4.532626 5.447617 6.259558 39 C 4.297339 4.631708 4.827165 7.313380 8.319447 40 H 5.053991 5.074303 5.505956 7.342049 8.398017 41 H 4.287804 4.867520 5.186913 8.350286 9.367050 42 H 4.952814 5.435690 5.326245 7.293974 8.141982 11 12 13 14 15 11 H 0.000000 12 H 1.777280 0.000000 13 C 2.181428 2.159877 0.000000 14 H 2.568899 3.083258 1.094688 0.000000 15 H 2.494781 2.515778 1.094846 1.768031 0.000000 16 H 3.082018 2.466377 1.093377 1.783748 1.768164 17 C 2.549111 3.308236 3.232952 3.024856 4.152826 18 H 2.572572 3.618616 2.883732 2.342750 3.737553 19 H 3.592991 4.068604 3.934691 3.661318 4.952233 20 C 2.808378 3.875520 4.293577 4.170629 5.017281 21 H 2.266004 3.621384 4.139535 4.105778 4.651599 22 H 3.693540 4.913114 5.056644 4.729741 5.776767 23 H 3.382077 4.062985 4.913749 4.960521 5.662389 24 O 5.185534 4.527833 4.685309 4.833799 5.726516 25 C 5.466542 4.818066 4.382573 4.414631 5.388623 26 H 4.604655 4.082690 3.346666 3.334835 4.354956 27 H 6.128706 5.713936 5.053891 4.866819 6.078196 28 C 6.446888 5.866500 6.116440 6.189289 7.170744 29 H 6.635232 5.939088 6.555540 6.759874 7.570137 30 H 7.257864 6.553038 6.659221 6.734143 7.690398 31 C 6.715825 6.527392 6.572008 6.417271 7.663099 32 H 7.755670 7.547455 7.663377 7.508857 8.753386 33 H 6.148347 6.144229 6.337924 6.177391 7.412545 34 H 6.770534 6.713240 6.398058 6.088995 7.489907 35 C 6.381660 5.382461 5.060442 5.290694 5.917329 36 H 6.808311 5.882813 5.200699 5.338125 5.970351 37 H 6.028854 4.789154 4.759396 5.209685 5.519389 38 H 7.284323 6.256632 6.102501 6.324270 6.978777 39 C 8.480311 8.044022 9.656840 10.063025 10.418849 40 H 8.458353 8.249640 9.750497 10.055389 10.534797 41 H 9.558704 9.060649 10.682551 11.099837 11.450265 42 H 8.234735 7.775330 9.543696 10.027452 10.215430 16 17 18 19 20 16 H 0.000000 17 C 3.726979 0.000000 18 H 3.510952 1.095298 0.000000 19 H 4.193931 1.093328 1.768048 0.000000 20 C 4.956782 1.520538 2.181287 2.167712 0.000000 21 H 4.963174 2.179508 2.544753 3.086874 1.093874 22 H 5.747570 2.144722 2.505392 2.497468 1.095200 23 H 5.445956 2.163460 3.085282 2.506521 1.092528 24 O 4.213774 3.623933 4.232981 2.975054 4.754528 25 C 3.712431 4.107221 4.369969 3.547349 5.487172 26 H 2.719075 3.493566 3.577660 3.166789 4.963830 27 H 4.471471 4.449413 4.602906 3.714879 5.825910 28 C 5.671162 4.593914 5.275124 3.730757 5.513516 29 H 6.146011 4.942600 5.775447 4.176218 5.639670 30 H 6.067672 5.503329 6.080191 4.649402 6.530725 31 C 6.312539 4.452639 5.063648 3.407280 5.234326 32 H 7.384172 5.468160 6.098004 4.415991 6.116854 33 H 6.250186 3.804200 4.522549 2.779066 4.350132 34 H 6.134320 4.448324 4.833631 3.381767 5.403122 35 C 4.151170 5.435780 5.696339 4.986665 6.790871 36 H 4.228400 5.982421 6.056800 5.583563 7.421852 37 H 3.803238 5.472749 5.801763 5.197828 6.749234 38 H 5.218392 6.155486 6.513180 5.577011 7.435366 39 C 9.691040 7.486501 8.577131 7.205813 6.958419 40 H 9.876229 7.302570 8.369236 7.001828 6.633276 41 H 10.668473 8.539254 9.629595 8.209269 8.041389 42 H 9.632009 7.564009 8.648757 7.439765 6.936917 21 22 23 24 25 21 H 0.000000 22 H 1.765876 0.000000 23 H 1.779066 1.776333 0.000000 24 O 5.531679 5.346501 4.607552 0.000000 25 C 6.176307 6.030312 5.589757 1.456576 0.000000 26 H 5.528579 5.543199 5.239297 2.038720 1.093651 27 H 6.609357 6.188257 5.989273 2.072170 1.095175 28 C 6.424933 5.940734 5.199920 1.463949 2.460511 29 H 6.517391 6.139013 5.125695 2.056408 3.301162 30 H 7.419385 6.955138 6.266886 2.077607 2.519762 31 C 6.266598 5.382461 4.994050 2.459538 3.254446 32 H 7.173568 6.184263 5.783825 3.398795 4.171093 33 H 5.412583 4.442955 4.044414 2.738387 3.747238 34 H 6.419742 5.453482 5.380140 2.745907 3.057572 35 C 7.389071 7.432769 6.822180 2.473405 1.520184 36 H 7.970407 8.020364 7.581755 3.405583 2.146214 37 H 7.231405 7.519465 6.724188 2.737701 2.162965 38 H 8.116435 8.037453 7.351069 2.779057 2.177036 39 C 7.488741 7.378967 5.875616 6.900855 8.352331 40 H 7.197826 6.906708 5.560262 7.087733 8.541907 41 H 8.586064 8.434935 6.961635 7.715988 9.155831 42 H 7.315830 7.441696 5.849256 7.269257 8.702318 26 27 28 29 30 26 H 0.000000 27 H 1.767426 0.000000 28 C 3.313931 2.553229 0.000000 29 H 4.081057 3.587629 1.090625 0.000000 30 H 3.563380 2.470584 1.093561 1.766925 0.000000 31 C 3.916151 2.914454 1.518471 2.166423 2.181062 32 H 4.933486 3.748893 2.145818 2.511737 2.502798 33 H 4.176221 3.567739 2.159417 2.488144 3.082647 34 H 3.631975 2.399128 2.180899 3.087167 2.559451 35 C 2.170670 2.183103 3.218895 3.852632 2.843872 36 H 2.503430 2.510656 4.155361 4.886024 3.700162 37 H 2.510200 3.086586 3.671633 4.057910 3.460641 38 H 3.087586 2.544652 3.013998 3.569048 2.318715 39 C 8.727410 8.803147 6.444403 5.469847 7.206713 40 H 8.872658 8.900456 6.604416 5.726313 7.442780 41 H 9.608709 9.578167 7.131514 6.117885 7.796222 42 H 8.973583 9.253711 7.013968 6.051519 7.811763 31 32 33 34 35 31 C 0.000000 32 H 1.094798 0.000000 33 H 1.093649 1.769893 0.000000 34 H 1.094893 1.769371 1.782359 0.000000 35 C 4.354129 5.087989 4.990669 4.262962 0.000000 36 H 5.119277 5.846440 5.792653 4.828067 1.095247 37 H 4.957930 5.725805 5.448705 5.027506 1.093230 38 H 4.229641 4.757101 5.019706 4.243259 1.094015 39 C 6.657485 6.617011 6.075159 7.708703 8.942585 40 H 6.570330 6.505027 5.869962 7.578325 9.294224 41 H 7.358671 7.187130 6.863337 8.433377 9.657535 42 H 7.323552 7.411098 6.690993 8.345769 9.265132 36 37 38 39 40 36 H 0.000000 37 H 1.778095 0.000000 38 H 1.767885 1.778056 0.000000 39 C 10.027110 8.702501 8.790197 0.000000 40 H 10.357651 9.141778 9.183979 1.099703 0.000000 41 H 10.749656 9.428211 9.406170 1.099370 1.758305 42 H 10.341285 8.911588 9.205841 1.099472 1.753528 41 42 41 H 0.000000 42 H 1.758009 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 0.475446 -0.074100 -0.578552 2 12 0 -3.986813 -0.328188 -0.447350 3 17 0 -1.545219 -1.148443 0.024577 4 17 0 1.252607 0.447102 -2.690668 5 6 0 -3.815721 1.793462 -0.583250 6 1 0 -4.693268 2.204223 -1.104657 7 1 0 -3.795460 2.310125 0.389545 8 1 0 -2.945641 2.163861 -1.146851 9 8 0 1.962928 -1.237483 0.209520 10 6 0 3.032577 -1.797493 -0.613837 11 1 0 3.154657 -2.849096 -0.338963 12 1 0 2.666081 -1.741255 -1.640003 13 6 0 4.323754 -1.011598 -0.463234 14 1 0 4.679874 -0.993413 0.571749 15 1 0 5.103354 -1.476469 -1.075447 16 1 0 4.189318 0.014656 -0.815662 17 6 0 1.922346 -1.716088 1.583450 18 1 0 2.947994 -1.728730 1.967593 19 1 0 1.369074 -0.950807 2.134450 20 6 0 1.249765 -3.073678 1.712362 21 1 0 1.794386 -3.852264 1.170372 22 1 0 1.225403 -3.362144 2.768608 23 1 0 0.223869 -3.033615 1.338797 24 8 0 0.550025 1.515909 0.686894 25 6 0 1.763735 2.312965 0.801887 26 1 0 2.586947 1.599435 0.705605 27 1 0 1.797535 2.725500 1.815831 28 6 0 -0.629117 2.095862 1.332206 29 1 0 -1.490625 1.761206 0.753179 30 1 0 -0.560470 3.183174 1.237786 31 6 0 -0.734124 1.650940 2.780230 32 1 0 -1.616444 2.110453 3.237333 33 1 0 -0.850959 0.565145 2.839115 34 1 0 0.140713 1.948728 3.367405 35 6 0 1.846978 3.396661 -0.260955 36 1 0 2.786786 3.946423 -0.142260 37 1 0 1.822126 2.957764 -1.261906 38 1 0 1.027260 4.115637 -0.171492 39 6 0 -5.282426 -1.998932 -0.431231 40 1 0 -5.254470 -2.548119 0.521112 41 1 0 -6.334170 -1.724349 -0.595707 42 1 0 -5.033283 -2.735820 -1.208253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3630247 0.2109430 0.1867947 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 967.7367933427 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= 8701 LenP2D= 23351. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000454 0.000989 0.000398 Ang= 0.13 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977412595 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8701 LenP2D= 23351. 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 0.000044918 -0.000016961 0.000055204 2 12 0.000080606 0.000041024 -0.000030096 3 17 -0.000135903 -0.000041858 -0.000063964 4 17 -0.000009924 0.000025125 -0.000015465 5 6 0.000141075 0.000028511 -0.000009574 6 1 -0.000018946 0.000046535 0.000006621 7 1 -0.000056274 -0.000000082 0.000017561 8 1 -0.000020483 -0.000060538 -0.000052138 9 8 0.000004498 0.000044465 0.000006049 10 6 -0.000006385 -0.000017972 0.000030868 11 1 -0.000001874 0.000002601 0.000006215 12 1 0.000003932 -0.000004169 -0.000001610 13 6 -0.000009196 0.000006329 0.000012987 14 1 0.000004388 -0.000002037 -0.000005155 15 1 -0.000000649 0.000003407 0.000000470 16 1 -0.000004771 0.000009558 -0.000006727 17 6 0.000005033 -0.000056865 -0.000030532 18 1 -0.000000811 -0.000002316 0.000006957 19 1 -0.000005494 0.000005922 0.000000491 20 6 -0.000005018 0.000001641 0.000015990 21 1 0.000000562 -0.000002747 0.000002073 22 1 0.000006698 -0.000003670 0.000000793 23 1 0.000002239 -0.000006784 -0.000000450 24 8 0.000017946 -0.000005301 0.000003842 25 6 -0.000038619 0.000057197 0.000025590 26 1 0.000014306 -0.000018068 0.000002338 27 1 -0.000008951 -0.000012031 -0.000009087 28 6 0.000036656 -0.000017632 -0.000150860 29 1 -0.000062159 0.000014986 0.000195458 30 1 0.000005693 0.000000601 -0.000007425 31 6 0.000011796 0.000003794 -0.000015212 32 1 -0.000005311 -0.000004499 -0.000003415 33 1 -0.000006679 -0.000002882 -0.000003527 34 1 -0.000003482 -0.000006831 -0.000002888 35 6 -0.000010926 -0.000015019 0.000005089 36 1 -0.000000920 0.000009761 -0.000015135 37 1 0.000001172 0.000005760 -0.000003851 38 1 0.000002020 -0.000000011 -0.000010031 39 6 0.000030628 -0.000007520 0.000058052 40 1 -0.000021757 0.000038623 -0.000010869 41 1 0.000011564 -0.000046570 -0.000013467 42 1 0.000008800 0.000006524 0.000008828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195458 RMS 0.000036299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404638 RMS 0.000067868 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -1.78D-06 DEPred=-9.24D-07 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 3.5924D-01 2.8936D-01 Trust test= 1.93D+00 RLast= 9.65D-02 DXMaxT set to 2.89D-01 ITU= 1 1 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= -1 1 0 -1 0 Eigenvalues --- 0.00015 0.00027 0.00156 0.00243 0.00432 Eigenvalues --- 0.00444 0.00489 0.00504 0.00556 0.00609 Eigenvalues --- 0.00677 0.00986 0.01018 0.01118 0.01130 Eigenvalues --- 0.01237 0.02026 0.02511 0.03411 0.04035 Eigenvalues --- 0.04392 0.04542 0.04853 0.05107 0.05302 Eigenvalues --- 0.05365 0.05408 0.05474 0.05501 0.05515 Eigenvalues --- 0.05566 0.05628 0.05697 0.05832 0.05849 Eigenvalues --- 0.05870 0.05905 0.07034 0.07860 0.08007 Eigenvalues --- 0.08546 0.08969 0.09276 0.09497 0.09729 Eigenvalues --- 0.10071 0.10365 0.11011 0.11166 0.11483 Eigenvalues --- 0.12596 0.12882 0.12903 0.13077 0.13134 Eigenvalues --- 0.13514 0.13710 0.14302 0.14501 0.15282 Eigenvalues --- 0.15696 0.15838 0.15865 0.15993 0.15998 Eigenvalues --- 0.16011 0.16013 0.16034 0.16041 0.16065 Eigenvalues --- 0.16122 0.16167 0.16265 0.16491 0.16753 Eigenvalues --- 0.17967 0.19641 0.21879 0.22340 0.22603 Eigenvalues --- 0.23404 0.23931 0.24941 0.26195 0.27970 Eigenvalues --- 0.30313 0.30491 0.30625 0.30788 0.31120 Eigenvalues --- 0.31830 0.33643 0.33676 0.33739 0.33786 Eigenvalues --- 0.34178 0.34198 0.34230 0.34250 0.34257 Eigenvalues --- 0.34269 0.34272 0.34292 0.34300 0.34329 Eigenvalues --- 0.34362 0.34388 0.34405 0.34424 0.34449 Eigenvalues --- 0.34456 0.34527 0.34582 0.34667 0.35314 Eigenvalues --- 0.36576 0.36895 0.37970 0.38942 1.73623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-9.66704788D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89181 1.26050 -1.07211 -1.06852 0.98831 Iteration 1 RMS(Cart)= 0.01422047 RMS(Int)= 0.00009054 Iteration 2 RMS(Cart)= 0.00028227 RMS(Int)= 0.00001664 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47233 -0.00005 0.00040 0.00012 0.00052 4.47285 R2 4.36550 -0.00002 -0.00027 -0.00002 -0.00029 4.36521 R3 3.86685 0.00002 0.00031 0.00021 0.00053 3.86737 R4 3.84272 0.00001 -0.00017 -0.00003 -0.00021 3.84252 R5 4.03054 -0.00002 -0.00012 0.00010 -0.00002 4.03052 R6 3.99545 0.00001 -0.00007 0.00004 -0.00004 3.99541 R7 2.07928 0.00000 -0.00003 -0.00004 -0.00007 2.07921 R8 2.08186 0.00003 0.00007 -0.00005 0.00007 2.08193 R9 2.08031 0.00007 -0.00009 -0.00002 -0.00006 2.08025 R10 4.52975 0.00005 0.00838 0.00139 0.00975 4.53950 R11 4.58597 0.00004 -0.01326 -0.00617 -0.01945 4.56652 R12 2.76164 0.00002 -0.00014 0.00002 -0.00012 2.76152 R13 2.75044 0.00003 0.00016 0.00020 0.00036 2.75080 R14 2.06692 0.00000 0.00002 -0.00001 0.00001 2.06694 R15 2.06188 0.00000 0.00003 0.00000 0.00003 2.06191 R16 2.87055 0.00002 0.00004 0.00009 0.00013 2.87068 R17 2.06866 0.00000 -0.00003 -0.00001 -0.00004 2.06863 R18 2.06896 0.00000 0.00001 -0.00001 0.00000 2.06896 R19 2.06618 0.00000 0.00003 0.00002 0.00005 2.06623 R20 2.06981 0.00000 -0.00007 -0.00003 -0.00010 2.06971 R21 2.06609 0.00001 -0.00004 -0.00001 -0.00004 2.06605 R22 2.87340 0.00000 -0.00003 -0.00004 -0.00007 2.87333 R23 2.06712 0.00000 -0.00001 -0.00001 -0.00002 2.06710 R24 2.06963 0.00000 -0.00002 0.00002 0.00000 2.06963 R25 2.06458 0.00000 -0.00001 -0.00001 -0.00002 2.06455 R26 2.75253 0.00004 -0.00009 0.00015 0.00006 2.75259 R27 2.76646 0.00011 -0.00007 -0.00002 -0.00009 2.76637 R28 2.06670 0.00000 -0.00006 0.00000 -0.00006 2.06664 R29 2.06958 0.00000 -0.00006 -0.00001 -0.00006 2.06952 R30 2.87273 -0.00001 0.00005 -0.00004 0.00001 2.87274 R31 2.06098 0.00010 -0.00003 -0.00002 -0.00005 2.06093 R32 2.06653 0.00000 0.00002 0.00001 0.00003 2.06656 R33 2.86949 0.00001 0.00009 0.00000 0.00009 2.86958 R34 2.06887 0.00000 -0.00001 -0.00002 -0.00003 2.06884 R35 2.06670 0.00000 0.00001 0.00000 0.00001 2.06671 R36 2.06905 0.00000 -0.00003 0.00000 -0.00003 2.06901 R37 2.06972 0.00000 0.00000 0.00000 0.00000 2.06971 R38 2.06590 0.00000 0.00002 0.00000 0.00002 2.06592 R39 2.06739 0.00000 -0.00003 0.00000 -0.00003 2.06736 R40 2.07814 0.00001 -0.00003 0.00003 0.00000 2.07814 R41 2.07751 0.00000 0.00007 -0.00002 0.00005 2.07756 R42 2.07770 0.00000 -0.00008 -0.00001 -0.00009 2.07761 A1 2.24293 0.00009 -0.00133 -0.00019 -0.00153 2.24140 A2 1.83840 -0.00015 0.00120 0.00029 0.00149 1.83989 A3 1.80048 0.00010 0.00068 -0.00030 0.00038 1.80086 A4 1.80888 0.00000 0.00058 0.00036 0.00095 1.80983 A5 1.96083 -0.00003 0.00062 0.00042 0.00104 1.96186 A6 1.74998 -0.00006 -0.00207 -0.00072 -0.00279 1.74719 A7 2.56020 0.00007 0.00080 -0.00020 0.00060 2.56079 A8 1.91513 -0.00006 0.00069 0.00029 0.00098 1.91611 A9 1.99514 0.00000 -0.00171 -0.00006 -0.00180 1.99335 A10 2.01608 0.00009 0.00118 -0.00035 0.00081 2.01689 A11 1.83178 0.00003 0.00000 0.00018 0.00018 1.83196 A12 1.83604 0.00000 -0.00008 0.00012 0.00002 1.83606 A13 1.85432 -0.00007 -0.00007 -0.00012 -0.00014 1.85419 A14 1.61505 0.00008 -0.00496 -0.00189 -0.00687 1.60818 A15 1.58801 0.00008 0.00560 0.00179 0.00739 1.59540 A16 2.13288 0.00001 0.00044 0.00011 0.00053 2.13341 A17 2.12968 0.00001 -0.00069 -0.00036 -0.00107 2.12862 A18 2.01113 -0.00002 -0.00002 0.00000 -0.00003 2.01109 A19 1.88445 0.00001 0.00019 0.00012 0.00030 1.88475 A20 1.83824 0.00001 -0.00026 -0.00012 -0.00037 1.83787 A21 1.94769 -0.00003 0.00037 -0.00005 0.00033 1.94802 A22 1.90012 -0.00001 -0.00005 0.00003 -0.00003 1.90009 A23 1.95804 0.00000 -0.00026 -0.00015 -0.00041 1.95763 A24 1.93060 0.00002 0.00001 0.00017 0.00018 1.93078 A25 1.95935 -0.00002 0.00023 0.00001 0.00023 1.95958 A26 1.90725 0.00001 -0.00019 0.00000 -0.00019 1.90706 A27 1.92745 0.00001 0.00039 0.00027 0.00065 1.92810 A28 1.87978 0.00000 -0.00008 -0.00007 -0.00014 1.87963 A29 1.90621 0.00000 -0.00021 -0.00025 -0.00047 1.90574 A30 1.88162 0.00000 -0.00016 0.00004 -0.00012 1.88151 A31 1.88468 -0.00001 0.00000 -0.00010 -0.00009 1.88459 A32 1.83348 -0.00001 -0.00008 -0.00014 -0.00022 1.83326 A33 1.96704 0.00002 -0.00001 0.00025 0.00024 1.96728 A34 1.88094 0.00000 0.00002 0.00000 0.00002 1.88096 A35 1.95429 0.00000 0.00005 -0.00004 0.00001 1.95430 A36 1.93733 0.00000 0.00000 0.00002 0.00002 1.93735 A37 1.95331 0.00000 -0.00001 0.00014 0.00013 1.95344 A38 1.90368 0.00000 0.00001 -0.00014 -0.00013 1.90355 A39 1.93224 0.00001 0.00000 0.00004 0.00004 1.93228 A40 1.87702 0.00000 -0.00006 -0.00005 -0.00011 1.87690 A41 1.90096 0.00000 0.00010 0.00014 0.00024 1.90120 A42 1.89498 -0.00001 -0.00004 -0.00013 -0.00018 1.89480 A43 2.10315 -0.00020 0.00162 -0.00032 0.00130 2.10445 A44 2.15860 0.00040 -0.00107 -0.00010 -0.00118 2.15742 A45 2.00377 -0.00020 -0.00041 0.00017 -0.00025 2.00352 A46 1.83718 -0.00002 0.00013 -0.00029 -0.00016 1.83702 A47 1.88067 0.00000 0.00008 0.00000 0.00008 1.88075 A48 1.96116 0.00001 -0.00038 0.00009 -0.00029 1.96087 A49 1.87972 0.00000 0.00011 0.00004 0.00015 1.87987 A50 1.94156 0.00000 0.00022 0.00011 0.00032 1.94189 A51 1.95744 0.00000 -0.00013 0.00003 -0.00010 1.95734 A52 1.85527 0.00025 0.00005 -0.00016 -0.00012 1.85516 A53 1.88102 -0.00008 0.00013 0.00017 0.00029 1.88131 A54 1.93904 -0.00009 0.00033 -0.00004 0.00029 1.93933 A55 1.88477 -0.00014 0.00008 0.00001 0.00008 1.88485 A56 1.94094 -0.00001 -0.00073 0.00001 -0.00072 1.94022 A57 1.95844 0.00007 0.00016 0.00002 0.00018 1.95862 A58 0.74768 -0.00001 0.00049 0.00039 0.00087 0.74855 A59 2.44934 -0.00012 -0.00732 -0.00324 -0.01040 2.43894 A60 2.56508 0.00002 0.00169 0.00108 0.00284 2.56792 A61 1.90806 0.00000 -0.00016 0.00002 -0.00014 1.90792 A62 1.92798 0.00000 -0.00015 -0.00004 -0.00019 1.92779 A63 1.95677 0.00000 0.00039 -0.00003 0.00036 1.95713 A64 1.88403 0.00000 -0.00005 0.00008 0.00002 1.88405 A65 1.88165 0.00000 -0.00002 0.00004 0.00002 1.88167 A66 1.90341 0.00000 -0.00001 -0.00007 -0.00008 1.90332 A67 1.90609 -0.00001 0.00020 -0.00006 0.00015 1.90623 A68 1.93125 0.00001 0.00005 0.00017 0.00022 1.93147 A69 1.95012 -0.00001 -0.00009 -0.00008 -0.00017 1.94995 A70 1.89679 0.00001 -0.00011 0.00008 -0.00003 1.89676 A71 1.87989 0.00000 0.00001 -0.00005 -0.00005 1.87984 A72 1.89830 0.00000 -0.00006 -0.00006 -0.00012 1.89818 A73 1.96671 -0.00008 -0.00003 -0.00054 -0.00057 1.96614 A74 1.96897 0.00009 -0.00099 0.00048 -0.00052 1.96845 A75 1.96640 0.00000 0.00092 0.00008 0.00100 1.96740 A76 1.85315 -0.00001 0.00000 -0.00005 -0.00006 1.85309 A77 1.84581 0.00003 0.00006 0.00004 0.00010 1.84591 A78 1.85298 -0.00003 0.00007 -0.00001 0.00006 1.85304 D1 2.16025 0.00001 0.00264 0.00177 0.00441 2.16466 D2 -0.82663 0.00001 0.00504 0.00390 0.00894 -0.81769 D3 -0.23021 0.00000 0.00311 0.00158 0.00469 -0.22552 D4 3.06609 0.00000 0.00551 0.00371 0.00921 3.07531 D5 -2.25836 0.00005 0.00299 0.00128 0.00427 -2.25409 D6 1.03795 0.00005 0.00539 0.00341 0.00879 1.04674 D7 2.95340 -0.00021 -0.00052 -0.00055 -0.00106 2.95234 D8 -0.39965 -0.00022 0.00023 -0.00203 -0.00180 -0.40145 D9 -0.85227 -0.00001 -0.00118 -0.00074 -0.00192 -0.85419 D10 2.07787 -0.00002 -0.00043 -0.00222 -0.00265 2.07522 D11 1.05865 -0.00005 -0.00134 -0.00055 -0.00189 1.05676 D12 -2.29440 -0.00007 -0.00059 -0.00204 -0.00263 -2.29703 D13 -0.41908 0.00003 -0.00291 -0.00037 -0.00328 -0.42236 D14 1.63289 0.00002 -0.00352 0.00002 -0.00351 1.62937 D15 -2.49023 0.00000 -0.00409 -0.00050 -0.00458 -2.49481 D16 -2.03668 0.00000 0.00672 0.00438 0.01110 -2.02558 D17 0.06167 0.00000 0.00596 0.00427 0.01023 0.07190 D18 2.15957 0.00002 0.00601 0.00466 0.01066 2.17024 D19 1.37340 0.00016 0.00426 0.00067 0.00493 1.37833 D20 -2.81068 0.00011 0.00413 0.00112 0.00524 -2.80545 D21 -0.87116 0.00010 0.00401 0.00127 0.00528 -0.86588 D22 -1.37647 -0.00010 0.00341 0.00124 0.00464 -1.37183 D23 2.79230 -0.00009 0.00189 0.00100 0.00289 2.79519 D24 0.85576 -0.00009 0.00196 0.00080 0.00273 0.85849 D25 0.51214 -0.00001 -0.00057 -0.00007 -0.00065 0.51150 D26 2.76592 0.00007 0.00551 0.00327 0.00881 2.77473 D27 -0.51209 0.00003 0.00036 0.00001 0.00037 -0.51173 D28 -2.51452 0.00028 0.01430 0.00621 0.02049 -2.49403 D29 -2.34049 0.00000 0.00494 0.00489 0.00983 -2.33066 D30 -0.31254 0.00000 0.00483 0.00491 0.00975 -0.30279 D31 1.78311 0.00001 0.00489 0.00502 0.00992 1.79303 D32 0.65617 0.00000 0.00263 0.00286 0.00549 0.66166 D33 2.68412 0.00000 0.00253 0.00289 0.00541 2.68954 D34 -1.50341 0.00001 0.00259 0.00300 0.00558 -1.49783 D35 -2.52651 0.00000 -0.00196 -0.00081 -0.00276 -2.52927 D36 -0.52276 -0.00001 -0.00197 -0.00092 -0.00289 -0.52564 D37 1.58879 0.00000 -0.00202 -0.00085 -0.00287 1.58592 D38 0.75972 0.00000 0.00025 0.00117 0.00141 0.76113 D39 2.76348 -0.00001 0.00023 0.00106 0.00129 2.76476 D40 -1.40816 0.00000 0.00018 0.00113 0.00130 -1.40686 D41 1.03358 0.00000 0.00118 0.00063 0.00181 1.03539 D42 3.11793 -0.00001 0.00110 0.00055 0.00165 3.11957 D43 -1.09827 0.00000 0.00102 0.00076 0.00178 -1.09649 D44 -1.08382 0.00000 0.00086 0.00062 0.00148 -1.08234 D45 1.00053 0.00000 0.00078 0.00054 0.00132 1.00185 D46 3.06752 0.00001 0.00070 0.00075 0.00145 3.06897 D47 3.07401 0.00000 0.00110 0.00057 0.00167 3.07568 D48 -1.12483 0.00000 0.00102 0.00049 0.00151 -1.12332 D49 0.94216 0.00000 0.00094 0.00070 0.00164 0.94380 D50 1.09553 0.00000 -0.00070 0.00076 0.00006 1.09559 D51 -3.11287 0.00000 -0.00077 0.00069 -0.00009 -3.11295 D52 -1.02880 0.00000 -0.00082 0.00046 -0.00037 -1.02916 D53 -1.03352 0.00000 -0.00074 0.00074 -0.00001 -1.03352 D54 1.04127 0.00000 -0.00081 0.00066 -0.00015 1.04112 D55 3.12534 0.00000 -0.00086 0.00043 -0.00043 3.12491 D56 -3.13647 0.00000 -0.00080 0.00075 -0.00005 -3.13652 D57 -1.06169 0.00000 -0.00087 0.00068 -0.00019 -1.06188 D58 1.02238 0.00000 -0.00092 0.00045 -0.00047 1.02191 D59 -0.63146 0.00003 -0.00150 -0.00062 -0.00212 -0.63358 D60 -2.63381 0.00004 -0.00172 -0.00053 -0.00225 -2.63605 D61 1.48433 0.00003 -0.00137 -0.00063 -0.00199 1.48233 D62 2.70375 -0.00002 -0.00209 0.00077 -0.00132 2.70244 D63 0.70140 -0.00002 -0.00231 0.00086 -0.00144 0.69996 D64 -1.46365 -0.00003 -0.00195 0.00076 -0.00119 -1.46484 D65 -0.33268 -0.00015 0.00325 0.00190 0.00514 -0.32753 D66 -2.34978 -0.00007 0.00308 0.00189 0.00497 -2.34482 D67 1.78123 -0.00005 0.00258 0.00178 0.00436 1.78559 D68 2.60835 -0.00017 0.00419 0.00043 0.00462 2.61298 D69 0.59125 -0.00009 0.00402 0.00043 0.00445 0.59569 D70 -1.56092 -0.00007 0.00352 0.00032 0.00384 -1.55708 D71 -3.11771 0.00000 0.00076 -0.00057 0.00019 -3.11752 D72 -1.03050 0.00001 0.00078 -0.00041 0.00037 -1.03013 D73 1.08753 0.00000 0.00067 -0.00042 0.00025 1.08778 D74 -1.06286 -0.00001 0.00083 -0.00081 0.00001 -1.06285 D75 1.02435 -0.00001 0.00085 -0.00065 0.00019 1.02454 D76 -3.14080 -0.00001 0.00074 -0.00066 0.00008 -3.14072 D77 1.04367 -0.00001 0.00102 -0.00066 0.00036 1.04403 D78 3.13088 0.00000 0.00104 -0.00050 0.00054 3.13142 D79 -1.03427 0.00000 0.00094 -0.00051 0.00043 -1.03385 D80 -2.82548 0.00014 -0.01888 -0.00649 -0.02532 -2.85080 D81 -1.51005 -0.00002 -0.02555 -0.00893 -0.03453 -1.54458 D82 -0.81091 0.00010 -0.01867 -0.00638 -0.02501 -0.83591 D83 0.50453 -0.00005 -0.02534 -0.00882 -0.03421 0.47031 D84 1.34502 0.00009 -0.01889 -0.00635 -0.02519 1.31983 D85 2.66045 -0.00007 -0.02556 -0.00879 -0.03439 2.62606 D86 3.12908 -0.00013 0.00021 0.00031 0.00052 3.12960 D87 -1.08335 -0.00012 -0.00005 0.00040 0.00035 -1.08301 D88 1.04348 -0.00013 0.00010 0.00026 0.00036 1.04384 D89 -1.09130 0.00013 0.00000 0.00009 0.00009 -1.09121 D90 0.97945 0.00013 -0.00025 0.00018 -0.00007 0.97937 D91 3.10628 0.00013 -0.00011 0.00004 -0.00006 3.10622 D92 1.02197 -0.00001 -0.00030 0.00012 -0.00019 1.02179 D93 3.09272 -0.00001 -0.00056 0.00020 -0.00035 3.09237 D94 -1.06363 -0.00001 -0.00041 0.00007 -0.00034 -1.06397 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.056587 0.001800 NO RMS Displacement 0.014300 0.001200 NO Predicted change in Energy=-1.628154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.488497 -0.293585 0.928606 2 12 0 3.831819 -0.454208 -0.245109 3 17 0 1.303998 -1.124193 -0.375014 4 17 0 -0.781316 -0.425000 3.216169 5 6 0 3.815222 1.537622 0.517407 6 1 0 4.805953 1.788702 0.924851 7 1 0 3.615751 2.310462 -0.241994 8 1 0 3.108689 1.725227 1.340465 9 8 0 -2.169085 -1.184093 0.173039 10 6 0 -3.078909 -1.966242 1.007280 11 1 0 -3.305908 -2.896713 0.479036 12 1 0 -2.511862 -2.201857 1.909209 13 6 0 -4.333634 -1.182962 1.353386 14 1 0 -4.889512 -0.874837 0.462117 15 1 0 -4.996044 -1.810707 1.958228 16 1 0 -4.081239 -0.297722 1.943453 17 6 0 -2.432510 -1.244142 -1.257327 18 1 0 -3.513590 -1.151034 -1.406182 19 1 0 -1.960438 -0.348757 -1.670544 20 6 0 -1.875326 -2.502066 -1.904705 21 1 0 -2.341385 -3.407603 -1.505545 22 1 0 -2.080409 -2.471876 -2.980108 23 1 0 -0.794525 -2.565674 -1.758377 24 8 0 -0.738267 1.596847 0.222574 25 6 0 -1.905446 2.381328 0.602022 26 1 0 -2.728645 1.663568 0.658278 27 1 0 -2.123070 3.074231 -0.217649 28 6 0 0.312930 2.351877 -0.461472 29 1 0 1.255145 1.867038 -0.203469 30 1 0 0.326409 3.361487 -0.041459 31 6 0 0.092762 2.357833 -1.963932 32 1 0 0.886578 2.939207 -2.443946 33 1 0 0.134176 1.339380 -2.360313 34 1 0 -0.866031 2.809533 -2.238589 35 6 0 -1.711573 3.102687 1.926042 36 1 0 -2.624856 3.654436 2.173119 37 1 0 -1.506192 2.388620 2.727975 38 1 0 -0.890056 3.823540 1.877932 39 6 0 4.994646 -2.039635 -1.022563 40 1 0 4.735170 -2.284665 -2.062745 41 1 0 6.071670 -1.818993 -1.019435 42 1 0 4.871827 -2.973856 -0.456104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.479792 0.000000 3 Cl 2.366933 2.618326 0.000000 4 Cl 2.309969 5.767349 4.211175 0.000000 5 C 4.695147 2.132860 3.766686 5.680085 0.000000 6 H 5.689212 2.710791 4.736907 6.431810 1.100272 7 H 4.999622 2.773102 4.142312 6.227025 1.101708 8 H 4.145477 2.790502 3.784042 4.824301 1.100823 9 O 2.046525 6.059573 3.516568 3.429690 6.583180 10 C 3.084510 7.184211 4.672222 3.540276 7.748941 11 H 3.862148 7.578743 5.012231 4.469321 8.388998 12 H 2.949083 6.923702 4.576005 2.803597 7.480161 13 C 3.969447 8.352298 5.896924 4.082087 8.631587 14 H 4.463676 8.760063 6.254801 4.966330 9.033018 15 H 4.866185 9.199236 6.753210 4.611566 9.535496 16 H 3.733326 8.211624 5.921073 3.539138 8.231415 17 C 3.075882 6.394560 3.841139 4.838347 7.065554 18 H 3.916330 7.469182 4.926781 5.418356 8.039935 19 H 2.987513 5.966005 3.596698 5.027535 6.457848 20 C 3.850758 6.286452 3.787689 5.633331 7.387019 21 H 4.365248 6.958425 4.447569 5.798648 8.151772 22 H 4.749440 6.819504 4.478501 6.653660 7.941483 23 H 3.532127 5.305782 2.897474 5.415605 6.577689 24 O 2.033372 5.031027 3.454274 3.612663 4.563409 25 C 3.044596 6.455549 4.852196 3.996613 5.783170 26 H 2.986936 6.952752 5.010140 3.833669 6.546595 27 H 3.915088 6.921801 5.421837 5.082915 6.177766 28 C 3.094038 4.505941 3.615626 4.736398 3.726563 29 H 2.998362 3.468309 2.996544 4.592879 2.679958 30 H 3.868418 5.185451 4.603071 5.116315 3.976259 31 C 3.966694 4.984223 4.014506 5.944882 4.548242 32 H 4.869896 5.002459 4.578857 6.792397 4.394429 33 H 3.724417 4.622078 3.373290 5.920162 4.676609 34 H 4.450056 6.057702 4.863757 6.342221 5.579194 35 C 3.745058 6.935026 5.679351 3.869675 5.914317 36 H 4.658295 8.026047 6.690603 4.596563 6.978316 37 H 3.386393 6.739085 5.464939 2.946224 5.824798 38 H 4.244195 6.715842 5.862567 4.455647 5.405191 39 C 6.076233 2.114280 3.857232 7.344088 4.069313 40 H 6.340290 2.733206 3.996008 7.858556 4.702485 41 H 7.011243 2.734804 4.860939 8.176000 4.326696 42 H 6.150963 2.734001 4.019607 7.206961 4.734720 6 7 8 9 10 6 H 0.000000 7 H 1.746522 0.000000 8 H 1.748562 1.761758 0.000000 9 O 7.619310 6.771152 6.138561 0.000000 10 C 8.733696 8.041726 7.212789 1.461333 0.000000 11 H 9.378387 8.691600 7.953078 2.078236 1.093776 12 H 8.393088 7.907992 6.880120 2.041476 1.091115 13 C 9.620108 8.828475 7.990364 2.465460 1.519096 14 H 10.065317 9.109413 8.455948 2.753167 2.183267 15 H 10.492986 9.797348 8.864038 3.401653 2.145670 16 H 9.185471 8.415608 7.493396 2.752517 2.159871 17 C 8.145881 7.088552 6.802247 1.455659 2.463271 18 H 9.126365 8.010293 7.724735 2.074301 2.584243 19 H 7.555716 6.340827 6.250091 2.034728 3.322346 20 C 8.429505 7.488455 7.296681 2.477976 3.196150 21 H 9.164760 8.353460 8.009309 2.791294 2.989273 22 H 8.990172 7.925545 7.950457 3.407137 4.141489 23 H 7.584566 6.747344 6.576453 2.743820 3.636838 24 O 5.591813 4.436501 4.008146 3.127831 4.334740 25 C 6.745243 5.585786 5.110511 3.600801 4.521352 26 H 7.540350 6.440522 5.877385 2.942403 3.663333 27 H 7.139275 5.789473 5.623063 4.276456 5.274509 28 C 4.735643 3.310365 3.384662 4.366473 5.684009 29 H 3.726590 2.402201 2.416499 4.601794 5.911343 30 H 4.844968 3.458994 3.511146 5.189972 6.409427 31 C 5.557261 3.921577 4.518302 4.714641 6.130679 32 H 5.294710 3.562625 4.553383 5.760841 7.190235 33 H 5.728847 4.189467 4.763650 4.253328 5.708917 34 H 6.574256 4.931717 5.457449 4.843857 6.183893 35 C 6.723621 5.805892 5.047298 4.653904 5.329894 36 H 7.762478 6.825263 6.106448 5.255418 5.758244 37 H 6.591990 5.921244 4.864402 4.442005 4.939539 38 H 6.123189 5.204401 4.547719 5.442331 6.250655 39 C 4.299324 4.629684 4.828553 7.313033 8.325139 40 H 5.052035 5.067882 5.505135 7.340213 8.401564 41 H 4.289260 4.867068 5.187473 8.350756 9.373492 42 H 4.959166 5.435769 5.330825 7.292017 8.146839 11 12 13 14 15 11 H 0.000000 12 H 1.777281 0.000000 13 C 2.181204 2.160079 0.000000 14 H 2.568282 3.083550 1.094670 0.000000 15 H 2.494790 2.515266 1.094845 1.767923 0.000000 16 H 3.082273 2.467761 1.093404 1.783459 1.768109 17 C 2.551229 3.309148 3.230145 3.021545 4.151204 18 H 2.577707 3.619324 2.879011 2.336662 3.735250 19 H 3.594867 4.068499 3.933460 3.661213 4.951787 20 C 2.807941 3.878304 4.289343 4.163537 5.013891 21 H 2.264923 3.625387 4.134195 4.096285 4.647044 22 H 3.694322 4.915738 5.051484 4.721282 5.772801 23 H 3.379741 4.066055 4.911238 4.955648 5.660026 24 O 5.181760 4.518908 4.683240 4.837297 5.722988 25 C 5.462064 4.804380 4.377763 4.418918 5.381845 26 H 4.600165 4.068579 3.340943 3.339360 4.347592 27 H 6.126716 5.701911 5.047617 4.869334 6.070505 28 C 6.444240 5.859699 6.113865 6.191131 7.167095 29 H 6.630410 5.933772 6.554445 6.761486 7.568098 30 H 7.254634 6.543064 6.656847 6.738388 7.686277 31 C 6.717835 6.525033 6.567709 6.415522 7.658721 32 H 7.757495 7.545190 7.659153 7.507020 8.749061 33 H 6.151468 6.145787 6.333648 6.173031 7.408914 34 H 6.774934 6.710218 6.392697 6.087429 7.484444 35 C 6.374051 5.364600 5.056671 5.297458 5.910180 36 H 6.800831 5.863325 5.195412 5.345138 5.961250 37 H 6.019256 4.770139 4.758163 5.218344 5.514156 38 H 7.277022 6.239923 6.099052 6.330476 6.972110 39 C 8.478713 8.060351 9.664152 10.062684 10.428394 40 H 8.455423 8.264548 9.753302 10.049729 10.539895 41 H 9.557502 9.077475 10.691359 11.101078 11.461276 42 H 8.231390 7.791633 9.551025 10.026602 10.225302 16 17 18 19 20 16 H 0.000000 17 C 3.722769 0.000000 18 H 3.502916 1.095244 0.000000 19 H 4.190630 1.093305 1.767998 0.000000 20 C 4.953130 1.520501 2.181220 2.167675 0.000000 21 H 4.959237 2.179559 2.544806 3.086889 1.093862 22 H 5.742100 2.144593 2.505169 2.497396 1.095200 23 H 5.445148 2.163444 3.085217 2.506350 1.092515 24 O 4.210259 3.623781 4.231561 2.977074 4.755976 25 C 3.702813 4.108408 4.369965 3.552597 5.489274 26 H 2.706999 3.494569 3.577725 3.172224 4.964830 27 H 4.458122 4.452531 4.604239 3.722123 5.831177 28 C 5.666812 4.593711 5.273055 3.731418 5.516534 29 H 6.145930 4.938508 5.770278 4.171574 5.637652 30 H 6.062760 5.504707 6.080371 4.652902 6.534569 31 C 6.304119 4.455392 5.062510 3.409888 5.243615 32 H 7.376055 5.470358 6.096597 4.417506 6.125876 33 H 6.242774 3.805134 4.518708 2.777228 4.359173 34 H 6.122261 4.455224 4.836172 3.390457 5.416940 35 C 4.144683 5.435854 5.696062 4.990974 6.790780 36 H 4.218217 5.983396 6.057540 5.589343 7.422463 37 H 3.802995 5.471532 5.800866 5.200629 6.746613 38 H 5.212748 6.155519 6.512658 5.580812 7.435885 39 C 9.705833 7.473323 8.563110 7.186942 6.941796 40 H 9.885678 7.287456 8.352139 6.980883 6.615958 41 H 10.685248 8.526905 9.616285 8.191477 8.025275 42 H 9.647639 7.548987 8.633686 7.419289 6.917016 21 22 23 24 25 21 H 0.000000 22 H 1.765794 0.000000 23 H 1.779198 1.776210 0.000000 24 O 5.531808 5.349114 4.610196 0.000000 25 C 6.176051 6.034555 5.592715 1.456606 0.000000 26 H 5.527103 5.546166 5.240947 2.038601 1.093618 27 H 6.612148 6.196152 5.995615 2.072230 1.095141 28 C 6.427058 5.944761 5.204875 1.463900 2.460301 29 H 6.515540 6.136923 5.125214 2.056260 3.301916 30 H 7.421675 6.961075 6.271805 2.077788 2.521103 31 C 6.274985 5.392715 5.007040 2.459780 3.252308 32 H 7.182084 6.194376 5.796535 3.398879 4.169478 33 H 5.421520 4.451315 4.058849 2.738384 3.744481 34 H 6.431702 5.469720 5.397088 2.746680 3.054966 35 C 7.386225 7.435193 6.822480 2.473192 1.520188 36 H 7.967767 8.023956 7.582648 3.405513 2.146323 37 H 7.226094 7.519066 6.721522 2.737453 2.163131 38 H 8.114413 8.040507 7.352137 2.778743 2.176910 39 C 7.478098 7.353585 5.859406 6.902221 8.354368 40 H 7.186730 6.879587 5.545190 7.088535 8.542263 41 H 8.575516 8.409928 6.946092 7.719183 9.160033 42 H 7.302047 7.413243 5.828385 7.268087 8.702245 26 27 28 29 30 26 H 0.000000 27 H 1.767466 0.000000 28 C 3.313425 2.552516 0.000000 29 H 4.081003 3.587457 1.090598 0.000000 30 H 3.564536 2.472551 1.093575 1.766968 0.000000 31 C 3.913863 2.910780 1.518518 2.165929 2.181242 32 H 4.931621 3.746013 2.145747 2.511001 2.502809 33 H 4.172856 3.563127 2.159328 2.487362 3.082686 34 H 3.629657 2.394664 2.181179 3.086972 2.560068 35 C 2.170881 2.183014 3.219091 3.855264 2.844540 36 H 2.503812 2.510817 4.155517 4.888494 3.701371 37 H 2.510725 3.086633 3.671938 4.060837 3.460443 38 H 3.087628 2.544258 3.014263 3.572396 2.318910 39 C 8.728582 8.801215 6.443497 5.469632 7.206047 40 H 8.871361 8.897055 6.604377 5.727488 7.443239 41 H 9.611893 9.578113 7.132360 6.119766 7.797553 42 H 8.973000 9.250124 7.010492 6.048014 7.808286 31 32 33 34 35 31 C 0.000000 32 H 1.094785 0.000000 33 H 1.093654 1.769901 0.000000 34 H 1.094875 1.769357 1.782296 0.000000 35 C 4.352278 5.086640 4.988875 4.259699 0.000000 36 H 5.116817 5.844571 5.789969 4.823951 1.095245 37 H 4.956975 5.725143 5.448154 5.025310 1.093239 38 H 4.227783 4.755744 5.018248 4.239639 1.093999 39 C 6.652245 6.609494 6.068895 7.703290 8.950481 40 H 6.566164 6.499678 5.864418 7.573323 9.300240 41 H 7.354271 7.180172 6.857631 8.428599 9.668383 42 H 7.317098 7.402570 6.683963 8.339535 9.270391 36 37 38 39 40 36 H 0.000000 37 H 1.778079 0.000000 38 H 1.767842 1.777975 0.000000 39 C 10.034522 8.714176 8.798829 0.000000 40 H 10.362695 9.151240 9.191423 1.099703 0.000000 41 H 10.760130 9.443044 9.417990 1.099397 1.758288 42 H 10.346368 8.920406 9.211493 1.099423 1.753555 41 42 41 H 0.000000 42 H 1.758031 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 0.478570 -0.074373 -0.583436 2 12 0 -3.991961 -0.326230 -0.443968 3 17 0 -1.546933 -1.144228 0.012483 4 17 0 1.262490 0.441773 -2.694128 5 6 0 -3.827645 1.796641 -0.568518 6 1 0 -4.708373 2.208792 -1.083346 7 1 0 -3.804720 2.306086 0.408058 8 1 0 -2.960864 2.173628 -1.132770 9 8 0 1.962655 -1.236257 0.213922 10 6 0 3.038829 -1.794528 -0.601969 11 1 0 3.153832 -2.848706 -0.333958 12 1 0 2.683355 -1.728954 -1.631469 13 6 0 4.331833 -1.015561 -0.431663 14 1 0 4.678083 -1.008121 0.606777 15 1 0 5.115319 -1.478482 -1.040383 16 1 0 4.205870 0.014559 -0.775925 17 6 0 1.909575 -1.719710 1.585928 18 1 0 2.931637 -1.733394 1.979327 19 1 0 1.351147 -0.956313 2.134289 20 6 0 1.236155 -3.077802 1.704316 21 1 0 1.785749 -3.854615 1.164832 22 1 0 1.202446 -3.369637 2.759380 23 1 0 0.213556 -3.036654 1.321972 24 8 0 0.552347 1.516203 0.681169 25 6 0 1.767133 2.310759 0.802319 26 1 0 2.589178 1.595063 0.712753 27 1 0 1.795386 2.725431 1.815523 28 6 0 -0.628951 2.099580 1.319298 29 1 0 -1.488311 1.762422 0.738584 30 1 0 -0.559751 3.186465 1.220305 31 6 0 -0.740496 1.660895 2.768784 32 1 0 -1.624718 2.122666 3.219863 33 1 0 -0.858065 0.575396 2.831603 34 1 0 0.131718 1.960659 3.358814 35 6 0 1.859177 3.392067 -0.262234 36 1 0 2.799432 3.940090 -0.139137 37 1 0 1.839207 2.951379 -1.262517 38 1 0 1.040516 4.112970 -0.179007 39 6 0 -5.281911 -2.001323 -0.427474 40 1 0 -5.252455 -2.549187 0.525586 41 1 0 -6.334434 -1.729795 -0.592223 42 1 0 -5.030750 -2.738424 -1.203574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3634683 0.2107034 0.1864359 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 967.6961519757 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= 8702 LenP2D= 23347. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.44D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000477 0.000806 0.000440 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977413374 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8702 LenP2D= 23347. 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 0.000014054 -0.000049206 0.000038504 2 12 0.000052058 0.000001952 -0.000013829 3 17 -0.000211132 -0.000010653 -0.000049107 4 17 -0.000011312 0.000032634 -0.000000080 5 6 0.000125929 0.000044347 -0.000034176 6 1 -0.000003660 0.000041486 -0.000000785 7 1 -0.000044694 0.000014763 0.000031396 8 1 -0.000014211 -0.000081165 -0.000036126 9 8 0.000037569 -0.000005177 -0.000053086 10 6 -0.000015708 -0.000020128 0.000056667 11 1 0.000004471 0.000003161 0.000001738 12 1 0.000003558 0.000001897 -0.000002381 13 6 -0.000018496 0.000001351 0.000009773 14 1 0.000003241 0.000001179 -0.000001733 15 1 0.000000325 0.000003410 -0.000001357 16 1 -0.000006626 0.000018171 -0.000008446 17 6 0.000010258 -0.000032470 0.000014060 18 1 -0.000006518 0.000001519 -0.000000768 19 1 -0.000004973 0.000011942 -0.000004194 20 6 -0.000008777 -0.000005124 0.000010700 21 1 0.000001923 -0.000006031 0.000005667 22 1 0.000007320 0.000000226 0.000000293 23 1 0.000004667 -0.000014373 -0.000001622 24 8 0.000037423 0.000063812 -0.000036982 25 6 -0.000003338 -0.000005949 0.000061271 26 1 0.000000737 -0.000022057 0.000013318 27 1 -0.000014472 -0.000019000 -0.000015330 28 6 0.000080229 -0.000020787 -0.000183606 29 1 -0.000051614 0.000041228 0.000201649 30 1 -0.000009534 0.000000673 -0.000009565 31 6 0.000008720 -0.000003719 0.000006042 32 1 -0.000003126 -0.000005822 -0.000003190 33 1 -0.000007077 -0.000001729 -0.000011891 34 1 -0.000007219 -0.000005708 -0.000001333 35 6 -0.000021185 -0.000001548 0.000018210 36 1 -0.000004201 0.000010478 -0.000019268 37 1 0.000001418 0.000003087 -0.000008256 38 1 0.000007648 0.000001270 -0.000011852 39 6 0.000087588 0.000038781 0.000063734 40 1 -0.000018365 0.000030917 -0.000020331 41 1 0.000007769 -0.000066096 -0.000028216 42 1 -0.000010668 0.000008462 0.000024487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211132 RMS 0.000041733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511569 RMS 0.000081598 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -7.78D-07 DEPred=-1.63D-06 R= 4.78D-01 Trust test= 4.78D-01 RLast= 8.99D-02 DXMaxT set to 2.89D-01 ITU= 0 1 1 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 -1 1 0 -1 0 Eigenvalues --- 0.00016 0.00027 0.00155 0.00240 0.00436 Eigenvalues --- 0.00441 0.00487 0.00504 0.00556 0.00597 Eigenvalues --- 0.00671 0.00988 0.01014 0.01114 0.01146 Eigenvalues --- 0.01229 0.01945 0.02524 0.03255 0.03990 Eigenvalues --- 0.04389 0.04553 0.04858 0.05073 0.05187 Eigenvalues --- 0.05359 0.05383 0.05477 0.05501 0.05505 Eigenvalues --- 0.05535 0.05633 0.05654 0.05831 0.05847 Eigenvalues --- 0.05869 0.05884 0.07001 0.07859 0.08015 Eigenvalues --- 0.08429 0.08966 0.09228 0.09500 0.09731 Eigenvalues --- 0.09945 0.10317 0.11018 0.11159 0.11484 Eigenvalues --- 0.12658 0.12895 0.12916 0.13092 0.13185 Eigenvalues --- 0.13526 0.13730 0.14309 0.14528 0.15110 Eigenvalues --- 0.15711 0.15826 0.15870 0.15977 0.15996 Eigenvalues --- 0.16010 0.16012 0.16029 0.16035 0.16062 Eigenvalues --- 0.16112 0.16171 0.16281 0.16406 0.16742 Eigenvalues --- 0.18058 0.19725 0.21932 0.22320 0.22579 Eigenvalues --- 0.23446 0.23921 0.24822 0.26368 0.27491 Eigenvalues --- 0.30321 0.30506 0.30605 0.30780 0.31118 Eigenvalues --- 0.31894 0.33645 0.33673 0.33736 0.33786 Eigenvalues --- 0.34178 0.34198 0.34228 0.34250 0.34257 Eigenvalues --- 0.34268 0.34271 0.34291 0.34303 0.34331 Eigenvalues --- 0.34364 0.34388 0.34404 0.34424 0.34449 Eigenvalues --- 0.34458 0.34538 0.34588 0.34677 0.35233 Eigenvalues --- 0.36576 0.36889 0.37851 0.38988 1.60316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.36871387D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.05094 -5.65316 1.97893 1.00475 -0.38146 Iteration 1 RMS(Cart)= 0.00645906 RMS(Int)= 0.00004909 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00004782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47285 -0.00013 0.00031 0.00011 0.00042 4.47327 R2 4.36521 0.00000 -0.00002 0.00004 0.00002 4.36523 R3 3.86737 0.00002 0.00040 0.00029 0.00070 3.86807 R4 3.84252 0.00001 -0.00007 -0.00009 -0.00016 3.84236 R5 4.03052 -0.00001 -0.00012 0.00017 0.00005 4.03057 R6 3.99541 0.00002 -0.00002 -0.00002 -0.00003 3.99538 R7 2.07921 0.00001 -0.00011 -0.00001 -0.00012 2.07909 R8 2.08193 0.00004 0.00001 -0.00007 -0.00021 2.08172 R9 2.08025 0.00009 0.00008 -0.00007 -0.00011 2.08014 R10 4.53950 0.00006 -0.00178 -0.00045 -0.00218 4.53732 R11 4.56652 0.00005 0.00039 -0.00406 -0.00360 4.56292 R12 2.76152 0.00004 0.00003 0.00004 0.00007 2.76159 R13 2.75080 0.00000 0.00023 -0.00001 0.00021 2.75101 R14 2.06694 0.00000 -0.00001 0.00002 0.00001 2.06694 R15 2.06191 0.00000 0.00000 -0.00001 -0.00001 2.06190 R16 2.87068 0.00003 0.00006 0.00018 0.00024 2.87091 R17 2.06863 0.00000 0.00000 -0.00004 -0.00004 2.06859 R18 2.06896 0.00000 -0.00001 0.00001 -0.00001 2.06895 R19 2.06623 0.00001 0.00001 0.00004 0.00005 2.06628 R20 2.06971 0.00001 -0.00003 -0.00003 -0.00006 2.06965 R21 2.06605 0.00001 -0.00001 -0.00001 -0.00002 2.06603 R22 2.87333 0.00001 -0.00005 -0.00002 -0.00006 2.87327 R23 2.06710 0.00000 -0.00002 0.00002 0.00000 2.06710 R24 2.06963 0.00000 0.00001 -0.00001 0.00000 2.06963 R25 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R26 2.75259 0.00001 0.00019 -0.00004 0.00015 2.75274 R27 2.76637 0.00016 -0.00013 -0.00001 -0.00013 2.76624 R28 2.06664 0.00001 -0.00005 0.00003 -0.00002 2.06662 R29 2.06952 0.00000 0.00001 -0.00004 -0.00003 2.06949 R30 2.87274 0.00000 -0.00006 0.00001 -0.00005 2.87269 R31 2.06093 0.00013 -0.00002 0.00001 -0.00002 2.06092 R32 2.06656 0.00000 0.00000 0.00002 0.00002 2.06658 R33 2.86958 0.00000 0.00006 -0.00004 0.00002 2.86960 R34 2.06884 0.00000 -0.00001 -0.00001 -0.00002 2.06882 R35 2.06671 0.00000 -0.00002 0.00000 -0.00001 2.06669 R36 2.06901 0.00000 0.00000 0.00001 0.00000 2.06902 R37 2.06971 0.00000 0.00000 0.00002 0.00001 2.06973 R38 2.06592 0.00000 0.00002 -0.00003 -0.00002 2.06590 R39 2.06736 0.00001 -0.00002 0.00001 -0.00001 2.06735 R40 2.07814 0.00002 0.00000 0.00004 0.00004 2.07817 R41 2.07756 -0.00001 0.00001 -0.00003 -0.00002 2.07754 R42 2.07761 0.00001 -0.00004 0.00000 -0.00004 2.07757 A1 2.24140 0.00013 -0.00010 0.00012 0.00002 2.24142 A2 1.83989 -0.00020 0.00055 0.00027 0.00083 1.84072 A3 1.80086 0.00007 0.00043 -0.00039 0.00003 1.80089 A4 1.80983 0.00000 -0.00011 0.00041 0.00029 1.81012 A5 1.96186 -0.00005 0.00005 0.00039 0.00044 1.96230 A6 1.74719 0.00000 -0.00110 -0.00114 -0.00225 1.74494 A7 2.56079 -0.00004 0.00189 -0.00006 0.00183 2.56263 A8 1.91611 -0.00010 0.00175 0.00013 0.00187 1.91798 A9 1.99335 0.00003 -0.00033 0.00031 0.00006 1.99341 A10 2.01689 0.00010 -0.00157 -0.00034 -0.00183 2.01506 A11 1.83196 0.00002 0.00029 0.00002 0.00031 1.83227 A12 1.83606 0.00001 0.00011 0.00009 0.00022 1.83628 A13 1.85419 -0.00008 -0.00010 -0.00020 -0.00048 1.85371 A14 1.60818 0.00010 0.00239 -0.00120 0.00119 1.60937 A15 1.59540 0.00009 0.00129 0.00056 0.00185 1.59725 A16 2.13341 -0.00001 0.00002 0.00020 0.00024 2.13365 A17 2.12862 0.00001 -0.00012 -0.00039 -0.00050 2.12812 A18 2.01109 0.00000 -0.00016 0.00002 -0.00013 2.01097 A19 1.88475 0.00001 0.00013 0.00006 0.00019 1.88494 A20 1.83787 0.00000 0.00000 -0.00029 -0.00029 1.83758 A21 1.94802 -0.00003 -0.00018 0.00030 0.00011 1.94813 A22 1.90009 0.00000 0.00000 0.00002 0.00002 1.90011 A23 1.95763 0.00000 -0.00017 -0.00018 -0.00035 1.95727 A24 1.93078 0.00002 0.00023 0.00010 0.00032 1.93111 A25 1.95958 -0.00001 -0.00010 0.00005 -0.00005 1.95953 A26 1.90706 0.00000 0.00001 0.00003 0.00004 1.90710 A27 1.92810 0.00002 0.00019 0.00029 0.00048 1.92858 A28 1.87963 0.00000 -0.00002 -0.00008 -0.00010 1.87954 A29 1.90574 -0.00001 -0.00015 -0.00026 -0.00041 1.90533 A30 1.88151 0.00000 0.00006 -0.00004 0.00003 1.88153 A31 1.88459 0.00000 -0.00007 -0.00015 -0.00022 1.88437 A32 1.83326 -0.00001 -0.00014 -0.00008 -0.00022 1.83304 A33 1.96728 0.00001 0.00019 -0.00001 0.00019 1.96747 A34 1.88096 0.00000 -0.00003 0.00005 0.00001 1.88097 A35 1.95430 -0.00001 0.00005 -0.00004 0.00001 1.95431 A36 1.93735 0.00001 -0.00002 0.00022 0.00020 1.93755 A37 1.95344 0.00000 0.00005 0.00009 0.00014 1.95358 A38 1.90355 -0.00001 -0.00001 -0.00018 -0.00020 1.90335 A39 1.93228 0.00002 0.00003 0.00010 0.00012 1.93240 A40 1.87690 0.00000 -0.00004 0.00000 -0.00004 1.87686 A41 1.90120 -0.00001 0.00008 0.00011 0.00019 1.90139 A42 1.89480 -0.00001 -0.00011 -0.00012 -0.00023 1.89458 A43 2.10445 -0.00033 -0.00015 -0.00007 -0.00022 2.10423 A44 2.15742 0.00051 0.00005 -0.00035 -0.00030 2.15712 A45 2.00352 -0.00018 0.00004 0.00026 0.00030 2.00382 A46 1.83702 -0.00002 -0.00045 0.00011 -0.00033 1.83669 A47 1.88075 -0.00002 0.00021 -0.00032 -0.00011 1.88064 A48 1.96087 0.00003 -0.00006 0.00010 0.00004 1.96091 A49 1.87987 0.00000 0.00011 0.00010 0.00021 1.88008 A50 1.94189 -0.00001 -0.00008 0.00026 0.00018 1.94206 A51 1.95734 0.00000 0.00023 -0.00024 -0.00001 1.95733 A52 1.85516 0.00030 -0.00011 -0.00018 -0.00030 1.85486 A53 1.88131 -0.00010 0.00017 -0.00001 0.00017 1.88148 A54 1.93933 -0.00011 0.00008 0.00004 0.00012 1.93945 A55 1.88485 -0.00016 -0.00021 0.00013 -0.00008 1.88477 A56 1.94022 -0.00001 0.00014 0.00002 0.00016 1.94037 A57 1.95862 0.00008 -0.00008 0.00000 -0.00008 1.95855 A58 0.74855 -0.00001 -0.00007 0.00031 0.00030 0.74885 A59 2.43894 -0.00013 0.00214 -0.00263 -0.00097 2.43797 A60 2.56792 0.00001 -0.00171 0.00171 -0.00018 2.56774 A61 1.90792 0.00000 0.00006 -0.00004 0.00001 1.90793 A62 1.92779 0.00002 -0.00001 0.00004 0.00003 1.92782 A63 1.95713 -0.00001 -0.00010 -0.00001 -0.00010 1.95702 A64 1.88405 0.00000 0.00006 0.00000 0.00006 1.88411 A65 1.88167 0.00000 0.00002 0.00001 0.00003 1.88170 A66 1.90332 -0.00001 -0.00002 0.00000 -0.00002 1.90330 A67 1.90623 -0.00001 -0.00002 0.00004 0.00002 1.90625 A68 1.93147 0.00000 0.00009 0.00001 0.00010 1.93157 A69 1.94995 -0.00001 -0.00006 -0.00006 -0.00011 1.94984 A70 1.89676 0.00001 0.00007 0.00003 0.00010 1.89686 A71 1.87984 0.00001 -0.00004 0.00000 -0.00005 1.87980 A72 1.89818 0.00000 -0.00004 -0.00002 -0.00006 1.89812 A73 1.96614 -0.00007 -0.00063 -0.00027 -0.00091 1.96523 A74 1.96845 0.00013 0.00045 0.00034 0.00079 1.96924 A75 1.96740 -0.00004 0.00013 -0.00007 0.00006 1.96746 A76 1.85309 -0.00002 -0.00001 -0.00007 -0.00007 1.85302 A77 1.84591 0.00003 0.00014 -0.00001 0.00013 1.84604 A78 1.85304 -0.00002 -0.00008 0.00008 0.00000 1.85304 D1 2.16466 0.00003 0.00132 0.00340 0.00472 2.16938 D2 -0.81769 0.00002 0.00302 0.00471 0.00773 -0.80997 D3 -0.22552 0.00000 0.00115 0.00281 0.00396 -0.22156 D4 3.07531 0.00000 0.00285 0.00412 0.00697 3.08228 D5 -2.25409 0.00005 0.00154 0.00266 0.00421 -2.24988 D6 1.04674 0.00005 0.00324 0.00397 0.00722 1.05396 D7 2.95234 -0.00023 0.00007 -0.00108 -0.00102 2.95132 D8 -0.40145 -0.00025 -0.00032 -0.00197 -0.00229 -0.40374 D9 -0.85419 -0.00003 0.00038 -0.00094 -0.00056 -0.85475 D10 2.07522 -0.00004 0.00000 -0.00183 -0.00183 2.07338 D11 1.05676 -0.00004 -0.00030 -0.00092 -0.00121 1.05554 D12 -2.29703 -0.00006 -0.00068 -0.00181 -0.00248 -2.29951 D13 -0.42236 0.00003 0.00048 -0.00051 -0.00003 -0.42239 D14 1.62937 0.00001 0.00185 -0.00019 0.00171 1.63109 D15 -2.49481 0.00001 0.00007 -0.00050 -0.00047 -2.49528 D16 -2.02558 -0.00001 0.00391 0.00023 0.00414 -2.02144 D17 0.07190 0.00000 0.00378 0.00018 0.00396 0.07586 D18 2.17024 0.00003 0.00409 0.00049 0.00458 2.17482 D19 1.37833 0.00020 0.00047 -0.00028 0.00018 1.37851 D20 -2.80545 0.00011 0.00265 0.00008 0.00274 -2.80270 D21 -0.86588 0.00011 0.00285 0.00011 0.00293 -0.86294 D22 -1.37183 -0.00016 -0.00176 0.00088 -0.00086 -1.37269 D23 2.79519 -0.00011 -0.00312 0.00085 -0.00228 2.79291 D24 0.85849 -0.00011 -0.00345 0.00087 -0.00253 0.85596 D25 0.51150 -0.00001 -0.00135 0.00027 -0.00109 0.51040 D26 2.77473 0.00006 -0.00498 0.00431 -0.00078 2.77394 D27 -0.51173 0.00003 0.00142 -0.00031 0.00112 -0.51061 D28 -2.49403 0.00030 -0.00273 0.00519 0.00251 -2.49152 D29 -2.33066 0.00000 0.00282 0.00431 0.00712 -2.32354 D30 -0.30279 0.00000 0.00289 0.00421 0.00709 -0.29570 D31 1.79303 0.00001 0.00306 0.00431 0.00736 1.80039 D32 0.66166 0.00001 0.00122 0.00304 0.00427 0.66593 D33 2.68954 0.00001 0.00128 0.00295 0.00423 2.69377 D34 -1.49783 0.00002 0.00146 0.00304 0.00450 -1.49332 D35 -2.52927 0.00001 -0.00198 0.00004 -0.00194 -2.53122 D36 -0.52564 0.00000 -0.00212 -0.00001 -0.00213 -0.52778 D37 1.58592 0.00001 -0.00212 0.00020 -0.00193 1.58399 D38 0.76113 0.00000 -0.00042 0.00125 0.00083 0.76197 D39 2.76476 -0.00001 -0.00055 0.00119 0.00065 2.76541 D40 -1.40686 0.00000 -0.00056 0.00140 0.00085 -1.40601 D41 1.03539 0.00000 0.00038 0.00093 0.00131 1.03670 D42 3.11957 -0.00001 0.00031 0.00088 0.00118 3.12076 D43 -1.09649 0.00001 0.00051 0.00102 0.00153 -1.09496 D44 -1.08234 0.00001 0.00046 0.00077 0.00123 -1.08111 D45 1.00185 0.00000 0.00039 0.00072 0.00111 1.00295 D46 3.06897 0.00001 0.00059 0.00086 0.00145 3.07042 D47 3.07568 0.00000 0.00042 0.00081 0.00122 3.07690 D48 -1.12332 -0.00001 0.00034 0.00075 0.00110 -1.12223 D49 0.94380 0.00000 0.00054 0.00090 0.00144 0.94524 D50 1.09559 0.00000 0.00045 0.00000 0.00044 1.09603 D51 -3.11295 0.00000 0.00042 -0.00007 0.00035 -3.11261 D52 -1.02916 0.00000 0.00029 -0.00027 0.00002 -1.02914 D53 -1.03352 0.00000 0.00036 0.00022 0.00058 -1.03294 D54 1.04112 0.00000 0.00034 0.00015 0.00049 1.04161 D55 3.12491 0.00000 0.00021 -0.00005 0.00016 3.12507 D56 -3.13652 0.00001 0.00038 0.00003 0.00042 -3.13611 D57 -1.06188 0.00001 0.00036 -0.00003 0.00032 -1.06156 D58 1.02191 0.00000 0.00023 -0.00024 0.00000 1.02190 D59 -0.63358 0.00005 -0.00008 0.00077 0.00069 -0.63289 D60 -2.63605 0.00006 -0.00009 0.00074 0.00065 -2.63541 D61 1.48233 0.00004 -0.00050 0.00121 0.00071 1.48304 D62 2.70244 -0.00002 0.00027 0.00165 0.00191 2.70435 D63 0.69996 -0.00001 0.00025 0.00162 0.00188 0.70184 D64 -1.46484 -0.00003 -0.00015 0.00209 0.00194 -1.46290 D65 -0.32753 -0.00016 -0.00054 0.00092 0.00038 -0.32715 D66 -2.34482 -0.00008 -0.00033 0.00087 0.00054 -2.34428 D67 1.78559 -0.00005 -0.00040 0.00085 0.00045 1.78604 D68 2.61298 -0.00020 -0.00092 0.00005 -0.00088 2.61210 D69 0.59569 -0.00012 -0.00070 -0.00001 -0.00071 0.59498 D70 -1.55708 -0.00008 -0.00078 -0.00003 -0.00081 -1.55789 D71 -3.11752 0.00000 -0.00021 -0.00064 -0.00085 -3.11837 D72 -1.03013 0.00000 -0.00008 -0.00057 -0.00065 -1.03078 D73 1.08778 0.00000 -0.00011 -0.00062 -0.00073 1.08706 D74 -1.06285 -0.00001 -0.00087 -0.00026 -0.00113 -1.06397 D75 1.02454 0.00000 -0.00073 -0.00019 -0.00093 1.02362 D76 -3.14072 0.00000 -0.00076 -0.00025 -0.00101 3.14145 D77 1.04403 -0.00001 -0.00061 -0.00012 -0.00073 1.04330 D78 3.13142 0.00000 -0.00048 -0.00005 -0.00053 3.13089 D79 -1.03385 0.00000 -0.00051 -0.00010 -0.00061 -1.03446 D80 -2.85080 0.00016 0.00667 -0.00508 0.00145 -2.84935 D81 -1.54458 -0.00002 0.00698 -0.00646 0.00066 -1.54391 D82 -0.83591 0.00012 0.00671 -0.00512 0.00145 -0.83446 D83 0.47031 -0.00006 0.00703 -0.00650 0.00066 0.47098 D84 1.31983 0.00011 0.00656 -0.00502 0.00140 1.32123 D85 2.62606 -0.00007 0.00688 -0.00640 0.00061 2.62667 D86 3.12960 -0.00015 -0.00017 0.00015 -0.00002 3.12958 D87 -1.08301 -0.00015 -0.00006 0.00015 0.00008 -1.08292 D88 1.04384 -0.00015 -0.00016 0.00017 0.00000 1.04384 D89 -1.09121 0.00015 -0.00017 -0.00004 -0.00021 -1.09142 D90 0.97937 0.00016 -0.00006 -0.00005 -0.00011 0.97926 D91 3.10622 0.00015 -0.00016 -0.00003 -0.00019 3.10603 D92 1.02179 0.00000 -0.00040 0.00013 -0.00026 1.02152 D93 3.09237 0.00000 -0.00029 0.00013 -0.00016 3.09221 D94 -1.06397 0.00000 -0.00039 0.00015 -0.00024 -1.06421 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.025841 0.001800 NO RMS Displacement 0.006457 0.001200 NO Predicted change in Energy=-4.415549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.486078 -0.296259 0.927210 2 12 0 3.836830 -0.451558 -0.247653 3 17 0 1.303491 -1.125994 -0.381378 4 17 0 -0.774087 -0.430331 3.215239 5 6 0 3.815698 1.539231 0.517536 6 1 0 4.804747 1.793435 0.926955 7 1 0 3.613998 2.312562 -0.240617 8 1 0 3.106997 1.722606 1.339604 9 8 0 -2.170157 -1.182526 0.173434 10 6 0 -3.082645 -1.960238 1.008975 11 1 0 -3.307198 -2.894088 0.485663 12 1 0 -2.518587 -2.189912 1.914299 13 6 0 -4.339465 -1.175886 1.345473 14 1 0 -4.892815 -0.874877 0.450234 15 1 0 -5.003154 -1.800038 1.952620 16 1 0 -4.090438 -0.285852 1.929779 17 6 0 -2.431737 -1.247044 -1.257191 18 1 0 -3.512358 -1.151639 -1.407675 19 1 0 -1.956844 -0.354229 -1.672703 20 6 0 -1.877061 -2.508638 -1.899481 21 1 0 -2.346287 -3.411615 -1.498241 22 1 0 -2.080420 -2.481249 -2.975289 23 1 0 -0.796628 -2.574739 -1.751544 24 8 0 -0.737738 1.594524 0.223028 25 6 0 -1.904877 2.377987 0.605006 26 1 0 -2.727152 1.659284 0.662523 27 1 0 -2.124523 3.070955 -0.214050 28 6 0 0.312802 2.350746 -0.460558 29 1 0 1.255169 1.865838 -0.203276 30 1 0 0.326235 3.359903 -0.039427 31 6 0 0.092142 2.358445 -1.962948 32 1 0 0.885540 2.940737 -2.442515 33 1 0 0.133752 1.340504 -2.360600 34 1 0 -0.866947 2.810109 -2.236634 35 6 0 -1.709070 3.099105 1.928844 36 1 0 -2.622026 3.650736 2.177421 37 1 0 -1.502207 2.385014 2.730362 38 1 0 -0.887752 3.820092 1.879472 39 6 0 5.000256 -2.035949 -1.026276 40 1 0 4.743481 -2.276398 -2.068217 41 1 0 6.077702 -1.817518 -1.019061 42 1 0 4.873830 -2.972030 -0.463735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.482405 0.000000 3 Cl 2.367155 2.624987 0.000000 4 Cl 2.309978 5.766509 4.211404 0.000000 5 C 4.694905 2.132885 3.771294 5.676522 0.000000 6 H 5.688554 2.712297 4.742741 6.426878 1.100209 7 H 4.998039 2.773096 4.145109 6.222676 1.101598 8 H 4.141989 2.789091 3.785358 4.818294 1.100763 9 O 2.046892 6.065931 3.518130 3.430362 6.584590 10 C 3.085072 7.192660 4.676241 3.540855 7.750802 11 H 3.860362 7.585568 5.013618 4.465124 8.389933 12 H 2.948111 6.934496 4.583702 2.798544 7.482020 13 C 3.974579 8.361489 5.901479 4.094362 8.635046 14 H 4.470082 8.767722 6.256904 4.980642 9.037182 15 H 4.869989 9.208959 6.758376 4.621181 9.538466 16 H 3.741211 8.222545 5.928047 3.559700 8.236039 17 C 3.075905 6.398976 3.838440 4.839158 7.067066 18 H 3.916853 7.473040 4.924058 5.421231 8.040375 19 H 2.987651 5.967151 3.590672 5.029580 6.457908 20 C 3.849629 6.293541 3.785796 5.629944 7.391530 21 H 4.364475 6.968274 4.448857 5.794545 8.157469 22 H 4.748222 6.824477 4.473918 6.650970 7.945332 23 H 3.530388 5.313993 2.895983 5.409984 6.583846 24 O 2.033289 5.033354 3.454437 3.613127 4.563285 25 C 3.044403 6.457596 4.852263 3.997330 5.782399 26 H 2.986071 6.954850 5.009350 3.833707 6.545558 27 H 3.914729 6.924374 5.421592 5.083572 6.177995 28 C 3.093662 4.507439 3.616000 4.735736 3.726326 29 H 2.997432 3.469476 2.997518 4.590916 2.680028 30 H 3.868043 5.186026 4.603828 5.115607 3.975098 31 C 3.966712 4.986084 4.013732 5.944850 4.548493 32 H 4.869756 5.003518 4.578348 6.791807 4.394536 33 H 3.724631 4.624804 3.371827 5.920304 4.677594 34 H 4.450223 6.059706 4.862682 6.342869 5.579225 35 C 3.745327 6.935514 5.680151 3.871166 5.911689 36 H 4.658762 8.026619 6.691359 4.598592 6.975526 37 H 3.387196 6.739438 5.466447 2.948123 5.821689 38 H 4.244112 6.715156 5.863169 4.456825 5.401818 39 C 6.078034 2.114263 3.861345 7.342444 4.070435 40 H 6.343645 2.732492 4.000299 7.859162 4.701694 41 H 7.013231 2.735402 4.865998 8.173163 4.329614 42 H 6.150049 2.734015 4.020193 7.203752 4.736455 6 7 8 9 10 6 H 0.000000 7 H 1.746596 0.000000 8 H 1.748613 1.761305 0.000000 9 O 7.620591 6.770785 6.135804 0.000000 10 C 8.735429 8.041351 7.210015 1.461369 0.000000 11 H 9.379299 8.691354 7.948897 2.078411 1.093780 12 H 8.394826 7.907246 6.876428 2.041284 1.091111 13 C 9.623338 8.828507 7.990688 2.465688 1.519222 14 H 10.069253 9.110594 8.457831 2.753931 2.183327 15 H 10.495711 9.796892 8.863372 3.401867 2.145806 16 H 9.189853 8.415504 7.495684 2.752499 2.160346 17 C 8.147496 7.089085 6.799980 1.455773 2.463298 18 H 9.126784 8.009224 7.721703 2.074214 2.584315 19 H 7.555778 6.340105 6.247377 2.034650 3.322362 20 C 8.434638 7.493166 7.296296 2.478196 3.195824 21 H 9.171227 8.358997 8.009488 2.791838 2.989122 22 H 8.994773 7.930035 7.949842 3.407226 4.141288 23 H 7.591488 6.754424 6.577284 2.744154 3.636475 24 O 5.590546 4.434879 4.005638 3.125106 4.330431 25 C 6.742729 5.583668 5.107645 3.596370 4.513371 26 H 7.537733 6.438372 5.873649 2.936892 3.653401 27 H 7.137838 5.788479 5.621449 4.271338 5.265614 28 C 4.734275 3.308736 3.382702 4.364750 5.680948 29 H 3.725878 2.401048 2.414593 4.600792 5.909741 30 H 4.841981 3.456413 3.509289 5.187576 6.404960 31 C 5.556925 3.920715 4.516691 4.713873 6.128835 32 H 5.294319 3.561944 4.552268 5.760362 7.188799 33 H 5.729865 4.189432 4.762110 4.253822 5.709128 34 H 6.573434 4.930569 5.455673 4.842305 6.180574 35 C 6.718509 5.801747 5.043457 4.650423 5.322576 36 H 7.756944 6.820969 6.102568 5.251721 5.749823 37 H 6.586342 5.916715 4.859810 4.439750 4.933778 38 H 6.117121 5.199344 4.544109 5.438870 6.243999 39 C 4.303198 4.631254 4.827892 7.320003 8.335542 40 H 5.053548 5.066992 5.503031 7.349826 8.415302 41 H 4.294924 4.871691 5.188532 8.357776 9.383243 42 H 4.964719 5.437266 5.330415 7.295619 8.154636 11 12 13 14 15 11 H 0.000000 12 H 1.777293 0.000000 13 C 2.181070 2.160419 0.000000 14 H 2.567615 3.083790 1.094648 0.000000 15 H 2.495029 2.515262 1.094841 1.767841 0.000000 16 H 3.082504 2.469089 1.093430 1.783203 1.768144 17 C 2.552788 3.309817 3.227747 3.018397 4.149804 18 H 2.581269 3.619544 2.874807 2.331113 3.732891 19 H 3.596232 4.068398 3.932097 3.660309 4.951094 20 C 2.807629 3.880471 4.285953 4.157537 5.011313 21 H 2.264301 3.628728 4.130127 4.088570 4.643766 22 H 3.695079 4.917818 5.047399 4.714255 5.769810 23 H 3.377876 4.068370 4.909175 4.951375 5.658255 24 O 5.178681 4.511516 4.680544 4.838826 5.719119 25 C 5.456694 4.791303 4.370986 4.419599 5.373200 26 H 4.593574 4.052993 3.332290 3.340230 4.337216 27 H 6.121279 5.688750 5.037235 4.865625 6.058676 28 C 6.442672 5.854424 6.110848 6.191336 7.163227 29 H 6.629232 5.930806 6.553673 6.762862 7.566580 30 H 7.251893 6.535327 6.652826 6.738815 7.680862 31 C 6.718653 6.522001 6.563252 6.413082 7.654194 32 H 7.758766 7.542776 7.654810 7.504419 8.744649 33 H 6.154114 6.146014 6.330629 6.170501 7.406394 34 H 6.775218 6.705099 6.385767 6.083255 7.477400 35 C 6.368292 5.350629 5.053202 5.302363 5.903657 36 H 6.794573 5.847487 5.190184 5.349844 5.952415 37 H 6.013782 4.756988 4.758987 5.227054 5.511458 38 H 7.271631 6.227438 6.095840 6.334508 6.966186 39 C 8.487411 8.074879 9.674466 10.069807 10.440195 40 H 8.468606 8.282846 9.765466 10.058085 10.554191 41 H 9.565539 9.090624 10.701405 11.108539 11.472426 42 H 8.236301 7.804779 9.559507 10.030989 10.235582 16 17 18 19 20 16 H 0.000000 17 C 3.719134 0.000000 18 H 3.496049 1.095213 0.000000 19 H 4.187454 1.093294 1.767973 0.000000 20 C 4.950055 1.520468 2.181173 2.167780 0.000000 21 H 4.956186 2.179628 2.544684 3.087023 1.093863 22 H 5.737562 2.144422 2.505139 2.497241 1.095202 23 H 5.444293 2.163502 3.085231 2.506588 1.092515 24 O 4.205878 3.624250 4.230735 2.979539 4.758050 25 C 3.691576 4.109283 4.369570 3.557480 5.491114 26 H 2.692218 3.495613 3.578205 3.178189 4.965691 27 H 4.441731 4.452824 4.602296 3.726616 5.833847 28 C 5.661614 4.594694 5.272152 3.733294 5.520835 29 H 6.144526 4.939033 5.769321 4.171923 5.641278 30 H 6.056096 5.505753 6.079549 4.655622 6.538661 31 C 6.295998 4.457309 5.061762 3.411918 5.250741 32 H 7.368051 5.472369 6.095896 4.419113 6.133721 33 H 6.236678 3.807183 4.518070 2.777753 4.367137 34 H 6.110225 4.457394 4.835372 3.393955 5.424303 35 C 4.138701 5.437102 5.696756 4.995803 6.791986 36 H 4.208834 5.985066 6.058747 5.595147 7.423880 37 H 3.804391 5.473248 5.802756 5.205490 6.747132 38 H 5.207542 6.156168 6.512450 5.584430 7.437206 39 C 9.718117 7.477312 8.566917 7.186604 6.948626 40 H 9.898705 7.293907 8.358247 6.981799 6.626763 41 H 10.697323 8.531863 9.621001 8.192825 8.033121 42 H 9.659325 7.548275 8.633250 7.414350 6.917415 21 22 23 24 25 21 H 0.000000 22 H 1.765769 0.000000 23 H 1.779317 1.776067 0.000000 24 O 5.532777 5.352004 4.613584 0.000000 25 C 6.175596 6.038335 5.595627 1.456687 0.000000 26 H 5.525213 5.549409 5.242289 2.038411 1.093608 27 H 6.612265 6.201076 6.000088 2.072211 1.095127 28 C 6.430580 5.949753 5.211323 1.463829 2.460542 29 H 6.519121 6.140633 5.130861 2.055972 3.301743 30 H 7.424552 6.966371 6.277910 2.077856 2.521372 31 C 6.281360 5.400694 5.017061 2.459830 3.253130 32 H 7.189488 6.203120 5.807547 3.398888 4.170192 33 H 5.429263 4.459394 4.070096 2.738458 3.745290 34 H 6.437664 5.478740 5.407111 2.746685 3.055968 35 C 7.385150 7.438331 6.824245 2.473269 1.520164 36 H 7.966387 8.027764 7.584549 3.405614 2.146318 37 H 7.224574 7.521256 6.721940 2.737885 2.163176 38 H 8.113806 8.043510 7.354349 2.778393 2.176804 39 C 7.489119 7.357507 5.866871 6.904032 8.356121 40 H 7.202667 6.886972 5.557167 7.090670 8.544594 41 H 8.586871 8.415600 6.954590 7.722372 9.163046 42 H 7.307088 7.410153 5.828412 7.267375 8.701480 26 27 28 29 30 26 H 0.000000 27 H 1.767586 0.000000 28 C 3.313722 2.553432 0.000000 29 H 4.080583 3.588139 1.090590 0.000000 30 H 3.564831 2.473904 1.093585 1.766917 0.000000 31 C 3.915398 2.912029 1.518528 2.166043 2.181204 32 H 4.933045 3.747465 2.145757 2.511220 2.502670 33 H 4.174406 3.563978 2.159354 2.487489 3.082672 34 H 3.631786 2.395909 2.181116 3.087000 2.560015 35 C 2.170978 2.182977 3.218268 3.854036 2.843338 36 H 2.504366 2.510536 4.154771 4.887353 3.700168 37 H 2.510605 3.086642 3.671158 4.059421 3.459096 38 H 3.087629 2.544336 3.012647 3.570582 2.316832 39 C 8.730385 8.803558 6.444793 5.470552 7.206633 40 H 8.874508 8.899528 6.604995 5.727517 7.442845 41 H 9.614641 9.582364 7.135855 6.122862 7.800304 42 H 8.971759 9.249700 7.009632 6.047107 7.807306 31 32 33 34 35 31 C 0.000000 32 H 1.094774 0.000000 33 H 1.093646 1.769927 0.000000 34 H 1.094877 1.769368 1.782275 0.000000 35 C 4.351895 5.085849 4.988787 4.259565 0.000000 36 H 5.116579 5.843880 5.790088 4.823985 1.095251 37 H 4.956795 5.724406 5.448418 5.025466 1.093230 38 H 4.226204 4.753673 5.016975 4.238257 1.093994 39 C 6.654144 6.610901 6.071549 7.705408 8.950786 40 H 6.567177 6.499408 5.866607 7.574815 9.300965 41 H 7.359111 7.185107 6.863190 8.433598 9.669392 42 H 7.316156 7.401543 6.683142 8.338634 9.269179 36 37 38 39 40 36 H 0.000000 37 H 1.778143 0.000000 38 H 1.767812 1.777925 0.000000 39 C 10.035000 8.714313 8.798023 0.000000 40 H 10.363737 9.152253 9.190333 1.099723 0.000000 41 H 10.761253 9.443223 9.418157 1.099388 1.758250 42 H 10.345269 8.919306 9.209743 1.099402 1.753641 41 42 41 H 0.000000 42 H 1.758007 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 0.477059 -0.075230 -0.584035 2 12 0 -3.996141 -0.324572 -0.441661 3 17 0 -1.545994 -1.147728 0.016321 4 17 0 1.255594 0.442324 -2.696384 5 6 0 -3.827874 1.798091 -0.564916 6 1 0 -4.706898 2.214049 -1.079459 7 1 0 -3.802494 2.306788 0.411866 8 1 0 -2.959486 2.171896 -1.128698 9 8 0 1.965678 -1.233209 0.211494 10 6 0 3.044747 -1.785262 -0.604867 11 1 0 3.159047 -2.841453 -0.344576 12 1 0 2.692566 -1.711823 -1.634963 13 6 0 4.337369 -1.007793 -0.424024 14 1 0 4.680630 -1.009552 0.615410 15 1 0 5.122632 -1.465389 -1.034471 16 1 0 4.212807 0.025513 -0.759216 17 6 0 1.911383 -1.722989 1.581327 18 1 0 2.932735 -1.735018 1.976530 19 1 0 1.349503 -0.963652 2.131772 20 6 0 1.242241 -3.083760 1.692559 21 1 0 1.795588 -3.856623 1.151241 22 1 0 1.207211 -3.379893 2.746383 23 1 0 0.220251 -3.044474 1.308392 24 8 0 0.552643 1.514248 0.681711 25 6 0 1.767593 2.308973 0.801062 26 1 0 2.589343 1.593327 0.708556 27 1 0 1.798022 2.722267 1.814751 28 6 0 -0.628038 2.097329 1.321089 29 1 0 -1.487693 1.760357 0.740719 30 1 0 -0.559101 3.184281 1.222543 31 6 0 -0.738503 1.658073 2.770495 32 1 0 -1.622333 2.119720 3.222444 33 1 0 -0.855999 0.572556 2.833012 34 1 0 0.134224 1.957607 3.359888 35 6 0 1.856903 3.391747 -0.262198 36 1 0 2.796931 3.940380 -0.140031 37 1 0 1.835342 2.952488 -1.263067 38 1 0 1.037833 4.111877 -0.176414 39 6 0 -5.286119 -1.999630 -0.426068 40 1 0 -5.259202 -2.544891 0.528582 41 1 0 -6.338323 -1.729276 -0.594679 42 1 0 -5.032119 -2.738553 -1.199476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636647 0.2105344 0.1863041 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 967.6793039681 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= 8698 LenP2D= 23344. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.44D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000519 -0.000363 -0.000229 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977416584 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8698 LenP2D= 23344. 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 0.000002262 -0.000079170 -0.000020312 2 12 -0.000119915 -0.000058924 -0.000026942 3 17 0.000028403 0.000103308 0.000010997 4 17 -0.000002991 0.000034173 0.000010272 5 6 0.000027243 -0.000004308 -0.000032205 6 1 0.000011882 0.000002791 -0.000008059 7 1 -0.000021036 0.000041937 -0.000033643 8 1 -0.000012615 -0.000062458 0.000035631 9 8 0.000025991 -0.000076282 -0.000034560 10 6 -0.000035971 0.000015697 0.000048200 11 1 0.000008548 0.000001671 -0.000001554 12 1 0.000003174 0.000014360 0.000002068 13 6 0.000010938 -0.000014261 -0.000011273 14 1 -0.000009222 0.000008025 0.000004004 15 1 0.000009925 0.000001489 0.000000209 16 1 -0.000003234 0.000009829 -0.000000636 17 6 0.000011320 0.000004957 0.000073902 18 1 -0.000005775 -0.000000720 -0.000027612 19 1 0.000001641 0.000000899 -0.000019480 20 6 -0.000001255 -0.000008598 -0.000010780 21 1 0.000004167 -0.000000074 0.000008952 22 1 0.000003944 -0.000006029 -0.000001249 23 1 0.000001732 -0.000005970 0.000000599 24 8 0.000001174 0.000095813 0.000007411 25 6 0.000068484 -0.000044949 0.000019937 26 1 -0.000001438 -0.000000397 0.000008716 27 1 -0.000028256 -0.000011175 -0.000022503 28 6 0.000085620 -0.000011425 -0.000171691 29 1 -0.000038917 0.000057704 0.000168637 30 1 -0.000013646 -0.000007021 -0.000010517 31 6 -0.000012184 -0.000015194 0.000020655 32 1 0.000001610 -0.000002394 -0.000005872 33 1 -0.000000655 -0.000004597 -0.000009996 34 1 -0.000005619 -0.000002971 -0.000002412 35 6 -0.000024255 0.000003196 0.000014308 36 1 -0.000002103 0.000001673 -0.000013914 37 1 -0.000001069 -0.000007393 -0.000004378 38 1 0.000004488 0.000012617 -0.000000209 39 6 0.000066065 0.000033334 0.000045118 40 1 -0.000011546 0.000010714 -0.000010432 41 1 -0.000006166 -0.000034670 -0.000016725 42 1 -0.000020741 0.000004794 0.000017340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171691 RMS 0.000036678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395714 RMS 0.000061645 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -3.21D-06 DEPred=-4.42D-07 R= 7.27D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 4.8665D-01 7.6099D-02 Trust test= 7.27D+00 RLast= 2.54D-02 DXMaxT set to 2.89D-01 ITU= 1 0 1 1 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00004 0.00029 0.00183 0.00298 0.00428 Eigenvalues --- 0.00462 0.00493 0.00506 0.00525 0.00610 Eigenvalues --- 0.00769 0.00960 0.01027 0.01037 0.01133 Eigenvalues --- 0.01227 0.01844 0.02900 0.03114 0.03926 Eigenvalues --- 0.04385 0.04546 0.04863 0.05050 0.05209 Eigenvalues --- 0.05359 0.05397 0.05474 0.05492 0.05508 Eigenvalues --- 0.05547 0.05634 0.05642 0.05830 0.05844 Eigenvalues --- 0.05867 0.05876 0.06991 0.07881 0.08007 Eigenvalues --- 0.08306 0.09091 0.09255 0.09503 0.09737 Eigenvalues --- 0.10032 0.10653 0.11052 0.11152 0.11498 Eigenvalues --- 0.12809 0.12868 0.12922 0.13067 0.13271 Eigenvalues --- 0.13653 0.13750 0.14170 0.14443 0.15112 Eigenvalues --- 0.15589 0.15735 0.15864 0.15966 0.15996 Eigenvalues --- 0.16008 0.16013 0.16027 0.16037 0.16056 Eigenvalues --- 0.16106 0.16189 0.16224 0.16355 0.16722 Eigenvalues --- 0.17769 0.19960 0.22006 0.22376 0.22708 Eigenvalues --- 0.23437 0.23948 0.24356 0.25758 0.28445 Eigenvalues --- 0.30322 0.30463 0.30653 0.30788 0.31148 Eigenvalues --- 0.32212 0.33641 0.33672 0.33740 0.33765 Eigenvalues --- 0.34186 0.34199 0.34229 0.34251 0.34256 Eigenvalues --- 0.34271 0.34271 0.34297 0.34306 0.34328 Eigenvalues --- 0.34363 0.34387 0.34404 0.34419 0.34449 Eigenvalues --- 0.34458 0.34516 0.34579 0.34671 0.36238 Eigenvalues --- 0.36564 0.36893 0.38184 0.39496 1.86098 Eigenvalue 1 is 3.84D-05 Eigenvector: D81 D85 D83 D80 D84 1 -0.39712 -0.39463 -0.39454 -0.29052 -0.28804 D82 D28 R11 A59 D26 1 -0.28794 0.23775 -0.20479 -0.12018 0.11795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-8.81887052D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69553 3.09520 -4.54146 1.64122 0.10951 Iteration 1 RMS(Cart)= 0.01973949 RMS(Int)= 0.00014621 Iteration 2 RMS(Cart)= 0.00051029 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47327 -0.00002 0.00053 -0.00012 0.00042 4.47369 R2 4.36523 0.00001 -0.00028 0.00002 -0.00026 4.36496 R3 3.86807 0.00001 0.00051 0.00040 0.00091 3.86898 R4 3.84236 -0.00001 -0.00018 0.00002 -0.00016 3.84220 R5 4.03057 0.00004 -0.00012 0.00026 0.00013 4.03070 R6 3.99538 0.00000 -0.00004 0.00000 -0.00004 3.99534 R7 2.07909 0.00001 -0.00010 -0.00001 -0.00010 2.07899 R8 2.08172 0.00000 0.00014 -0.00011 -0.00002 2.08170 R9 2.08014 -0.00004 0.00003 -0.00008 -0.00007 2.08007 R10 4.53732 -0.00003 0.00847 0.00214 0.01063 4.54795 R11 4.56292 -0.00002 -0.01579 -0.00703 -0.02280 4.54012 R12 2.76159 0.00001 -0.00011 0.00004 -0.00006 2.76152 R13 2.75101 0.00000 0.00038 0.00006 0.00044 2.75145 R14 2.06694 0.00000 0.00001 0.00001 0.00002 2.06696 R15 2.06190 0.00000 0.00003 -0.00001 0.00002 2.06192 R16 2.87091 -0.00001 0.00008 0.00023 0.00031 2.87122 R17 2.06859 0.00001 -0.00002 -0.00004 -0.00006 2.06852 R18 2.06895 -0.00001 -0.00001 -0.00001 -0.00001 2.06894 R19 2.06628 0.00001 0.00003 0.00006 0.00009 2.06637 R20 2.06965 0.00001 -0.00009 -0.00004 -0.00013 2.06952 R21 2.06603 0.00001 -0.00004 -0.00001 -0.00005 2.06598 R22 2.87327 0.00002 -0.00007 -0.00005 -0.00012 2.87315 R23 2.06710 0.00000 -0.00003 0.00002 -0.00002 2.06709 R24 2.06963 0.00000 0.00000 0.00000 0.00000 2.06963 R25 2.06455 0.00000 -0.00002 -0.00001 -0.00003 2.06452 R26 2.75274 -0.00004 0.00012 -0.00005 0.00007 2.75281 R27 2.76624 -0.00006 -0.00013 0.00006 -0.00007 2.76617 R28 2.06662 0.00000 -0.00008 0.00004 -0.00004 2.06658 R29 2.06949 0.00001 -0.00005 -0.00002 -0.00007 2.06942 R30 2.87269 0.00001 -0.00002 0.00000 -0.00001 2.87268 R31 2.06092 -0.00007 -0.00005 -0.00002 -0.00007 2.06084 R32 2.06658 -0.00001 0.00002 0.00001 0.00003 2.06661 R33 2.86960 -0.00001 0.00012 -0.00007 0.00005 2.86965 R34 2.06882 0.00000 -0.00002 -0.00002 -0.00005 2.06878 R35 2.06669 0.00000 0.00000 0.00000 0.00000 2.06669 R36 2.06902 0.00000 -0.00004 0.00001 -0.00002 2.06899 R37 2.06973 0.00000 -0.00001 0.00001 0.00000 2.06973 R38 2.06590 0.00001 0.00003 -0.00003 0.00000 2.06590 R39 2.06735 0.00001 -0.00004 0.00001 -0.00002 2.06733 R40 2.07817 0.00001 -0.00001 0.00002 0.00001 2.07818 R41 2.07754 -0.00001 0.00006 -0.00003 0.00003 2.07757 R42 2.07757 0.00001 -0.00010 0.00003 -0.00007 2.07750 A1 2.24142 0.00005 -0.00143 0.00052 -0.00091 2.24051 A2 1.84072 0.00006 0.00143 -0.00004 0.00139 1.84211 A3 1.80089 -0.00017 0.00066 -0.00069 -0.00003 1.80086 A4 1.81012 0.00001 0.00065 0.00069 0.00133 1.81145 A5 1.96230 -0.00007 0.00078 0.00009 0.00087 1.96317 A6 1.74494 0.00020 -0.00248 -0.00091 -0.00339 1.74155 A7 2.56263 0.00000 0.00126 -0.00044 0.00081 2.56344 A8 1.91798 0.00007 0.00145 -0.00011 0.00134 1.91933 A9 1.99341 0.00002 -0.00187 0.00081 -0.00105 1.99236 A10 2.01506 -0.00012 0.00030 -0.00067 -0.00034 2.01472 A11 1.83227 -0.00002 0.00024 0.00009 0.00034 1.83262 A12 1.83628 0.00001 0.00001 0.00011 0.00012 1.83640 A13 1.85371 0.00004 -0.00003 -0.00021 -0.00030 1.85341 A14 1.60937 -0.00005 -0.00490 -0.00284 -0.00776 1.60161 A15 1.59725 -0.00004 0.00693 0.00163 0.00857 1.60582 A16 2.13365 -0.00001 0.00041 0.00031 0.00072 2.13437 A17 2.12812 -0.00002 -0.00085 -0.00049 -0.00134 2.12678 A18 2.01097 0.00003 -0.00010 0.00003 -0.00007 2.01090 A19 1.88494 -0.00001 0.00030 0.00008 0.00038 1.88532 A20 1.83758 -0.00001 -0.00024 -0.00034 -0.00058 1.83700 A21 1.94813 0.00000 0.00015 0.00029 0.00044 1.94857 A22 1.90011 0.00000 -0.00004 0.00002 -0.00001 1.90010 A23 1.95727 0.00000 -0.00036 -0.00031 -0.00067 1.95660 A24 1.93111 0.00000 0.00020 0.00025 0.00044 1.93155 A25 1.95953 0.00002 0.00015 0.00003 0.00017 1.95971 A26 1.90710 -0.00001 -0.00017 0.00001 -0.00015 1.90695 A27 1.92858 0.00001 0.00054 0.00047 0.00101 1.92958 A28 1.87954 0.00000 -0.00010 -0.00011 -0.00022 1.87932 A29 1.90533 -0.00001 -0.00037 -0.00039 -0.00076 1.90457 A30 1.88153 0.00000 -0.00008 -0.00002 -0.00010 1.88143 A31 1.88437 0.00002 -0.00005 -0.00017 -0.00022 1.88415 A32 1.83304 0.00001 -0.00022 -0.00006 -0.00029 1.83275 A33 1.96747 0.00000 0.00025 0.00008 0.00034 1.96781 A34 1.88097 0.00000 -0.00001 0.00001 0.00001 1.88098 A35 1.95431 -0.00001 0.00006 -0.00006 -0.00001 1.95430 A36 1.93755 -0.00001 -0.00006 0.00020 0.00014 1.93768 A37 1.95358 0.00000 0.00010 0.00015 0.00024 1.95383 A38 1.90335 0.00000 -0.00006 -0.00022 -0.00028 1.90307 A39 1.93240 0.00001 0.00001 0.00007 0.00008 1.93248 A40 1.87686 0.00000 -0.00011 -0.00002 -0.00013 1.87674 A41 1.90139 0.00000 0.00019 0.00021 0.00040 1.90179 A42 1.89458 -0.00001 -0.00015 -0.00020 -0.00035 1.89423 A43 2.10423 0.00008 0.00121 0.00012 0.00133 2.10557 A44 2.15712 -0.00040 -0.00094 -0.00075 -0.00169 2.15543 A45 2.00382 0.00031 -0.00032 0.00040 0.00009 2.00391 A46 1.83669 -0.00001 -0.00027 -0.00008 -0.00035 1.83634 A47 1.88064 -0.00001 0.00022 -0.00022 -0.00001 1.88063 A48 1.96091 0.00004 -0.00034 0.00021 -0.00013 1.96078 A49 1.88008 0.00000 0.00014 0.00007 0.00021 1.88030 A50 1.94206 -0.00002 0.00020 0.00018 0.00038 1.94244 A51 1.95733 0.00001 0.00005 -0.00016 -0.00011 1.95722 A52 1.85486 -0.00027 -0.00007 -0.00040 -0.00048 1.85438 A53 1.88148 0.00007 0.00030 0.00011 0.00040 1.88188 A54 1.93945 0.00008 0.00029 0.00000 0.00029 1.93973 A55 1.88477 0.00011 -0.00004 0.00021 0.00017 1.88494 A56 1.94037 0.00007 -0.00061 0.00008 -0.00053 1.93984 A57 1.95855 -0.00007 0.00014 0.00000 0.00014 1.95868 A58 0.74885 0.00001 0.00061 0.00034 0.00097 0.74981 A59 2.43797 0.00007 -0.00747 -0.00573 -0.01333 2.42464 A60 2.56774 0.00008 0.00134 0.00371 0.00501 2.57275 A61 1.90793 0.00000 -0.00009 -0.00003 -0.00012 1.90781 A62 1.92782 0.00001 -0.00017 0.00004 -0.00014 1.92768 A63 1.95702 -0.00001 0.00029 -0.00005 0.00024 1.95726 A64 1.88411 0.00000 0.00003 0.00003 0.00007 1.88418 A65 1.88170 0.00000 0.00001 0.00005 0.00006 1.88176 A66 1.90330 0.00000 -0.00008 -0.00004 -0.00011 1.90319 A67 1.90625 -0.00001 0.00012 0.00001 0.00013 1.90638 A68 1.93157 -0.00001 0.00020 0.00005 0.00025 1.93182 A69 1.94984 0.00001 -0.00015 -0.00008 -0.00022 1.94961 A70 1.89686 0.00001 -0.00002 0.00009 0.00008 1.89694 A71 1.87980 0.00000 -0.00005 -0.00004 -0.00009 1.87971 A72 1.89812 0.00000 -0.00011 -0.00004 -0.00015 1.89797 A73 1.96523 -0.00003 -0.00061 -0.00026 -0.00087 1.96436 A74 1.96924 0.00007 -0.00047 0.00059 0.00012 1.96936 A75 1.96746 -0.00004 0.00098 -0.00032 0.00066 1.96812 A76 1.85302 -0.00001 -0.00003 -0.00001 -0.00004 1.85298 A77 1.84604 0.00001 0.00014 0.00002 0.00016 1.84620 A78 1.85304 0.00000 0.00000 -0.00003 -0.00003 1.85301 D1 2.16938 0.00009 0.00324 0.00655 0.00979 2.17917 D2 -0.80997 0.00008 0.00733 0.00769 0.01502 -0.79495 D3 -0.22156 -0.00001 0.00362 0.00548 0.00910 -0.21246 D4 3.08228 -0.00002 0.00771 0.00662 0.01433 3.09661 D5 -2.24988 -0.00001 0.00347 0.00549 0.00896 -2.24092 D6 1.05396 -0.00002 0.00756 0.00663 0.01419 1.06815 D7 2.95132 0.00013 -0.00051 -0.00093 -0.00145 2.94987 D8 -0.40374 0.00016 -0.00084 -0.00218 -0.00302 -0.40676 D9 -0.85475 -0.00004 -0.00119 -0.00078 -0.00197 -0.85672 D10 2.07338 -0.00001 -0.00152 -0.00203 -0.00355 2.06984 D11 1.05554 0.00005 -0.00144 -0.00043 -0.00187 1.05367 D12 -2.29951 0.00008 -0.00177 -0.00168 -0.00345 -2.30296 D13 -0.42239 -0.00001 -0.00260 0.00244 -0.00017 -0.42256 D14 1.63109 0.00004 -0.00248 0.00299 0.00053 1.63161 D15 -2.49528 0.00001 -0.00391 0.00283 -0.00109 -2.49638 D16 -2.02144 -0.00001 0.01132 -0.00814 0.00318 -2.01826 D17 0.07586 0.00000 0.01049 -0.00790 0.00258 0.07844 D18 2.17482 0.00002 0.01087 -0.00775 0.00312 2.17793 D19 1.37851 -0.00015 0.00474 -0.00008 0.00465 1.38316 D20 -2.80270 -0.00006 0.00564 0.00030 0.00594 -2.79676 D21 -0.86294 -0.00004 0.00574 0.00038 0.00610 -0.85684 D22 -1.37269 0.00007 0.00322 0.00171 0.00493 -1.36776 D23 2.79291 0.00004 0.00118 0.00218 0.00335 2.79626 D24 0.85596 0.00004 0.00092 0.00212 0.00304 0.85900 D25 0.51040 0.00000 -0.00116 0.00049 -0.00069 0.50972 D26 2.77394 0.00011 0.00453 0.00906 0.01356 2.78751 D27 -0.51061 -0.00001 0.00095 -0.00057 0.00037 -0.51024 D28 -2.49152 -0.00011 0.01550 0.01182 0.02734 -2.46419 D29 -2.32354 0.00001 0.00797 0.00552 0.01349 -2.31005 D30 -0.29570 0.00000 0.00795 0.00542 0.01337 -0.28233 D31 1.80039 0.00000 0.00812 0.00566 0.01378 1.81417 D32 0.66593 0.00001 0.00406 0.00441 0.00847 0.67440 D33 2.69377 0.00001 0.00404 0.00430 0.00834 2.70211 D34 -1.49332 0.00001 0.00421 0.00455 0.00876 -1.48457 D35 -2.53122 0.00000 -0.00320 0.00068 -0.00252 -2.53374 D36 -0.52778 0.00001 -0.00333 0.00058 -0.00275 -0.53053 D37 1.58399 0.00000 -0.00341 0.00083 -0.00258 1.58141 D38 0.76197 -0.00001 0.00057 0.00171 0.00228 0.76425 D39 2.76541 0.00000 0.00044 0.00162 0.00205 2.76746 D40 -1.40601 0.00000 0.00036 0.00186 0.00222 -1.40378 D41 1.03670 0.00000 0.00141 0.00107 0.00249 1.03919 D42 3.12076 0.00000 0.00127 0.00096 0.00223 3.12299 D43 -1.09496 0.00000 0.00140 0.00122 0.00262 -1.09234 D44 -1.08111 0.00000 0.00118 0.00098 0.00216 -1.07895 D45 1.00295 0.00001 0.00103 0.00086 0.00190 1.00485 D46 3.07042 0.00000 0.00116 0.00113 0.00228 3.07270 D47 3.07690 0.00000 0.00134 0.00099 0.00232 3.07922 D48 -1.12223 0.00000 0.00119 0.00087 0.00206 -1.12016 D49 0.94524 0.00000 0.00132 0.00114 0.00245 0.94769 D50 1.09603 0.00000 0.00015 0.00018 0.00033 1.09636 D51 -3.11261 0.00000 0.00004 0.00010 0.00014 -3.11247 D52 -1.02914 0.00000 -0.00018 -0.00024 -0.00042 -1.02956 D53 -1.03294 -0.00001 -0.00002 0.00039 0.00037 -1.03257 D54 1.04161 -0.00001 -0.00013 0.00031 0.00018 1.04179 D55 3.12507 -0.00001 -0.00034 -0.00003 -0.00037 3.12469 D56 -3.13611 0.00001 -0.00001 0.00028 0.00027 -3.13583 D57 -1.06156 0.00001 -0.00012 0.00020 0.00009 -1.06147 D58 1.02190 0.00001 -0.00033 -0.00014 -0.00047 1.02143 D59 -0.63289 -0.00002 -0.00209 0.00067 -0.00142 -0.63431 D60 -2.63541 -0.00001 -0.00221 0.00073 -0.00149 -2.63689 D61 1.48304 -0.00004 -0.00221 0.00095 -0.00126 1.48178 D62 2.70435 0.00003 -0.00169 0.00194 0.00025 2.70460 D63 0.70184 0.00004 -0.00182 0.00200 0.00018 0.70202 D64 -1.46290 0.00002 -0.00181 0.00222 0.00041 -1.46249 D65 -0.32715 0.00008 0.00398 0.00134 0.00532 -0.32183 D66 -2.34428 0.00006 0.00392 0.00125 0.00517 -2.33911 D67 1.78604 0.00004 0.00336 0.00118 0.00454 1.79058 D68 2.61210 0.00009 0.00385 0.00014 0.00399 2.61609 D69 0.59498 0.00006 0.00379 0.00005 0.00384 0.59881 D70 -1.55789 0.00005 0.00323 -0.00002 0.00321 -1.55468 D71 -3.11837 0.00001 0.00029 -0.00091 -0.00062 -3.11899 D72 -1.03078 0.00001 0.00047 -0.00075 -0.00028 -1.03106 D73 1.08706 0.00001 0.00036 -0.00082 -0.00046 1.08660 D74 -1.06397 0.00000 -0.00014 -0.00075 -0.00089 -1.06487 D75 1.02362 0.00000 0.00004 -0.00060 -0.00056 1.02306 D76 3.14145 0.00000 -0.00007 -0.00067 -0.00074 3.14072 D77 1.04330 -0.00001 0.00021 -0.00065 -0.00044 1.04287 D78 3.13089 -0.00001 0.00039 -0.00049 -0.00010 3.13079 D79 -1.03446 -0.00001 0.00029 -0.00056 -0.00028 -1.03474 D80 -2.84935 -0.00011 -0.01844 -0.01243 -0.03091 -2.88026 D81 -1.54391 0.00005 -0.02621 -0.01613 -0.04230 -1.58622 D82 -0.83446 -0.00011 -0.01816 -0.01241 -0.03060 -0.86506 D83 0.47098 0.00006 -0.02592 -0.01611 -0.04199 0.42899 D84 1.32123 -0.00008 -0.01840 -0.01222 -0.03065 1.29058 D85 2.62667 0.00008 -0.02617 -0.01592 -0.04205 2.58462 D86 3.12958 0.00011 0.00032 0.00023 0.00055 3.13013 D87 -1.08292 0.00012 0.00020 0.00028 0.00047 -1.08245 D88 1.04384 0.00012 0.00018 0.00022 0.00040 1.04424 D89 -1.09142 -0.00013 0.00002 -0.00023 -0.00020 -1.09163 D90 0.97926 -0.00013 -0.00010 -0.00018 -0.00028 0.97898 D91 3.10603 -0.00013 -0.00012 -0.00024 -0.00036 3.10567 D92 1.02152 0.00001 -0.00036 0.00009 -0.00027 1.02126 D93 3.09221 0.00001 -0.00048 0.00014 -0.00034 3.09187 D94 -1.06421 0.00001 -0.00050 0.00008 -0.00042 -1.06463 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.071692 0.001800 NO RMS Displacement 0.019866 0.001200 NO Predicted change in Energy=-1.604166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.486252 -0.298609 0.937209 2 12 0 3.840113 -0.447715 -0.261087 3 17 0 1.307074 -1.124773 -0.368891 4 17 0 -0.776920 -0.436883 3.224511 5 6 0 3.826580 1.548251 0.490871 6 1 0 4.818986 1.806326 0.889451 7 1 0 3.616994 2.315620 -0.271179 8 1 0 3.125043 1.737165 1.317763 9 8 0 -2.170409 -1.180426 0.177106 10 6 0 -3.092460 -1.949747 1.009852 11 1 0 -3.307579 -2.890999 0.495906 12 1 0 -2.539945 -2.165989 1.925553 13 6 0 -4.356381 -1.165120 1.318717 14 1 0 -4.899551 -0.879545 0.412297 15 1 0 -5.025457 -1.782843 1.926516 16 1 0 -4.119005 -0.265140 1.892635 17 6 0 -2.418743 -1.255344 -1.255607 18 1 0 -3.497416 -1.156376 -1.416881 19 1 0 -1.936054 -0.367825 -1.673410 20 6 0 -1.863794 -2.524274 -1.882890 21 1 0 -2.340862 -3.422156 -1.479488 22 1 0 -2.057007 -2.504007 -2.960725 23 1 0 -0.785042 -2.593860 -1.724761 24 8 0 -0.739115 1.592386 0.234273 25 6 0 -1.908316 2.374785 0.612241 26 1 0 -2.730275 1.655379 0.664861 27 1 0 -2.124532 3.068952 -0.206662 28 6 0 0.314338 2.350054 -0.443125 29 1 0 1.254986 1.862154 -0.185370 30 1 0 0.328496 3.357422 -0.017713 31 6 0 0.098518 2.364299 -1.946196 32 1 0 0.894520 2.947142 -2.420697 33 1 0 0.139704 1.347876 -2.347753 34 1 0 -0.858888 2.818607 -2.221346 35 6 0 -1.718490 3.094033 1.937958 36 1 0 -2.632444 3.645490 2.183234 37 1 0 -1.515047 2.379035 2.739540 38 1 0 -0.896932 3.815022 1.893075 39 6 0 4.994360 -2.038440 -1.040403 40 1 0 4.728525 -2.282978 -2.079118 41 1 0 6.072260 -1.822078 -1.043091 42 1 0 4.870837 -2.971667 -0.472569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.491724 0.000000 3 Cl 2.367374 2.624180 0.000000 4 Cl 2.309839 5.785025 4.210554 0.000000 5 C 4.712815 2.132956 3.772553 5.710145 0.000000 6 H 5.707765 2.713417 4.744291 6.465188 1.100155 7 H 5.013085 2.772345 4.145067 6.253207 1.101590 8 H 4.163010 2.788869 3.786886 4.856695 1.100724 9 O 2.047374 6.070853 3.520525 3.432396 6.596059 10 C 3.086074 7.206384 4.683739 3.543331 7.770357 11 H 3.856828 7.591586 5.016219 4.457826 8.402570 12 H 2.946453 6.959813 4.598712 2.790225 7.509096 13 C 3.984255 8.378125 5.909684 4.120063 8.660748 14 H 4.482212 8.776198 6.260398 5.010048 9.057909 15 H 4.877096 9.228571 6.767784 4.641818 9.566390 16 H 3.756442 8.247389 5.941027 3.601794 8.269562 17 C 3.075436 6.388631 3.832104 4.841169 7.065011 18 H 3.917220 7.461729 4.917561 5.427826 8.037129 19 H 2.986980 5.946860 3.576677 5.033686 6.446968 20 C 3.847618 6.283065 3.782222 5.623526 7.389219 21 H 4.363089 6.966797 4.451834 5.786655 8.162389 22 H 4.746045 6.803853 4.465079 6.645959 7.934161 23 H 3.527539 5.304747 2.893708 5.398880 6.582793 24 O 2.033206 5.037531 3.454512 3.613985 4.573112 25 C 3.045473 6.463253 4.852655 4.001185 5.795422 26 H 2.987957 6.960631 5.009798 3.839917 6.560038 27 H 3.915722 6.924370 5.421215 5.087228 6.181813 28 C 3.092198 4.504635 3.614618 4.733859 3.721703 29 H 2.993492 3.467579 2.993013 4.587102 2.677486 30 H 3.865521 5.183603 4.601197 5.111821 3.970937 31 C 3.968257 4.974590 4.015236 5.945521 4.528098 32 H 4.870007 4.986530 4.578275 6.790707 4.362464 33 H 3.727427 4.612087 3.375299 5.922474 4.657358 34 H 4.453355 6.049139 4.865514 6.345257 5.560893 35 C 3.745655 6.948226 5.681014 3.874163 5.935596 36 H 4.659896 8.038844 6.692425 4.603584 6.998677 37 H 3.387713 6.758107 5.468399 2.951173 5.854886 38 H 4.243148 6.726882 5.863081 4.457109 5.423651 39 C 6.080713 2.114244 3.857693 7.352697 4.070978 40 H 6.342700 2.731795 3.996579 7.864253 4.700709 41 H 7.018306 2.735486 4.862898 8.187946 4.330731 42 H 6.150701 2.734493 4.015243 7.210458 4.737968 6 7 8 9 10 6 H 0.000000 7 H 1.746777 0.000000 8 H 1.748622 1.761068 0.000000 9 O 7.634118 6.776232 6.152662 0.000000 10 C 8.758628 8.053022 7.235017 1.461335 0.000000 11 H 9.394722 8.697529 7.967056 2.078666 1.093789 12 H 8.426545 7.925802 6.906237 2.040823 1.091120 13 C 9.654073 8.844095 8.024647 2.466168 1.519385 14 H 10.094134 9.121828 8.488884 2.755732 2.183570 15 H 10.529516 9.814236 8.898972 3.402153 2.145835 16 H 9.229574 8.437304 7.537635 2.752783 2.161249 17 C 8.146154 7.081737 6.805212 1.456005 2.463412 18 H 9.124655 7.998888 7.727084 2.074204 2.585046 19 H 7.544916 6.324829 6.244422 2.034614 3.322597 20 C 8.432054 7.487404 7.300174 2.478614 3.194943 21 H 9.176727 8.359314 8.019933 2.792618 2.988261 22 H 8.982323 7.915602 7.946487 3.407450 4.140635 23 H 7.589524 6.752319 6.580539 2.744838 3.635543 24 O 5.600671 4.444573 4.015797 3.120955 4.322785 25 C 6.756966 5.595800 5.122405 3.591317 4.501318 26 H 7.554110 6.449799 5.892175 2.931407 3.639661 27 H 7.141998 5.791096 5.626328 4.266919 5.253963 28 C 4.728980 3.307308 3.372895 4.361530 5.675007 29 H 3.722963 2.406672 2.402529 4.595869 5.904188 30 H 4.836667 3.458874 3.497056 5.184066 6.397255 31 C 5.534894 3.897143 4.495173 4.713970 6.126300 32 H 5.259275 3.525778 4.518336 5.760138 7.186390 33 H 5.708358 4.164160 4.743396 4.254862 5.709178 34 H 6.552864 4.908122 5.437510 4.844061 6.177920 35 C 6.745083 5.826971 5.068091 4.644979 5.309321 36 H 7.783329 6.844572 6.126940 5.246664 5.735426 37 H 6.623503 5.950318 4.895292 4.434561 4.921220 38 H 6.141159 5.225680 4.563415 5.433304 6.231612 39 C 4.305498 4.631056 4.828093 7.317953 8.343146 40 H 5.054008 5.064706 5.501954 7.341762 8.415497 41 H 4.297758 4.872856 5.189212 8.357164 9.392708 42 H 4.968602 5.437654 5.331621 7.294503 8.164313 11 12 13 14 15 11 H 0.000000 12 H 1.777300 0.000000 13 C 2.180748 2.160886 0.000000 14 H 2.566576 3.084254 1.094616 0.000000 15 H 2.495148 2.514871 1.094835 1.767671 0.000000 16 H 3.082921 2.471385 1.093477 1.782736 1.768114 17 C 2.556012 3.311155 3.223310 3.012895 4.147183 18 H 2.589152 3.620489 2.867298 2.321316 3.729031 19 H 3.599086 4.068245 3.930203 3.659829 4.950370 20 C 2.806719 3.884558 4.279086 4.145942 5.005738 21 H 2.262488 3.634817 4.121466 4.073157 4.636299 22 H 3.696213 4.921707 5.039183 4.700660 5.763411 23 H 3.373847 4.072781 4.904949 4.943184 5.654263 24 O 5.173607 4.497644 4.675947 4.842661 5.712145 25 C 5.449766 4.768896 4.361543 4.424717 5.360015 26 H 4.585999 4.028452 3.320687 3.345951 4.322153 27 H 6.116717 5.667762 5.023475 4.865642 6.041998 28 C 6.439620 5.843990 6.105420 6.192471 7.156079 29 H 6.623716 5.923127 6.550886 6.764056 7.562410 30 H 7.247594 6.520146 6.647368 6.743091 7.672495 31 C 6.721869 6.517318 6.554585 6.408253 7.645378 32 H 7.761965 7.538538 7.646299 7.499377 8.735969 33 H 6.159401 6.147269 6.322416 6.162254 7.399302 34 H 6.780793 6.698427 6.374527 6.077776 7.465816 35 C 6.358092 5.323793 5.048001 5.313767 5.892376 36 H 6.784436 5.817924 5.182790 5.362083 5.937947 37 H 6.001694 4.729718 4.759512 5.243022 5.505018 38 H 7.261820 6.202664 6.090935 6.344496 6.955713 39 C 8.485829 8.098081 9.683207 10.066918 10.452975 40 H 8.460462 8.299502 9.763729 10.043735 10.556297 41 H 9.565170 9.115985 10.712903 11.107977 11.488230 42 H 8.235955 7.830696 9.571514 10.030974 10.252100 16 17 18 19 20 16 H 0.000000 17 C 3.712523 0.000000 18 H 3.483328 1.095144 0.000000 19 H 4.182404 1.093269 1.767901 0.000000 20 C 4.944113 1.520406 2.181062 2.167804 0.000000 21 H 4.949723 2.179739 2.544660 3.087136 1.093855 22 H 5.728828 2.144164 2.504864 2.497015 1.095203 23 H 5.442775 2.163495 3.085146 2.506531 1.092499 24 O 4.198123 3.626357 4.229685 2.985690 4.763841 25 C 3.673658 4.114271 4.371690 3.570277 5.498040 26 H 2.669157 3.501080 3.581637 3.192437 4.971049 27 H 4.416010 4.459416 4.604654 3.741432 5.844819 28 C 5.652394 4.596603 5.269984 3.736942 5.529581 29 H 6.141928 4.935635 5.763113 4.167710 5.643503 30 H 6.045880 5.509747 6.080267 4.663366 6.548234 31 C 6.279974 4.462660 5.060244 3.417367 5.268095 32 H 7.352485 5.476864 6.093900 4.422623 6.150930 33 H 6.222486 3.809880 4.512920 2.776173 4.384478 34 H 6.087915 4.467984 4.838335 3.407913 5.447089 35 C 4.128992 5.441167 5.699606 5.007373 6.795982 36 H 4.193727 5.990782 6.063573 5.609400 7.429009 37 H 3.806509 5.476001 5.805580 5.215038 6.747661 38 H 5.198989 6.159442 6.514072 5.594266 7.441735 39 C 9.736567 7.457456 8.545762 7.156975 6.926767 40 H 9.905821 7.267575 8.329100 6.946151 6.599652 41 H 10.719348 8.512548 9.600082 8.163654 8.011198 42 H 9.681774 7.529734 8.614794 7.386188 6.895247 21 22 23 24 25 21 H 0.000000 22 H 1.765682 0.000000 23 H 1.779553 1.775832 0.000000 24 O 5.536082 5.359598 4.622184 0.000000 25 C 6.177940 6.049033 5.604530 1.456722 0.000000 26 H 5.525508 5.558656 5.248834 2.038159 1.093585 27 H 6.618261 6.216696 6.013843 2.072209 1.095089 28 C 6.437589 5.960160 5.224320 1.463794 2.460610 29 H 6.521411 6.142904 5.136877 2.055557 3.302341 30 H 7.431348 6.979133 6.290607 2.078134 2.523044 31 C 6.296940 5.419960 5.041136 2.460065 3.251629 32 H 7.205660 6.222393 5.831635 3.398969 4.169196 33 H 5.446127 4.476414 4.096408 2.738424 3.743060 34 H 6.457068 5.505670 5.435702 2.747367 3.054095 35 C 7.384241 7.446459 6.829273 2.473189 1.520158 36 H 7.965687 8.037895 7.590442 3.405639 2.146409 37 H 7.220526 7.525347 6.722543 2.738111 2.163350 38 H 8.113931 8.052036 7.360369 2.777885 2.176631 39 C 7.477496 7.322990 5.846223 6.905102 8.357914 40 H 7.185647 6.846133 5.533682 7.089803 8.543174 41 H 8.575040 8.380175 6.934184 7.725610 9.167517 42 H 7.295576 7.375951 5.805143 7.266483 8.701625 26 27 28 29 30 26 H 0.000000 27 H 1.767673 0.000000 28 C 3.313590 2.553589 0.000000 29 H 4.080191 3.588588 1.090552 0.000000 30 H 3.566362 2.477149 1.093602 1.767008 0.000000 31 C 3.914365 2.909375 1.518553 2.165658 2.181336 32 H 4.932389 3.745860 2.145674 2.510741 2.502607 33 H 4.172192 3.559936 2.159275 2.486813 3.082695 34 H 3.631168 2.392380 2.181300 3.086821 2.560508 35 C 2.171224 2.182864 3.217989 3.855854 2.843268 36 H 2.505108 2.510373 4.154448 4.889037 3.700583 37 H 2.510927 3.086676 3.671083 4.061447 3.458083 38 H 3.087672 2.544115 3.011833 3.572727 2.315639 39 C 8.730533 8.801091 6.443464 5.470707 7.206352 40 H 8.869824 8.894585 6.605037 5.730085 7.444713 41 H 9.617402 9.581711 7.135847 6.124980 7.801887 42 H 8.971076 9.246350 7.005945 6.043400 7.803660 31 32 33 34 35 31 C 0.000000 32 H 1.094750 0.000000 33 H 1.093646 1.769950 0.000000 34 H 1.094865 1.769379 1.782194 0.000000 35 C 4.349791 5.084021 4.986910 4.256123 0.000000 36 H 5.113882 5.841519 5.787373 4.819705 1.095252 37 H 4.955797 5.723356 5.448123 5.023362 1.093227 38 H 4.223212 4.750910 5.014584 4.233527 1.093982 39 C 6.646341 6.600752 6.061682 7.697145 8.959647 40 H 6.561389 6.493876 5.857691 7.567403 9.306619 41 H 7.350302 7.173022 6.851713 8.424076 9.682488 42 H 7.308840 7.391792 6.675206 8.331581 9.274836 36 37 38 39 40 36 H 0.000000 37 H 1.778190 0.000000 38 H 1.767749 1.777815 0.000000 39 C 10.043258 8.727797 8.807703 0.000000 40 H 10.368136 9.161661 9.198353 1.099726 0.000000 41 H 10.773826 9.461758 9.432264 1.099403 1.758239 42 H 10.350810 8.929007 9.215345 1.099366 1.753723 41 42 41 H 0.000000 42 H 1.757972 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 0.480377 -0.075169 -0.590262 2 12 0 -4.001920 -0.321531 -0.435662 3 17 0 -1.548131 -1.141864 0.002847 4 17 0 1.266821 0.438117 -2.700570 5 6 0 -3.841970 1.802581 -0.545519 6 1 0 -4.725116 2.220201 -1.051470 7 1 0 -3.811594 2.303643 0.435050 8 1 0 -2.977921 2.182960 -1.111490 9 8 0 1.964797 -1.232242 0.215604 10 6 0 3.053984 -1.778224 -0.591287 11 1 0 3.159711 -2.838436 -0.344011 12 1 0 2.717722 -1.688938 -1.625452 13 6 0 4.347680 -1.010018 -0.379766 14 1 0 4.676228 -1.029842 0.664192 15 1 0 5.139352 -1.462016 -0.986081 16 1 0 4.233766 0.029354 -0.699802 17 6 0 1.893562 -1.732263 1.581201 18 1 0 2.909664 -1.744883 1.989512 19 1 0 1.322944 -0.977944 2.129504 20 6 0 1.226126 -3.095173 1.674158 21 1 0 1.788195 -3.863246 1.135029 22 1 0 1.178073 -3.398474 2.725429 23 1 0 0.208990 -3.055381 1.277415 24 8 0 0.555716 1.514293 0.675384 25 6 0 1.772178 2.305677 0.801761 26 1 0 2.592177 1.587316 0.715237 27 1 0 1.797220 2.719969 1.815149 28 6 0 -0.627495 2.101457 1.306210 29 1 0 -1.484241 1.762584 0.722725 30 1 0 -0.557179 3.187956 1.203546 31 6 0 -0.746691 1.668109 2.756728 32 1 0 -1.632643 2.132464 3.201633 33 1 0 -0.865688 0.582963 2.822755 34 1 0 0.122895 1.968909 3.350083 35 6 0 1.871167 3.387176 -0.261931 36 1 0 2.811607 3.933811 -0.134103 37 1 0 1.854977 2.947251 -1.262606 38 1 0 1.053241 4.109267 -0.182066 39 6 0 -5.284454 -2.002296 -0.423000 40 1 0 -5.250667 -2.551400 0.529229 41 1 0 -6.338627 -1.735829 -0.585487 42 1 0 -5.030927 -2.736733 -1.200774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3642003 0.2103174 0.1858523 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 967.6344097339 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= 8699 LenP2D= 23339. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.44D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000063 0.000983 0.000512 Ang= 0.13 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977416855 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= 8699 LenP2D= 23339. 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 -0.000070752 -0.000098715 -0.000050358 2 12 -0.000094231 -0.000089663 0.000012103 3 17 -0.000068023 0.000116364 0.000025165 4 17 -0.000008963 0.000040635 0.000015030 5 6 -0.000019902 -0.000018030 -0.000056600 6 1 0.000028363 -0.000007023 -0.000015227 7 1 -0.000001770 0.000060050 -0.000044305 8 1 0.000002119 -0.000063143 0.000078140 9 8 0.000057268 -0.000145711 -0.000063671 10 6 -0.000060852 0.000039561 0.000059792 11 1 0.000015504 0.000002431 -0.000003421 12 1 0.000005037 0.000016477 0.000003492 13 6 0.000013346 -0.000023166 -0.000031430 14 1 -0.000017315 0.000012099 0.000015369 15 1 0.000018855 -0.000002182 0.000001082 16 1 0.000011871 -0.000001453 0.000018017 17 6 0.000005263 0.000050503 0.000135971 18 1 -0.000007773 0.000005499 -0.000048705 19 1 0.000006644 -0.000005127 -0.000023672 20 6 -0.000000346 -0.000011959 -0.000033616 21 1 0.000008657 0.000001504 0.000013319 22 1 0.000004275 -0.000008954 -0.000001218 23 1 0.000004414 -0.000008365 -0.000000417 24 8 0.000011686 0.000162180 0.000009629 25 6 0.000126339 -0.000125387 0.000012725 26 1 -0.000010083 0.000013773 0.000011767 27 1 -0.000041133 -0.000011324 -0.000031535 28 6 0.000099831 -0.000025985 -0.000170351 29 1 -0.000001774 0.000113061 0.000133748 30 1 -0.000028470 -0.000011756 -0.000011525 31 6 -0.000027704 -0.000023431 0.000042533 32 1 0.000007451 -0.000001674 -0.000007169 33 1 0.000004398 -0.000003197 -0.000016893 34 1 -0.000003806 -0.000000877 -0.000003719 35 6 -0.000020714 0.000019966 0.000021805 36 1 -0.000004639 -0.000004881 -0.000012353 37 1 -0.000002415 -0.000012527 -0.000002070 38 1 0.000003484 0.000016102 0.000002463 39 6 0.000115308 0.000080439 0.000033048 40 1 -0.000002280 -0.000011688 -0.000017344 41 1 -0.000012373 -0.000038406 -0.000024769 42 1 -0.000044796 0.000003980 0.000025174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170351 RMS 0.000049411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296908 RMS 0.000047846 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -2.71D-07 DEPred=-1.60D-06 R= 1.69D-01 Trust test= 1.69D-01 RLast= 1.10D-01 DXMaxT set to 2.89D-01 ITU= 0 1 0 1 1 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00012 0.00028 0.00118 0.00288 0.00424 Eigenvalues --- 0.00454 0.00499 0.00508 0.00526 0.00631 Eigenvalues --- 0.00735 0.00885 0.01018 0.01036 0.01136 Eigenvalues --- 0.01213 0.01845 0.02882 0.03053 0.03920 Eigenvalues --- 0.04385 0.04537 0.04863 0.05036 0.05195 Eigenvalues --- 0.05359 0.05392 0.05469 0.05487 0.05505 Eigenvalues --- 0.05541 0.05630 0.05636 0.05830 0.05844 Eigenvalues --- 0.05870 0.05874 0.06971 0.07881 0.07994 Eigenvalues --- 0.08170 0.09062 0.09234 0.09506 0.09739 Eigenvalues --- 0.09996 0.10456 0.11004 0.11149 0.11491 Eigenvalues --- 0.12632 0.12805 0.12921 0.13082 0.13165 Eigenvalues --- 0.13543 0.13748 0.14042 0.14379 0.15058 Eigenvalues --- 0.15460 0.15753 0.15835 0.15966 0.15998 Eigenvalues --- 0.16008 0.16017 0.16026 0.16046 0.16058 Eigenvalues --- 0.16107 0.16152 0.16197 0.16342 0.16706 Eigenvalues --- 0.17741 0.19800 0.21793 0.22321 0.22889 Eigenvalues --- 0.23372 0.23909 0.24220 0.25801 0.28120 Eigenvalues --- 0.30324 0.30460 0.30631 0.30778 0.31146 Eigenvalues --- 0.32225 0.33642 0.33671 0.33740 0.33767 Eigenvalues --- 0.34185 0.34199 0.34229 0.34251 0.34255 Eigenvalues --- 0.34271 0.34271 0.34297 0.34304 0.34326 Eigenvalues --- 0.34363 0.34387 0.34405 0.34418 0.34449 Eigenvalues --- 0.34457 0.34511 0.34578 0.34674 0.36175 Eigenvalues --- 0.36547 0.36889 0.38203 0.39378 1.62526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-9.09192625D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87167 -0.55961 1.91465 -3.71745 2.49073 Iteration 1 RMS(Cart)= 0.02477628 RMS(Int)= 0.00024143 Iteration 2 RMS(Cart)= 0.00070910 RMS(Int)= 0.00006262 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00006262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47369 -0.00011 -0.00086 0.00016 -0.00070 4.47299 R2 4.36496 0.00001 0.00039 -0.00007 0.00032 4.36529 R3 3.86898 -0.00002 -0.00102 0.00004 -0.00098 3.86800 R4 3.84220 0.00000 0.00036 -0.00020 0.00016 3.84236 R5 4.03070 0.00004 -0.00014 0.00011 -0.00004 4.03067 R6 3.99534 0.00000 0.00006 -0.00003 0.00003 3.99537 R7 2.07899 0.00002 0.00010 0.00001 0.00011 2.07910 R8 2.08170 0.00004 0.00008 0.00000 -0.00011 2.08160 R9 2.08007 0.00000 0.00023 -0.00001 0.00005 2.08012 R10 4.54795 -0.00001 -0.01324 0.00065 -0.01251 4.53544 R11 4.54012 0.00002 0.03159 -0.00031 0.03137 4.57149 R12 2.76152 0.00002 0.00014 0.00008 0.00022 2.76174 R13 2.75145 -0.00003 -0.00054 -0.00004 -0.00058 2.75087 R14 2.06696 0.00000 -0.00003 0.00001 -0.00003 2.06694 R15 2.06192 0.00000 -0.00003 -0.00001 -0.00004 2.06188 R16 2.87122 -0.00003 -0.00033 0.00002 -0.00031 2.87091 R17 2.06852 0.00000 0.00008 -0.00001 0.00007 2.06859 R18 2.06894 -0.00001 0.00000 -0.00001 0.00000 2.06894 R19 2.06637 0.00001 -0.00011 0.00000 -0.00010 2.06627 R20 2.06952 0.00002 0.00017 0.00000 0.00017 2.06969 R21 2.06598 0.00001 0.00007 0.00000 0.00007 2.06605 R22 2.87315 0.00004 0.00013 -0.00002 0.00010 2.87325 R23 2.06709 0.00000 0.00002 0.00002 0.00004 2.06712 R24 2.06963 0.00000 0.00000 0.00000 0.00000 2.06963 R25 2.06452 0.00000 0.00004 0.00000 0.00004 2.06456 R26 2.75281 -0.00010 -0.00007 -0.00010 -0.00017 2.75264 R27 2.76617 0.00001 0.00012 -0.00003 0.00010 2.76627 R28 2.06658 0.00000 0.00007 -0.00002 0.00005 2.06663 R29 2.06942 0.00002 0.00012 -0.00001 0.00011 2.06953 R30 2.87268 0.00002 -0.00002 0.00004 0.00001 2.87270 R31 2.06084 -0.00001 0.00007 0.00001 0.00007 2.06092 R32 2.06661 -0.00001 -0.00006 0.00000 -0.00006 2.06655 R33 2.86965 -0.00002 -0.00008 -0.00003 -0.00011 2.86954 R34 2.06878 0.00001 0.00005 0.00000 0.00005 2.06883 R35 2.06669 0.00001 -0.00001 -0.00001 -0.00002 2.06667 R36 2.06899 0.00000 0.00004 0.00000 0.00004 2.06904 R37 2.06973 0.00000 -0.00001 0.00000 -0.00001 2.06972 R38 2.06590 0.00001 0.00000 -0.00001 -0.00001 2.06589 R39 2.06733 0.00001 0.00003 0.00000 0.00003 2.06736 R40 2.07818 0.00002 -0.00003 0.00006 0.00002 2.07820 R41 2.07757 -0.00002 -0.00004 -0.00004 -0.00008 2.07749 R42 2.07750 0.00001 0.00012 -0.00002 0.00010 2.07760 A1 2.24051 0.00009 0.00200 0.00094 0.00295 2.24346 A2 1.84211 -0.00001 -0.00228 -0.00018 -0.00246 1.83965 A3 1.80086 -0.00020 -0.00006 -0.00043 -0.00050 1.80036 A4 1.81145 -0.00003 -0.00177 -0.00009 -0.00186 1.80959 A5 1.96317 -0.00007 -0.00185 -0.00055 -0.00240 1.96076 A6 1.74155 0.00030 0.00494 0.00020 0.00513 1.74668 A7 2.56344 -0.00011 -0.00060 0.00017 -0.00043 2.56301 A8 1.91933 -0.00001 -0.00135 -0.00005 -0.00141 1.91792 A9 1.99236 0.00006 0.00212 0.00055 0.00277 1.99513 A10 2.01472 -0.00006 -0.00094 -0.00036 -0.00121 2.01352 A11 1.83262 -0.00002 -0.00030 -0.00007 -0.00036 1.83226 A12 1.83640 0.00001 -0.00013 -0.00001 -0.00012 1.83629 A13 1.85341 0.00001 0.00051 -0.00009 0.00020 1.85361 A14 1.60161 -0.00002 0.01118 -0.00063 0.01056 1.61217 A15 1.60582 -0.00002 -0.01073 -0.00016 -0.01089 1.59493 A16 2.13437 -0.00005 -0.00097 0.00001 -0.00094 2.13343 A17 2.12678 -0.00003 0.00188 0.00011 0.00200 2.12878 A18 2.01090 0.00009 0.00003 -0.00003 0.00002 2.01092 A19 1.88532 -0.00003 -0.00047 -0.00013 -0.00061 1.88471 A20 1.83700 -0.00002 0.00077 -0.00004 0.00073 1.83773 A21 1.94857 0.00006 -0.00068 0.00021 -0.00048 1.94809 A22 1.90010 0.00001 0.00002 -0.00003 -0.00002 1.90008 A23 1.95660 0.00001 0.00076 -0.00002 0.00074 1.95734 A24 1.93155 -0.00003 -0.00038 0.00001 -0.00037 1.93118 A25 1.95971 0.00005 -0.00037 0.00000 -0.00037 1.95933 A26 1.90695 -0.00003 0.00026 0.00000 0.00026 1.90721 A27 1.92958 -0.00002 -0.00121 -0.00009 -0.00130 1.92828 A28 1.87932 0.00000 0.00028 0.00003 0.00031 1.87963 A29 1.90457 0.00000 0.00091 0.00012 0.00103 1.90560 A30 1.88143 0.00001 0.00019 -0.00005 0.00014 1.88157 A31 1.88415 0.00003 0.00029 -0.00006 0.00024 1.88439 A32 1.83275 0.00001 0.00036 0.00013 0.00050 1.83325 A33 1.96781 0.00000 -0.00040 -0.00012 -0.00052 1.96729 A34 1.88098 0.00000 -0.00006 -0.00001 -0.00007 1.88090 A35 1.95430 -0.00002 0.00006 -0.00002 0.00004 1.95434 A36 1.93768 -0.00002 -0.00021 0.00008 -0.00013 1.93755 A37 1.95383 -0.00001 -0.00028 -0.00006 -0.00034 1.95349 A38 1.90307 0.00001 0.00036 0.00005 0.00041 1.90348 A39 1.93248 0.00001 -0.00013 -0.00003 -0.00015 1.93233 A40 1.87674 0.00000 0.00017 0.00005 0.00022 1.87696 A41 1.90179 -0.00001 -0.00046 0.00002 -0.00044 1.90135 A42 1.89423 -0.00001 0.00037 -0.00004 0.00033 1.89456 A43 2.10557 -0.00004 -0.00181 0.00015 -0.00166 2.10390 A44 2.15543 -0.00021 0.00209 -0.00022 0.00187 2.15730 A45 2.00391 0.00024 0.00008 0.00022 0.00030 2.00421 A46 1.83634 -0.00001 0.00022 0.00006 0.00028 1.83661 A47 1.88063 -0.00001 0.00012 -0.00008 0.00005 1.88068 A48 1.96078 0.00005 0.00029 0.00002 0.00031 1.96109 A49 1.88030 -0.00001 -0.00029 0.00004 -0.00025 1.88005 A50 1.94244 -0.00003 -0.00068 0.00000 -0.00068 1.94176 A51 1.95722 0.00001 0.00032 -0.00003 0.00029 1.95751 A52 1.85438 -0.00014 0.00036 -0.00032 0.00004 1.85443 A53 1.88188 0.00004 -0.00046 0.00000 -0.00046 1.88142 A54 1.93973 0.00003 -0.00042 0.00016 -0.00026 1.93948 A55 1.88494 0.00006 -0.00024 0.00013 -0.00011 1.88483 A56 1.93984 0.00005 0.00102 0.00000 0.00102 1.94086 A57 1.95868 -0.00003 -0.00027 0.00002 -0.00025 1.95843 A58 0.74981 0.00001 -0.00161 -0.00006 -0.00162 0.74820 A59 2.42464 0.00004 0.01819 -0.00133 0.01623 2.44087 A60 2.57275 0.00006 -0.00622 0.00196 -0.00451 2.56824 A61 1.90781 0.00000 0.00023 -0.00007 0.00016 1.90797 A62 1.92768 0.00002 0.00025 0.00001 0.00026 1.92794 A63 1.95726 0.00000 -0.00050 0.00007 -0.00044 1.95683 A64 1.88418 -0.00001 -0.00006 -0.00002 -0.00008 1.88410 A65 1.88176 0.00000 -0.00005 -0.00003 -0.00007 1.88169 A66 1.90319 -0.00001 0.00013 0.00004 0.00018 1.90336 A67 1.90638 -0.00002 -0.00023 0.00004 -0.00019 1.90619 A68 1.93182 -0.00002 -0.00036 -0.00010 -0.00046 1.93136 A69 1.94961 0.00002 0.00030 0.00005 0.00035 1.94996 A70 1.89694 0.00001 0.00001 0.00000 0.00002 1.89695 A71 1.87971 0.00000 0.00008 -0.00002 0.00006 1.87978 A72 1.89797 0.00000 0.00020 0.00003 0.00023 1.89820 A73 1.96436 0.00000 0.00111 -0.00061 0.00050 1.96486 A74 1.96936 0.00008 0.00036 0.00042 0.00078 1.97014 A75 1.96812 -0.00008 -0.00135 0.00017 -0.00118 1.96694 A76 1.85298 -0.00002 0.00013 -0.00006 0.00007 1.85305 A77 1.84620 0.00000 -0.00013 -0.00002 -0.00015 1.84605 A78 1.85301 0.00002 -0.00014 0.00011 -0.00003 1.85298 D1 2.17917 0.00007 -0.00958 0.00187 -0.00772 2.17145 D2 -0.79495 0.00006 -0.01732 0.00127 -0.01605 -0.81100 D3 -0.21246 -0.00002 -0.00938 0.00089 -0.00849 -0.22095 D4 3.09661 -0.00003 -0.01712 0.00029 -0.01682 3.07979 D5 -2.24092 -0.00004 -0.00859 0.00143 -0.00715 -2.24807 D6 1.06815 -0.00006 -0.01632 0.00083 -0.01549 1.05266 D7 2.94987 0.00006 0.00281 -0.00181 0.00100 2.95087 D8 -0.40676 0.00009 0.00491 -0.00090 0.00401 -0.40274 D9 -0.85672 -0.00007 0.00390 -0.00139 0.00251 -0.85422 D10 2.06984 -0.00003 0.00599 -0.00048 0.00551 2.07535 D11 1.05367 0.00003 0.00373 -0.00157 0.00217 1.05584 D12 -2.30296 0.00006 0.00583 -0.00066 0.00518 -2.29778 D13 -0.42256 0.00000 0.00513 -0.00060 0.00453 -0.41803 D14 1.63161 0.00001 0.00517 -0.00036 0.00488 1.63650 D15 -2.49638 0.00003 0.00692 -0.00031 0.00654 -2.48983 D16 -2.01826 -0.00002 -0.01418 -0.00037 -0.01455 -2.03281 D17 0.07844 0.00001 -0.01294 -0.00059 -0.01353 0.06491 D18 2.17793 0.00003 -0.01384 -0.00003 -0.01387 2.16406 D19 1.38316 -0.00005 -0.00639 -0.00084 -0.00724 1.37592 D20 -2.79676 -0.00003 -0.00704 -0.00062 -0.00763 -2.80440 D21 -0.85684 -0.00002 -0.00710 -0.00069 -0.00783 -0.86468 D22 -1.36776 -0.00003 -0.00773 0.00056 -0.00713 -1.37490 D23 2.79626 0.00001 -0.00537 0.00085 -0.00454 2.79173 D24 0.85900 0.00002 -0.00519 0.00096 -0.00417 0.85483 D25 0.50972 0.00000 0.00044 0.00042 0.00087 0.51059 D26 2.78751 0.00009 -0.01814 0.00407 -0.01421 2.77329 D27 -0.51024 -0.00001 0.00000 -0.00043 -0.00043 -0.51067 D28 -2.46419 -0.00006 -0.03522 0.00325 -0.03190 -2.49609 D29 -2.31005 0.00000 -0.01813 -0.00240 -0.02054 -2.33059 D30 -0.28233 -0.00001 -0.01795 -0.00252 -0.02048 -0.30281 D31 1.81417 -0.00002 -0.01831 -0.00242 -0.02074 1.79343 D32 0.67440 0.00001 -0.01073 -0.00182 -0.01255 0.66185 D33 2.70211 -0.00001 -0.01055 -0.00194 -0.01249 2.68963 D34 -1.48457 -0.00002 -0.01091 -0.00185 -0.01274 -1.49731 D35 -2.53374 0.00000 0.00371 0.00064 0.00434 -2.52939 D36 -0.53053 0.00001 0.00394 0.00067 0.00461 -0.52592 D37 1.58141 0.00000 0.00370 0.00079 0.00448 1.58589 D38 0.76425 0.00000 -0.00342 0.00008 -0.00334 0.76091 D39 2.76746 0.00001 -0.00319 0.00011 -0.00308 2.76438 D40 -1.40378 0.00000 -0.00344 0.00022 -0.00321 -1.40699 D41 1.03919 0.00000 -0.00337 -0.00018 -0.00355 1.03564 D42 3.12299 0.00001 -0.00308 -0.00015 -0.00323 3.11976 D43 -1.09234 -0.00001 -0.00341 -0.00026 -0.00368 -1.09602 D44 -1.07895 0.00000 -0.00280 -0.00015 -0.00294 -1.08189 D45 1.00485 0.00000 -0.00251 -0.00011 -0.00262 1.00223 D46 3.07270 -0.00002 -0.00284 -0.00023 -0.00307 3.06963 D47 3.07922 0.00000 -0.00308 -0.00009 -0.00317 3.07605 D48 -1.12016 0.00001 -0.00279 -0.00006 -0.00285 -1.12302 D49 0.94769 -0.00002 -0.00312 -0.00018 -0.00330 0.94439 D50 1.09636 0.00000 -0.00018 -0.00066 -0.00083 1.09553 D51 -3.11247 0.00001 0.00010 -0.00060 -0.00050 -3.11297 D52 -1.02956 0.00001 0.00070 -0.00063 0.00008 -1.02949 D53 -1.03257 -0.00002 -0.00031 -0.00048 -0.00079 -1.03336 D54 1.04179 -0.00002 -0.00003 -0.00042 -0.00045 1.04134 D55 3.12469 -0.00002 0.00057 -0.00045 0.00012 3.12482 D56 -3.13583 0.00000 -0.00012 -0.00051 -0.00063 -3.13646 D57 -1.06147 0.00001 0.00016 -0.00045 -0.00029 -1.06177 D58 1.02143 0.00001 0.00076 -0.00048 0.00028 1.02171 D59 -0.63431 0.00000 0.00263 0.00175 0.00438 -0.62993 D60 -2.63689 0.00001 0.00279 0.00171 0.00451 -2.63239 D61 1.48178 -0.00002 0.00211 0.00180 0.00391 1.48569 D62 2.70460 0.00002 0.00045 0.00096 0.00141 2.70601 D63 0.70202 0.00003 0.00061 0.00093 0.00154 0.70356 D64 -1.46249 0.00000 -0.00007 0.00101 0.00094 -1.46155 D65 -0.32183 0.00003 -0.00852 -0.00046 -0.00898 -0.33082 D66 -2.33911 0.00002 -0.00821 -0.00045 -0.00866 -2.34776 D67 1.79058 0.00002 -0.00730 -0.00057 -0.00787 1.78271 D68 2.61609 0.00003 -0.00676 0.00040 -0.00637 2.60972 D69 0.59881 0.00002 -0.00645 0.00041 -0.00604 0.59277 D70 -1.55468 0.00002 -0.00554 0.00029 -0.00525 -1.55993 D71 -3.11899 0.00001 0.00032 -0.00001 0.00030 -3.11869 D72 -1.03106 0.00000 -0.00003 -0.00005 -0.00008 -1.03115 D73 1.08660 0.00001 0.00018 -0.00005 0.00013 1.08673 D74 -1.06487 0.00001 0.00033 0.00007 0.00040 -1.06447 D75 1.02306 0.00000 -0.00002 0.00004 0.00002 1.02307 D76 3.14072 0.00001 0.00019 0.00004 0.00023 3.14095 D77 1.04287 -0.00001 -0.00029 0.00010 -0.00019 1.04267 D78 3.13079 -0.00002 -0.00064 0.00006 -0.00058 3.13021 D79 -1.03474 -0.00001 -0.00043 0.00006 -0.00037 -1.03510 D80 -2.88026 -0.00008 0.04226 -0.00230 0.03978 -2.84049 D81 -1.58622 0.00004 0.05650 -0.00269 0.05399 -1.53222 D82 -0.86506 -0.00008 0.04179 -0.00240 0.03921 -0.82585 D83 0.42899 0.00004 0.05603 -0.00279 0.05343 0.48241 D84 1.29058 -0.00005 0.04195 -0.00229 0.03948 1.33006 D85 2.58462 0.00006 0.05619 -0.00268 0.05370 2.63832 D86 3.13013 0.00006 -0.00099 0.00013 -0.00086 3.12927 D87 -1.08245 0.00005 -0.00076 0.00006 -0.00070 -1.08315 D88 1.04424 0.00006 -0.00076 0.00017 -0.00060 1.04365 D89 -1.09163 -0.00007 -0.00014 -0.00017 -0.00032 -1.09194 D90 0.97898 -0.00007 0.00008 -0.00024 -0.00016 0.97882 D91 3.10567 -0.00007 0.00008 -0.00013 -0.00005 3.10562 D92 1.02126 0.00001 0.00008 0.00000 0.00009 1.02135 D93 3.09187 0.00001 0.00031 -0.00006 0.00025 3.09211 D94 -1.06463 0.00001 0.00031 0.00004 0.00035 -1.06428 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.090683 0.001800 NO RMS Displacement 0.024585 0.001200 NO Predicted change in Energy=-8.105130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.485932 -0.296467 0.922629 2 12 0 3.837057 -0.450529 -0.246401 3 17 0 1.301391 -1.124379 -0.389906 4 17 0 -0.773520 -0.429905 3.210781 5 6 0 3.813494 1.537907 0.524951 6 1 0 4.801533 1.791084 0.937438 7 1 0 3.612414 2.314740 -0.229683 8 1 0 3.103091 1.716597 1.346565 9 8 0 -2.169722 -1.184538 0.170436 10 6 0 -3.081343 -1.961822 1.007462 11 1 0 -3.311170 -2.893165 0.481987 12 1 0 -2.514328 -2.196418 1.909656 13 6 0 -4.334066 -1.174271 1.351669 14 1 0 -4.889444 -0.867810 0.459536 15 1 0 -4.997840 -1.798306 1.958830 16 1 0 -4.079363 -0.287556 1.938554 17 6 0 -2.434416 -1.247930 -1.259591 18 1 0 -3.515379 -1.152368 -1.407663 19 1 0 -1.960431 -0.354880 -1.675668 20 6 0 -1.881189 -2.509171 -1.903804 21 1 0 -2.349344 -3.412333 -1.501698 22 1 0 -2.087059 -2.481414 -2.979124 23 1 0 -0.800400 -2.575204 -1.758431 24 8 0 -0.737710 1.595229 0.220947 25 6 0 -1.904355 2.378189 0.605252 26 1 0 -2.725892 1.658875 0.665684 27 1 0 -2.126787 3.070151 -0.213933 28 6 0 0.311699 2.351521 -0.464330 29 1 0 1.254476 1.867705 -0.206485 30 1 0 0.324325 3.361262 -0.044619 31 6 0 0.090090 2.357066 -1.966558 32 1 0 0.882461 2.939715 -2.447394 33 1 0 0.132589 1.338725 -2.363063 34 1 0 -0.869722 2.807359 -2.240011 35 6 0 -1.705948 3.100555 1.928024 36 1 0 -2.618633 3.651951 2.178093 37 1 0 -1.497037 2.387087 2.729554 38 1 0 -0.885090 3.821913 1.876334 39 6 0 5.002802 -2.034369 -1.022661 40 1 0 4.744009 -2.278476 -2.063267 41 1 0 6.079885 -1.814202 -1.018579 42 1 0 4.879223 -2.968913 -0.456905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.480915 0.000000 3 Cl 2.367004 2.627599 0.000000 4 Cl 2.310011 5.762808 4.213371 0.000000 5 C 4.691283 2.132937 3.772982 5.668038 0.000000 6 H 5.684661 2.712291 4.744763 6.417328 1.100212 7 H 4.994263 2.774429 4.146570 6.213395 1.101533 8 H 4.136814 2.787953 3.785842 4.807378 1.100750 9 O 2.046855 6.065800 3.516565 3.429657 6.583028 10 C 3.084925 7.191692 4.675714 3.539410 7.747237 11 H 3.862509 7.589082 5.016424 4.466949 8.390296 12 H 2.949310 6.930859 4.582244 2.800697 7.476892 13 C 3.970233 8.357325 5.898639 4.085078 8.626824 14 H 4.464505 8.764947 6.254103 4.970104 9.029555 15 H 4.866883 9.205160 6.756556 4.613543 9.530264 16 H 3.734291 8.214031 5.922374 3.545055 8.223611 17 C 3.076355 6.402639 3.837691 4.838591 7.069785 18 H 3.916679 7.476592 4.923198 5.419387 8.042695 19 H 2.988094 5.971836 3.589539 5.029091 6.462474 20 C 3.851172 6.299471 3.786601 5.631097 7.396425 21 H 4.365580 6.972777 4.449570 5.795304 8.160438 22 H 4.749872 6.832820 4.475174 6.651992 7.952988 23 H 3.532650 5.320384 2.897460 5.412586 6.589350 24 O 2.033289 5.033094 3.453598 3.611309 4.561705 25 C 3.044082 6.456839 4.851301 3.994115 5.779820 26 H 2.984428 6.953690 5.007972 3.827829 6.542019 27 H 3.913859 6.925582 5.420097 5.080392 6.179050 28 C 3.093818 4.508562 3.614818 4.735026 3.728701 29 H 2.997926 3.470667 2.998068 4.590151 2.681853 30 H 3.869247 5.187462 4.603788 5.116233 3.977855 31 C 3.964901 4.988115 4.009182 5.942884 4.554379 32 H 4.868514 5.006772 4.574453 6.790549 4.403504 33 H 3.721853 4.626530 3.365461 5.917501 4.682880 34 H 4.447844 6.061526 4.857487 6.340367 5.584714 35 C 3.746867 6.932765 5.680400 3.870275 5.905481 36 H 4.659894 8.023993 6.691378 4.597002 6.969528 37 H 3.389510 6.735053 5.467415 2.947965 5.812324 38 H 4.246167 6.712559 5.863646 4.457707 5.396258 39 C 6.077059 2.114258 3.863794 7.339089 4.070714 40 H 6.340048 2.732206 3.997962 7.853402 4.704202 41 H 7.012971 2.736081 4.868788 8.171470 4.330780 42 H 6.150607 2.733620 4.025876 7.200832 4.734052 6 7 8 9 10 6 H 0.000000 7 H 1.746538 0.000000 8 H 1.748611 1.761177 0.000000 9 O 7.618466 6.770387 6.132081 0.000000 10 C 8.730919 8.039023 7.203678 1.461450 0.000000 11 H 9.378997 8.692799 7.946077 2.078310 1.093775 12 H 8.388517 7.903435 6.869072 2.041455 1.091097 13 C 9.613745 8.821588 7.979251 2.465725 1.519220 14 H 10.060475 9.104132 8.446691 2.753322 2.183190 15 H 10.485928 9.789955 8.851807 3.401958 2.145880 16 H 9.175691 8.404560 7.480289 2.752735 2.160126 17 C 8.149940 7.093482 6.800328 1.455699 2.463268 18 H 9.128770 8.013358 7.721455 2.074180 2.583879 19 H 7.560268 6.346207 6.250133 2.034756 3.322332 20 C 8.439409 7.500165 7.298292 2.477978 3.196159 21 H 9.173875 8.364206 8.009218 2.791302 2.989262 22 H 9.002578 7.940183 7.954404 3.407118 4.141431 23 H 7.596963 6.761771 6.580106 2.743997 3.637183 24 O 5.588822 4.432193 4.004185 3.127350 4.331724 25 C 6.739731 5.579953 5.105072 3.598959 4.514728 26 H 7.533490 6.434747 5.868899 2.939319 3.654122 27 H 7.138858 5.788724 5.623067 4.272231 5.265333 28 C 4.736840 3.309249 3.387379 4.366245 5.681887 29 H 3.727740 2.400052 2.419127 4.602542 5.910860 30 H 4.845130 3.455573 3.515943 5.189492 6.406300 31 C 5.563383 3.927504 4.523844 4.713434 6.128261 32 H 5.304297 3.572321 4.563041 5.760063 7.188383 33 H 5.735589 4.196796 4.767391 4.252777 5.708188 34 H 6.579676 4.936966 5.462283 4.841022 6.179194 35 C 6.711429 5.792942 5.037885 4.654699 5.326049 36 H 7.749898 6.812596 6.097144 5.255838 5.753167 37 H 6.575628 5.904981 4.850092 4.445009 4.938486 38 H 6.110931 5.189838 4.540771 5.442878 6.247404 39 C 4.303091 4.634300 4.826166 7.320574 8.335470 40 H 5.056566 5.073477 5.502742 7.347504 8.412240 41 H 4.296310 4.874314 5.188618 8.358604 9.383748 42 H 4.960626 5.438145 5.325519 7.298299 8.156543 11 12 13 14 15 11 H 0.000000 12 H 1.777260 0.000000 13 C 2.181114 2.160458 0.000000 14 H 2.567785 3.083703 1.094653 0.000000 15 H 2.494923 2.515699 1.094834 1.767896 0.000000 16 H 3.082354 2.468587 1.093422 1.783374 1.768157 17 C 2.551194 3.309100 3.229981 3.021101 4.151180 18 H 2.577373 3.618943 2.878305 2.335692 3.734729 19 H 3.594838 4.068490 3.933232 3.660779 4.951657 20 C 2.807899 3.878293 4.289134 4.162817 5.013860 21 H 2.264873 3.625328 4.133974 4.095503 4.647028 22 H 3.694222 4.915685 5.051083 4.720324 5.772580 23 H 3.380020 4.066434 4.911428 4.955285 5.660397 24 O 5.180398 4.514941 4.677867 4.833258 5.717083 25 C 5.457242 4.795890 4.368135 4.412312 5.370748 26 H 4.593187 4.056539 3.329192 3.332805 4.334291 27 H 6.119493 5.691797 5.033717 4.857300 6.055222 28 C 6.444178 5.857131 6.108371 6.186235 7.161283 29 H 6.632119 5.932877 6.550822 6.758282 7.564370 30 H 7.253413 6.539492 6.649909 6.732207 7.678568 31 C 6.717803 6.522442 6.561565 6.409486 7.652636 32 H 7.758241 7.543336 7.653099 7.500825 8.743089 33 H 6.153265 6.144878 6.329723 6.169009 7.405473 34 H 6.772438 6.705389 6.383981 6.078863 7.475545 35 C 6.371219 5.358333 5.051072 5.295188 5.902232 36 H 6.796685 5.855455 5.188266 5.342121 5.950967 37 H 6.018613 4.766092 4.757161 5.220706 5.510641 38 H 7.274774 6.235049 6.093650 6.327375 6.964796 39 C 8.492563 8.070439 9.672348 10.070466 10.438288 40 H 8.470069 8.274920 9.761788 10.057730 10.550424 41 H 9.571194 9.087417 10.699437 11.108855 11.470885 42 H 8.244379 7.801407 9.559099 10.034009 10.235354 16 17 18 19 20 16 H 0.000000 17 C 3.722406 0.000000 18 H 3.501877 1.095234 0.000000 19 H 4.190108 1.093307 1.767958 0.000000 20 C 4.952905 1.520460 2.181204 2.167787 0.000000 21 H 4.959086 2.179562 2.544784 3.086995 1.093874 22 H 5.741590 2.144512 2.505186 2.497435 1.095202 23 H 5.445423 2.163447 3.085225 2.506464 1.092519 24 O 4.202582 3.626895 4.232860 2.982469 4.761115 25 C 3.689790 4.111854 4.371733 3.560253 5.493832 26 H 2.690850 3.498737 3.581220 3.181676 4.968743 27 H 4.440714 4.453522 4.602482 3.727623 5.834794 28 C 5.658622 4.596699 5.273864 3.735575 5.523330 29 H 6.139722 4.942079 5.771931 4.175405 5.645381 30 H 6.053042 5.507401 6.080631 4.657268 6.540860 31 C 6.295099 4.457459 5.062401 3.412317 5.250728 32 H 7.366920 5.472562 6.096490 4.419497 6.133809 33 H 6.236123 3.807618 4.519513 2.778766 4.367210 34 H 6.110703 4.455879 4.834432 3.392327 5.422324 35 C 4.136726 5.440669 5.699841 4.999138 6.795781 36 H 4.208423 5.988360 6.061623 5.598160 7.427324 37 H 3.801027 5.477711 5.806721 5.209520 6.751958 38 H 5.205284 6.159363 6.515100 5.587367 7.440718 39 C 9.711121 7.482435 8.572372 7.192616 6.956377 40 H 9.890917 7.296418 8.361545 6.985698 6.631131 41 H 10.690445 8.536514 9.625929 8.198053 8.040230 42 H 9.653194 7.556150 8.641361 7.422898 6.928783 21 22 23 24 25 21 H 0.000000 22 H 1.765841 0.000000 23 H 1.779304 1.776058 0.000000 24 O 5.535391 5.355392 4.616750 0.000000 25 C 6.177977 6.041264 5.598376 1.456632 0.000000 26 H 5.527792 5.552903 5.245119 2.038311 1.093612 27 H 6.612901 6.202236 6.001234 2.072209 1.095149 28 C 6.432674 5.952772 5.213835 1.463845 2.460816 29 H 6.522568 6.145585 5.135221 2.055662 3.301170 30 H 7.426519 6.968713 6.280429 2.077815 2.521068 31 C 6.281155 5.401496 5.016331 2.459843 3.254607 32 H 7.189397 6.203985 5.806981 3.398918 4.171367 33 H 5.429042 4.460923 4.068770 2.738672 3.747068 34 H 6.435756 5.477163 5.404508 2.746452 3.057805 35 C 7.388820 7.442024 6.828191 2.473378 1.520166 36 H 7.969786 8.031042 7.588126 3.405642 2.146275 37 H 7.229329 7.525919 6.726935 2.738015 2.163019 38 H 8.117232 8.046872 7.358111 2.778515 2.176900 39 C 7.495486 7.368428 5.874608 6.904637 8.356410 40 H 7.205321 6.895177 5.560706 7.090308 8.544370 41 H 8.592981 8.425431 6.961668 7.722710 9.163027 42 H 7.317130 7.424845 5.840127 7.269168 8.702678 26 27 28 29 30 26 H 0.000000 27 H 1.767583 0.000000 28 C 3.314159 2.554475 0.000000 29 H 4.080150 3.588714 1.090591 0.000000 30 H 3.564615 2.474139 1.093570 1.766945 0.000000 31 C 3.917388 2.914572 1.518496 2.166362 2.181084 32 H 4.934776 3.749791 2.145759 2.511826 2.502507 33 H 4.176927 3.566703 2.159403 2.487826 3.082629 34 H 3.634204 2.398804 2.180960 3.087133 2.559747 35 C 2.170767 2.183119 3.217966 3.852292 2.842762 36 H 2.504244 2.510417 4.154560 4.885768 3.699453 37 H 2.509969 3.086629 3.670653 4.057205 3.458672 38 H 3.087550 2.544833 3.012153 3.568586 2.316235 39 C 8.730594 8.805748 6.446255 5.471953 7.208158 40 H 8.874082 8.901443 6.605970 5.728464 7.444138 41 H 9.614610 9.584040 7.136694 6.123766 7.801314 42 H 8.972982 9.252756 7.012085 6.049328 7.809494 31 32 33 34 35 31 C 0.000000 32 H 1.094776 0.000000 33 H 1.093636 1.769913 0.000000 34 H 1.094888 1.769371 1.782317 0.000000 35 C 4.352734 5.086257 4.989758 4.261191 0.000000 36 H 5.117817 5.844662 5.791575 4.826144 1.095248 37 H 4.957151 5.724351 5.448807 5.026602 1.093220 38 H 4.226651 4.753644 5.017408 4.239558 1.094001 39 C 6.656604 6.614271 6.073995 7.707841 8.948816 40 H 6.569366 6.502971 5.868494 7.577001 9.298727 41 H 7.360420 7.187104 6.864322 8.434914 9.667290 42 H 7.319897 7.405946 6.687280 8.342371 9.267729 36 37 38 39 40 36 H 0.000000 37 H 1.778192 0.000000 38 H 1.767801 1.777973 0.000000 39 C 10.033212 8.710700 8.795878 0.000000 40 H 10.361834 9.148184 9.188142 1.099738 0.000000 41 H 10.759264 9.439761 9.415795 1.099362 1.758262 42 H 10.343931 8.916106 9.207965 1.099420 1.753677 41 42 41 H 0.000000 42 H 1.757960 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 0.475933 -0.075422 -0.581897 2 12 0 -3.995921 -0.323838 -0.442567 3 17 0 -1.545054 -1.149095 0.022705 4 17 0 1.252742 0.446107 -2.693940 5 6 0 -3.824821 1.798473 -0.568822 6 1 0 -4.702626 2.214674 -1.085254 7 1 0 -3.798992 2.310192 0.406295 8 1 0 -2.955275 2.168719 -1.133144 9 8 0 1.965510 -1.235195 0.209115 10 6 0 3.043827 -1.784776 -0.610049 11 1 0 3.163337 -2.839816 -0.347461 12 1 0 2.687547 -1.715456 -1.639007 13 6 0 4.333879 -1.001536 -0.435891 14 1 0 4.680298 -0.998640 0.602497 15 1 0 5.119078 -1.457844 -1.047370 16 1 0 4.203781 0.030089 -0.774118 17 6 0 1.915302 -1.725869 1.578706 18 1 0 2.937724 -1.737226 1.971213 19 1 0 1.354183 -0.967524 2.131318 20 6 0 1.247746 -3.087360 1.690560 21 1 0 1.800248 -3.859100 1.146760 22 1 0 1.215952 -3.384651 2.744161 23 1 0 0.224633 -3.048587 1.309333 24 8 0 0.552223 1.513876 0.684032 25 6 0 1.766952 2.309128 0.801442 26 1 0 2.588847 1.594242 0.704425 27 1 0 1.800466 2.719839 1.816107 28 6 0 -0.627604 2.095096 1.326707 29 1 0 -1.487728 1.759844 0.746032 30 1 0 -0.558670 3.182315 1.231336 31 6 0 -0.736138 1.651673 2.774957 32 1 0 -1.619180 2.112246 3.229539 33 1 0 -0.853791 0.566022 2.834618 34 1 0 0.137558 1.949427 3.363836 35 6 0 1.852486 3.394474 -0.259506 36 1 0 2.792426 3.943526 -0.138580 37 1 0 1.828557 2.957345 -1.261243 38 1 0 1.033125 4.113817 -0.169892 39 6 0 -5.286994 -1.998081 -0.431190 40 1 0 -5.257057 -2.547907 0.520765 41 1 0 -6.339733 -1.727172 -0.595341 42 1 0 -5.035218 -2.733244 -1.208923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3635107 0.2106091 0.1863608 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 967.6527900710 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= 8699 LenP2D= 23343. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.45D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000706 -0.001270 -0.000677 Ang= -0.18 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977417560 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8699 LenP2D= 23343. 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 -0.000005591 -0.000061261 -0.000027566 2 12 -0.000154631 -0.000050752 -0.000027631 3 17 0.000163754 0.000113541 0.000030869 4 17 0.000012909 0.000020891 0.000012392 5 6 0.000003779 -0.000032506 -0.000017661 6 1 0.000010844 -0.000011710 -0.000006449 7 1 -0.000026859 0.000028174 -0.000070009 8 1 -0.000023566 -0.000036464 0.000058098 9 8 -0.000016504 -0.000059181 0.000014389 10 6 -0.000016784 0.000004256 0.000018178 11 1 0.000008601 -0.000000324 0.000000195 12 1 -0.000007753 0.000017338 0.000012420 13 6 0.000049701 -0.000009952 -0.000023005 14 1 -0.000009754 0.000011049 -0.000002155 15 1 0.000009140 -0.000002415 0.000004988 16 1 -0.000011805 0.000006078 -0.000002569 17 6 0.000004733 0.000011632 0.000057960 18 1 -0.000011899 -0.000004488 -0.000020963 19 1 0.000008074 -0.000004274 -0.000011623 20 6 0.000008666 -0.000010154 -0.000012140 21 1 0.000005628 0.000002938 0.000004259 22 1 -0.000002244 -0.000005956 0.000000144 23 1 -0.000000137 -0.000001702 0.000006107 24 8 -0.000021793 0.000074092 0.000002783 25 6 0.000054953 -0.000030274 0.000006401 26 1 -0.000007230 0.000010502 -0.000008840 27 1 -0.000018853 -0.000002504 -0.000017064 28 6 0.000058240 -0.000033964 -0.000118424 29 1 -0.000009608 0.000082011 0.000125322 30 1 -0.000007990 -0.000004856 -0.000002347 31 6 -0.000018097 -0.000015936 0.000012641 32 1 0.000003219 0.000000047 -0.000006216 33 1 -0.000000761 -0.000008354 -0.000004364 34 1 -0.000003008 -0.000002539 -0.000001002 35 6 -0.000010226 -0.000001227 -0.000000961 36 1 -0.000004361 -0.000001691 -0.000008583 37 1 -0.000002873 -0.000005688 0.000000825 38 1 0.000002553 0.000012394 -0.000000279 39 6 0.000018010 0.000010334 0.000012104 40 1 -0.000003119 -0.000001889 0.000002076 41 1 -0.000009894 -0.000005369 0.000000853 42 1 -0.000017462 0.000000152 0.000006848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163754 RMS 0.000035027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739358 RMS 0.000109047 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -7.05D-07 DEPred=-8.11D-07 R= 8.70D-01 Trust test= 8.70D-01 RLast= 1.44D-01 DXMaxT set to 2.89D-01 ITU= 0 0 1 0 1 1 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00013 0.00021 0.00187 0.00292 0.00415 Eigenvalues --- 0.00446 0.00499 0.00508 0.00534 0.00610 Eigenvalues --- 0.00781 0.00857 0.01023 0.01045 0.01138 Eigenvalues --- 0.01218 0.01903 0.02768 0.03045 0.03885 Eigenvalues --- 0.04389 0.04507 0.04867 0.05078 0.05214 Eigenvalues --- 0.05362 0.05400 0.05474 0.05491 0.05510 Eigenvalues --- 0.05547 0.05617 0.05656 0.05830 0.05841 Eigenvalues --- 0.05869 0.05872 0.06993 0.07803 0.07962 Eigenvalues --- 0.08370 0.08846 0.09260 0.09504 0.09742 Eigenvalues --- 0.09992 0.10462 0.10819 0.11145 0.11501 Eigenvalues --- 0.11728 0.12825 0.12890 0.13014 0.13140 Eigenvalues --- 0.13437 0.13806 0.14107 0.14487 0.15037 Eigenvalues --- 0.15251 0.15744 0.15877 0.15981 0.15995 Eigenvalues --- 0.16005 0.16019 0.16033 0.16041 0.16046 Eigenvalues --- 0.16100 0.16126 0.16211 0.16323 0.16777 Eigenvalues --- 0.17384 0.20190 0.21912 0.22272 0.22454 Eigenvalues --- 0.23367 0.23803 0.24305 0.25269 0.28092 Eigenvalues --- 0.30346 0.30504 0.30648 0.30786 0.31128 Eigenvalues --- 0.32028 0.33636 0.33672 0.33740 0.33758 Eigenvalues --- 0.34182 0.34199 0.34226 0.34251 0.34255 Eigenvalues --- 0.34271 0.34274 0.34291 0.34299 0.34325 Eigenvalues --- 0.34363 0.34387 0.34403 0.34419 0.34450 Eigenvalues --- 0.34455 0.34510 0.34574 0.34659 0.35716 Eigenvalues --- 0.36550 0.36886 0.38088 0.38837 1.89049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.10550738D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55766 0.89872 -2.27767 0.47098 0.35030 Iteration 1 RMS(Cart)= 0.00948382 RMS(Int)= 0.00004817 Iteration 2 RMS(Cart)= 0.00022755 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47299 0.00007 -0.00031 -0.00012 -0.00044 4.47255 R2 4.36529 0.00001 -0.00011 -0.00007 -0.00018 4.36511 R3 3.86800 0.00000 0.00002 -0.00007 -0.00004 3.86795 R4 3.84236 -0.00001 0.00006 0.00019 0.00025 3.84261 R5 4.03067 0.00005 0.00014 -0.00001 0.00013 4.03079 R6 3.99537 -0.00001 0.00000 0.00003 0.00003 3.99539 R7 2.07910 0.00001 0.00003 0.00001 0.00004 2.07914 R8 2.08160 -0.00001 0.00006 0.00013 0.00017 2.08177 R9 2.08012 -0.00009 0.00003 0.00012 0.00013 2.08024 R10 4.53544 -0.00007 0.00687 -0.00019 0.00669 4.54213 R11 4.57149 -0.00005 -0.00594 -0.00233 -0.00825 4.56323 R12 2.76174 -0.00003 0.00001 -0.00003 -0.00001 2.76173 R13 2.75087 0.00000 0.00002 -0.00001 0.00000 2.75087 R14 2.06694 0.00000 0.00000 0.00000 -0.00001 2.06693 R15 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R16 2.87091 -0.00004 0.00004 -0.00009 -0.00005 2.87086 R17 2.06859 0.00001 0.00000 0.00001 0.00001 2.06860 R18 2.06894 0.00000 -0.00001 0.00000 -0.00001 2.06893 R19 2.06627 0.00000 0.00001 0.00000 0.00001 2.06628 R20 2.06969 0.00002 -0.00001 0.00003 0.00002 2.06971 R21 2.06605 0.00001 0.00001 0.00001 0.00001 2.06606 R22 2.87325 0.00001 -0.00003 0.00001 -0.00002 2.87323 R23 2.06712 -0.00001 0.00001 -0.00002 -0.00001 2.06711 R24 2.06963 0.00000 0.00000 0.00000 0.00000 2.06963 R25 2.06456 0.00000 -0.00002 0.00000 -0.00001 2.06455 R26 2.75264 -0.00003 -0.00014 -0.00008 -0.00022 2.75241 R27 2.76627 -0.00016 0.00010 0.00005 0.00015 2.76642 R28 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R29 2.06953 0.00001 0.00000 0.00002 0.00002 2.06955 R30 2.87270 0.00000 0.00002 0.00000 0.00003 2.87272 R31 2.06092 -0.00015 -0.00003 0.00000 -0.00004 2.06088 R32 2.06655 0.00000 -0.00001 0.00000 -0.00002 2.06653 R33 2.86954 -0.00001 -0.00004 0.00000 -0.00004 2.86951 R34 2.06883 0.00001 -0.00001 0.00001 0.00000 2.06882 R35 2.06667 0.00001 0.00000 0.00000 0.00000 2.06668 R36 2.06904 0.00000 0.00000 -0.00001 -0.00001 2.06903 R37 2.06972 0.00000 -0.00001 0.00000 -0.00001 2.06971 R38 2.06589 0.00001 -0.00001 0.00001 0.00001 2.06589 R39 2.06736 0.00001 0.00001 0.00000 0.00001 2.06737 R40 2.07820 0.00000 -0.00001 0.00004 0.00003 2.07824 R41 2.07749 -0.00001 -0.00001 -0.00003 -0.00004 2.07746 R42 2.07760 0.00000 0.00002 0.00000 0.00002 2.07762 A1 2.24346 -0.00003 0.00084 0.00023 0.00107 2.24452 A2 1.83965 0.00017 -0.00054 -0.00023 -0.00077 1.83889 A3 1.80036 -0.00023 -0.00048 -0.00046 -0.00094 1.79942 A4 1.80959 0.00003 0.00033 0.00014 0.00048 1.81007 A5 1.96076 -0.00005 -0.00080 0.00001 -0.00078 1.95998 A6 1.74668 0.00022 0.00074 0.00039 0.00112 1.74780 A7 2.56301 0.00008 -0.00077 -0.00007 -0.00084 2.56217 A8 1.91792 0.00015 -0.00072 -0.00007 -0.00079 1.91712 A9 1.99513 -0.00001 0.00060 0.00006 0.00068 1.99582 A10 2.01352 -0.00019 0.00005 -0.00014 -0.00007 2.01344 A11 1.83226 -0.00002 -0.00002 0.00002 0.00000 1.83226 A12 1.83629 0.00000 -0.00008 -0.00003 -0.00010 1.83619 A13 1.85361 0.00009 0.00012 0.00016 0.00024 1.85385 A14 1.61217 -0.00010 -0.00398 -0.00080 -0.00477 1.60740 A15 1.59493 -0.00009 0.00229 0.00025 0.00254 1.59746 A16 2.13343 0.00002 0.00014 0.00012 0.00027 2.13370 A17 2.12878 -0.00004 -0.00005 -0.00023 -0.00028 2.12851 A18 2.01092 0.00002 0.00003 0.00008 0.00012 2.01104 A19 1.88471 0.00001 -0.00005 0.00000 -0.00005 1.88466 A20 1.83773 0.00001 -0.00007 0.00007 0.00000 1.83773 A21 1.94809 -0.00003 0.00017 -0.00009 0.00009 1.94818 A22 1.90008 0.00000 -0.00003 0.00004 0.00000 1.90008 A23 1.95734 0.00001 -0.00013 0.00001 -0.00012 1.95722 A24 1.93118 0.00000 0.00011 -0.00002 0.00009 1.93127 A25 1.95933 0.00001 0.00001 0.00007 0.00007 1.95941 A26 1.90721 -0.00002 -0.00004 -0.00011 -0.00014 1.90706 A27 1.92828 0.00002 0.00012 0.00008 0.00019 1.92848 A28 1.87963 0.00000 -0.00002 0.00002 0.00000 1.87963 A29 1.90560 -0.00001 -0.00003 -0.00003 -0.00006 1.90555 A30 1.88157 0.00000 -0.00005 -0.00003 -0.00008 1.88149 A31 1.88439 0.00001 0.00003 0.00008 0.00010 1.88449 A32 1.83325 0.00000 0.00012 -0.00014 -0.00002 1.83323 A33 1.96729 0.00001 -0.00004 0.00009 0.00005 1.96734 A34 1.88090 0.00000 -0.00005 0.00003 -0.00003 1.88088 A35 1.95434 -0.00001 0.00000 0.00007 0.00007 1.95441 A36 1.93755 -0.00001 -0.00005 -0.00013 -0.00018 1.93737 A37 1.95349 0.00000 0.00000 0.00005 0.00006 1.95354 A38 1.90348 0.00000 0.00003 -0.00003 0.00000 1.90348 A39 1.93233 0.00000 -0.00008 -0.00001 -0.00009 1.93224 A40 1.87696 0.00000 0.00002 -0.00002 0.00000 1.87696 A41 1.90135 0.00000 0.00010 0.00002 0.00013 1.90148 A42 1.89456 0.00000 -0.00008 -0.00001 -0.00009 1.89447 A43 2.10390 0.00029 0.00074 -0.00016 0.00058 2.10448 A44 2.15730 -0.00074 -0.00076 0.00009 -0.00067 2.15663 A45 2.00421 0.00045 0.00014 0.00004 0.00018 2.00439 A46 1.83661 0.00000 -0.00003 0.00000 -0.00003 1.83659 A47 1.88068 -0.00001 0.00007 0.00004 0.00012 1.88080 A48 1.96109 0.00002 0.00006 0.00004 0.00010 1.96119 A49 1.88005 -0.00001 -0.00006 -0.00010 -0.00015 1.87989 A50 1.94176 -0.00001 -0.00009 -0.00001 -0.00010 1.94166 A51 1.95751 0.00001 0.00004 0.00002 0.00006 1.95757 A52 1.85443 -0.00046 -0.00039 0.00003 -0.00036 1.85407 A53 1.88142 0.00014 0.00009 -0.00004 0.00005 1.88147 A54 1.93948 0.00014 0.00008 -0.00007 0.00001 1.93949 A55 1.88483 0.00021 0.00023 0.00002 0.00024 1.88508 A56 1.94086 0.00007 -0.00008 -0.00001 -0.00009 1.94077 A57 1.95843 -0.00012 0.00006 0.00006 0.00012 1.95855 A58 0.74820 0.00002 -0.00005 0.00032 0.00029 0.74848 A59 2.44087 0.00014 -0.00592 -0.00112 -0.00712 2.43375 A60 2.56824 0.00010 0.00394 0.00154 0.00545 2.57369 A61 1.90797 0.00000 -0.00005 0.00000 -0.00005 1.90792 A62 1.92794 0.00000 -0.00002 -0.00002 -0.00004 1.92790 A63 1.95683 -0.00001 0.00007 0.00002 0.00009 1.95692 A64 1.88410 0.00000 -0.00001 0.00004 0.00003 1.88413 A65 1.88169 0.00000 0.00002 -0.00001 0.00001 1.88170 A66 1.90336 0.00000 -0.00002 -0.00002 -0.00004 1.90332 A67 1.90619 -0.00001 0.00002 -0.00007 -0.00005 1.90614 A68 1.93136 -0.00001 -0.00005 0.00003 -0.00002 1.93133 A69 1.94996 0.00001 0.00002 0.00004 0.00006 1.95003 A70 1.89695 0.00000 0.00005 0.00001 0.00006 1.89701 A71 1.87978 0.00000 -0.00003 -0.00001 -0.00004 1.87973 A72 1.89820 0.00000 0.00000 0.00000 0.00000 1.89819 A73 1.96486 0.00000 -0.00004 -0.00039 -0.00043 1.96443 A74 1.97014 0.00002 0.00014 0.00039 0.00053 1.97067 A75 1.96694 -0.00002 -0.00009 0.00002 -0.00007 1.96687 A76 1.85305 0.00000 0.00006 -0.00004 0.00002 1.85307 A77 1.84605 0.00000 0.00001 -0.00006 -0.00005 1.84600 A78 1.85298 0.00001 -0.00008 0.00008 0.00000 1.85297 D1 2.17145 0.00009 0.00453 0.00018 0.00470 2.17615 D2 -0.81100 0.00008 0.00344 0.00041 0.00384 -0.80716 D3 -0.22095 -0.00001 0.00362 -0.00005 0.00358 -0.21737 D4 3.07979 -0.00001 0.00253 0.00018 0.00272 3.08250 D5 -2.24807 -0.00004 0.00411 -0.00025 0.00387 -2.24421 D6 1.05266 -0.00004 0.00302 -0.00002 0.00301 1.05567 D7 2.95087 0.00027 -0.00034 -0.00129 -0.00163 2.94924 D8 -0.40274 0.00031 0.00035 -0.00144 -0.00109 -0.40384 D9 -0.85422 -0.00003 -0.00034 -0.00141 -0.00175 -0.85596 D10 2.07535 0.00000 0.00035 -0.00156 -0.00121 2.07414 D11 1.05584 0.00009 0.00014 -0.00105 -0.00091 1.05493 D12 -2.29778 0.00013 0.00082 -0.00120 -0.00037 -2.29816 D13 -0.41803 -0.00002 0.00346 -0.00091 0.00255 -0.41548 D14 1.63650 0.00005 0.00332 -0.00089 0.00244 1.63893 D15 -2.48983 0.00000 0.00405 -0.00073 0.00331 -2.48653 D16 -2.03281 0.00000 -0.01077 0.00461 -0.00615 -2.03897 D17 0.06491 0.00001 -0.01062 0.00456 -0.00606 0.05885 D18 2.16406 0.00002 -0.01069 0.00496 -0.00573 2.15833 D19 1.37592 -0.00029 0.00086 0.00022 0.00108 1.37700 D20 -2.80440 -0.00013 0.00031 0.00018 0.00050 -2.80390 D21 -0.86468 -0.00010 0.00026 0.00022 0.00048 -0.86419 D22 -1.37490 0.00018 0.00229 0.00024 0.00254 -1.37236 D23 2.79173 0.00011 0.00321 0.00044 0.00365 2.79538 D24 0.85483 0.00010 0.00322 0.00036 0.00360 0.85843 D25 0.51059 0.00001 0.00061 -0.00001 0.00060 0.51119 D26 2.77329 0.00012 0.00938 0.00313 0.01249 2.78578 D27 -0.51067 -0.00003 -0.00074 -0.00002 -0.00075 -0.51142 D28 -2.49609 -0.00027 0.01278 0.00249 0.01529 -2.48080 D29 -2.33059 0.00001 -0.00110 0.00094 -0.00016 -2.33075 D30 -0.30281 0.00002 -0.00119 0.00102 -0.00018 -0.30299 D31 1.79343 0.00001 -0.00101 0.00099 -0.00003 1.79341 D32 0.66185 0.00001 -0.00009 0.00070 0.00061 0.66247 D33 2.68963 0.00002 -0.00019 0.00078 0.00059 2.69022 D34 -1.49731 0.00001 -0.00001 0.00075 0.00075 -1.49656 D35 -2.52939 0.00000 0.00132 -0.00016 0.00116 -2.52824 D36 -0.52592 0.00001 0.00133 -0.00016 0.00116 -0.52476 D37 1.58589 0.00000 0.00133 -0.00036 0.00096 1.58685 D38 0.76091 -0.00001 0.00028 0.00005 0.00034 0.76125 D39 2.76438 0.00000 0.00030 0.00005 0.00034 2.76473 D40 -1.40699 -0.00001 0.00029 -0.00015 0.00014 -1.40685 D41 1.03564 0.00000 -0.00006 -0.00013 -0.00019 1.03545 D42 3.11976 0.00000 -0.00010 -0.00013 -0.00024 3.11953 D43 -1.09602 0.00000 -0.00012 -0.00019 -0.00031 -1.09633 D44 -1.08189 0.00001 -0.00003 -0.00007 -0.00010 -1.08199 D45 1.00223 0.00001 -0.00007 -0.00007 -0.00014 1.00208 D46 3.06963 0.00000 -0.00008 -0.00013 -0.00021 3.06942 D47 3.07605 0.00000 0.00003 -0.00011 -0.00008 3.07597 D48 -1.12302 0.00000 -0.00001 -0.00011 -0.00013 -1.12314 D49 0.94439 0.00000 -0.00003 -0.00017 -0.00020 0.94419 D50 1.09553 0.00000 -0.00037 0.00011 -0.00026 1.09527 D51 -3.11297 0.00000 -0.00033 0.00010 -0.00023 -3.11320 D52 -1.02949 0.00001 -0.00045 0.00006 -0.00040 -1.02988 D53 -1.03336 -0.00001 -0.00038 -0.00010 -0.00048 -1.03384 D54 1.04134 -0.00001 -0.00034 -0.00012 -0.00045 1.04088 D55 3.12482 -0.00001 -0.00046 -0.00016 -0.00062 3.12419 D56 -3.13646 0.00000 -0.00028 -0.00009 -0.00037 -3.13683 D57 -1.06177 0.00000 -0.00024 -0.00011 -0.00034 -1.06211 D58 1.02171 0.00000 -0.00036 -0.00015 -0.00051 1.02120 D59 -0.62993 -0.00006 0.00055 0.00006 0.00062 -0.62932 D60 -2.63239 -0.00005 0.00060 0.00015 0.00075 -2.63163 D61 1.48569 -0.00007 0.00046 0.00007 0.00053 1.48622 D62 2.70601 0.00004 0.00004 0.00019 0.00023 2.70624 D63 0.70356 0.00006 0.00009 0.00028 0.00037 0.70392 D64 -1.46155 0.00004 -0.00005 0.00020 0.00014 -1.46141 D65 -0.33082 0.00019 0.00063 0.00073 0.00136 -0.32946 D66 -2.34776 0.00011 0.00052 0.00071 0.00123 -2.34654 D67 1.78271 0.00008 0.00033 0.00071 0.00104 1.78375 D68 2.60972 0.00022 0.00136 0.00056 0.00192 2.61164 D69 0.59277 0.00014 0.00125 0.00055 0.00179 0.59456 D70 -1.55993 0.00010 0.00106 0.00054 0.00160 -1.55834 D71 -3.11869 0.00001 -0.00010 0.00005 -0.00005 -3.11874 D72 -1.03115 0.00000 -0.00006 0.00004 -0.00002 -1.03117 D73 1.08673 0.00001 -0.00009 0.00008 0.00000 1.08672 D74 -1.06447 0.00001 -0.00016 0.00007 -0.00009 -1.06456 D75 1.02307 0.00000 -0.00012 0.00005 -0.00006 1.02301 D76 3.14095 0.00001 -0.00014 0.00010 -0.00004 3.14091 D77 1.04267 -0.00001 -0.00027 -0.00005 -0.00032 1.04235 D78 3.13021 -0.00001 -0.00023 -0.00006 -0.00029 3.12992 D79 -1.03510 -0.00001 -0.00025 -0.00002 -0.00027 -1.03537 D80 -2.84049 -0.00023 -0.01515 -0.00355 -0.01872 -2.85921 D81 -1.53222 0.00007 -0.01995 -0.00310 -0.02302 -1.55525 D82 -0.82585 -0.00020 -0.01513 -0.00357 -0.01872 -0.84457 D83 0.48241 0.00010 -0.01993 -0.00312 -0.02302 0.45939 D84 1.33006 -0.00016 -0.01495 -0.00348 -0.01846 1.31159 D85 2.63832 0.00015 -0.01975 -0.00304 -0.02276 2.61555 D86 3.12927 0.00021 0.00016 0.00016 0.00032 3.12959 D87 -1.08315 0.00021 0.00011 0.00020 0.00031 -1.08284 D88 1.04365 0.00021 0.00012 0.00017 0.00029 1.04393 D89 -1.09194 -0.00023 -0.00033 0.00016 -0.00017 -1.09211 D90 0.97882 -0.00022 -0.00038 0.00020 -0.00019 0.97863 D91 3.10562 -0.00022 -0.00037 0.00016 -0.00021 3.10541 D92 1.02135 0.00001 -0.00006 0.00022 0.00016 1.02151 D93 3.09211 0.00001 -0.00011 0.00026 0.00015 3.09226 D94 -1.06428 0.00001 -0.00009 0.00022 0.00013 -1.06415 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.038438 0.001800 NO RMS Displacement 0.009578 0.001200 NO Predicted change in Energy=-1.672814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.488407 -0.295848 0.928339 2 12 0 3.835096 -0.449067 -0.253913 3 17 0 1.301867 -1.120963 -0.381516 4 17 0 -0.781228 -0.428585 3.215770 5 6 0 3.819779 1.541675 0.511868 6 1 0 4.811165 1.793580 0.917098 7 1 0 3.615331 2.317281 -0.243253 8 1 0 3.115409 1.723668 1.338027 9 8 0 -2.169061 -1.186012 0.171679 10 6 0 -3.084659 -1.960557 1.006887 11 1 0 -3.312397 -2.893345 0.483074 12 1 0 -2.521751 -2.192702 1.912282 13 6 0 -4.338762 -1.171801 1.343088 14 1 0 -4.890014 -0.867704 0.447587 15 1 0 -5.005377 -1.794121 1.948888 16 1 0 -4.086794 -0.283494 1.928754 17 6 0 -2.427735 -1.252769 -1.259297 18 1 0 -3.507954 -1.156509 -1.412322 19 1 0 -1.951066 -0.361244 -1.675594 20 6 0 -1.872844 -2.516032 -1.898068 21 1 0 -2.343218 -3.417861 -1.495579 22 1 0 -2.074362 -2.490853 -2.974276 23 1 0 -0.792681 -2.582307 -1.748272 24 8 0 -0.738755 1.596293 0.226960 25 6 0 -1.906968 2.378827 0.606899 26 1 0 -2.728457 1.659216 0.664395 27 1 0 -2.126833 3.070590 -0.213161 28 6 0 0.313221 2.352761 -0.454345 29 1 0 1.254684 1.867605 -0.194308 30 1 0 0.325399 3.361956 -0.033330 31 6 0 0.096117 2.360192 -1.957204 32 1 0 0.890491 2.942636 -2.434969 33 1 0 0.138867 1.342240 -2.354682 34 1 0 -0.862440 2.811649 -2.233113 35 6 0 -1.713814 3.101354 1.930376 36 1 0 -2.627640 3.652454 2.176891 37 1 0 -1.507691 2.387989 2.732725 38 1 0 -0.893038 3.823027 1.881804 39 6 0 4.995086 -2.037159 -1.030142 40 1 0 4.727420 -2.287408 -2.067056 41 1 0 6.072157 -1.817088 -1.036516 42 1 0 4.876276 -2.968358 -0.457867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.484849 0.000000 3 Cl 2.366773 2.623924 0.000000 4 Cl 2.309915 5.774908 4.214160 0.000000 5 C 4.702170 2.133004 3.771957 5.688786 0.000000 6 H 5.696604 2.711723 4.743009 6.441799 1.100233 7 H 5.004172 2.775085 4.146415 6.231722 1.101623 8 H 4.151358 2.788010 3.786514 4.831345 1.100817 9 O 2.046832 6.064166 3.515337 3.430199 6.589553 10 C 3.085118 7.194249 4.676985 3.540042 7.757702 11 H 3.862664 7.589749 5.017996 4.466485 8.398700 12 H 2.949693 6.938455 4.585868 2.800109 7.491444 13 C 3.970460 8.359708 5.898605 4.088442 8.638037 14 H 4.464559 8.763270 6.252275 4.973710 9.037131 15 H 4.867172 9.209531 6.757607 4.616613 9.543372 16 H 3.734886 8.218746 5.922530 3.550243 8.237275 17 C 3.076108 6.393730 3.833771 4.839059 7.069468 18 H 3.916261 7.467447 4.919167 5.420715 8.042287 19 H 2.987325 5.958906 3.582371 5.029761 6.458230 20 C 3.851552 6.289369 3.784829 5.630311 7.394506 21 H 4.366081 6.966134 4.450114 5.794169 8.161456 22 H 4.750127 6.818428 4.471904 6.651452 7.947036 23 H 3.533373 5.310381 2.896667 5.411134 6.587127 24 O 2.033422 5.033374 3.452226 3.610391 4.567755 25 C 3.044590 6.458272 4.849960 3.994379 5.788393 26 H 2.984924 6.954737 5.006679 3.828855 6.551067 27 H 3.914124 6.923456 5.417881 5.080595 6.182672 28 C 3.093469 4.504888 3.612406 4.733228 3.726577 29 H 2.996537 3.468292 2.994797 4.587599 2.680415 30 H 3.868671 5.185607 4.601226 5.113656 3.977607 31 C 3.965170 4.977258 4.006877 5.941942 4.542240 32 H 4.868364 4.993130 4.571513 6.789008 4.384890 33 H 3.722234 4.613472 3.363528 5.917122 4.669689 34 H 4.448732 6.051144 4.855725 6.340035 5.574130 35 C 3.747891 6.940246 5.680417 3.870714 5.921607 36 H 4.660932 8.031079 6.691187 4.598194 6.985478 37 H 3.390831 6.746426 5.468533 2.948588 5.833557 38 H 4.247111 6.720664 5.863724 4.457373 5.412203 39 C 6.077540 2.114271 3.860052 7.347182 4.070281 40 H 6.335894 2.731891 3.991999 7.855488 4.704947 41 H 7.015399 2.736493 4.865110 8.184056 4.330357 42 H 6.151723 2.733583 4.024313 7.207871 4.732543 6 7 8 9 10 6 H 0.000000 7 H 1.746624 0.000000 8 H 1.748616 1.761462 0.000000 9 O 7.626084 6.775280 6.144283 0.000000 10 C 8.743320 8.046901 7.219695 1.461442 0.000000 11 H 9.388711 8.698942 7.960178 2.078262 1.093773 12 H 8.405503 7.915179 6.888054 2.041449 1.091099 13 C 9.627882 8.829370 7.996776 2.465767 1.519192 14 H 10.070539 9.108364 8.461376 2.753368 2.183221 15 H 10.502414 9.799272 8.871029 3.401906 2.145746 16 H 9.193005 8.414534 7.499958 2.753099 2.160244 17 C 8.149761 7.091985 6.806740 1.455699 2.463352 18 H 9.128908 8.010939 7.728439 2.074263 2.584230 19 H 7.555996 6.341205 6.252834 2.034743 3.322430 20 C 8.436461 7.497959 7.302741 2.478013 3.196218 21 H 9.174165 8.364477 8.016311 2.791277 2.989282 22 H 8.994979 7.934057 7.955618 3.407141 4.141445 23 H 7.593133 6.760298 6.583299 2.744134 3.637394 24 O 5.596144 4.438355 4.013137 3.128906 4.331597 25 C 6.750707 5.587695 5.117426 3.600859 4.514111 26 H 7.545052 6.442090 5.882916 2.941261 3.653346 27 H 7.144512 5.791444 5.630406 4.274172 5.264825 28 C 4.735508 3.309041 3.385352 4.367670 5.682033 29 H 3.726829 2.403593 2.414759 4.602233 5.909957 30 H 4.846154 3.458188 3.514080 5.191181 6.406222 31 C 5.551066 3.914631 4.514402 4.715796 6.129604 32 H 5.284729 3.552385 4.546607 5.762048 7.189540 33 H 5.721767 4.182660 4.758296 4.254536 5.709617 34 H 6.568872 4.924873 5.455275 4.844747 6.181408 35 C 6.731446 5.808548 5.056708 4.656369 5.324940 36 H 7.770348 6.827479 6.116087 5.257559 5.751840 37 H 6.601346 5.925099 4.874377 4.446330 4.937125 38 H 6.130844 5.206585 4.557483 5.444560 6.246481 39 C 4.301177 4.635091 4.825477 7.313947 8.332924 40 H 5.056347 5.076038 5.502899 7.333925 8.401461 41 H 4.294605 4.874246 5.188234 8.353183 9.383143 42 H 4.956896 5.438200 5.323626 7.294508 8.157061 11 12 13 14 15 11 H 0.000000 12 H 1.777261 0.000000 13 C 2.181001 2.160498 0.000000 14 H 2.567754 3.083768 1.094658 0.000000 15 H 2.494612 2.515673 1.094829 1.767898 0.000000 16 H 3.082370 2.468746 1.093427 1.783346 1.768105 17 C 2.551465 3.309264 3.229704 3.020686 4.150874 18 H 2.578249 3.619294 2.877978 2.335114 3.734509 19 H 3.595081 4.068510 3.933260 3.660849 4.951649 20 C 2.807938 3.878710 4.288683 4.162018 5.013281 21 H 2.264838 3.625797 4.133402 4.094553 4.646286 22 H 3.694320 4.916045 5.050449 4.719285 5.771813 23 H 3.380032 4.067079 4.911285 4.954775 5.660127 24 O 5.181320 4.513964 4.676338 4.832485 5.715244 25 C 5.457688 4.793836 4.366069 4.411792 5.367920 26 H 4.593439 4.054285 3.326916 3.332366 4.331262 27 H 6.120362 5.689966 5.031146 4.856122 6.051933 28 C 6.445579 5.856554 6.106902 6.185348 7.159584 29 H 6.632023 5.931718 6.548910 6.756572 7.562400 30 H 7.254586 6.538034 6.648599 6.732149 7.676685 31 C 6.721055 6.523419 6.560111 6.408107 7.651217 32 H 7.761309 7.544116 7.651627 7.499471 8.741643 33 H 6.156643 6.146680 6.327959 6.166539 7.404101 34 H 6.776940 6.706798 6.382938 6.078252 7.474368 35 C 6.370759 5.355382 5.049268 5.295312 5.899187 36 H 6.795984 5.852100 5.186193 5.342346 5.947335 37 H 6.017507 4.762791 4.755856 5.221255 5.508018 38 H 7.274572 6.232385 6.091924 6.327381 6.961909 39 C 8.487470 8.073715 9.669632 10.063126 10.437574 40 H 8.456299 8.270102 9.750350 10.041615 10.540327 41 H 9.567515 9.093501 10.698886 11.102842 11.472791 42 H 8.242897 7.807051 9.559706 10.030604 10.238084 16 17 18 19 20 16 H 0.000000 17 C 3.722317 0.000000 18 H 3.501428 1.095243 0.000000 19 H 4.190311 1.093313 1.767954 0.000000 20 C 4.952814 1.520449 2.181247 2.167654 0.000000 21 H 4.958868 2.179586 2.545046 3.086924 1.093867 22 H 5.741256 2.144499 2.505067 2.497401 1.095202 23 H 5.445754 2.163370 3.085202 2.506044 1.092512 24 O 4.199889 3.630258 4.234812 2.986865 4.765828 25 C 3.686040 4.116112 4.374815 3.566470 5.498697 26 H 2.686598 3.502954 3.584505 3.187812 4.973026 27 H 4.436116 4.458293 4.605849 3.734580 5.840699 28 C 5.655893 4.600069 5.275801 3.739554 5.528866 29 H 6.137264 4.942787 5.771616 4.175980 5.648053 30 H 6.050332 5.511663 6.083809 4.662782 6.546774 31 C 6.291779 4.462106 5.064920 3.417086 5.259074 32 H 7.363651 5.476701 6.098780 4.423428 6.141770 33 H 6.232739 3.810693 4.520076 2.780438 4.375127 34 H 6.107168 4.462954 4.839289 3.400468 5.432987 35 C 4.133791 5.444455 5.702803 5.004887 6.799801 36 H 4.205043 5.992375 6.064942 5.604388 7.431367 37 H 3.799337 5.480679 5.809125 5.214225 6.754776 38 H 5.202479 6.163239 6.518039 5.593087 7.445207 39 C 9.711382 7.467667 8.557061 7.174561 6.939097 40 H 9.882942 7.274558 8.338406 6.961719 6.606384 41 H 10.693410 8.521517 9.610210 8.179243 8.022084 42 H 9.656142 7.545469 8.630707 7.408947 6.915880 21 22 23 24 25 21 H 0.000000 22 H 1.765834 0.000000 23 H 1.779373 1.775994 0.000000 24 O 5.539240 5.360646 4.622245 0.000000 25 C 6.181611 6.047034 5.603688 1.456514 0.000000 26 H 5.530878 5.557953 5.249639 2.038191 1.093613 27 H 6.617508 6.209361 6.007643 2.072201 1.095160 28 C 6.437461 5.959128 5.220360 1.463924 2.460926 29 H 6.524903 6.148734 5.138894 2.055451 3.301413 30 H 7.431393 6.975915 6.286922 2.077917 2.521884 31 C 6.288827 5.410920 5.026123 2.459903 3.253816 32 H 7.196891 6.213213 5.816323 3.398963 4.170925 33 H 5.436668 4.469327 4.078919 2.738546 3.745786 34 H 6.445421 5.489500 5.416151 2.746697 3.056803 35 C 7.391447 7.447039 6.832638 2.473373 1.520180 36 H 7.972282 8.036222 7.592511 3.405571 2.146245 37 H 7.230806 7.529547 6.730113 2.738047 2.163017 38 H 8.120357 8.052461 7.363140 2.778606 2.176959 39 C 7.481555 7.345923 5.857572 6.903565 8.355787 40 H 7.183205 6.865033 5.537157 7.086940 8.540427 41 H 8.578563 8.400872 6.943930 7.722440 9.163676 42 H 7.307529 7.407543 5.826771 7.268672 8.702787 26 27 28 29 30 26 H 0.000000 27 H 1.767493 0.000000 28 C 3.314270 2.554860 0.000000 29 H 4.079977 3.589176 1.090572 0.000000 30 H 3.565414 2.476019 1.093561 1.767079 0.000000 31 C 3.916933 2.913392 1.518477 2.166269 2.181144 32 H 4.934573 3.749273 2.145708 2.511750 2.502604 33 H 4.175744 3.564645 2.159359 2.487624 3.082648 34 H 3.633961 2.397070 2.181003 3.087096 2.559852 35 C 2.170707 2.183182 3.218099 3.853363 2.842964 36 H 2.504157 2.510323 4.154668 4.886790 3.699987 37 H 2.509854 3.086669 3.670746 4.058206 3.458307 38 H 3.087543 2.545052 3.012364 3.570242 2.316228 39 C 8.728560 8.802174 6.443818 5.471417 7.207638 40 H 8.867174 8.895271 6.604328 5.729853 7.445075 41 H 9.613980 9.580749 7.133857 6.123261 7.800905 42 H 8.972507 9.250530 7.009692 6.047473 7.807918 31 32 33 34 35 31 C 0.000000 32 H 1.094774 0.000000 33 H 1.093638 1.769930 0.000000 34 H 1.094884 1.769370 1.782290 0.000000 35 C 4.351833 5.085650 4.988851 4.259508 0.000000 36 H 5.116594 5.843829 5.790147 4.824004 1.095243 37 H 4.956652 5.723982 5.448527 5.025473 1.093224 38 H 4.225671 4.752956 5.016666 4.237495 1.094004 39 C 6.648010 6.604513 6.062805 7.698616 8.954235 40 H 6.562105 6.496979 5.857636 7.567991 9.300953 41 H 7.349176 7.173584 6.850026 8.422927 9.675479 42 H 7.313779 7.398328 6.679985 8.336236 9.272238 36 37 38 39 40 36 H 0.000000 37 H 1.778232 0.000000 38 H 1.767771 1.777976 0.000000 39 C 10.038063 8.719358 8.802909 0.000000 40 H 10.362912 9.152805 9.193501 1.099755 0.000000 41 H 10.767003 9.452193 9.425574 1.099343 1.758275 42 H 10.348229 8.923304 9.213140 1.099430 1.753665 41 42 41 H 0.000000 42 H 1.757950 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 0.479380 -0.074447 -0.584570 2 12 0 -3.996270 -0.323231 -0.441287 3 17 0 -1.545708 -1.143377 0.013776 4 17 0 1.265443 0.447046 -2.693090 5 6 0 -3.832956 1.800036 -0.562826 6 1 0 -4.714370 2.213684 -1.075192 7 1 0 -3.805480 2.310121 0.413202 8 1 0 -2.967049 2.174647 -1.129985 9 8 0 1.962750 -1.238323 0.212003 10 6 0 3.045751 -1.786578 -0.601840 11 1 0 3.162475 -2.842501 -0.341572 12 1 0 2.696145 -1.713879 -1.632853 13 6 0 4.335524 -1.005377 -0.417035 14 1 0 4.675237 -1.005820 0.623576 15 1 0 5.124069 -1.460993 -1.024705 16 1 0 4.209067 0.027379 -0.753198 17 6 0 1.903605 -1.732286 1.580053 18 1 0 2.923462 -1.745030 1.979160 19 1 0 1.339237 -0.975047 2.130882 20 6 0 1.234614 -3.093651 1.684456 21 1 0 1.789923 -3.864394 1.142116 22 1 0 1.196229 -3.393530 2.737104 23 1 0 0.213826 -3.053206 1.297236 24 8 0 0.552881 1.515245 0.681244 25 6 0 1.768438 2.307999 0.805326 26 1 0 2.589407 1.591502 0.712416 27 1 0 1.797579 2.718265 1.820317 28 6 0 -0.629458 2.098553 1.317562 29 1 0 -1.486905 1.763166 0.733055 30 1 0 -0.558970 3.185575 1.221172 31 6 0 -0.745550 1.656889 2.765743 32 1 0 -1.630462 2.118738 3.215362 33 1 0 -0.864422 0.571403 2.826017 34 1 0 0.125432 1.954521 3.358681 35 6 0 1.861907 3.393488 -0.254826 36 1 0 2.802282 3.940587 -0.128586 37 1 0 1.842515 2.956675 -1.256803 38 1 0 1.043562 4.114509 -0.169470 39 6 0 -5.282693 -2.001082 -0.432633 40 1 0 -5.245366 -2.556329 0.515927 41 1 0 -6.337228 -1.732657 -0.589031 42 1 0 -5.033144 -2.730944 -1.216069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636508 0.2106458 0.1861568 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 967.5980257209 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= 8697 LenP2D= 23335. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.44D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000083 0.000953 0.000355 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. Keep R1 ints in memory in canonical form, NReq=1511977838. 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) = -578.977420376 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8697 LenP2D= 23335. 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 -0.000050081 -0.000017559 -0.000006947 2 12 -0.000023816 -0.000019022 0.000008817 3 17 0.000050695 0.000037779 0.000001632 4 17 0.000018007 0.000008499 0.000010931 5 6 0.000007862 -0.000006824 -0.000019426 6 1 0.000005515 0.000002117 -0.000006837 7 1 -0.000034397 -0.000017180 -0.000019720 8 1 -0.000001513 -0.000025140 0.000015271 9 8 0.000004859 -0.000042786 0.000036066 10 6 -0.000006143 -0.000005067 -0.000008274 11 1 0.000009832 -0.000004469 0.000003294 12 1 -0.000004502 0.000016187 0.000010124 13 6 0.000028225 -0.000008514 -0.000013295 14 1 -0.000004853 0.000006372 0.000001941 15 1 -0.000000700 0.000000393 0.000006863 16 1 -0.000014373 0.000013322 -0.000004962 17 6 0.000006368 0.000027423 0.000023270 18 1 -0.000004095 -0.000006119 -0.000007118 19 1 0.000002815 -0.000002512 -0.000006686 20 6 0.000006213 -0.000011254 -0.000009658 21 1 0.000002722 -0.000001690 0.000006072 22 1 -0.000004694 -0.000003622 0.000001989 23 1 -0.000003142 -0.000005522 0.000007574 24 8 0.000003445 0.000048203 -0.000012835 25 6 0.000021928 -0.000027618 0.000006377 26 1 -0.000011810 0.000002602 -0.000010990 27 1 -0.000005991 0.000000605 -0.000007397 28 6 0.000013785 -0.000072426 -0.000085605 29 1 0.000020253 0.000121274 0.000092805 30 1 -0.000006727 0.000001821 0.000000234 31 6 -0.000009770 -0.000009987 0.000006401 32 1 0.000002945 -0.000002272 -0.000004630 33 1 -0.000001231 -0.000006692 -0.000002077 34 1 -0.000001043 -0.000001959 -0.000001909 35 6 -0.000002678 0.000004462 -0.000002585 36 1 -0.000006226 -0.000000569 -0.000002030 37 1 -0.000002515 0.000002965 0.000001470 38 1 0.000001408 0.000002754 -0.000009180 39 6 0.000006237 0.000012936 -0.000013635 40 1 0.000009745 -0.000011545 0.000001779 41 1 -0.000004048 -0.000000469 0.000003753 42 1 -0.000018510 0.000001101 0.000009133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121274 RMS 0.000022054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202808 RMS 0.000032069 Search for a local minimum. Step number 50 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -2.82D-06 DEPred=-1.67D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 4.8665D-01 1.7802D-01 Trust test= 1.68D+00 RLast= 5.93D-02 DXMaxT set to 2.89D-01 ITU= 1 0 0 1 0 1 1 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00012 0.00027 0.00250 0.00269 0.00396 Eigenvalues --- 0.00446 0.00495 0.00506 0.00542 0.00632 Eigenvalues --- 0.00681 0.00830 0.01021 0.01036 0.01086 Eigenvalues --- 0.01204 0.01847 0.02136 0.03085 0.03837 Eigenvalues --- 0.04396 0.04487 0.04851 0.05088 0.05203 Eigenvalues --- 0.05362 0.05403 0.05468 0.05478 0.05506 Eigenvalues --- 0.05538 0.05604 0.05633 0.05827 0.05849 Eigenvalues --- 0.05872 0.05875 0.07000 0.07750 0.07993 Eigenvalues --- 0.08343 0.08819 0.09288 0.09503 0.09744 Eigenvalues --- 0.09971 0.10178 0.10872 0.11145 0.11488 Eigenvalues --- 0.11723 0.12820 0.12843 0.13011 0.13107 Eigenvalues --- 0.13367 0.13820 0.14237 0.14411 0.15055 Eigenvalues --- 0.15225 0.15754 0.15889 0.15975 0.15998 Eigenvalues --- 0.16005 0.16018 0.16025 0.16042 0.16061 Eigenvalues --- 0.16112 0.16117 0.16209 0.16342 0.16864 Eigenvalues --- 0.17348 0.20131 0.21899 0.22192 0.22357 Eigenvalues --- 0.23306 0.23997 0.24269 0.25160 0.27898 Eigenvalues --- 0.30361 0.30439 0.30666 0.30763 0.31102 Eigenvalues --- 0.31790 0.33640 0.33674 0.33739 0.33760 Eigenvalues --- 0.34182 0.34198 0.34224 0.34251 0.34255 Eigenvalues --- 0.34269 0.34275 0.34287 0.34298 0.34324 Eigenvalues --- 0.34369 0.34386 0.34402 0.34418 0.34451 Eigenvalues --- 0.34456 0.34511 0.34572 0.34650 0.35424 Eigenvalues --- 0.36590 0.36877 0.37922 0.38652 1.98402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-3.54844507D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36554 0.36935 0.71223 -1.77994 0.33282 Iteration 1 RMS(Cart)= 0.01616080 RMS(Int)= 0.00012715 Iteration 2 RMS(Cart)= 0.00059565 RMS(Int)= 0.00001899 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47255 0.00003 -0.00021 -0.00011 -0.00032 4.47223 R2 4.36511 0.00001 -0.00021 -0.00008 -0.00030 4.36481 R3 3.86795 -0.00001 0.00035 -0.00020 0.00015 3.86810 R4 3.84261 0.00000 0.00003 0.00019 0.00022 3.84283 R5 4.03079 0.00002 0.00020 0.00004 0.00023 4.03103 R6 3.99539 0.00000 -0.00001 0.00004 0.00003 3.99543 R7 2.07914 0.00000 -0.00001 0.00003 0.00002 2.07916 R8 2.08177 -0.00002 0.00003 0.00012 0.00020 2.08197 R9 2.08024 -0.00003 0.00001 0.00011 0.00017 2.08041 R10 4.54213 -0.00003 0.00936 0.00095 0.01028 4.55241 R11 4.56323 0.00000 -0.01176 -0.00582 -0.01760 4.54564 R12 2.76173 -0.00002 0.00004 -0.00004 0.00000 2.76173 R13 2.75087 0.00000 0.00014 -0.00001 0.00013 2.75101 R14 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R15 2.06188 0.00000 0.00000 0.00001 0.00001 2.06189 R16 2.87086 -0.00001 0.00012 -0.00006 0.00006 2.87091 R17 2.06860 0.00000 -0.00002 0.00000 -0.00002 2.06858 R18 2.06893 0.00000 -0.00002 0.00001 -0.00001 2.06892 R19 2.06628 0.00000 0.00004 0.00002 0.00006 2.06633 R20 2.06971 0.00001 -0.00004 0.00001 -0.00002 2.06969 R21 2.06606 0.00000 0.00000 0.00001 0.00000 2.06607 R22 2.87323 0.00001 -0.00008 0.00004 -0.00004 2.87319 R23 2.06711 0.00000 0.00000 -0.00001 -0.00001 2.06709 R24 2.06963 0.00000 0.00000 0.00000 0.00000 2.06964 R25 2.06455 0.00000 -0.00002 -0.00001 -0.00003 2.06452 R26 2.75241 -0.00001 -0.00016 -0.00016 -0.00032 2.75209 R27 2.76642 -0.00004 0.00007 0.00008 0.00015 2.76657 R28 2.06663 0.00001 -0.00002 0.00002 0.00000 2.06663 R29 2.06955 0.00000 0.00000 0.00002 0.00002 2.06957 R30 2.87272 0.00000 0.00002 0.00003 0.00005 2.87277 R31 2.06088 -0.00003 -0.00006 0.00000 -0.00006 2.06083 R32 2.06653 0.00000 -0.00001 0.00000 -0.00001 2.06652 R33 2.86951 -0.00001 -0.00003 -0.00001 -0.00004 2.86946 R34 2.06882 0.00000 -0.00002 0.00001 -0.00001 2.06881 R35 2.06668 0.00000 -0.00001 0.00001 0.00000 2.06667 R36 2.06903 0.00000 -0.00001 -0.00001 -0.00002 2.06901 R37 2.06971 0.00000 -0.00001 0.00001 0.00000 2.06971 R38 2.06589 0.00000 -0.00001 0.00002 0.00001 2.06590 R39 2.06737 0.00000 0.00000 -0.00001 -0.00001 2.06736 R40 2.07824 0.00000 0.00002 0.00006 0.00009 2.07832 R41 2.07746 0.00000 -0.00002 -0.00004 -0.00006 2.07739 R42 2.07762 0.00000 0.00000 -0.00001 -0.00001 2.07761 A1 2.24452 -0.00001 0.00124 0.00014 0.00138 2.24590 A2 1.83889 0.00004 -0.00035 -0.00025 -0.00059 1.83829 A3 1.79942 -0.00008 -0.00077 -0.00085 -0.00162 1.79780 A4 1.81007 0.00003 0.00064 0.00041 0.00105 1.81112 A5 1.95998 -0.00002 -0.00094 0.00017 -0.00077 1.95920 A6 1.74780 0.00008 0.00001 0.00054 0.00055 1.74835 A7 2.56217 0.00004 -0.00005 -0.00056 -0.00061 2.56156 A8 1.91712 0.00004 -0.00001 -0.00049 -0.00049 1.91663 A9 1.99582 -0.00001 0.00075 0.00017 0.00091 1.99673 A10 2.01344 -0.00004 -0.00080 0.00018 -0.00063 2.01281 A11 1.83226 0.00000 0.00013 -0.00006 0.00006 1.83232 A12 1.83619 0.00000 -0.00002 -0.00006 -0.00007 1.83612 A13 1.85385 0.00001 -0.00004 0.00023 0.00023 1.85408 A14 1.60740 -0.00001 -0.00561 -0.00224 -0.00787 1.59953 A15 1.59746 -0.00002 0.00471 0.00106 0.00574 1.60320 A16 2.13370 0.00004 0.00037 0.00020 0.00058 2.13428 A17 2.12851 -0.00003 -0.00040 -0.00040 -0.00079 2.12772 A18 2.01104 0.00000 0.00000 0.00017 0.00018 2.01122 A19 1.88466 0.00001 0.00002 0.00002 0.00004 1.88470 A20 1.83773 0.00001 -0.00021 -0.00009 -0.00030 1.83742 A21 1.94818 -0.00002 0.00029 0.00007 0.00035 1.94853 A22 1.90008 0.00000 -0.00004 0.00004 0.00001 1.90009 A23 1.95722 0.00000 -0.00035 0.00002 -0.00033 1.95689 A24 1.93127 0.00001 0.00029 -0.00006 0.00023 1.93150 A25 1.95941 0.00000 0.00002 0.00018 0.00020 1.95961 A26 1.90706 0.00000 -0.00009 -0.00015 -0.00024 1.90682 A27 1.92848 0.00002 0.00041 0.00017 0.00058 1.92906 A28 1.87963 0.00000 -0.00006 -0.00002 -0.00008 1.87955 A29 1.90555 -0.00002 -0.00022 -0.00011 -0.00033 1.90522 A30 1.88149 -0.00001 -0.00008 -0.00008 -0.00016 1.88133 A31 1.88449 0.00000 -0.00003 0.00009 0.00006 1.88455 A32 1.83323 0.00000 0.00002 -0.00011 -0.00009 1.83313 A33 1.96734 0.00001 0.00006 0.00013 0.00020 1.96754 A34 1.88088 0.00000 -0.00006 0.00002 -0.00004 1.88084 A35 1.95441 -0.00001 0.00004 -0.00002 0.00001 1.95442 A36 1.93737 0.00000 -0.00003 -0.00012 -0.00015 1.93722 A37 1.95354 0.00000 0.00008 0.00005 0.00012 1.95367 A38 1.90348 0.00000 -0.00004 -0.00005 -0.00009 1.90339 A39 1.93224 0.00000 -0.00007 0.00001 -0.00006 1.93218 A40 1.87696 0.00000 0.00000 -0.00002 -0.00003 1.87693 A41 1.90148 0.00000 0.00024 0.00002 0.00027 1.90174 A42 1.89447 0.00000 -0.00022 0.00000 -0.00022 1.89424 A43 2.10448 0.00006 0.00099 -0.00047 0.00052 2.10500 A44 2.15663 -0.00020 -0.00122 0.00034 -0.00088 2.15575 A45 2.00439 0.00014 0.00032 0.00014 0.00045 2.00484 A46 1.83659 0.00000 -0.00020 0.00002 -0.00018 1.83641 A47 1.88080 0.00000 0.00010 0.00008 0.00018 1.88098 A48 1.96119 0.00001 0.00007 0.00007 0.00014 1.96133 A49 1.87989 0.00000 0.00000 -0.00016 -0.00016 1.87973 A50 1.94166 0.00000 -0.00005 0.00000 -0.00005 1.94161 A51 1.95757 0.00000 0.00007 -0.00002 0.00005 1.95762 A52 1.85407 -0.00010 -0.00069 0.00009 -0.00060 1.85347 A53 1.88147 0.00004 0.00021 -0.00006 0.00015 1.88162 A54 1.93949 0.00002 0.00019 -0.00009 0.00011 1.93960 A55 1.88508 0.00006 0.00028 0.00009 0.00037 1.88544 A56 1.94077 0.00001 -0.00010 -0.00010 -0.00020 1.94057 A57 1.95855 -0.00002 0.00008 0.00008 0.00016 1.95871 A58 0.74848 0.00000 0.00021 0.00054 0.00078 0.74927 A59 2.43375 0.00005 -0.00964 -0.00236 -0.01181 2.42194 A60 2.57369 0.00007 0.00599 0.00242 0.00852 2.58221 A61 1.90792 0.00000 -0.00008 -0.00003 -0.00011 1.90781 A62 1.92790 0.00000 -0.00004 -0.00003 -0.00007 1.92783 A63 1.95692 0.00000 0.00010 0.00007 0.00017 1.95709 A64 1.88413 0.00000 0.00003 0.00003 0.00006 1.88418 A65 1.88170 0.00000 0.00003 -0.00001 0.00001 1.88171 A66 1.90332 0.00000 -0.00004 -0.00002 -0.00006 1.90326 A67 1.90614 0.00000 0.00003 -0.00006 -0.00003 1.90611 A68 1.93133 0.00000 -0.00002 0.00005 0.00003 1.93136 A69 1.95003 -0.00001 -0.00001 0.00001 0.00001 1.95003 A70 1.89701 0.00000 0.00011 -0.00002 0.00010 1.89711 A71 1.87973 0.00000 -0.00008 0.00001 -0.00007 1.87966 A72 1.89819 0.00000 -0.00003 0.00000 -0.00003 1.89816 A73 1.96443 0.00002 -0.00075 -0.00032 -0.00106 1.96337 A74 1.97067 0.00000 0.00067 0.00038 0.00105 1.97172 A75 1.96687 -0.00003 0.00005 -0.00004 0.00001 1.96689 A76 1.85307 0.00000 0.00003 -0.00010 -0.00007 1.85300 A77 1.84600 0.00000 0.00006 -0.00010 -0.00003 1.84597 A78 1.85297 0.00001 -0.00007 0.00016 0.00009 1.85306 D1 2.17615 0.00004 0.00864 0.00082 0.00945 2.18560 D2 -0.80716 0.00003 0.00877 0.00095 0.00972 -0.79744 D3 -0.21737 0.00001 0.00692 0.00053 0.00745 -0.20992 D4 3.08250 0.00000 0.00705 0.00067 0.00772 3.09022 D5 -2.24421 -0.00001 0.00773 0.00002 0.00775 -2.23645 D6 1.05567 -0.00002 0.00785 0.00016 0.00802 1.06369 D7 2.94924 0.00008 -0.00161 -0.00200 -0.00362 2.94563 D8 -0.40384 0.00009 -0.00106 -0.00191 -0.00298 -0.40682 D9 -0.85596 -0.00003 -0.00146 -0.00246 -0.00392 -0.85989 D10 2.07414 -0.00001 -0.00091 -0.00238 -0.00329 2.07086 D11 1.05493 0.00003 -0.00105 -0.00167 -0.00272 1.05220 D12 -2.29816 0.00005 -0.00050 -0.00159 -0.00208 -2.30024 D13 -0.41548 0.00000 0.00403 -0.00125 0.00278 -0.41270 D14 1.63893 0.00002 0.00467 -0.00156 0.00310 1.64203 D15 -2.48653 0.00000 0.00459 -0.00094 0.00367 -2.48286 D16 -2.03897 0.00000 -0.00971 0.00991 0.00019 -2.03877 D17 0.05885 0.00001 -0.00974 0.00983 0.00009 0.05894 D18 2.15833 0.00001 -0.00930 0.01029 0.00099 2.15932 D19 1.37700 -0.00007 0.00174 0.00111 0.00287 1.37987 D20 -2.80390 -0.00003 0.00225 0.00056 0.00282 -2.80108 D21 -0.86419 -0.00002 0.00227 0.00056 0.00286 -0.86134 D22 -1.37236 0.00004 0.00311 0.00074 0.00385 -1.36851 D23 2.79538 0.00002 0.00361 0.00129 0.00491 2.80029 D24 0.85843 0.00001 0.00349 0.00129 0.00478 0.86320 D25 0.51119 0.00000 0.00023 0.00011 0.00033 0.51152 D26 2.78578 0.00008 0.01401 0.00529 0.01931 2.80509 D27 -0.51142 0.00000 -0.00043 -0.00017 -0.00058 -0.51200 D28 -2.48080 -0.00006 0.02087 0.00493 0.02578 -2.45502 D29 -2.33075 0.00001 0.00200 0.00227 0.00427 -2.32648 D30 -0.30299 0.00002 0.00187 0.00228 0.00414 -0.29885 D31 1.79341 0.00002 0.00224 0.00219 0.00443 1.79784 D32 0.66247 0.00001 0.00184 0.00209 0.00393 0.66640 D33 2.69022 0.00002 0.00170 0.00210 0.00381 2.69403 D34 -1.49656 0.00002 0.00208 0.00201 0.00410 -1.49247 D35 -2.52824 0.00000 0.00062 0.00043 0.00105 -2.52719 D36 -0.52476 0.00001 0.00054 0.00044 0.00099 -0.52377 D37 1.58685 0.00001 0.00055 0.00030 0.00085 1.58770 D38 0.76125 0.00000 0.00070 0.00056 0.00125 0.76250 D39 2.76473 0.00000 0.00062 0.00057 0.00119 2.76592 D40 -1.40685 0.00000 0.00063 0.00043 0.00106 -1.40579 D41 1.03545 0.00000 0.00049 0.00020 0.00069 1.03615 D42 3.11953 0.00000 0.00038 0.00019 0.00056 3.12009 D43 -1.09633 0.00000 0.00047 0.00010 0.00056 -1.09576 D44 -1.08199 0.00001 0.00051 0.00012 0.00063 -1.08136 D45 1.00208 0.00000 0.00040 0.00010 0.00050 1.00259 D46 3.06942 0.00001 0.00049 0.00001 0.00050 3.06991 D47 3.07597 0.00000 0.00060 0.00009 0.00069 3.07666 D48 -1.12314 0.00000 0.00048 0.00008 0.00056 -1.12258 D49 0.94419 0.00000 0.00057 -0.00001 0.00056 0.94475 D50 1.09527 0.00000 -0.00038 -0.00007 -0.00045 1.09482 D51 -3.11320 0.00000 -0.00037 -0.00010 -0.00047 -3.11366 D52 -1.02988 0.00000 -0.00070 -0.00013 -0.00083 -1.03072 D53 -1.03384 0.00000 -0.00042 -0.00027 -0.00069 -1.03453 D54 1.04088 -0.00001 -0.00040 -0.00031 -0.00071 1.04018 D55 3.12419 0.00000 -0.00073 -0.00034 -0.00107 3.12312 D56 -3.13683 0.00000 -0.00034 -0.00020 -0.00054 -3.13738 D57 -1.06211 0.00000 -0.00033 -0.00023 -0.00056 -1.06267 D58 1.02120 0.00001 -0.00066 -0.00026 -0.00093 1.02027 D59 -0.62932 -0.00002 0.00116 0.00033 0.00149 -0.62783 D60 -2.63163 -0.00001 0.00122 0.00046 0.00168 -2.62996 D61 1.48622 -0.00002 0.00101 0.00038 0.00139 1.48761 D62 2.70624 0.00001 0.00085 0.00021 0.00106 2.70730 D63 0.70392 0.00001 0.00090 0.00034 0.00125 0.70517 D64 -1.46141 0.00001 0.00069 0.00027 0.00096 -1.46045 D65 -0.32946 0.00006 0.00147 0.00108 0.00255 -0.32690 D66 -2.34654 0.00003 0.00139 0.00097 0.00235 -2.34418 D67 1.78375 0.00002 0.00102 0.00096 0.00198 1.78574 D68 2.61164 0.00007 0.00208 0.00109 0.00318 2.61482 D69 0.59456 0.00004 0.00200 0.00098 0.00298 0.59754 D70 -1.55834 0.00003 0.00163 0.00098 0.00261 -1.55573 D71 -3.11874 0.00000 -0.00041 0.00023 -0.00018 -3.11892 D72 -1.03117 0.00000 -0.00027 0.00021 -0.00006 -1.03123 D73 1.08672 0.00000 -0.00033 0.00025 -0.00008 1.08665 D74 -1.06456 0.00001 -0.00066 0.00031 -0.00035 -1.06490 D75 1.02301 0.00000 -0.00051 0.00028 -0.00023 1.02278 D76 3.14091 0.00000 -0.00057 0.00033 -0.00025 3.14066 D77 1.04235 0.00000 -0.00065 0.00009 -0.00055 1.04180 D78 3.12992 0.00000 -0.00050 0.00007 -0.00044 3.12948 D79 -1.03537 0.00000 -0.00056 0.00011 -0.00045 -1.03583 D80 -2.85921 -0.00009 -0.02282 -0.00808 -0.03085 -2.89005 D81 -1.55525 0.00002 -0.03017 -0.00817 -0.03840 -1.59365 D82 -0.84457 -0.00007 -0.02279 -0.00806 -0.03080 -0.87537 D83 0.45939 0.00004 -0.03014 -0.00816 -0.03835 0.42104 D84 1.31159 -0.00006 -0.02256 -0.00797 -0.03048 1.28111 D85 2.61555 0.00006 -0.02991 -0.00807 -0.03803 2.57752 D86 3.12959 0.00005 0.00029 0.00035 0.00064 3.13023 D87 -1.08284 0.00005 0.00025 0.00035 0.00060 -1.08225 D88 1.04393 0.00005 0.00024 0.00034 0.00059 1.04452 D89 -1.09211 -0.00006 -0.00052 0.00034 -0.00018 -1.09230 D90 0.97863 -0.00006 -0.00056 0.00034 -0.00022 0.97841 D91 3.10541 -0.00006 -0.00057 0.00033 -0.00023 3.10518 D92 1.02151 0.00001 -0.00017 0.00043 0.00026 1.02177 D93 3.09226 0.00001 -0.00021 0.00043 0.00022 3.09248 D94 -1.06415 0.00001 -0.00022 0.00043 0.00021 -1.06394 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.063291 0.001800 NO RMS Displacement 0.016370 0.001200 NO Predicted change in Energy=-2.219300D-06 Optimization stopped. -- Number of steps exceeded, NStep= 50 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3666 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3098 -DE/DX = 0.0 ! ! R3 R(1,9) 2.0469 -DE/DX = 0.0 ! ! R4 R(1,24) 2.0335 -DE/DX = 0.0 ! ! R5 R(2,5) 2.1331 -DE/DX = 0.0 ! ! R6 R(2,39) 2.1143 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R8 R(5,7) 1.1017 -DE/DX = 0.0 ! ! R9 R(5,8) 1.1009 -DE/DX = 0.0 ! ! R10 R(7,29) 2.409 -DE/DX = 0.0 ! ! R11 R(8,29) 2.4054 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4614 -DE/DX = 0.0 ! ! R13 R(9,17) 1.4558 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0938 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R16 R(10,13) 1.5192 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0946 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0935 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0952 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0933 -DE/DX = 0.0 ! ! R22 R(17,20) 1.5204 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0939 -DE/DX = 0.0 ! ! R24 R(20,22) 1.0952 -DE/DX = 0.0 ! ! R25 R(20,23) 1.0925 -DE/DX = 0.0 ! ! R26 R(24,25) 1.4563 -DE/DX = 0.0 ! ! R27 R(24,28) 1.464 -DE/DX = 0.0 ! ! R28 R(25,26) 1.0936 -DE/DX = 0.0 ! ! R29 R(25,27) 1.0952 -DE/DX = 0.0 ! ! R30 R(25,35) 1.5202 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0905 -DE/DX = 0.0 ! ! R32 R(28,30) 1.0936 -DE/DX = 0.0 ! ! R33 R(28,31) 1.5185 -DE/DX = 0.0 ! ! R34 R(31,32) 1.0948 -DE/DX = 0.0 ! ! R35 R(31,33) 1.0936 -DE/DX = 0.0 ! ! R36 R(31,34) 1.0949 -DE/DX = 0.0 ! ! R37 R(35,36) 1.0952 -DE/DX = 0.0 ! ! R38 R(35,37) 1.0932 -DE/DX = 0.0 ! ! R39 R(35,38) 1.094 -DE/DX = 0.0 ! ! R40 R(39,40) 1.0998 -DE/DX = 0.0 ! ! R41 R(39,41) 1.0993 -DE/DX = 0.0 ! ! R42 R(39,42) 1.0994 -DE/DX = 0.0 ! ! A1 A(3,1,4) 128.6809 -DE/DX = 0.0 ! ! A2 A(3,1,9) 105.3263 -DE/DX = 0.0 ! ! A3 A(3,1,24) 103.0066 -DE/DX = -0.0001 ! ! A4 A(4,1,9) 103.7695 -DE/DX = 0.0 ! ! A5 A(4,1,24) 112.2542 -DE/DX = 0.0 ! ! A6 A(9,1,24) 100.1731 -DE/DX = 0.0001 ! ! A7 A(5,2,39) 146.7664 -DE/DX = 0.0 ! ! A8 A(2,5,6) 109.8148 -DE/DX = 0.0 ! ! A9 A(2,5,7) 114.4039 -DE/DX = 0.0 ! ! A10 A(2,5,8) 115.3255 -DE/DX = 0.0 ! ! A11 A(6,5,7) 104.9844 -DE/DX = 0.0 ! ! A12 A(6,5,8) 105.2017 -DE/DX = 0.0 ! ! A13 A(7,5,8) 106.2309 -DE/DX = 0.0 ! ! A14 A(5,7,29) 91.6465 -DE/DX = 0.0 ! ! A15 A(5,8,29) 91.8567 -DE/DX = 0.0 ! ! A16 A(1,9,10) 122.2852 -DE/DX = 0.0 ! ! A17 A(1,9,17) 121.9091 -DE/DX = 0.0 ! ! A18 A(10,9,17) 115.2341 -DE/DX = 0.0 ! ! A19 A(9,10,11) 107.9851 -DE/DX = 0.0 ! ! A20 A(9,10,12) 105.2766 -DE/DX = 0.0 ! ! A21 A(9,10,13) 111.6428 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.867 -DE/DX = 0.0 ! ! A23 A(11,10,13) 112.1215 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.6669 -DE/DX = 0.0 ! ! A25 A(10,13,14) 112.2775 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.2528 -DE/DX = 0.0 ! ! A27 A(10,13,16) 110.5268 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.6903 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.1608 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.792 -DE/DX = 0.0 ! ! A31 A(9,17,18) 107.977 -DE/DX = 0.0 ! ! A32 A(9,17,19) 105.0309 -DE/DX = 0.0 ! ! A33 A(9,17,20) 112.7317 -DE/DX = 0.0 ! ! A34 A(18,17,19) 107.7641 -DE/DX = 0.0 ! ! A35 A(18,17,20) 111.9801 -DE/DX = 0.0 ! ! A36 A(19,17,20) 110.9946 -DE/DX = 0.0 ! ! A37 A(17,20,21) 111.9368 -DE/DX = 0.0 ! ! A38 A(17,20,22) 109.0561 -DE/DX = 0.0 ! ! A39 A(17,20,23) 110.7059 -DE/DX = 0.0 ! ! A40 A(21,20,22) 107.5402 -DE/DX = 0.0 ! ! A41 A(21,20,23) 108.9618 -DE/DX = 0.0 ! ! A42 A(22,20,23) 108.5322 -DE/DX = 0.0 ! ! A43 A(1,24,25) 120.6078 -DE/DX = 0.0001 ! ! A44 A(1,24,28) 123.5153 -DE/DX = -0.0002 ! ! A45 A(25,24,28) 114.8692 -DE/DX = 0.0001 ! ! A46 A(24,25,26) 105.2183 -DE/DX = 0.0 ! ! A47 A(24,25,27) 107.7721 -DE/DX = 0.0 ! ! A48 A(24,25,35) 112.3757 -DE/DX = 0.0 ! ! A49 A(26,25,27) 107.7009 -DE/DX = 0.0 ! ! A50 A(26,25,35) 111.2459 -DE/DX = 0.0 ! ! A51 A(27,25,35) 112.1634 -DE/DX = 0.0 ! ! A52 A(24,28,29) 106.1958 -DE/DX = -0.0001 ! ! A53 A(24,28,30) 107.8088 -DE/DX = 0.0 ! ! A54 A(24,28,31) 111.1307 -DE/DX = 0.0 ! ! A55 A(29,28,30) 108.028 -DE/DX = 0.0001 ! ! A56 A(29,28,31) 111.1863 -DE/DX = 0.0 ! ! A57 A(30,28,31) 112.226 -DE/DX = 0.0 ! ! A58 A(7,29,8) 42.9298 -DE/DX = 0.0 ! ! A59 A(7,29,28) 138.7672 -DE/DX = 0.0 ! ! A60 A(8,29,28) 147.9499 -DE/DX = 0.0001 ! ! A61 A(28,31,32) 109.3097 -DE/DX = 0.0 ! ! A62 A(28,31,33) 110.4567 -DE/DX = 0.0 ! ! A63 A(28,31,34) 112.1328 -DE/DX = 0.0 ! ! A64 A(32,31,33) 107.9558 -DE/DX = 0.0 ! ! A65 A(32,31,34) 107.814 -DE/DX = 0.0 ! ! A66 A(33,31,34) 109.0488 -DE/DX = 0.0 ! ! A67 A(25,35,36) 109.212 -DE/DX = 0.0 ! ! A68 A(25,35,37) 110.6588 -DE/DX = 0.0 ! ! A69 A(25,35,38) 111.7286 -DE/DX = 0.0 ! ! A70 A(36,35,37) 108.6965 -DE/DX = 0.0 ! ! A71 A(36,35,38) 107.6969 -DE/DX = 0.0 ! ! A72 A(37,35,38) 108.7567 -DE/DX = 0.0 ! ! A73 A(2,39,40) 112.4926 -DE/DX = 0.0 ! ! A74 A(2,39,41) 112.9711 -DE/DX = 0.0 ! ! A75 A(2,39,42) 112.6943 -DE/DX = 0.0 ! ! A76 A(40,39,41) 106.1691 -DE/DX = 0.0 ! ! A77 A(40,39,42) 105.7662 -DE/DX = 0.0 ! ! A78 A(41,39,42) 106.1727 -DE/DX = 0.0 ! ! D1 D(3,1,9,10) 125.2259 -DE/DX = 0.0 ! ! D2 D(3,1,9,17) -45.6899 -DE/DX = 0.0 ! ! D3 D(4,1,9,10) -12.0276 -DE/DX = 0.0 ! ! D4 D(4,1,9,17) 177.0566 -DE/DX = 0.0 ! ! D5 D(24,1,9,10) -128.1394 -DE/DX = 0.0 ! ! D6 D(24,1,9,17) 60.9448 -DE/DX = 0.0 ! ! D7 D(3,1,24,25) 168.772 -DE/DX = 0.0001 ! ! D8 D(3,1,24,28) -23.3088 -DE/DX = 0.0001 ! ! D9 D(4,1,24,25) -49.2679 -DE/DX = 0.0 ! ! D10 D(4,1,24,28) 118.6513 -DE/DX = 0.0 ! ! D11 D(9,1,24,25) 60.2868 -DE/DX = 0.0 ! ! D12 D(9,1,24,28) -131.794 -DE/DX = 0.0 ! ! D13 D(39,2,5,6) -23.6457 -DE/DX = 0.0 ! ! D14 D(39,2,5,7) 94.0817 -DE/DX = 0.0 ! ! D15 D(39,2,5,8) -142.2574 -DE/DX = 0.0 ! ! D16 D(5,2,39,40) -116.8131 -DE/DX = 0.0 ! ! D17 D(5,2,39,41) 3.3771 -DE/DX = 0.0 ! ! D18 D(5,2,39,42) 123.72 -DE/DX = 0.0 ! ! D19 D(2,5,7,29) 79.0606 -DE/DX = -0.0001 ! ! D20 D(6,5,7,29) -160.49 -DE/DX = 0.0 ! ! D21 D(8,5,7,29) -49.3509 -DE/DX = 0.0 ! ! D22 D(2,5,8,29) -78.4096 -DE/DX = 0.0 ! ! D23 D(6,5,8,29) 160.4449 -DE/DX = 0.0 ! ! D24 D(7,5,8,29) 49.458 -DE/DX = 0.0 ! ! D25 D(5,7,29,8) 29.308 -DE/DX = 0.0 ! ! D26 D(5,7,29,28) 160.7199 -DE/DX = 0.0001 ! ! D27 D(5,8,29,7) -29.3357 -DE/DX = 0.0 ! ! D28 D(5,8,29,28) -140.662 -DE/DX = -0.0001 ! ! D29 D(1,9,10,11) -133.2973 -DE/DX = 0.0 ! ! D30 D(1,9,10,12) -17.1229 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) 103.0086 -DE/DX = 0.0 ! ! D32 D(17,9,10,11) 38.182 -DE/DX = 0.0 ! ! D33 D(17,9,10,12) 154.3564 -DE/DX = 0.0 ! ! D34 D(17,9,10,13) -85.512 -DE/DX = 0.0 ! ! D35 D(1,9,17,18) -144.7972 -DE/DX = 0.0 ! ! D36 D(1,9,17,19) -30.0098 -DE/DX = 0.0 ! ! D37 D(1,9,17,20) 90.9687 -DE/DX = 0.0 ! ! D38 D(10,9,17,18) 43.6882 -DE/DX = 0.0 ! ! D39 D(10,9,17,19) 158.4756 -DE/DX = 0.0 ! ! D40 D(10,9,17,20) -80.5458 -DE/DX = 0.0 ! ! D41 D(9,10,13,14) 59.3668 -DE/DX = 0.0 ! ! D42 D(9,10,13,15) 178.7681 -DE/DX = 0.0 ! ! D43 D(9,10,13,16) -62.7827 -DE/DX = 0.0 ! ! D44 D(11,10,13,14) -61.9574 -DE/DX = 0.0 ! ! D45 D(11,10,13,15) 57.4439 -DE/DX = 0.0 ! ! D46 D(11,10,13,16) 175.8931 -DE/DX = 0.0 ! ! D47 D(12,10,13,14) 176.2795 -DE/DX = 0.0 ! ! D48 D(12,10,13,15) -64.3193 -DE/DX = 0.0 ! ! D49 D(12,10,13,16) 54.13 -DE/DX = 0.0 ! ! D50 D(9,17,20,21) 62.7285 -DE/DX = 0.0 ! ! D51 D(9,17,20,22) -178.3997 -DE/DX = 0.0 ! ! D52 D(9,17,20,23) -59.0557 -DE/DX = 0.0 ! ! D53 D(18,17,20,21) -59.2741 -DE/DX = 0.0 ! ! D54 D(18,17,20,22) 59.5977 -DE/DX = 0.0 ! ! D55 D(18,17,20,23) 178.9417 -DE/DX = 0.0 ! ! D56 D(19,17,20,21) -179.7584 -DE/DX = 0.0 ! ! D57 D(19,17,20,22) -60.8865 -DE/DX = 0.0 ! ! D58 D(19,17,20,23) 58.4574 -DE/DX = 0.0 ! ! D59 D(1,24,25,26) -35.9718 -DE/DX = 0.0 ! ! D60 D(1,24,25,27) -150.6855 -DE/DX = 0.0 ! ! D61 D(1,24,25,35) 85.2336 -DE/DX = 0.0 ! ! D62 D(28,24,25,26) 155.1169 -DE/DX = 0.0 ! ! D63 D(28,24,25,27) 40.4032 -DE/DX = 0.0 ! ! D64 D(28,24,25,35) -83.6777 -DE/DX = 0.0 ! ! D65 D(1,24,28,29) -18.7303 -DE/DX = 0.0001 ! ! D66 D(1,24,28,30) -134.3117 -DE/DX = 0.0 ! ! D67 D(1,24,28,31) 102.3152 -DE/DX = 0.0 ! ! D68 D(25,24,28,29) 149.818 -DE/DX = 0.0001 ! ! D69 D(25,24,28,30) 34.2367 -DE/DX = 0.0 ! ! D70 D(25,24,28,31) -89.1365 -DE/DX = 0.0 ! ! D71 D(24,25,35,36) -178.7007 -DE/DX = 0.0 ! ! D72 D(24,25,35,37) -59.0851 -DE/DX = 0.0 ! ! D73 D(24,25,35,38) 62.2602 -DE/DX = 0.0 ! ! D74 D(26,25,35,36) -61.0145 -DE/DX = 0.0 ! ! D75 D(26,25,35,37) 58.601 -DE/DX = 0.0 ! ! D76 D(26,25,35,38) 179.9464 -DE/DX = 0.0 ! ! D77 D(27,25,35,36) 59.6907 -DE/DX = 0.0 ! ! D78 D(27,25,35,37) 179.3063 -DE/DX = 0.0 ! ! D79 D(27,25,35,38) -59.3484 -DE/DX = 0.0 ! ! D80 D(24,28,29,7) -165.5879 -DE/DX = -0.0001 ! ! D81 D(24,28,29,8) -91.3092 -DE/DX = 0.0 ! ! D82 D(30,28,29,7) -50.1551 -DE/DX = -0.0001 ! ! D83 D(30,28,29,8) 24.1236 -DE/DX = 0.0 ! ! D84 D(31,28,29,7) 73.4024 -DE/DX = -0.0001 ! ! D85 D(31,28,29,8) 147.6811 -DE/DX = 0.0001 ! ! D86 D(24,28,31,32) 179.3491 -DE/DX = 0.0001 ! ! D87 D(24,28,31,33) -62.0081 -DE/DX = 0.0001 ! ! D88 D(24,28,31,34) 59.8467 -DE/DX = 0.0001 ! ! D89 D(29,28,31,32) -62.5839 -DE/DX = -0.0001 ! ! D90 D(29,28,31,33) 56.0588 -DE/DX = -0.0001 ! ! D91 D(29,28,31,34) 177.9136 -DE/DX = -0.0001 ! ! D92 D(30,28,31,32) 58.5432 -DE/DX = 0.0 ! ! D93 D(30,28,31,33) 177.186 -DE/DX = 0.0 ! ! D94 D(30,28,31,34) -60.9592 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.488407 -0.295848 0.928339 2 12 0 3.835096 -0.449067 -0.253913 3 17 0 1.301867 -1.120963 -0.381516 4 17 0 -0.781228 -0.428585 3.215770 5 6 0 3.819779 1.541675 0.511868 6 1 0 4.811165 1.793580 0.917098 7 1 0 3.615331 2.317281 -0.243253 8 1 0 3.115409 1.723668 1.338027 9 8 0 -2.169061 -1.186012 0.171679 10 6 0 -3.084659 -1.960557 1.006887 11 1 0 -3.312397 -2.893345 0.483074 12 1 0 -2.521751 -2.192702 1.912282 13 6 0 -4.338762 -1.171801 1.343088 14 1 0 -4.890014 -0.867704 0.447587 15 1 0 -5.005377 -1.794121 1.948888 16 1 0 -4.086794 -0.283494 1.928754 17 6 0 -2.427735 -1.252769 -1.259297 18 1 0 -3.507954 -1.156509 -1.412322 19 1 0 -1.951066 -0.361244 -1.675594 20 6 0 -1.872844 -2.516032 -1.898068 21 1 0 -2.343218 -3.417861 -1.495579 22 1 0 -2.074362 -2.490853 -2.974276 23 1 0 -0.792681 -2.582307 -1.748272 24 8 0 -0.738755 1.596293 0.226960 25 6 0 -1.906968 2.378827 0.606899 26 1 0 -2.728457 1.659216 0.664395 27 1 0 -2.126833 3.070590 -0.213161 28 6 0 0.313221 2.352761 -0.454345 29 1 0 1.254684 1.867605 -0.194308 30 1 0 0.325399 3.361956 -0.033330 31 6 0 0.096117 2.360192 -1.957204 32 1 0 0.890491 2.942636 -2.434969 33 1 0 0.138867 1.342240 -2.354682 34 1 0 -0.862440 2.811649 -2.233113 35 6 0 -1.713814 3.101354 1.930376 36 1 0 -2.627640 3.652454 2.176891 37 1 0 -1.507691 2.387989 2.732725 38 1 0 -0.893038 3.823027 1.881804 39 6 0 4.995086 -2.037159 -1.030142 40 1 0 4.727420 -2.287408 -2.067056 41 1 0 6.072157 -1.817088 -1.036516 42 1 0 4.876276 -2.968358 -0.457867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 4.484849 0.000000 3 Cl 2.366773 2.623924 0.000000 4 Cl 2.309915 5.774908 4.214160 0.000000 5 C 4.702170 2.133004 3.771957 5.688786 0.000000 6 H 5.696604 2.711723 4.743009 6.441799 1.100233 7 H 5.004172 2.775085 4.146415 6.231722 1.101623 8 H 4.151358 2.788010 3.786514 4.831345 1.100817 9 O 2.046832 6.064166 3.515337 3.430199 6.589553 10 C 3.085118 7.194249 4.676985 3.540042 7.757702 11 H 3.862664 7.589749 5.017996 4.466485 8.398700 12 H 2.949693 6.938455 4.585868 2.800109 7.491444 13 C 3.970460 8.359708 5.898605 4.088442 8.638037 14 H 4.464559 8.763270 6.252275 4.973710 9.037131 15 H 4.867172 9.209531 6.757607 4.616613 9.543372 16 H 3.734886 8.218746 5.922530 3.550243 8.237275 17 C 3.076108 6.393730 3.833771 4.839059 7.069468 18 H 3.916261 7.467447 4.919167 5.420715 8.042287 19 H 2.987325 5.958906 3.582371 5.029761 6.458230 20 C 3.851552 6.289369 3.784829 5.630311 7.394506 21 H 4.366081 6.966134 4.450114 5.794169 8.161456 22 H 4.750127 6.818428 4.471904 6.651452 7.947036 23 H 3.533373 5.310381 2.896667 5.411134 6.587127 24 O 2.033422 5.033374 3.452226 3.610391 4.567755 25 C 3.044590 6.458272 4.849960 3.994379 5.788393 26 H 2.984924 6.954737 5.006679 3.828855 6.551067 27 H 3.914124 6.923456 5.417881 5.080595 6.182672 28 C 3.093469 4.504888 3.612406 4.733228 3.726577 29 H 2.996537 3.468292 2.994797 4.587599 2.680415 30 H 3.868671 5.185607 4.601226 5.113656 3.977607 31 C 3.965170 4.977258 4.006877 5.941942 4.542240 32 H 4.868364 4.993130 4.571513 6.789008 4.384890 33 H 3.722234 4.613472 3.363528 5.917122 4.669689 34 H 4.448732 6.051144 4.855725 6.340035 5.574130 35 C 3.747891 6.940246 5.680417 3.870714 5.921607 36 H 4.660932 8.031079 6.691187 4.598194 6.985478 37 H 3.390831 6.746426 5.468533 2.948588 5.833557 38 H 4.247111 6.720664 5.863724 4.457373 5.412203 39 C 6.077540 2.114271 3.860052 7.347182 4.070281 40 H 6.335894 2.731891 3.991999 7.855488 4.704947 41 H 7.015399 2.736493 4.865110 8.184056 4.330357 42 H 6.151723 2.733583 4.024313 7.207871 4.732543 6 7 8 9 10 6 H 0.000000 7 H 1.746624 0.000000 8 H 1.748616 1.761462 0.000000 9 O 7.626084 6.775280 6.144283 0.000000 10 C 8.743320 8.046901 7.219695 1.461442 0.000000 11 H 9.388711 8.698942 7.960178 2.078262 1.093773 12 H 8.405503 7.915179 6.888054 2.041449 1.091099 13 C 9.627882 8.829370 7.996776 2.465767 1.519192 14 H 10.070539 9.108364 8.461376 2.753368 2.183221 15 H 10.502414 9.799272 8.871029 3.401906 2.145746 16 H 9.193005 8.414534 7.499958 2.753099 2.160244 17 C 8.149761 7.091985 6.806740 1.455699 2.463352 18 H 9.128908 8.010939 7.728439 2.074263 2.584230 19 H 7.555996 6.341205 6.252834 2.034743 3.322430 20 C 8.436461 7.497959 7.302741 2.478013 3.196218 21 H 9.174165 8.364477 8.016311 2.791277 2.989282 22 H 8.994979 7.934057 7.955618 3.407141 4.141445 23 H 7.593133 6.760298 6.583299 2.744134 3.637394 24 O 5.596144 4.438355 4.013137 3.128906 4.331597 25 C 6.750707 5.587695 5.117426 3.600859 4.514111 26 H 7.545052 6.442090 5.882916 2.941261 3.653346 27 H 7.144512 5.791444 5.630406 4.274172 5.264825 28 C 4.735508 3.309041 3.385352 4.367670 5.682033 29 H 3.726829 2.403593 2.414759 4.602233 5.909957 30 H 4.846154 3.458188 3.514080 5.191181 6.406222 31 C 5.551066 3.914631 4.514402 4.715796 6.129604 32 H 5.284729 3.552385 4.546607 5.762048 7.189540 33 H 5.721767 4.182660 4.758296 4.254536 5.709617 34 H 6.568872 4.924873 5.455275 4.844747 6.181408 35 C 6.731446 5.808548 5.056708 4.656369 5.324940 36 H 7.770348 6.827479 6.116087 5.257559 5.751840 37 H 6.601346 5.925099 4.874377 4.446330 4.937125 38 H 6.130844 5.206585 4.557483 5.444560 6.246481 39 C 4.301177 4.635091 4.825477 7.313947 8.332924 40 H 5.056347 5.076038 5.502899 7.333925 8.401461 41 H 4.294605 4.874246 5.188234 8.353183 9.383143 42 H 4.956896 5.438200 5.323626 7.294508 8.157061 11 12 13 14 15 11 H 0.000000 12 H 1.777261 0.000000 13 C 2.181001 2.160498 0.000000 14 H 2.567754 3.083768 1.094658 0.000000 15 H 2.494612 2.515673 1.094829 1.767898 0.000000 16 H 3.082370 2.468746 1.093427 1.783346 1.768105 17 C 2.551465 3.309264 3.229704 3.020686 4.150874 18 H 2.578249 3.619294 2.877978 2.335114 3.734509 19 H 3.595081 4.068510 3.933260 3.660849 4.951649 20 C 2.807938 3.878710 4.288683 4.162018 5.013281 21 H 2.264838 3.625797 4.133402 4.094553 4.646286 22 H 3.694320 4.916045 5.050449 4.719285 5.771813 23 H 3.380032 4.067079 4.911285 4.954775 5.660127 24 O 5.181320 4.513964 4.676338 4.832485 5.715244 25 C 5.457688 4.793836 4.366069 4.411792 5.367920 26 H 4.593439 4.054285 3.326916 3.332366 4.331262 27 H 6.120362 5.689966 5.031146 4.856122 6.051933 28 C 6.445579 5.856554 6.106902 6.185348 7.159584 29 H 6.632023 5.931718 6.548910 6.756572 7.562400 30 H 7.254586 6.538034 6.648599 6.732149 7.676685 31 C 6.721055 6.523419 6.560111 6.408107 7.651217 32 H 7.761309 7.544116 7.651627 7.499471 8.741643 33 H 6.156643 6.146680 6.327959 6.166539 7.404101 34 H 6.776940 6.706798 6.382938 6.078252 7.474368 35 C 6.370759 5.355382 5.049268 5.295312 5.899187 36 H 6.795984 5.852100 5.186193 5.342346 5.947335 37 H 6.017507 4.762791 4.755856 5.221255 5.508018 38 H 7.274572 6.232385 6.091924 6.327381 6.961909 39 C 8.487470 8.073715 9.669632 10.063126 10.437574 40 H 8.456299 8.270102 9.750350 10.041615 10.540327 41 H 9.567515 9.093501 10.698886 11.102842 11.472791 42 H 8.242897 7.807051 9.559706 10.030604 10.238084 16 17 18 19 20 16 H 0.000000 17 C 3.722317 0.000000 18 H 3.501428 1.095243 0.000000 19 H 4.190311 1.093313 1.767954 0.000000 20 C 4.952814 1.520449 2.181247 2.167654 0.000000 21 H 4.958868 2.179586 2.545046 3.086924 1.093867 22 H 5.741256 2.144499 2.505067 2.497401 1.095202 23 H 5.445754 2.163370 3.085202 2.506044 1.092512 24 O 4.199889 3.630258 4.234812 2.986865 4.765828 25 C 3.686040 4.116112 4.374815 3.566470 5.498697 26 H 2.686598 3.502954 3.584505 3.187812 4.973026 27 H 4.436116 4.458293 4.605849 3.734580 5.840699 28 C 5.655893 4.600069 5.275801 3.739554 5.528866 29 H 6.137264 4.942787 5.771616 4.175980 5.648053 30 H 6.050332 5.511663 6.083809 4.662782 6.546774 31 C 6.291779 4.462106 5.064920 3.417086 5.259074 32 H 7.363651 5.476701 6.098780 4.423428 6.141770 33 H 6.232739 3.810693 4.520076 2.780438 4.375127 34 H 6.107168 4.462954 4.839289 3.400468 5.432987 35 C 4.133791 5.444455 5.702803 5.004887 6.799801 36 H 4.205043 5.992375 6.064942 5.604388 7.431367 37 H 3.799337 5.480679 5.809125 5.214225 6.754776 38 H 5.202479 6.163239 6.518039 5.593087 7.445207 39 C 9.711382 7.467667 8.557061 7.174561 6.939097 40 H 9.882942 7.274558 8.338406 6.961719 6.606384 41 H 10.693410 8.521517 9.610210 8.179243 8.022084 42 H 9.656142 7.545469 8.630707 7.408947 6.915880 21 22 23 24 25 21 H 0.000000 22 H 1.765834 0.000000 23 H 1.779373 1.775994 0.000000 24 O 5.539240 5.360646 4.622245 0.000000 25 C 6.181611 6.047034 5.603688 1.456514 0.000000 26 H 5.530878 5.557953 5.249639 2.038191 1.093613 27 H 6.617508 6.209361 6.007643 2.072201 1.095160 28 C 6.437461 5.959128 5.220360 1.463924 2.460926 29 H 6.524903 6.148734 5.138894 2.055451 3.301413 30 H 7.431393 6.975915 6.286922 2.077917 2.521884 31 C 6.288827 5.410920 5.026123 2.459903 3.253816 32 H 7.196891 6.213213 5.816323 3.398963 4.170925 33 H 5.436668 4.469327 4.078919 2.738546 3.745786 34 H 6.445421 5.489500 5.416151 2.746697 3.056803 35 C 7.391447 7.447039 6.832638 2.473373 1.520180 36 H 7.972282 8.036222 7.592511 3.405571 2.146245 37 H 7.230806 7.529547 6.730113 2.738047 2.163017 38 H 8.120357 8.052461 7.363140 2.778606 2.176959 39 C 7.481555 7.345923 5.857572 6.903565 8.355787 40 H 7.183205 6.865033 5.537157 7.086940 8.540427 41 H 8.578563 8.400872 6.943930 7.722440 9.163676 42 H 7.307529 7.407543 5.826771 7.268672 8.702787 26 27 28 29 30 26 H 0.000000 27 H 1.767493 0.000000 28 C 3.314270 2.554860 0.000000 29 H 4.079977 3.589176 1.090572 0.000000 30 H 3.565414 2.476019 1.093561 1.767079 0.000000 31 C 3.916933 2.913392 1.518477 2.166269 2.181144 32 H 4.934573 3.749273 2.145708 2.511750 2.502604 33 H 4.175744 3.564645 2.159359 2.487624 3.082648 34 H 3.633961 2.397070 2.181003 3.087096 2.559852 35 C 2.170707 2.183182 3.218099 3.853363 2.842964 36 H 2.504157 2.510323 4.154668 4.886790 3.699987 37 H 2.509854 3.086669 3.670746 4.058206 3.458307 38 H 3.087543 2.545052 3.012364 3.570242 2.316228 39 C 8.728560 8.802174 6.443818 5.471417 7.207638 40 H 8.867174 8.895271 6.604328 5.729853 7.445075 41 H 9.613980 9.580749 7.133857 6.123261 7.800905 42 H 8.972507 9.250530 7.009692 6.047473 7.807918 31 32 33 34 35 31 C 0.000000 32 H 1.094774 0.000000 33 H 1.093638 1.769930 0.000000 34 H 1.094884 1.769370 1.782290 0.000000 35 C 4.351833 5.085650 4.988851 4.259508 0.000000 36 H 5.116594 5.843829 5.790147 4.824004 1.095243 37 H 4.956652 5.723982 5.448527 5.025473 1.093224 38 H 4.225671 4.752956 5.016666 4.237495 1.094004 39 C 6.648010 6.604513 6.062805 7.698616 8.954235 40 H 6.562105 6.496979 5.857636 7.567991 9.300953 41 H 7.349176 7.173584 6.850026 8.422927 9.675479 42 H 7.313779 7.398328 6.679985 8.336236 9.272238 36 37 38 39 40 36 H 0.000000 37 H 1.778232 0.000000 38 H 1.767771 1.777976 0.000000 39 C 10.038063 8.719358 8.802909 0.000000 40 H 10.362912 9.152805 9.193501 1.099755 0.000000 41 H 10.767003 9.452193 9.425574 1.099343 1.758275 42 H 10.348229 8.923304 9.213140 1.099430 1.753665 41 42 41 H 0.000000 42 H 1.757950 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 0.479380 -0.074447 -0.584570 2 12 0 -3.996270 -0.323231 -0.441287 3 17 0 -1.545708 -1.143377 0.013776 4 17 0 1.265443 0.447046 -2.693090 5 6 0 -3.832956 1.800036 -0.562826 6 1 0 -4.714370 2.213684 -1.075192 7 1 0 -3.805480 2.310121 0.413202 8 1 0 -2.967049 2.174647 -1.129985 9 8 0 1.962750 -1.238323 0.212003 10 6 0 3.045751 -1.786578 -0.601840 11 1 0 3.162475 -2.842501 -0.341572 12 1 0 2.696145 -1.713879 -1.632853 13 6 0 4.335524 -1.005377 -0.417035 14 1 0 4.675237 -1.005820 0.623576 15 1 0 5.124069 -1.460993 -1.024705 16 1 0 4.209067 0.027379 -0.753198 17 6 0 1.903605 -1.732286 1.580053 18 1 0 2.923462 -1.745030 1.979160 19 1 0 1.339237 -0.975047 2.130882 20 6 0 1.234614 -3.093651 1.684456 21 1 0 1.789923 -3.864394 1.142116 22 1 0 1.196229 -3.393530 2.737104 23 1 0 0.213826 -3.053206 1.297236 24 8 0 0.552881 1.515245 0.681244 25 6 0 1.768438 2.307999 0.805326 26 1 0 2.589407 1.591502 0.712416 27 1 0 1.797579 2.718265 1.820317 28 6 0 -0.629458 2.098553 1.317562 29 1 0 -1.486905 1.763166 0.733055 30 1 0 -0.558970 3.185575 1.221172 31 6 0 -0.745550 1.656889 2.765743 32 1 0 -1.630462 2.118738 3.215362 33 1 0 -0.864422 0.571403 2.826017 34 1 0 0.125432 1.954521 3.358681 35 6 0 1.861907 3.393488 -0.254826 36 1 0 2.802282 3.940587 -0.128586 37 1 0 1.842515 2.956675 -1.256803 38 1 0 1.043562 4.114509 -0.169470 39 6 0 -5.282693 -2.001082 -0.432633 40 1 0 -5.245366 -2.556329 0.515927 41 1 0 -6.337228 -1.732657 -0.589031 42 1 0 -5.033144 -2.730944 -1.216069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636508 0.2106458 0.1861568 ********************************************************************** 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 -- -19.22246 -19.22154 -10.27868 -10.27805 -10.27067 Alpha occ. eigenvalues -- -10.26705 -10.20736 -10.20429 -10.20178 -10.19985 Alpha occ. eigenvalues -- -10.09551 -10.08272 -1.08897 -1.08629 -0.81177 Alpha occ. eigenvalues -- -0.80979 -0.77185 -0.76919 -0.76683 -0.73332 Alpha occ. eigenvalues -- -0.68435 -0.68043 -0.62992 -0.62909 -0.61102 Alpha occ. eigenvalues -- -0.59661 -0.54913 -0.54063 -0.53860 -0.53704 Alpha occ. eigenvalues -- -0.47941 -0.47457 -0.46409 -0.46027 -0.45620 Alpha occ. eigenvalues -- -0.44995 -0.42190 -0.41697 -0.41543 -0.41250 Alpha occ. eigenvalues -- -0.40707 -0.40492 -0.39010 -0.38659 -0.37370 Alpha occ. eigenvalues -- -0.37070 -0.35041 -0.33253 -0.33007 -0.32503 Alpha occ. eigenvalues -- -0.32356 -0.31676 -0.31595 -0.31240 -0.30385 Alpha occ. eigenvalues -- -0.29924 -0.27111 -0.27081 -0.21793 -0.18202 Alpha virt. eigenvalues -- 0.00317 0.03244 0.03663 0.04368 0.04744 Alpha virt. eigenvalues -- 0.05383 0.06229 0.06856 0.07738 0.07861 Alpha virt. eigenvalues -- 0.08883 0.10298 0.10713 0.10872 0.12090 Alpha virt. eigenvalues -- 0.12264 0.12967 0.13504 0.13891 0.14183 Alpha virt. eigenvalues -- 0.14371 0.14902 0.15389 0.15832 0.17535 Alpha virt. eigenvalues -- 0.17772 0.18418 0.19051 0.19113 0.19740 Alpha virt. eigenvalues -- 0.20179 0.20867 0.21161 0.21162 0.21494 Alpha virt. eigenvalues -- 0.22001 0.22244 0.22625 0.23013 0.24018 Alpha virt. eigenvalues -- 0.25067 0.25828 0.27716 0.28497 0.30650 Alpha virt. eigenvalues -- 0.32115 0.33473 0.43745 0.45144 0.47104 Alpha virt. eigenvalues -- 0.48426 0.48772 0.49812 0.51620 0.51852 Alpha virt. eigenvalues -- 0.52631 0.52935 0.53796 0.55104 0.55587 Alpha virt. eigenvalues -- 0.56568 0.57340 0.58054 0.58789 0.59481 Alpha virt. eigenvalues -- 0.60934 0.64183 0.64645 0.65455 0.65741 Alpha virt. eigenvalues -- 0.65993 0.67114 0.69220 0.69804 0.71833 Alpha virt. eigenvalues -- 0.72187 0.73834 0.74346 0.76984 0.78437 Alpha virt. eigenvalues -- 0.79734 0.80463 0.81632 0.82475 0.82635 Alpha virt. eigenvalues -- 0.83139 0.83951 0.84532 0.85860 0.86394 Alpha virt. eigenvalues -- 0.87644 0.88147 0.88644 0.89382 0.90773 Alpha virt. eigenvalues -- 0.91574 0.91989 0.92903 0.93158 0.93606 Alpha virt. eigenvalues -- 0.93878 0.94159 0.95777 0.96131 0.96671 Alpha virt. eigenvalues -- 0.97574 1.00031 1.00936 1.01486 1.02857 Alpha virt. eigenvalues -- 1.03225 1.05082 1.06622 1.07203 1.09492 Alpha virt. eigenvalues -- 1.10091 1.11082 1.14553 1.17002 1.20292 Alpha virt. eigenvalues -- 1.23434 1.24581 1.24935 1.28206 1.33280 Alpha virt. eigenvalues -- 1.36677 1.37347 1.38502 1.46196 1.47486 Alpha virt. eigenvalues -- 1.47992 1.49889 1.50903 1.53563 1.55518 Alpha virt. eigenvalues -- 1.57443 1.58492 1.58689 1.59934 1.60408 Alpha virt. eigenvalues -- 1.62044 1.62920 1.63548 1.63959 1.65279 Alpha virt. eigenvalues -- 1.66367 1.74555 1.75335 1.77847 1.81703 Alpha virt. eigenvalues -- 1.82816 1.83359 1.84608 1.88004 1.89495 Alpha virt. eigenvalues -- 1.89756 1.90380 1.91069 1.94134 1.94811 Alpha virt. eigenvalues -- 2.00151 2.00814 2.01656 2.01954 2.02185 Alpha virt. eigenvalues -- 2.02429 2.02733 2.03372 2.03786 2.04371 Alpha virt. eigenvalues -- 2.05826 2.06451 2.09667 2.10059 2.10391 Alpha virt. eigenvalues -- 2.10435 2.11008 2.12301 2.13789 2.14398 Alpha virt. eigenvalues -- 2.15215 2.15725 2.16802 2.17455 2.17912 Alpha virt. eigenvalues -- 2.20754 2.22435 2.22580 2.23060 2.23577 Alpha virt. eigenvalues -- 2.25880 2.26952 2.28397 2.30255 2.31701 Alpha virt. eigenvalues -- 2.32472 2.32853 2.33969 2.34262 2.35083 Alpha virt. eigenvalues -- 2.38912 2.40038 2.40854 2.41409 2.45184 Alpha virt. eigenvalues -- 2.45484 2.55668 2.57282 2.59376 2.60400 Alpha virt. eigenvalues -- 2.64322 2.64945 2.65509 2.66083 2.68917 Alpha virt. eigenvalues -- 2.69426 2.70975 2.73364 2.73574 2.75329 Alpha virt. eigenvalues -- 2.75645 2.77227 2.77558 2.78094 2.78851 Alpha virt. eigenvalues -- 2.79704 2.83505 2.84027 2.84226 2.84710 Alpha virt. eigenvalues -- 2.85304 2.85619 2.86870 2.87161 2.87266 Alpha virt. eigenvalues -- 2.87851 2.89107 2.89900 2.94141 2.94654 Alpha virt. eigenvalues -- 3.16360 3.17362 3.18388 3.19670 3.20525 Alpha virt. eigenvalues -- 3.23922 3.25390 3.27712 3.28547 3.29885 Alpha virt. eigenvalues -- 3.36787 3.37874 3.38330 3.38842 3.43225 Alpha virt. eigenvalues -- 3.43849 3.45044 3.45408 3.48212 3.49648 Alpha virt. eigenvalues -- 3.49733 3.49823 3.50103 3.50397 3.50877 Alpha virt. eigenvalues -- 3.52516 4.22059 6.94946 7.71438 9.24636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.384760 -0.002395 0.187956 0.311729 0.007472 -0.000665 2 Mg -0.002395 0.516864 0.079115 -0.002749 0.317329 -0.015682 3 Cl 0.187956 0.079115 7.320092 -0.002718 -0.008919 0.000104 4 Cl 0.311729 -0.002749 -0.002718 7.214763 -0.000001 0.000000 5 C 0.007472 0.317329 -0.008919 -0.000001 5.293611 0.365537 6 H -0.000665 -0.015682 0.000104 0.000000 0.365537 0.620792 7 H -0.001252 -0.019404 -0.000157 0.000000 0.365608 -0.029538 8 H 0.003616 -0.021873 -0.000448 -0.000032 0.366823 -0.028323 9 O 0.082763 -0.000316 -0.005329 -0.007030 0.000000 0.000000 10 C -0.013085 -0.000027 -0.000009 -0.007337 0.000000 0.000000 11 H 0.003983 0.000011 -0.000013 0.000229 0.000000 0.000000 12 H 0.001510 0.000009 -0.000111 0.011894 0.000000 0.000000 13 C -0.003909 -0.000008 -0.000005 -0.002040 0.000000 0.000000 14 H -0.001037 -0.000001 0.000000 0.000000 0.000000 0.000000 15 H -0.000277 0.000000 0.000000 -0.000039 0.000000 0.000000 16 H 0.006025 0.000005 -0.000001 0.002241 0.000000 0.000000 17 C -0.011313 -0.000010 0.001455 0.000000 0.000000 0.000000 18 H 0.001960 -0.000008 0.000015 -0.000010 0.000000 0.000000 19 H -0.003589 -0.000055 -0.000264 -0.000027 0.000000 0.000000 20 C -0.001044 -0.000003 -0.005599 -0.000013 0.000000 0.000000 21 H -0.000308 0.000001 0.000101 -0.000001 0.000000 0.000000 22 H -0.000132 -0.000009 0.000072 0.000000 0.000000 0.000000 23 H 0.003688 0.000171 0.009111 -0.000013 0.000000 0.000000 24 O 0.085007 -0.000670 -0.006382 -0.004799 0.000017 -0.000001 25 C -0.010802 0.000064 0.000048 0.001031 -0.000001 0.000000 26 H -0.006857 -0.000017 -0.000023 -0.001191 0.000000 0.000000 27 H 0.002405 -0.000043 -0.000007 -0.000005 0.000000 0.000000 28 C -0.009284 -0.002408 -0.000323 -0.000112 -0.004446 0.000175 29 H -0.004792 0.005891 0.002489 -0.000138 0.009716 -0.000571 30 H 0.001328 0.000244 0.000154 -0.000017 0.000056 0.000000 31 C -0.001232 0.000579 -0.002805 -0.000005 0.000100 -0.000003 32 H -0.000458 0.000560 -0.000027 0.000000 0.000035 -0.000001 33 H 0.002395 0.001082 0.004347 -0.000002 0.000004 0.000000 34 H -0.000329 -0.000223 0.000018 0.000000 -0.000001 0.000000 35 C -0.003833 -0.000061 -0.000011 -0.006551 0.000000 0.000000 36 H 0.000077 0.000002 0.000000 0.000057 0.000000 0.000000 37 H 0.008474 -0.000017 -0.000007 0.011635 -0.000001 0.000000 38 H -0.000085 -0.000026 -0.000001 0.000053 0.000000 0.000000 39 C 0.000242 0.351527 -0.004960 0.000000 -0.004205 -0.000060 40 H -0.000094 -0.017145 -0.000042 0.000000 0.000068 0.000001 41 H 0.000158 -0.019787 0.000083 0.000000 -0.000014 -0.000047 42 H -0.000389 -0.016124 -0.000048 0.000000 0.000071 0.000001 7 8 9 10 11 12 1 Mg -0.001252 0.003616 0.082763 -0.013085 0.003983 0.001510 2 Mg -0.019404 -0.021873 -0.000316 -0.000027 0.000011 0.000009 3 Cl -0.000157 -0.000448 -0.005329 -0.000009 -0.000013 -0.000111 4 Cl 0.000000 -0.000032 -0.007030 -0.007337 0.000229 0.011894 5 C 0.365608 0.366823 0.000000 0.000000 0.000000 0.000000 6 H -0.029538 -0.028323 0.000000 0.000000 0.000000 0.000000 7 H 0.654836 -0.031924 0.000000 0.000000 0.000000 0.000000 8 H -0.031924 0.637373 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 8.355022 0.201069 -0.034940 -0.027954 10 C 0.000000 0.000000 0.201069 4.746807 0.385007 0.390176 11 H 0.000000 0.000000 -0.034940 0.385007 0.606044 -0.031053 12 H 0.000000 0.000000 -0.027954 0.390176 -0.031053 0.528348 13 C 0.000000 0.000000 -0.040314 0.376687 -0.047416 -0.038280 14 H 0.000000 0.000000 -0.002005 -0.032685 -0.004565 0.004460 15 H 0.000000 0.000000 0.002931 -0.024621 -0.000163 -0.000801 16 H 0.000000 0.000000 -0.001594 -0.029354 0.004520 -0.006661 17 C 0.000000 0.000000 0.204706 -0.027424 -0.002239 0.003776 18 H 0.000000 0.000000 -0.035199 -0.002398 -0.001910 -0.000004 19 H 0.000000 0.000000 -0.030990 0.004059 0.000016 -0.000216 20 C 0.000000 0.000000 -0.040265 -0.006788 0.002524 -0.000051 21 H 0.000000 0.000000 -0.001880 0.000040 0.003620 -0.000202 22 H 0.000000 0.000000 0.002973 0.000187 -0.000379 0.000002 23 H 0.000000 0.000000 -0.001067 -0.000100 -0.000060 -0.000026 24 O 0.000019 0.000028 -0.002912 0.000013 -0.000002 0.000006 25 C 0.000000 -0.000004 -0.001792 0.000078 -0.000006 -0.000016 26 H 0.000000 0.000000 0.004994 -0.000560 0.000030 0.000022 27 H 0.000000 0.000000 0.000010 0.000001 0.000000 0.000000 28 C -0.000373 -0.000286 0.000022 0.000000 0.000000 0.000001 29 H 0.001258 0.000569 0.000000 0.000000 0.000000 0.000000 30 H 0.000127 0.000056 -0.000002 0.000000 0.000000 0.000000 31 C -0.000012 0.000026 0.000002 0.000000 0.000000 0.000000 32 H 0.000299 -0.000002 0.000000 0.000000 0.000000 0.000000 33 H -0.000020 0.000000 -0.000022 0.000000 0.000000 0.000000 34 H -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 35 C 0.000000 -0.000001 0.000005 -0.000005 0.000000 0.000003 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 -0.000004 -0.000018 0.000004 0.000000 -0.000008 38 H 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 39 C 0.000069 0.000080 0.000000 0.000000 0.000000 0.000000 40 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000007 -0.000002 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Mg -0.003909 -0.001037 -0.000277 0.006025 -0.011313 0.001960 2 Mg -0.000008 -0.000001 0.000000 0.000005 -0.000010 -0.000008 3 Cl -0.000005 0.000000 0.000000 -0.000001 0.001455 0.000015 4 Cl -0.002040 0.000000 -0.000039 0.002241 0.000000 -0.000010 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 O -0.040314 -0.002005 0.002931 -0.001594 0.204706 -0.035199 10 C 0.376687 -0.032685 -0.024621 -0.029354 -0.027424 -0.002398 11 H -0.047416 -0.004565 -0.000163 0.004520 -0.002239 -0.001910 12 H -0.038280 0.004460 -0.000801 -0.006661 0.003776 -0.000004 13 C 4.948624 0.383200 0.371013 0.385990 -0.005721 0.003131 14 H 0.383200 0.598805 -0.027149 -0.031113 0.000624 0.003331 15 H 0.371013 -0.027149 0.575807 -0.024085 0.000127 -0.000354 16 H 0.385990 -0.031113 -0.024085 0.549709 -0.000127 -0.000038 17 C -0.005721 0.000624 0.000127 -0.000127 4.732288 0.387967 18 H 0.003131 0.003331 -0.000354 -0.000038 0.387967 0.610568 19 H -0.000015 -0.000206 0.000002 -0.000018 0.387208 -0.036487 20 C 0.000030 0.000069 0.000009 -0.000007 0.375546 -0.045582 21 H 0.000053 -0.000011 -0.000001 -0.000002 -0.032658 -0.005057 22 H 0.000004 -0.000001 -0.000001 0.000000 -0.025707 0.000228 23 H 0.000004 -0.000001 0.000000 0.000001 -0.028759 0.004269 24 O 0.000005 0.000000 0.000000 -0.000026 -0.001545 -0.000005 25 C -0.000423 -0.000041 0.000006 -0.000436 0.000145 0.000028 26 H 0.001520 0.000347 0.000002 0.001597 0.000514 -0.000104 27 H 0.000004 0.000000 0.000000 0.000000 0.000015 -0.000004 28 C 0.000000 0.000000 0.000000 0.000000 0.000039 0.000001 29 H 0.000000 0.000000 0.000000 0.000000 -0.000009 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000273 0.000001 32 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 -0.000371 -0.000002 34 H 0.000000 0.000000 0.000000 0.000000 -0.000034 0.000000 35 C 0.000000 -0.000001 0.000000 0.000047 -0.000004 0.000000 36 H -0.000001 0.000000 0.000000 0.000006 0.000000 0.000000 37 H -0.000012 0.000001 0.000000 0.000017 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 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 19 20 21 22 23 24 1 Mg -0.003589 -0.001044 -0.000308 -0.000132 0.003688 0.085007 2 Mg -0.000055 -0.000003 0.000001 -0.000009 0.000171 -0.000670 3 Cl -0.000264 -0.005599 0.000101 0.000072 0.009111 -0.006382 4 Cl -0.000027 -0.000013 -0.000001 0.000000 -0.000013 -0.004799 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000017 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000028 9 O -0.030990 -0.040265 -0.001880 0.002973 -0.001067 -0.002912 10 C 0.004059 -0.006788 0.000040 0.000187 -0.000100 0.000013 11 H 0.000016 0.002524 0.003620 -0.000379 -0.000060 -0.000002 12 H -0.000216 -0.000051 -0.000202 0.000002 -0.000026 0.000006 13 C -0.000015 0.000030 0.000053 0.000004 0.000004 0.000005 14 H -0.000206 0.000069 -0.000011 -0.000001 -0.000001 0.000000 15 H 0.000002 0.000009 -0.000001 -0.000001 0.000000 0.000000 16 H -0.000018 -0.000007 -0.000002 0.000000 0.000001 -0.000026 17 C 0.387208 0.375546 -0.032658 -0.025707 -0.028759 -0.001545 18 H -0.036487 -0.045582 -0.005057 0.000228 0.004269 -0.000005 19 H 0.593933 -0.040784 0.004761 -0.001418 -0.005791 0.004379 20 C -0.040784 4.959356 0.384676 0.366421 0.388377 0.000014 21 H 0.004761 0.384676 0.583391 -0.027449 -0.026190 0.000000 22 H -0.001418 0.366421 -0.027449 0.589844 -0.022439 0.000000 23 H -0.005791 0.388377 -0.026190 -0.022439 0.506154 -0.000005 24 O 0.004379 0.000014 0.000000 0.000000 -0.000005 8.369320 25 C 0.000386 -0.000004 0.000000 0.000000 0.000000 0.201721 26 H -0.000378 0.000033 0.000000 -0.000001 0.000000 -0.031441 27 H -0.000088 0.000000 0.000000 0.000000 0.000000 -0.034591 28 C -0.000426 0.000000 0.000000 0.000000 -0.000002 0.190316 29 H 0.000012 0.000000 0.000000 0.000000 0.000001 -0.024734 30 H 0.000026 0.000000 0.000000 0.000000 0.000000 -0.034484 31 C 0.001013 -0.000001 0.000000 0.000000 -0.000003 -0.040263 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.002968 33 H 0.001814 0.000019 0.000000 0.000000 -0.000002 -0.001449 34 H 0.000284 0.000000 0.000000 0.000000 0.000000 -0.001869 35 C 0.000028 0.000000 0.000000 0.000000 0.000000 -0.040311 36 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.003047 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001557 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001823 39 C 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 -0.010802 -0.006857 0.002405 -0.009284 -0.004792 0.001328 2 Mg 0.000064 -0.000017 -0.000043 -0.002408 0.005891 0.000244 3 Cl 0.000048 -0.000023 -0.000007 -0.000323 0.002489 0.000154 4 Cl 0.001031 -0.001191 -0.000005 -0.000112 -0.000138 -0.000017 5 C -0.000001 0.000000 0.000000 -0.004446 0.009716 0.000056 6 H 0.000000 0.000000 0.000000 0.000175 -0.000571 0.000000 7 H 0.000000 0.000000 0.000000 -0.000373 0.001258 0.000127 8 H -0.000004 0.000000 0.000000 -0.000286 0.000569 0.000056 9 O -0.001792 0.004994 0.000010 0.000022 0.000000 -0.000002 10 C 0.000078 -0.000560 0.000001 0.000000 0.000000 0.000000 11 H -0.000006 0.000030 0.000000 0.000000 0.000000 0.000000 12 H -0.000016 0.000022 0.000000 0.000001 0.000000 0.000000 13 C -0.000423 0.001520 0.000004 0.000000 0.000000 0.000000 14 H -0.000041 0.000347 0.000000 0.000000 0.000000 0.000000 15 H 0.000006 0.000002 0.000000 0.000000 0.000000 0.000000 16 H -0.000436 0.001597 0.000000 0.000000 0.000000 0.000000 17 C 0.000145 0.000514 0.000015 0.000039 -0.000009 -0.000005 18 H 0.000028 -0.000104 -0.000004 0.000001 0.000000 0.000000 19 H 0.000386 -0.000378 -0.000088 -0.000426 0.000012 0.000026 20 C -0.000004 0.000033 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 -0.000002 0.000001 0.000000 24 O 0.201721 -0.031441 -0.034591 0.190316 -0.024734 -0.034484 25 C 4.736215 0.385244 0.388776 -0.025483 0.003401 -0.001610 26 H 0.385244 0.601982 -0.035895 0.004058 -0.000243 0.000070 27 H 0.388776 -0.035895 0.605045 -0.001957 0.000108 -0.001647 28 C -0.025483 0.004058 -0.001957 4.759193 0.387469 0.389275 29 H 0.003401 -0.000243 0.000108 0.387469 0.525243 -0.031867 30 H -0.001610 0.000070 -0.001647 0.389275 -0.031867 0.598006 31 C -0.005515 0.000004 0.002513 0.372494 -0.037767 -0.045791 32 H 0.000098 0.000002 -0.000331 -0.024867 -0.001393 -0.000055 33 H -0.000054 -0.000005 -0.000041 -0.029676 -0.006310 0.004620 34 H 0.000865 -0.000250 0.002985 -0.032003 0.004595 -0.004695 35 C 0.375818 -0.042328 -0.044100 -0.006595 0.000001 0.001930 36 H -0.025723 -0.001308 0.000008 0.000167 0.000002 -0.000363 37 H -0.028392 -0.006276 0.004133 -0.000174 0.000003 -0.000059 38 H -0.032159 0.004795 -0.005123 0.000437 -0.000250 0.003473 39 C 0.000000 0.000000 0.000000 0.000001 -0.000007 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 -0.001232 -0.000458 0.002395 -0.000329 -0.003833 0.000077 2 Mg 0.000579 0.000560 0.001082 -0.000223 -0.000061 0.000002 3 Cl -0.002805 -0.000027 0.004347 0.000018 -0.000011 0.000000 4 Cl -0.000005 0.000000 -0.000002 0.000000 -0.006551 0.000057 5 C 0.000100 0.000035 0.000004 -0.000001 0.000000 0.000000 6 H -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 7 H -0.000012 0.000299 -0.000020 -0.000001 0.000000 0.000000 8 H 0.000026 -0.000002 0.000000 -0.000001 -0.000001 0.000000 9 O 0.000002 0.000000 -0.000022 0.000000 0.000005 -0.000001 10 C 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 14 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000047 0.000006 17 C -0.000273 0.000004 -0.000371 -0.000034 -0.000004 0.000000 18 H 0.000001 0.000000 -0.000002 0.000000 0.000000 0.000000 19 H 0.001013 0.000002 0.001814 0.000284 0.000028 -0.000001 20 C -0.000001 0.000000 0.000019 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000003 0.000000 -0.000002 0.000000 0.000000 0.000000 24 O -0.040263 0.002968 -0.001449 -0.001869 -0.040311 0.003047 25 C -0.005515 0.000098 -0.000054 0.000865 0.375818 -0.025723 26 H 0.000004 0.000002 -0.000005 -0.000250 -0.042328 -0.001308 27 H 0.002513 -0.000331 -0.000041 0.002985 -0.044100 0.000008 28 C 0.372494 -0.024867 -0.029676 -0.032003 -0.006595 0.000167 29 H -0.037767 -0.001393 -0.006310 0.004595 0.000001 0.000002 30 H -0.045791 -0.000055 0.004620 -0.004695 0.001930 -0.000363 31 C 4.951060 0.371751 0.384346 0.380778 0.000066 0.000004 32 H 0.371751 0.570524 -0.023791 -0.027026 0.000009 -0.000001 33 H 0.384346 -0.023791 0.556066 -0.030931 -0.000008 0.000000 34 H 0.380778 -0.027026 -0.030931 0.601698 0.000067 0.000000 35 C 0.000066 0.000009 -0.000008 0.000067 4.968829 0.364677 36 H 0.000004 -0.000001 0.000000 0.000000 0.364677 0.593662 37 H -0.000005 0.000000 0.000001 -0.000001 0.383581 -0.022462 38 H 0.000048 0.000000 -0.000001 -0.000014 0.385395 -0.027281 39 C 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 37 38 39 40 41 42 1 Mg 0.008474 -0.000085 0.000242 -0.000094 0.000158 -0.000389 2 Mg -0.000017 -0.000026 0.351527 -0.017145 -0.019787 -0.016124 3 Cl -0.000007 -0.000001 -0.004960 -0.000042 0.000083 -0.000048 4 Cl 0.011635 0.000053 0.000000 0.000000 0.000000 0.000000 5 C -0.000001 0.000000 -0.004205 0.000068 -0.000014 0.000071 6 H 0.000000 0.000000 -0.000060 0.000001 -0.000047 0.000001 7 H 0.000000 0.000000 0.000069 -0.000001 -0.000007 0.000000 8 H -0.000004 0.000002 0.000080 0.000000 -0.000002 0.000000 9 O -0.000018 -0.000001 0.000000 0.000000 0.000000 0.000000 10 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 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 O -0.001557 -0.001823 0.000000 0.000000 0.000000 0.000000 25 C -0.028392 -0.032159 0.000000 0.000000 0.000000 0.000000 26 H -0.006276 0.004795 0.000000 0.000000 0.000000 0.000000 27 H 0.004133 -0.005123 0.000000 0.000000 0.000000 0.000000 28 C -0.000174 0.000437 0.000001 0.000000 0.000000 0.000000 29 H 0.000003 -0.000250 -0.000007 0.000000 0.000000 0.000000 30 H -0.000059 0.003473 0.000000 0.000000 0.000000 0.000000 31 C -0.000005 0.000048 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 34 H -0.000001 -0.000014 0.000000 0.000000 0.000000 0.000000 35 C 0.383581 0.385395 0.000000 0.000000 0.000000 0.000000 36 H -0.022462 -0.027281 0.000000 0.000000 0.000000 0.000000 37 H 0.503858 -0.025577 0.000000 0.000000 0.000000 0.000000 38 H -0.025577 0.576289 0.000000 0.000000 0.000000 0.000000 39 C 0.000000 0.000000 5.260988 0.368582 0.365132 0.370131 40 H 0.000000 0.000000 0.368582 0.623457 -0.029802 -0.029295 41 H 0.000000 0.000000 0.365132 -0.029802 0.626084 -0.029334 42 H 0.000000 0.000000 0.370131 -0.029295 -0.029334 0.615541 Mulliken charges: 1 1 Mg 0.981614 2 Mg 0.845604 3 Cl -0.566952 4 Cl -0.518798 5 C -0.708860 6 H 0.088281 7 H 0.060474 8 H 0.074327 9 O -0.620868 10 C 0.040266 11 H 0.116765 12 H 0.165177 13 C -0.332122 14 H 0.107980 15 H 0.127594 16 H 0.143306 17 C 0.041785 18 H 0.115664 19 H 0.122826 20 C -0.336933 21 H 0.117118 22 H 0.117804 23 H 0.172682 24 O -0.627991 25 C 0.038535 26 H 0.121665 27 H 0.117829 28 C 0.034769 29 H 0.167323 30 H 0.121231 31 C -0.331111 32 H 0.131700 33 H 0.137992 34 H 0.106087 35 C -0.336644 36 H 0.115433 37 H 0.172866 38 H 0.121850 39 C -0.707519 40 H 0.084270 41 H 0.087536 42 H 0.089445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.981614 2 Mg 0.845604 3 Cl -0.566952 4 Cl -0.518798 5 C -0.485778 9 O -0.620868 10 C 0.322208 13 C 0.046758 17 C 0.280275 20 C 0.070671 24 O -0.627991 25 C 0.278028 28 C 0.323323 31 C 0.044668 35 C 0.073505 39 C -0.446267 Electronic spatial extent (au): = 5880.2686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.9493 Y= 1.2905 Z= 7.6020 Tot= 12.5875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.0390 YY= -114.7515 ZZ= -128.4131 XY= -12.8135 XZ= 4.5435 YZ= 6.0244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9711 YY= 12.3164 ZZ= -1.3452 XY= -12.8135 XZ= 4.5435 YZ= 6.0244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 219.1738 YYY= 13.8443 ZZZ= 54.1042 XYY= 76.9088 XXY= 20.2157 XXZ= 18.5135 XZZ= -19.0537 YZZ= -12.2105 YYZ= 17.5481 XYZ= 1.6709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5850.0233 YYYY= -2475.2354 ZZZZ= -1630.7264 XXXY= -303.9112 XXXZ= -89.7247 YYYX= -44.6851 YYYZ= 12.3407 ZZZX= 64.8349 ZZZY= 30.5065 XXYY= -1427.4718 XXZZ= -1096.8333 YYZZ= -650.2183 XXYZ= 15.2061 YYXZ= -22.1125 ZZXY= -27.6789 N-N= 9.675980257209D+02 E-N=-3.268682319842D+03 KE= 5.553404032345D+02 WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l9999.exe at Mon Nov 18 22:59:34 2013. Job cpu time: 0 days 5 hours 35 minutes 46.0 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 9 Scr= 1