Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83621/Gau-25074.inp" -scrdir="/home/scan-user-1/run/83621/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25075. 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 19-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5771178.cx1b/rwf ---------------------------------------------------------------------- # opt=maxcycle=50 b3lyp/gen geom=connectivity gfinput pseudo=read nosy mm ---------------------------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg -0.72426 0.08534 0.0636 Mg 2.26823 -1.08155 0.22217 Cl 0.88717 -0.40964 -1.79608 Cl 0.62105 -0.64543 2.05262 O -2.37276 -0.96747 -0.17689 C -2.83876 -1.81478 0.92201 H -3.06673 -2.80264 0.51254 H -1.98681 -1.91224 1.59838 C -4.037 -1.19817 1.62266 H -4.87418 -1.02974 0.93777 H -4.38099 -1.87341 2.41279 H -3.76911 -0.2461 2.09104 C -3.01531 -1.21984 -1.46637 H -4.08931 -1.33672 -1.28515 H -2.87168 -0.29951 -2.03942 C -2.42063 -2.41506 -2.1941 H -2.56866 -3.3469 -1.64077 H -2.91761 -2.52228 -3.16435 H -1.35084 -2.27255 -2.36809 O -1.19085 1.98507 -0.19587 C -2.26398 2.54996 0.60995 H -3.04793 1.78717 0.62276 H -2.65886 3.41946 0.07452 C -0.31182 2.95428 -0.86323 H 0.67763 2.49447 -0.89278 H -0.25246 3.83956 -0.22298 C -0.82289 3.28079 -2.25314 H -0.16108 4.02261 -2.71194 H -0.81915 2.38894 -2.88593 H -1.83429 3.69989 -2.22818 C -1.80234 2.90564 2.01457 H -2.64814 3.30476 2.58505 H -1.40757 2.02979 2.53775 H -1.01952 3.6697 1.99419 C 3.98906 0.15734 0.42413 H 4.69867 -0.31994 1.06723 H 4.42962 0.31547 -0.53806 H 3.70336 1.09883 0.84468 C 2.79923 -3.14265 0.13969 H 3.36064 -3.33094 -0.75153 H 3.39244 -3.39262 0.9944 H 1.91137 -3.73979 0.13477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.51 estimate D2E/DX2 ! ! R2 R(1,4) 2.51 estimate D2E/DX2 ! ! R3 R(1,5) 1.9707 estimate D2E/DX2 ! ! R4 R(1,20) 1.9733 estimate D2E/DX2 ! ! R5 R(2,3) 2.5362 estimate D2E/DX2 ! ! R6 R(2,4) 2.5008 estimate D2E/DX2 ! ! R7 R(2,35) 2.13 estimate D2E/DX2 ! ! R8 R(2,39) 2.13 estimate D2E/DX2 ! ! R9 R(5,6) 1.4638 estimate D2E/DX2 ! ! R10 R(5,13) 1.4626 estimate D2E/DX2 ! ! R11 R(6,7) 1.0934 estimate D2E/DX2 ! ! R12 R(6,8) 1.0922 estimate D2E/DX2 ! ! R13 R(6,9) 1.5188 estimate D2E/DX2 ! ! R14 R(9,10) 1.0947 estimate D2E/DX2 ! ! R15 R(9,11) 1.0948 estimate D2E/DX2 ! ! R16 R(9,12) 1.0943 estimate D2E/DX2 ! ! R17 R(13,14) 1.0954 estimate D2E/DX2 ! ! R18 R(13,15) 1.0936 estimate D2E/DX2 ! ! R19 R(13,16) 1.5205 estimate D2E/DX2 ! ! R20 R(16,17) 1.0938 estimate D2E/DX2 ! ! R21 R(16,18) 1.0954 estimate D2E/DX2 ! ! R22 R(16,19) 1.0932 estimate D2E/DX2 ! ! R23 R(20,21) 1.456 estimate D2E/DX2 ! ! R24 R(20,24) 1.4688 estimate D2E/DX2 ! ! R25 R(21,22) 1.0939 estimate D2E/DX2 ! ! R26 R(21,23) 1.0948 estimate D2E/DX2 ! ! R27 R(21,31) 1.5207 estimate D2E/DX2 ! ! R28 R(24,25) 1.0915 estimate D2E/DX2 ! ! R29 R(24,26) 1.0941 estimate D2E/DX2 ! ! R30 R(24,27) 1.5165 estimate D2E/DX2 ! ! R31 R(27,28) 1.0949 estimate D2E/DX2 ! ! R32 R(27,29) 1.0935 estimate D2E/DX2 ! ! R33 R(27,30) 1.0951 estimate D2E/DX2 ! ! R34 R(31,32) 1.0955 estimate D2E/DX2 ! ! R35 R(31,33) 1.0939 estimate D2E/DX2 ! ! R36 R(31,34) 1.0941 estimate D2E/DX2 ! ! R37 R(35,36) 1.07 estimate D2E/DX2 ! ! R38 R(35,37) 1.07 estimate D2E/DX2 ! ! R39 R(35,38) 1.07 estimate D2E/DX2 ! ! R40 R(39,40) 1.07 estimate D2E/DX2 ! ! R41 R(39,41) 1.07 estimate D2E/DX2 ! ! R42 R(39,42) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,4) 100.6966 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.9541 estimate D2E/DX2 ! ! A3 A(3,1,20) 104.1365 estimate D2E/DX2 ! ! A4 A(4,1,5) 112.9238 estimate D2E/DX2 ! ! A5 A(4,1,20) 120.7448 estimate D2E/DX2 ! ! A6 A(5,1,20) 107.4855 estimate D2E/DX2 ! ! A7 A(3,2,4) 100.23 estimate D2E/DX2 ! ! A8 A(3,2,35) 111.1801 estimate D2E/DX2 ! ! A9 A(3,2,39) 111.1801 estimate D2E/DX2 ! ! A10 A(4,2,35) 111.1801 estimate D2E/DX2 ! ! A11 A(4,2,39) 111.1801 estimate D2E/DX2 ! ! A12 A(35,2,39) 111.413 estimate D2E/DX2 ! ! A13 A(1,3,2) 79.178 estimate D2E/DX2 ! ! A14 A(1,4,2) 79.8503 estimate D2E/DX2 ! ! A15 A(1,5,6) 118.9418 estimate D2E/DX2 ! ! A16 A(1,5,13) 124.5574 estimate D2E/DX2 ! ! A17 A(6,5,13) 114.9684 estimate D2E/DX2 ! ! A18 A(5,6,7) 107.9513 estimate D2E/DX2 ! ! A19 A(5,6,8) 105.5598 estimate D2E/DX2 ! ! A20 A(5,6,9) 111.2518 estimate D2E/DX2 ! ! A21 A(7,6,8) 108.2969 estimate D2E/DX2 ! ! A22 A(7,6,9) 112.028 estimate D2E/DX2 ! ! A23 A(8,6,9) 111.4661 estimate D2E/DX2 ! ! A24 A(6,9,10) 112.16 estimate D2E/DX2 ! ! A25 A(6,9,11) 109.2944 estimate D2E/DX2 ! ! A26 A(6,9,12) 110.9473 estimate D2E/DX2 ! ! A27 A(10,9,11) 107.8266 estimate D2E/DX2 ! ! A28 A(10,9,12) 108.7314 estimate D2E/DX2 ! ! A29 A(11,9,12) 107.7346 estimate D2E/DX2 ! ! A30 A(5,13,14) 107.6541 estimate D2E/DX2 ! ! A31 A(5,13,15) 105.014 estimate D2E/DX2 ! ! A32 A(5,13,16) 112.6918 estimate D2E/DX2 ! ! A33 A(14,13,15) 107.7726 estimate D2E/DX2 ! ! A34 A(14,13,16) 112.2577 estimate D2E/DX2 ! ! A35 A(15,13,16) 111.0616 estimate D2E/DX2 ! ! A36 A(13,16,17) 112.0016 estimate D2E/DX2 ! ! A37 A(13,16,18) 108.8707 estimate D2E/DX2 ! ! A38 A(13,16,19) 110.8822 estimate D2E/DX2 ! ! A39 A(17,16,18) 107.6557 estimate D2E/DX2 ! ! A40 A(17,16,19) 108.9066 estimate D2E/DX2 ! ! A41 A(18,16,19) 108.408 estimate D2E/DX2 ! ! A42 A(1,20,21) 118.3588 estimate D2E/DX2 ! ! A43 A(1,20,24) 123.6064 estimate D2E/DX2 ! ! A44 A(21,20,24) 115.8828 estimate D2E/DX2 ! ! A45 A(20,21,22) 105.3159 estimate D2E/DX2 ! ! A46 A(20,21,23) 107.6547 estimate D2E/DX2 ! ! A47 A(20,21,31) 112.221 estimate D2E/DX2 ! ! A48 A(22,21,23) 107.5209 estimate D2E/DX2 ! ! A49 A(22,21,31) 111.7054 estimate D2E/DX2 ! ! A50 A(23,21,31) 112.053 estimate D2E/DX2 ! ! A51 A(20,24,25) 106.0717 estimate D2E/DX2 ! ! A52 A(20,24,26) 107.4871 estimate D2E/DX2 ! ! A53 A(20,24,27) 110.9052 estimate D2E/DX2 ! ! A54 A(25,24,26) 107.9089 estimate D2E/DX2 ! ! A55 A(25,24,27) 111.8024 estimate D2E/DX2 ! ! A56 A(26,24,27) 112.3589 estimate D2E/DX2 ! ! A57 A(24,27,28) 109.0406 estimate D2E/DX2 ! ! A58 A(24,27,29) 110.7094 estimate D2E/DX2 ! ! A59 A(24,27,30) 111.8867 estimate D2E/DX2 ! ! A60 A(28,27,29) 107.9402 estimate D2E/DX2 ! ! A61 A(28,27,30) 107.9695 estimate D2E/DX2 ! ! A62 A(29,27,30) 109.1758 estimate D2E/DX2 ! ! A63 A(21,31,32) 109.38 estimate D2E/DX2 ! ! A64 A(21,31,33) 111.3489 estimate D2E/DX2 ! ! A65 A(21,31,34) 111.3053 estimate D2E/DX2 ! ! A66 A(32,31,33) 108.7392 estimate D2E/DX2 ! ! A67 A(32,31,34) 107.9196 estimate D2E/DX2 ! ! A68 A(33,31,34) 108.0495 estimate D2E/DX2 ! ! A69 A(2,35,36) 109.4712 estimate D2E/DX2 ! ! A70 A(2,35,37) 109.4712 estimate D2E/DX2 ! ! A71 A(2,35,38) 109.4712 estimate D2E/DX2 ! ! A72 A(36,35,37) 109.4713 estimate D2E/DX2 ! ! A73 A(36,35,38) 109.4712 estimate D2E/DX2 ! ! A74 A(37,35,38) 109.4712 estimate D2E/DX2 ! ! A75 A(2,39,40) 109.4712 estimate D2E/DX2 ! ! A76 A(2,39,41) 109.4712 estimate D2E/DX2 ! ! A77 A(2,39,42) 109.4712 estimate D2E/DX2 ! ! A78 A(40,39,41) 109.4713 estimate D2E/DX2 ! ! A79 A(40,39,42) 109.4712 estimate D2E/DX2 ! ! A80 A(41,39,42) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -1.6152 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -120.9748 estimate D2E/DX2 ! ! D3 D(20,1,3,2) 124.1225 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 1.6345 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 118.8259 estimate D2E/DX2 ! ! D6 D(20,1,4,2) -112.0407 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 125.811 estimate D2E/DX2 ! ! D8 D(3,1,5,13) -39.3329 estimate D2E/DX2 ! ! D9 D(4,1,5,6) 14.2226 estimate D2E/DX2 ! ! D10 D(4,1,5,13) -150.9212 estimate D2E/DX2 ! ! D11 D(20,1,5,6) -121.4341 estimate D2E/DX2 ! ! D12 D(20,1,5,13) 73.4221 estimate D2E/DX2 ! ! D13 D(3,1,20,21) 171.3835 estimate D2E/DX2 ! ! D14 D(3,1,20,24) -26.0004 estimate D2E/DX2 ! ! D15 D(4,1,20,21) -76.7458 estimate D2E/DX2 ! ! D16 D(4,1,20,24) 85.8703 estimate D2E/DX2 ! ! D17 D(5,1,20,21) 54.7479 estimate D2E/DX2 ! ! D18 D(5,1,20,24) -142.636 estimate D2E/DX2 ! ! D19 D(4,2,3,1) 1.6187 estimate D2E/DX2 ! ! D20 D(35,2,3,1) -116.0049 estimate D2E/DX2 ! ! D21 D(39,2,3,1) 119.2423 estimate D2E/DX2 ! ! D22 D(3,2,4,1) -1.6152 estimate D2E/DX2 ! ! D23 D(35,2,4,1) 116.0084 estimate D2E/DX2 ! ! D24 D(39,2,4,1) -119.2387 estimate D2E/DX2 ! ! D25 D(3,2,35,36) -162.2263 estimate D2E/DX2 ! ! D26 D(3,2,35,37) -42.2263 estimate D2E/DX2 ! ! D27 D(3,2,35,38) 77.7737 estimate D2E/DX2 ! ! D28 D(4,2,35,36) 87.017 estimate D2E/DX2 ! ! D29 D(4,2,35,37) -152.983 estimate D2E/DX2 ! ! D30 D(4,2,35,38) -32.983 estimate D2E/DX2 ! ! D31 D(39,2,35,36) -37.6046 estimate D2E/DX2 ! ! D32 D(39,2,35,37) 82.3954 estimate D2E/DX2 ! ! D33 D(39,2,35,38) -157.6046 estimate D2E/DX2 ! ! D34 D(3,2,39,40) 59.1409 estimate D2E/DX2 ! ! D35 D(3,2,39,41) 179.141 estimate D2E/DX2 ! ! D36 D(3,2,39,42) -60.859 estimate D2E/DX2 ! ! D37 D(4,2,39,40) 169.8977 estimate D2E/DX2 ! ! D38 D(4,2,39,41) -70.1023 estimate D2E/DX2 ! ! D39 D(4,2,39,42) 49.8977 estimate D2E/DX2 ! ! D40 D(35,2,39,40) -65.4807 estimate D2E/DX2 ! ! D41 D(35,2,39,41) 54.5193 estimate D2E/DX2 ! ! D42 D(35,2,39,42) 174.5193 estimate D2E/DX2 ! ! D43 D(1,5,6,7) -131.6819 estimate D2E/DX2 ! ! D44 D(1,5,6,8) -16.0383 estimate D2E/DX2 ! ! D45 D(1,5,6,9) 105.0183 estimate D2E/DX2 ! ! D46 D(13,5,6,7) 34.8488 estimate D2E/DX2 ! ! D47 D(13,5,6,8) 150.4925 estimate D2E/DX2 ! ! D48 D(13,5,6,9) -88.451 estimate D2E/DX2 ! ! D49 D(1,5,13,14) -150.7799 estimate D2E/DX2 ! ! D50 D(1,5,13,15) -36.1341 estimate D2E/DX2 ! ! D51 D(1,5,13,16) 84.8928 estimate D2E/DX2 ! ! D52 D(6,5,13,14) 43.55 estimate D2E/DX2 ! ! D53 D(6,5,13,15) 158.1958 estimate D2E/DX2 ! ! D54 D(6,5,13,16) -80.7773 estimate D2E/DX2 ! ! D55 D(5,6,9,10) 58.4212 estimate D2E/DX2 ! ! D56 D(5,6,9,11) 177.9465 estimate D2E/DX2 ! ! D57 D(5,6,9,12) -63.3948 estimate D2E/DX2 ! ! D58 D(7,6,9,10) -62.5156 estimate D2E/DX2 ! ! D59 D(7,6,9,11) 57.0098 estimate D2E/DX2 ! ! D60 D(7,6,9,12) 175.6684 estimate D2E/DX2 ! ! D61 D(8,6,9,10) 175.9505 estimate D2E/DX2 ! ! D62 D(8,6,9,11) -64.5242 estimate D2E/DX2 ! ! D63 D(8,6,9,12) 54.1345 estimate D2E/DX2 ! ! D64 D(5,13,16,17) 63.3216 estimate D2E/DX2 ! ! D65 D(5,13,16,18) -177.7439 estimate D2E/DX2 ! ! D66 D(5,13,16,19) -58.5622 estimate D2E/DX2 ! ! D67 D(14,13,16,17) -58.4349 estimate D2E/DX2 ! ! D68 D(14,13,16,18) 60.4996 estimate D2E/DX2 ! ! D69 D(14,13,16,19) 179.6813 estimate D2E/DX2 ! ! D70 D(15,13,16,17) -179.1675 estimate D2E/DX2 ! ! D71 D(15,13,16,18) -60.233 estimate D2E/DX2 ! ! D72 D(15,13,16,19) 58.9487 estimate D2E/DX2 ! ! D73 D(1,20,21,22) -42.1879 estimate D2E/DX2 ! ! D74 D(1,20,21,23) -156.6903 estimate D2E/DX2 ! ! D75 D(1,20,21,31) 79.5541 estimate D2E/DX2 ! ! D76 D(24,20,21,22) 153.8682 estimate D2E/DX2 ! ! D77 D(24,20,21,23) 39.3659 estimate D2E/DX2 ! ! D78 D(24,20,21,31) -84.3897 estimate D2E/DX2 ! ! D79 D(1,20,24,25) -15.9294 estimate D2E/DX2 ! ! D80 D(1,20,24,26) -131.1614 estimate D2E/DX2 ! ! D81 D(1,20,24,27) 105.6577 estimate D2E/DX2 ! ! D82 D(21,20,24,25) 147.0791 estimate D2E/DX2 ! ! D83 D(21,20,24,26) 31.8471 estimate D2E/DX2 ! ! D84 D(21,20,24,27) -91.3338 estimate D2E/DX2 ! ! D85 D(20,21,31,32) -178.7796 estimate D2E/DX2 ! ! D86 D(20,21,31,33) -58.5717 estimate D2E/DX2 ! ! D87 D(20,21,31,34) 62.0589 estimate D2E/DX2 ! ! D88 D(22,21,31,32) -60.7635 estimate D2E/DX2 ! ! D89 D(22,21,31,33) 59.4444 estimate D2E/DX2 ! ! D90 D(22,21,31,34) -179.9249 estimate D2E/DX2 ! ! D91 D(23,21,31,32) 59.9576 estimate D2E/DX2 ! ! D92 D(23,21,31,33) -179.8345 estimate D2E/DX2 ! ! D93 D(23,21,31,34) -59.2038 estimate D2E/DX2 ! ! D94 D(20,24,27,28) 178.5873 estimate D2E/DX2 ! ! D95 D(20,24,27,29) -62.8034 estimate D2E/DX2 ! ! D96 D(20,24,27,30) 59.2229 estimate D2E/DX2 ! ! D97 D(25,24,27,28) -63.2503 estimate D2E/DX2 ! ! D98 D(25,24,27,29) 55.3591 estimate D2E/DX2 ! ! D99 D(25,24,27,30) 177.3854 estimate D2E/DX2 ! ! D100 D(26,24,27,28) 58.2605 estimate D2E/DX2 ! ! D101 D(26,24,27,29) 176.8699 estimate D2E/DX2 ! ! D102 D(26,24,27,30) -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 -0.724256 0.085344 0.063597 2 12 0 2.268232 -1.081554 0.222173 3 17 0 0.887172 -0.409643 -1.796078 4 17 0 0.621053 -0.645429 2.052621 5 8 0 -2.372764 -0.967466 -0.176890 6 6 0 -2.838762 -1.814778 0.922011 7 1 0 -3.066731 -2.802639 0.512536 8 1 0 -1.986808 -1.912243 1.598381 9 6 0 -4.036995 -1.198173 1.622656 10 1 0 -4.874178 -1.029742 0.937773 11 1 0 -4.380991 -1.873409 2.412785 12 1 0 -3.769105 -0.246102 2.091035 13 6 0 -3.015309 -1.219835 -1.466373 14 1 0 -4.089314 -1.336715 -1.285150 15 1 0 -2.871679 -0.299510 -2.039416 16 6 0 -2.420626 -2.415064 -2.194101 17 1 0 -2.568664 -3.346895 -1.640774 18 1 0 -2.917609 -2.522278 -3.164353 19 1 0 -1.350839 -2.272549 -2.368091 20 8 0 -1.190846 1.985075 -0.195871 21 6 0 -2.263983 2.549964 0.609947 22 1 0 -3.047934 1.787166 0.622756 23 1 0 -2.658855 3.419458 0.074516 24 6 0 -0.311823 2.954281 -0.863234 25 1 0 0.677630 2.494474 -0.892778 26 1 0 -0.252457 3.839556 -0.222985 27 6 0 -0.822888 3.280786 -2.253141 28 1 0 -0.161082 4.022611 -2.711939 29 1 0 -0.819154 2.388943 -2.885931 30 1 0 -1.834287 3.699887 -2.228183 31 6 0 -1.802339 2.905636 2.014570 32 1 0 -2.648137 3.304758 2.585054 33 1 0 -1.407568 2.029793 2.537754 34 1 0 -1.019516 3.669704 1.994192 35 6 0 3.989064 0.157335 0.424133 36 1 0 4.698668 -0.319939 1.067228 37 1 0 4.429616 0.315466 -0.538057 38 1 0 3.703363 1.098831 0.844681 39 6 0 2.799234 -3.142655 0.139692 40 1 0 3.360638 -3.330944 -0.751527 41 1 0 3.392443 -3.392619 0.994398 42 1 0 1.911367 -3.739789 0.134772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.215864 0.000000 3 Cl 2.510000 2.536164 0.000000 4 Cl 2.510000 2.500788 3.865086 0.000000 5 O 1.970742 4.659518 3.682407 3.746647 0.000000 6 C 2.969592 5.206609 4.821306 3.823085 1.463788 7 H 3.745556 5.613223 5.166186 4.541494 2.079605 8 H 2.817793 4.548556 4.694669 2.934637 2.047719 9 C 3.879733 6.459941 6.046234 4.710394 2.461962 10 H 4.385141 7.178356 6.407154 5.620333 2.739238 11 H 4.767297 7.045423 6.900049 5.163148 3.400018 12 H 3.673074 6.374956 6.067727 4.408449 2.759279 13 C 3.048479 5.548524 3.999309 5.092778 1.462642 14 H 3.894225 6.538770 5.087821 5.814305 2.076326 15 H 3.030215 5.669662 3.768329 5.391067 2.040609 16 C 3.771858 5.440773 3.888658 5.515257 2.483339 17 H 4.252880 5.656669 4.538102 5.577937 2.800538 18 H 4.693629 6.359024 4.561991 6.577348 3.411632 19 H 3.444615 4.607126 2.967543 5.106718 2.747532 20 O 1.973324 4.641573 3.551548 3.906180 3.180376 21 C 2.956960 5.820590 4.947526 4.540405 3.606003 22 H 2.933997 6.054060 5.114860 4.628552 2.946742 23 H 3.854751 6.675110 5.543956 5.585159 4.403425 24 C 3.043010 4.911492 3.691040 4.725503 4.483151 25 H 2.946836 4.069534 3.048566 4.305527 4.669307 26 H 3.794579 5.547014 4.672159 5.104556 5.254073 27 C 3.948145 5.891707 4.092979 6.003308 4.976000 28 H 4.850034 6.368915 4.645698 6.715903 6.018212 29 H 3.743699 5.588972 3.454188 5.972512 4.584549 30 H 4.421464 6.759962 4.947857 6.575389 5.126592 31 C 3.594803 5.973267 5.722376 4.299342 4.486513 32 H 4.519258 6.999545 6.744591 5.155101 5.094709 33 H 3.220132 5.343585 5.477114 3.392266 4.157458 34 H 4.081913 6.043492 5.885803 4.616844 5.296057 35 C 4.727637 2.130000 3.856493 3.826213 6.488395 36 H 5.529885 2.683505 4.768026 4.207599 7.209180 37 H 5.193971 2.683505 3.828487 4.705325 6.931720 38 H 4.608802 2.683505 4.144881 3.741951 6.498655 39 C 4.779199 2.130000 3.856493 3.826213 5.619718 40 H 5.387190 2.683505 3.967760 4.751901 6.228013 41 H 5.468987 2.683505 4.791793 4.043203 6.363245 42 H 4.645774 2.683505 3.983344 3.862398 5.112406 6 7 8 9 10 6 C 0.000000 7 H 1.093393 0.000000 8 H 1.092154 1.771468 0.000000 9 C 1.518838 2.179011 2.171118 0.000000 10 H 2.181616 2.567266 3.090650 1.094673 0.000000 11 H 2.145767 2.490320 2.529204 1.094797 1.769369 12 H 2.166310 3.085591 2.489039 1.094341 1.779127 13 C 2.467692 2.534560 3.306049 3.253677 3.044905 14 H 2.581469 2.535012 3.614763 2.911575 2.377316 15 H 3.326736 3.579966 4.076453 3.946686 3.661543 16 C 3.200833 2.809546 3.850188 4.319850 4.212798 17 H 2.998033 2.276187 3.590113 4.174084 4.163352 18 H 4.147908 3.690576 4.891029 5.091339 4.783645 19 H 3.639813 3.394598 4.033259 4.929075 4.988710 20 O 4.290008 5.190664 4.363712 4.641193 4.892975 21 C 4.413471 5.413340 4.578768 4.268218 4.442396 22 H 3.620402 4.591167 3.970322 3.300044 3.371850 23 H 5.305454 6.250817 5.585772 5.061474 5.044626 24 C 5.684755 6.528736 5.705101 6.107326 6.319110 25 H 5.850481 6.637360 5.720512 6.495440 6.825950 26 H 6.322300 7.251199 6.277622 6.565655 6.813056 27 C 6.333254 7.049245 6.569359 6.738944 6.721275 28 H 7.379070 8.088515 7.558745 7.814602 7.814086 29 H 6.020840 6.599523 6.322394 6.599186 6.538451 30 H 6.429947 7.163330 6.794252 6.608470 6.452411 31 C 4.954812 6.036489 4.839339 4.689193 5.107141 32 H 5.386251 6.463037 5.350512 4.809524 5.143606 33 H 4.409044 5.496065 4.093603 4.262752 4.892656 34 H 5.876970 6.948210 5.678948 5.739290 6.169217 35 C 7.124348 7.652027 6.432190 8.227484 8.957123 36 H 7.685603 8.171470 6.892979 8.797250 9.599998 37 H 7.713564 8.186669 7.120222 8.868105 9.515684 38 H 7.162018 7.820868 6.481719 8.111389 8.838196 39 C 5.844851 5.887628 5.152464 7.260456 7.998911 40 H 6.597883 6.571761 6.010821 8.056702 8.715588 41 H 6.428276 6.503937 5.611831 7.772184 8.597873 42 H 5.185474 5.079608 4.547290 6.637517 7.350700 11 12 13 14 15 11 H 0.000000 12 H 1.768065 0.000000 13 C 4.164146 3.764507 0.000000 14 H 3.748045 3.562386 1.095440 0.000000 15 H 4.957547 4.227156 1.093621 1.768430 0.000000 16 C 5.035853 4.988505 1.520463 2.184845 2.168627 17 H 4.678358 4.998237 2.180434 2.545519 3.088250 18 H 5.802326 5.790089 2.142204 2.511943 2.491644 19 H 5.674320 5.462445 2.166048 3.089950 2.512740 20 O 5.645353 4.105546 3.900550 4.541138 3.382778 21 C 5.224766 3.503855 4.368865 4.693559 3.938010 22 H 4.287313 2.609619 3.661636 3.805681 3.387099 23 H 6.037193 4.328433 4.901473 5.149377 4.283074 24 C 7.113158 5.560841 5.009577 5.732373 4.303885 25 H 7.456192 6.015592 5.269051 6.128272 4.660335 26 H 7.525294 5.866353 5.897186 6.530195 5.224138 27 C 7.810038 6.323844 5.067672 5.738280 4.130586 28 H 8.878822 7.369417 6.097646 6.796257 5.145906 29 H 7.676635 6.357347 4.456627 5.209316 3.486721 30 H 7.686736 6.161980 5.116525 5.598376 4.136060 31 C 5.444933 3.715840 5.532429 5.840886 5.277428 32 H 5.463138 3.756226 6.084474 6.212789 5.867405 33 H 4.908345 3.310002 5.401661 5.756712 5.340389 34 H 6.496217 4.785724 6.313976 6.726215 5.954424 35 C 8.839485 7.945472 7.384569 8.391307 7.303943 36 H 9.309351 8.529761 8.169112 9.154024 8.183020 37 H 9.545965 8.628239 7.658057 8.709766 7.479384 38 H 8.754996 7.694156 7.473804 8.437647 7.314681 39 C 7.637641 7.439142 6.331318 7.262485 6.707551 40 H 8.489412 8.272222 6.754294 7.730685 7.049116 41 H 8.046496 7.898794 7.199699 8.087012 7.616467 42 H 6.947409 6.949862 5.760727 6.618090 6.280139 16 17 18 19 20 16 C 0.000000 17 H 1.093798 0.000000 18 H 1.095388 1.767215 0.000000 19 H 1.093173 1.779412 1.775152 0.000000 20 O 4.986633 5.693508 5.666553 4.782416 0.000000 21 C 5.704273 6.319139 6.356116 5.741008 1.456044 22 H 5.097738 5.631328 5.738509 5.320393 2.039140 23 H 6.264585 6.980966 6.772108 6.330575 2.070172 24 C 5.920146 6.738154 6.486753 5.537499 1.468814 25 H 5.949470 6.724546 6.576747 5.386626 2.058244 26 H 6.906991 7.682449 7.498507 6.570065 2.078559 27 C 5.915992 6.881052 6.236483 5.579559 2.458988 28 H 6.842321 7.826459 7.116087 6.415824 3.397435 29 H 5.110951 6.124626 5.348002 4.720207 2.745485 30 H 6.143092 7.109254 6.384774 5.993604 2.735852 31 C 6.812124 7.283058 7.584677 6.798909 2.471317 32 H 7.457107 7.880890 8.190400 7.571194 3.405702 33 H 6.570654 6.907750 7.450879 6.525387 2.742567 34 H 7.518598 8.052670 8.279733 7.379001 2.768340 35 C 7.386238 7.716688 8.231628 6.497339 5.527794 36 H 8.106181 8.325254 8.986894 7.225693 6.449410 37 H 7.558049 7.975262 8.302526 6.592459 5.873183 38 H 7.686671 8.079623 8.545295 6.872632 5.081483 39 C 5.763932 5.659161 6.632034 4.926374 6.505917 40 H 6.028505 5.995635 6.774368 5.092298 7.020315 41 H 6.701784 6.517746 7.607197 5.921115 7.165393 42 H 5.093595 4.835040 5.973740 4.365674 6.519748 21 22 23 24 25 21 C 0.000000 22 H 1.093894 0.000000 23 H 1.094820 1.765312 0.000000 24 C 2.478843 3.325151 2.569888 0.000000 25 H 3.303687 4.083743 3.594911 1.091473 0.000000 26 H 2.530427 3.569632 2.460841 1.094146 1.767181 27 C 3.287572 3.930969 2.967826 1.516455 2.172655 28 H 4.198310 4.944828 3.790382 2.140505 2.519521 29 H 3.786109 4.200057 3.634654 2.160624 2.494826 30 H 3.092239 3.641331 2.461905 2.176445 3.089669 31 C 1.520718 2.177069 2.182073 3.241259 3.843432 32 H 2.149031 2.512675 2.513180 4.179939 4.879816 33 H 2.172663 2.533157 3.092641 3.690807 4.041352 34 H 2.172245 3.088570 2.536772 3.029446 3.549094 35 C 6.697746 7.226005 7.413401 5.289409 4.261698 36 H 7.544797 8.040354 8.312744 6.289056 5.285006 37 H 7.149487 7.708900 7.762502 5.436022 4.353309 38 H 6.145739 6.789925 6.815885 4.741455 3.757878 39 C 7.633034 7.663280 8.535590 6.917887 6.111008 40 H 8.250761 8.315859 9.082102 7.280351 6.415137 41 H 8.213236 8.273254 9.157990 7.579941 6.752000 42 H 7.564412 7.441776 8.493844 7.123845 6.437701 26 27 28 29 30 26 H 0.000000 27 C 2.181547 0.000000 28 H 2.497349 1.094891 0.000000 29 H 3.084916 1.093536 1.769803 0.000000 30 H 2.557834 1.095078 1.771380 1.783732 0.000000 31 C 2.877671 4.394704 5.126524 5.024792 4.316574 32 H 3.729661 5.171097 5.895667 5.840854 4.897523 33 H 3.497314 4.985931 5.751898 5.467319 5.068082 34 H 2.352255 4.269632 4.796782 5.049366 4.300374 35 C 5.654026 6.330768 6.480665 6.249445 7.314087 36 H 6.593913 7.380898 7.533725 7.308342 8.348547 37 H 5.868585 6.270840 6.288338 6.112398 7.317603 38 H 4.929503 5.902913 6.010988 6.002918 6.846427 39 C 7.628605 7.752806 8.260526 7.269504 8.596320 40 H 8.046731 7.966914 8.385732 7.398882 8.865684 41 H 8.189729 8.535212 9.019429 8.137625 9.381224 42 H 7.890285 7.903591 8.523712 7.358108 8.658075 31 32 33 34 35 31 C 0.000000 32 H 1.095502 0.000000 33 H 1.093923 1.779546 0.000000 34 H 1.094087 1.770511 1.770693 0.000000 35 C 6.604771 7.656911 6.090742 6.315671 0.000000 36 H 7.318804 8.331733 6.705953 7.033786 1.070000 37 H 7.215411 8.293629 6.817056 6.881587 1.070000 38 H 5.911510 6.945256 5.463956 5.498760 1.070000 39 C 7.827609 8.787649 7.085344 8.026846 3.519451 40 H 8.555850 9.553570 7.892570 8.702517 3.734326 41 H 8.227668 9.158256 7.404364 8.386976 3.644631 42 H 7.841360 8.741773 7.076562 8.182182 4.425848 36 37 38 39 40 36 H 0.000000 37 H 1.747303 0.000000 38 H 1.747303 1.747303 0.000000 39 C 3.526457 3.882794 4.393707 0.000000 40 H 3.763555 3.805863 4.721043 1.070000 0.000000 41 H 3.339595 4.144157 4.504687 1.070000 1.747303 42 H 4.509312 4.820723 5.208403 1.070000 1.747303 41 42 41 H 0.000000 42 H 1.747303 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3316499 0.2550319 0.2179836 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 8 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 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 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 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 0.5484671660D+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 **** 6 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 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 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 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 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 19 0 S 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 0.5484671660D+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 **** 21 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 **** 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 0.3047524880D+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 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 26 0 S 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 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 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 29 0 S 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 **** 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 967.7474821186 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8653 LenP2D= 23255. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.03D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.931555997 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0420 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25110 -19.24946 -10.30540 -10.29920 -10.29593 Alpha occ. eigenvalues -- -10.29037 -10.23187 -10.22889 -10.21808 -10.21370 Alpha occ. eigenvalues -- -10.02428 -10.02216 -1.11695 -1.11468 -0.83511 Alpha occ. eigenvalues -- -0.83361 -0.79221 -0.79108 -0.76464 -0.75618 Alpha occ. eigenvalues -- -0.70492 -0.70352 -0.65375 -0.65168 -0.57440 Alpha occ. eigenvalues -- -0.56519 -0.56267 -0.56198 -0.55793 -0.55321 Alpha occ. eigenvalues -- -0.50377 -0.49980 -0.48619 -0.48274 -0.47702 Alpha occ. eigenvalues -- -0.47166 -0.44279 -0.43952 -0.43788 -0.43613 Alpha occ. eigenvalues -- -0.42530 -0.42264 -0.41057 -0.40880 -0.39339 Alpha occ. eigenvalues -- -0.39150 -0.35494 -0.35318 -0.34323 -0.32279 Alpha occ. eigenvalues -- -0.31446 -0.30374 -0.30009 -0.29006 -0.28554 Alpha occ. eigenvalues -- -0.28159 -0.27803 -0.27610 -0.14953 -0.10700 Alpha virt. eigenvalues -- -0.03171 0.01074 0.01449 0.02507 0.04452 Alpha virt. eigenvalues -- 0.05321 0.05431 0.05906 0.07729 0.08451 Alpha virt. eigenvalues -- 0.09011 0.09994 0.10314 0.10771 0.11244 Alpha virt. eigenvalues -- 0.11799 0.12164 0.12516 0.12786 0.13034 Alpha virt. eigenvalues -- 0.13342 0.13846 0.14899 0.15316 0.15852 Alpha virt. eigenvalues -- 0.16628 0.17414 0.17698 0.18122 0.18270 Alpha virt. eigenvalues -- 0.18575 0.19704 0.19905 0.20625 0.21197 Alpha virt. eigenvalues -- 0.22200 0.23867 0.24432 0.25948 0.27827 Alpha virt. eigenvalues -- 0.28394 0.29258 0.30663 0.32629 0.32989 Alpha virt. eigenvalues -- 0.33948 0.36337 0.41510 0.45593 0.45806 Alpha virt. eigenvalues -- 0.46462 0.46842 0.47736 0.50034 0.50791 Alpha virt. eigenvalues -- 0.51344 0.51953 0.52212 0.53442 0.54236 Alpha virt. eigenvalues -- 0.55337 0.56287 0.57557 0.60447 0.62125 Alpha virt. eigenvalues -- 0.62776 0.63572 0.64040 0.64373 0.64559 Alpha virt. eigenvalues -- 0.65516 0.66390 0.70291 0.72639 0.73633 Alpha virt. eigenvalues -- 0.74315 0.74577 0.75110 0.77149 0.77576 Alpha virt. eigenvalues -- 0.78183 0.79371 0.81089 0.81687 0.82026 Alpha virt. eigenvalues -- 0.82416 0.82985 0.83341 0.83650 0.84902 Alpha virt. eigenvalues -- 0.85735 0.86150 0.88150 0.88262 0.89709 Alpha virt. eigenvalues -- 0.90399 0.91117 0.92065 0.92694 0.93294 Alpha virt. eigenvalues -- 0.94258 0.95741 0.96812 0.97829 0.98607 Alpha virt. eigenvalues -- 0.99326 0.99869 1.01084 1.01751 1.02947 Alpha virt. eigenvalues -- 1.03483 1.05280 1.05395 1.08724 1.11877 Alpha virt. eigenvalues -- 1.12407 1.14096 1.15582 1.18206 1.19878 Alpha virt. eigenvalues -- 1.20840 1.21507 1.22203 1.23166 1.25794 Alpha virt. eigenvalues -- 1.32493 1.34930 1.36145 1.42826 1.44790 Alpha virt. eigenvalues -- 1.53559 1.53951 1.55157 1.55455 1.55838 Alpha virt. eigenvalues -- 1.56583 1.57046 1.57475 1.57941 1.58993 Alpha virt. eigenvalues -- 1.59318 1.59962 1.61011 1.61615 1.63277 Alpha virt. eigenvalues -- 1.63676 1.72342 1.72603 1.79710 1.80492 Alpha virt. eigenvalues -- 1.80947 1.82208 1.85406 1.86552 1.87080 Alpha virt. eigenvalues -- 1.87984 1.90484 1.91956 1.92446 1.94352 Alpha virt. eigenvalues -- 1.98223 1.98560 1.99300 2.00075 2.00193 Alpha virt. eigenvalues -- 2.00755 2.01044 2.01257 2.02026 2.02731 Alpha virt. eigenvalues -- 2.03219 2.04284 2.07526 2.07842 2.08122 Alpha virt. eigenvalues -- 2.08452 2.11508 2.12894 2.13641 2.14576 Alpha virt. eigenvalues -- 2.15996 2.16201 2.19519 2.19988 2.20455 Alpha virt. eigenvalues -- 2.20681 2.20878 2.21233 2.23444 2.23854 Alpha virt. eigenvalues -- 2.25027 2.25241 2.27399 2.28291 2.30240 Alpha virt. eigenvalues -- 2.31159 2.37407 2.38145 2.38430 2.39069 Alpha virt. eigenvalues -- 2.42722 2.43119 2.45534 2.46639 2.46976 Alpha virt. eigenvalues -- 2.47213 2.53902 2.55144 2.57146 2.57275 Alpha virt. eigenvalues -- 2.62114 2.62686 2.63052 2.63797 2.67313 Alpha virt. eigenvalues -- 2.67559 2.71148 2.71307 2.73217 2.73522 Alpha virt. eigenvalues -- 2.74842 2.75409 2.75888 2.76586 2.77204 Alpha virt. eigenvalues -- 2.78707 2.80933 2.81360 2.81668 2.82282 Alpha virt. eigenvalues -- 2.85096 2.85621 2.86786 2.87114 2.91250 Alpha virt. eigenvalues -- 2.91813 2.97979 2.98054 2.98840 2.99437 Alpha virt. eigenvalues -- 3.14591 3.15775 3.16865 3.17725 3.22870 Alpha virt. eigenvalues -- 3.24636 3.26660 3.27696 3.34981 3.35800 Alpha virt. eigenvalues -- 3.35945 3.36220 3.37110 3.38298 3.40640 Alpha virt. eigenvalues -- 3.41958 3.43160 3.43533 3.47103 3.47637 Alpha virt. eigenvalues -- 3.47774 3.48511 3.57864 3.58811 3.59003 Alpha virt. eigenvalues -- 3.60191 5.12763 6.85167 7.78299 8.66244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.505135 -0.026630 0.182161 0.205101 0.097234 -0.015294 2 Mg -0.026630 0.553493 0.083056 0.067955 -0.002420 -0.000235 3 Cl 0.182161 0.083056 7.261873 -0.010313 -0.003557 -0.000046 4 Cl 0.205101 0.067955 -0.010313 7.234260 -0.002399 -0.006422 5 O 0.097234 -0.002420 -0.003557 -0.002399 8.392330 0.185833 6 C -0.015294 -0.000235 -0.000046 -0.006422 0.185833 4.783445 7 H 0.001741 0.000533 -0.000010 0.000069 -0.032476 0.391354 8 H -0.001073 0.002373 -0.000102 0.011749 -0.028550 0.386785 9 C -0.001222 -0.000355 -0.000004 -0.000129 -0.041633 0.372079 10 H -0.001975 0.000017 0.000000 -0.000003 -0.002358 -0.031237 11 H -0.000008 0.000004 0.000000 -0.000005 0.002840 -0.024837 12 H 0.005113 0.000102 -0.000001 0.000037 -0.002026 -0.031335 13 C -0.008432 -0.000265 0.000899 -0.000014 0.190051 -0.024976 14 H -0.002097 -0.000146 0.000009 -0.000003 -0.035026 -0.002028 15 H -0.001202 0.000276 0.000005 -0.000007 -0.030933 0.003854 16 C 0.000512 0.000227 -0.005586 -0.000011 -0.037427 -0.006732 17 H -0.001138 0.000439 0.000071 -0.000002 -0.001698 -0.000016 18 H -0.000498 -0.000107 0.000054 0.000000 0.002897 0.000175 19 H 0.004195 0.000133 0.011003 -0.000035 -0.001501 -0.000171 20 O 0.097912 -0.001489 -0.004659 -0.001808 -0.003281 0.000019 21 C -0.013018 0.000049 0.000067 -0.000138 -0.001589 0.000086 22 H -0.005555 -0.000059 -0.000013 -0.000128 0.003170 -0.000501 23 H -0.001136 -0.000134 -0.000004 -0.000006 0.000015 0.000000 24 C -0.011576 -0.000520 -0.001759 -0.000061 0.000034 0.000000 25 H -0.007396 0.004946 0.006220 -0.000308 0.000005 0.000000 26 H 0.002095 0.000669 0.000143 -0.000017 -0.000002 0.000000 27 C -0.001210 -0.000813 -0.002204 -0.000003 -0.000004 0.000000 28 H -0.000319 0.000011 -0.000009 0.000000 0.000000 0.000000 29 H 0.005400 0.000383 0.003339 -0.000001 -0.000008 0.000000 30 H 0.000202 0.000100 0.000013 0.000000 0.000000 0.000000 31 C 0.002985 0.000060 -0.000010 -0.001483 -0.000069 -0.000006 32 H -0.001222 -0.000026 0.000000 0.000009 -0.000001 0.000000 33 H 0.010202 0.000095 -0.000008 0.003095 -0.000041 0.000010 34 H -0.000481 -0.000055 -0.000001 -0.000028 -0.000001 0.000000 35 C 0.009823 0.314998 -0.007188 -0.007879 0.000000 0.000000 36 H 0.000766 -0.008087 0.000097 0.000007 0.000000 0.000000 37 H -0.000619 -0.012236 0.000042 0.000124 0.000000 0.000000 38 H -0.005561 -0.010717 0.000021 0.000351 0.000000 0.000000 39 C 0.009754 0.318749 -0.006797 -0.007502 0.000000 -0.000001 40 H 0.000113 -0.010483 -0.000037 0.000111 0.000000 0.000000 41 H 0.000380 -0.009745 0.000098 -0.000011 0.000000 0.000000 42 H -0.005538 -0.009959 0.000027 0.000144 -0.000001 0.000002 7 8 9 10 11 12 1 Mg 0.001741 -0.001073 -0.001222 -0.001975 -0.000008 0.005113 2 Mg 0.000533 0.002373 -0.000355 0.000017 0.000004 0.000102 3 Cl -0.000010 -0.000102 -0.000004 0.000000 0.000000 -0.000001 4 Cl 0.000069 0.011749 -0.000129 -0.000003 -0.000005 0.000037 5 O -0.032476 -0.028550 -0.041633 -0.002358 0.002840 -0.002026 6 C 0.391354 0.386785 0.372079 -0.031237 -0.024837 -0.031335 7 H 0.568755 -0.027372 -0.043473 -0.004383 -0.000649 0.004293 8 H -0.027372 0.528265 -0.040472 0.004238 -0.000659 -0.006337 9 C -0.043473 -0.040472 4.937383 0.385925 0.375456 0.385375 10 H -0.004383 0.004238 0.385925 0.582460 -0.025101 -0.031913 11 H -0.000649 -0.000659 0.375456 -0.025101 0.556719 -0.025021 12 H 0.004293 -0.006337 0.385375 -0.031913 -0.025021 0.574970 13 C -0.001459 0.003166 -0.005264 0.000931 0.000087 -0.000126 14 H -0.001654 -0.000018 0.002628 0.003429 -0.000291 0.000037 15 H 0.000108 -0.000224 0.000020 -0.000230 0.000002 -0.000002 16 C 0.002627 -0.000041 0.000079 0.000067 0.000008 -0.000009 17 H 0.003900 -0.000211 0.000073 -0.000011 -0.000001 -0.000002 18 H -0.000359 0.000002 0.000003 0.000001 -0.000001 0.000000 19 H -0.000034 -0.000032 0.000000 0.000000 0.000000 0.000001 20 O -0.000003 0.000003 0.000005 0.000000 0.000000 -0.000022 21 C -0.000006 -0.000029 -0.000445 -0.000046 0.000009 -0.000555 22 H 0.000025 -0.000019 0.001011 0.000329 -0.000001 0.001693 23 H 0.000000 0.000000 0.000006 0.000000 0.000000 0.000009 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 26 H 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0.000000 13 14 15 16 17 18 1 Mg -0.008432 -0.002097 -0.001202 0.000512 -0.001138 -0.000498 2 Mg -0.000265 -0.000146 0.000276 0.000227 0.000439 -0.000107 3 Cl 0.000899 0.000009 0.000005 -0.005586 0.000071 0.000054 4 Cl -0.000014 -0.000003 -0.000007 -0.000011 -0.000002 0.000000 5 O 0.190051 -0.035026 -0.030933 -0.037427 -0.001698 0.002897 6 C -0.024976 -0.002028 0.003854 -0.006732 -0.000016 0.000175 7 H -0.001459 -0.001654 0.000108 0.002627 0.003900 -0.000359 8 H 0.003166 -0.000018 -0.000224 -0.000041 -0.000211 0.000002 9 C -0.005264 0.002628 0.000020 0.000079 0.000073 0.000003 10 H 0.000931 0.003429 -0.000230 0.000067 -0.000011 0.000001 11 H 0.000087 -0.000291 0.000002 0.000008 -0.000001 -0.000001 12 H -0.000126 0.000037 -0.000002 -0.000009 -0.000002 0.000000 13 C 4.744160 0.388277 0.389877 0.378960 -0.032989 -0.026210 14 H 0.388277 0.599818 -0.033616 -0.042784 -0.004897 0.000094 15 H 0.389877 -0.033616 0.577680 -0.042068 0.004641 -0.001483 16 C 0.378960 -0.042784 -0.042068 4.953990 0.385455 0.368800 17 H -0.032989 -0.004897 0.004641 0.385455 0.571046 -0.026133 18 H -0.026210 0.000094 -0.001483 0.368800 -0.026133 0.577106 19 H -0.028920 0.004104 -0.004950 0.384409 -0.024414 -0.020740 20 O -0.000558 -0.000011 0.000506 -0.000003 0.000000 0.000000 21 C 0.000021 0.000009 0.000107 -0.000003 0.000000 0.000000 22 H 0.000172 0.000024 -0.000150 0.000017 0.000000 0.000000 23 H -0.000001 0.000000 -0.000002 0.000000 0.000000 0.000000 24 C 0.000005 0.000000 -0.000060 0.000000 0.000000 0.000000 25 H -0.000003 0.000000 -0.000003 0.000000 0.000000 0.000000 26 H -0.000001 0.000000 0.000002 0.000000 0.000000 0.000000 27 C -0.000020 0.000000 0.000074 -0.000001 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000043 0.000000 0.000237 -0.000002 0.000000 0.000000 30 H -0.000003 0.000000 0.000011 0.000000 0.000000 0.000000 31 C -0.000006 0.000000 0.000003 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 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-0.000003 -0.000006 0.000025 0.000000 0.000000 8 H -0.000032 0.000003 -0.000029 -0.000019 0.000000 0.000000 9 C 0.000000 0.000005 -0.000445 0.001011 0.000006 0.000000 10 H 0.000000 0.000000 -0.000046 0.000329 0.000000 0.000000 11 H 0.000000 0.000000 0.000009 -0.000001 0.000000 0.000000 12 H 0.000001 -0.000022 -0.000555 0.001693 0.000009 0.000000 13 C -0.028920 -0.000558 0.000021 0.000172 -0.000001 0.000005 14 H 0.004104 -0.000011 0.000009 0.000024 0.000000 0.000000 15 H -0.004950 0.000506 0.000107 -0.000150 -0.000002 -0.000060 16 C 0.384409 -0.000003 -0.000003 0.000017 0.000000 0.000000 17 H -0.024414 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.020740 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.492311 -0.000003 0.000000 0.000001 0.000000 -0.000001 20 O -0.000003 8.388350 0.193749 -0.035364 -0.033647 0.183835 21 C 0.000000 0.193749 4.759947 0.385796 0.390202 -0.023470 22 H 0.000001 -0.035364 0.385796 0.601990 -0.030550 0.004036 23 H 0.000000 -0.033647 0.390202 -0.030550 0.581450 -0.001495 24 C -0.000001 0.183835 -0.023470 0.004036 -0.001495 4.759916 25 H -0.000001 -0.027248 0.003327 -0.000252 -0.000001 0.392274 26 H 0.000000 -0.033398 -0.001740 0.000012 -0.001359 0.385855 27 C 0.000001 -0.040899 -0.004588 -0.000036 0.002680 0.378794 28 H 0.000000 0.002869 0.000069 0.000003 -0.000287 -0.025381 29 H -0.000007 -0.001422 -0.000100 -0.000001 -0.000037 -0.028983 30 H 0.000000 -0.002069 0.000800 -0.000304 0.002660 -0.032837 31 C 0.000000 -0.039941 0.376382 -0.049966 -0.041163 -0.006220 32 H 0.000000 0.003057 -0.025688 -0.000703 -0.000199 0.000143 33 H 0.000000 -0.001333 -0.030817 -0.006069 0.004105 -0.000224 34 H 0.000000 -0.001553 -0.030895 0.004881 -0.005008 0.000780 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000037 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 39 C -0.000012 0.000000 0.000000 0.000000 0.000000 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0.381800 -0.026454 -0.029798 0.596670 31 C 0.000003 0.001255 0.000107 0.000007 -0.000009 0.000059 32 H 0.000001 -0.000291 0.000005 -0.000001 0.000000 0.000000 33 H -0.000019 0.000002 -0.000003 0.000000 0.000001 -0.000001 34 H -0.000306 0.003207 0.000053 0.000000 0.000000 -0.000013 35 C 0.000107 -0.000001 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000050 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 31 32 33 34 35 36 1 Mg 0.002985 -0.001222 0.010202 -0.000481 0.009823 0.000766 2 Mg 0.000060 -0.000026 0.000095 -0.000055 0.314998 -0.008087 3 Cl -0.000010 0.000000 -0.000008 -0.000001 -0.007188 0.000097 4 Cl -0.001483 0.000009 0.003095 -0.000028 -0.007879 0.000007 5 O -0.000069 -0.000001 -0.000041 -0.000001 0.000000 0.000000 6 C -0.000006 0.000000 0.000010 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H -0.000003 -0.000001 -0.000025 0.000000 0.000001 0.000000 9 C -0.000069 -0.000008 -0.000049 0.000002 0.000000 0.000000 10 H -0.000002 0.000000 0.000001 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 -0.000002 0.000000 0.000000 0.000000 12 H 0.000309 0.000063 0.000210 -0.000004 0.000000 0.000000 13 C -0.000006 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000003 0.000000 0.000001 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O -0.039941 0.003057 -0.001333 -0.001553 0.000000 0.000000 21 C 0.376382 -0.025688 -0.030817 -0.030895 0.000000 0.000000 22 H -0.049966 -0.000703 -0.006069 0.004881 0.000000 0.000000 23 H -0.041163 -0.000199 0.004105 -0.005008 0.000000 0.000000 24 C -0.006220 0.000143 -0.000224 0.000780 -0.000037 0.000000 25 H 0.000003 0.000001 -0.000019 -0.000306 0.000107 0.000000 26 H 0.001255 -0.000291 0.000002 0.003207 -0.000001 0.000000 27 C 0.000107 0.000005 -0.000003 0.000053 0.000000 0.000000 28 H 0.000007 -0.000001 0.000000 0.000000 0.000000 0.000000 29 H -0.000009 0.000000 0.000001 0.000000 0.000000 0.000000 30 H 0.000059 0.000000 -0.000001 -0.000013 0.000000 0.000000 31 C 4.952525 0.367996 0.385381 0.388675 0.000000 0.000000 32 H 0.367996 0.576427 -0.023379 -0.024756 0.000000 0.000000 33 H 0.385381 -0.023379 0.528498 -0.026748 0.000000 0.000000 34 H 0.388675 -0.024756 -0.026748 0.552468 0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 5.284991 0.386326 36 H 0.000000 0.000000 0.000000 0.000000 0.386326 0.598375 37 H 0.000000 0.000000 0.000000 0.000000 0.377369 -0.032695 38 H 0.000000 0.000000 0.000000 0.000000 0.350019 -0.031397 39 C 0.000000 0.000000 0.000000 0.000000 -0.017045 -0.000074 40 H 0.000000 0.000000 0.000000 0.000000 0.000082 -0.000284 41 H 0.000000 0.000000 0.000000 0.000000 -0.000144 -0.000650 42 H 0.000000 0.000000 0.000000 0.000000 0.000401 0.000028 37 38 39 40 41 42 1 Mg -0.000619 -0.005561 0.009754 0.000113 0.000380 -0.005538 2 Mg -0.012236 -0.010717 0.318749 -0.010483 -0.009745 -0.009959 3 Cl 0.000042 0.000021 -0.006797 -0.000037 0.000098 0.000027 4 Cl 0.000124 0.000351 -0.007502 0.000111 -0.000011 0.000144 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000002 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000003 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000001 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000012 0.000000 0.000000 0.000003 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 C 0.000002 0.000005 0.000000 0.000000 0.000000 0.000000 25 H -0.000014 0.000050 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 0.377369 0.350019 -0.017045 0.000082 -0.000144 0.000401 36 H -0.032695 -0.031397 -0.000074 -0.000284 -0.000650 0.000028 37 H 0.633165 -0.034031 0.000052 -0.000160 -0.000048 0.000010 38 H -0.034031 0.693445 0.000371 0.000018 0.000019 -0.000002 39 C 0.000052 0.000371 5.278806 0.381223 0.382757 0.348924 40 H -0.000160 0.000018 0.381223 0.620618 -0.033614 -0.033133 41 H -0.000048 0.000019 0.382757 -0.033614 0.615222 -0.032893 42 H 0.000010 -0.000002 0.348924 -0.033133 -0.032893 0.694476 Mulliken charges: 1 1 Mg 0.972378 2 Mg 0.745816 3 Cl -0.506890 4 Cl -0.484297 5 O -0.647406 6 C 0.020193 7 H 0.138471 8 H 0.168597 9 C -0.326921 10 H 0.119861 11 H 0.141454 12 H 0.125139 13 C 0.032683 14 H 0.124142 15 H 0.137525 16 C -0.340483 17 H 0.125887 18 H 0.126400 19 H 0.184658 20 O -0.641592 21 C 0.022505 22 H 0.126513 23 H 0.133902 24 C 0.026943 25 H 0.181183 26 H 0.127198 27 C -0.328553 28 H 0.137243 29 H 0.154526 30 H 0.109548 31 C -0.336798 32 H 0.128570 33 H 0.157118 34 H 0.139783 35 C -0.691823 36 H 0.087589 37 H 0.069037 38 H 0.037410 39 C -0.689191 40 H 0.075546 41 H 0.078630 42 H 0.037507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.972378 2 Mg 0.745816 3 Cl -0.506890 4 Cl -0.484297 5 O -0.647406 6 C 0.327261 9 C 0.059532 13 C 0.294350 16 C 0.096461 20 O -0.641592 21 C 0.282919 24 C 0.335324 27 C 0.072765 31 C 0.088672 35 C -0.497787 39 C -0.497508 Electronic spatial extent (au): = 5828.0937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.6299 Y= 7.6722 Z= -1.3375 Tot= 21.1183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.7057 YY= -111.2436 ZZ= -124.5417 XY= 15.7749 XZ= -3.7079 YZ= 0.9274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5420 YY= 10.9201 ZZ= -2.3781 XY= 15.7749 XZ= -3.7079 YZ= 0.9274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.2868 YYY= 123.0602 ZZZ= -5.1477 XYY= -39.0409 XXY= 13.5292 XXZ= -2.5909 XZZ= 13.4419 YZZ= 16.0641 YYZ= -6.1765 XYZ= -7.3799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4236.6017 YYYY= -2873.9575 ZZZZ= -1704.2861 XXXY= 315.9980 XXXZ= -70.1251 YYYX= 347.6040 YYYZ= 6.7247 ZZZX= -1.1313 ZZZY= 26.2429 XXYY= -1170.7858 XXZZ= -876.6914 YYZZ= -699.2660 XXYZ= 12.4702 YYXZ= -29.1143 ZZXY= 85.1506 N-N= 9.677474821186D+02 E-N=-3.268065047297D+03 KE= 5.555752480683D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8653 LenP2D= 23255. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.022920878 -0.008309432 -0.003537278 2 12 0.042245204 -0.016633656 -0.000061369 3 17 -0.019552825 0.007597184 0.007647987 4 17 -0.023806140 0.009661412 -0.008412224 5 8 -0.004392227 -0.002663799 0.002303283 6 6 -0.002299483 -0.001808514 0.001044845 7 1 0.000682692 0.000386638 0.000310732 8 1 0.000706922 -0.000969411 0.000532467 9 6 -0.000108326 -0.000155251 0.000301575 10 1 0.000292063 -0.000262481 0.000139014 11 1 0.000102560 0.000257800 -0.000027217 12 1 -0.000506143 0.000158832 0.000234947 13 6 -0.000318305 0.000228272 -0.003744830 14 1 0.000773226 0.000289174 0.000711826 15 1 0.000138828 -0.000049458 0.000085271 16 6 0.000509512 0.000372922 0.000856337 17 1 0.000099573 0.000025819 -0.000178423 18 1 -0.000104345 0.000149935 0.000398277 19 1 -0.000055477 0.000161043 0.000104764 20 8 -0.001556589 0.000993447 0.002923696 21 6 -0.000914773 0.003807255 -0.000859145 22 1 -0.000345782 -0.000011105 0.000054678 23 1 -0.000177235 -0.000254205 0.000373277 24 6 0.001070025 0.002527056 0.000089737 25 1 -0.000409827 -0.001343673 -0.000915555 26 1 -0.000447071 -0.000337633 -0.000030440 27 6 0.000197467 -0.000488744 -0.000299307 28 1 -0.000210762 -0.000112552 0.000012750 29 1 0.000235685 0.000098411 0.000390376 30 1 0.000274496 0.000137045 0.000043810 31 6 0.000191149 0.000819782 -0.001063125 32 1 0.000562554 -0.000461785 0.000049763 33 1 0.000070318 -0.000037447 0.000906058 34 1 -0.000344270 -0.000320002 0.000557152 35 6 -0.029648427 -0.003859466 -0.002924489 36 1 0.011715094 -0.007336987 0.011103849 37 1 0.010476606 0.005240792 -0.015649739 38 1 0.004223097 0.022188638 0.008038066 39 6 -0.019744834 0.022979969 -0.000091652 40 1 0.009631620 -0.005803432 -0.015150593 41 1 0.009825947 -0.005966280 0.014342923 42 1 -0.012002676 -0.020896113 -0.000612073 ------------------------------------------------------------------- Cartesian Forces: Max 0.042245204 RMS 0.008149931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021619646 RMS 0.004626013 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00232 0.00492 0.00495 0.00517 0.00548 Eigenvalues --- 0.00769 0.00769 0.00782 0.00848 0.00863 Eigenvalues --- 0.00950 0.01527 0.01540 0.02444 0.02478 Eigenvalues --- 0.04225 0.04292 0.04399 0.04419 0.04933 Eigenvalues --- 0.05287 0.05299 0.05310 0.05335 0.05492 Eigenvalues --- 0.05508 0.05555 0.05560 0.05769 0.05820 Eigenvalues --- 0.05852 0.05891 0.06067 0.06067 0.06067 Eigenvalues --- 0.06067 0.06158 0.07069 0.07930 0.08802 Eigenvalues --- 0.09142 0.09419 0.09458 0.09657 0.09678 Eigenvalues --- 0.09919 0.09937 0.10533 0.11056 0.11056 Eigenvalues --- 0.12677 0.12713 0.12842 0.12876 0.13616 Eigenvalues --- 0.14510 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 0.16000 0.16000 0.16000 0.16094 Eigenvalues --- 0.16129 0.16237 0.20156 0.21935 0.21947 Eigenvalues --- 0.21960 0.21970 0.23872 0.24156 0.24163 Eigenvalues --- 0.24415 0.30298 0.30322 0.30479 0.30711 Eigenvalues --- 0.34184 0.34191 0.34197 0.34232 0.34253 Eigenvalues --- 0.34262 0.34264 0.34278 0.34316 0.34338 Eigenvalues --- 0.34345 0.34363 0.34366 0.34377 0.34398 Eigenvalues --- 0.34407 0.34423 0.34449 0.34565 0.34643 Eigenvalues --- 0.35883 0.36494 0.36636 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37464 RFO step: Lambda=-2.54648875D-02 EMin= 2.31803086D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.04817600 RMS(Int)= 0.00081044 Iteration 2 RMS(Cart)= 0.00098776 RMS(Int)= 0.00041528 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00041528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74321 -0.01127 0.00000 -0.09577 -0.09686 4.64635 R2 4.74321 -0.01413 0.00000 -0.11704 -0.11816 4.62505 R3 3.72416 0.00544 0.00000 0.02544 0.02544 3.74960 R4 3.72904 0.00497 0.00000 0.02336 0.02336 3.75240 R5 4.79266 0.00835 0.00000 0.07654 0.07762 4.87028 R6 4.72580 0.01153 0.00000 0.09614 0.09718 4.82298 R7 4.02512 0.00689 0.00000 0.04451 0.04451 4.06963 R8 4.02512 0.00636 0.00000 0.04104 0.04104 4.06616 R9 2.76616 0.00365 0.00000 0.00820 0.00820 2.77436 R10 2.76399 0.00089 0.00000 0.00201 0.00201 2.76600 R11 2.06621 -0.00061 0.00000 -0.00144 -0.00144 2.06477 R12 2.06387 0.00097 0.00000 0.00229 0.00229 2.06616 R13 2.87019 0.00046 0.00000 0.00123 0.00123 2.87142 R14 2.06863 -0.00035 0.00000 -0.00083 -0.00083 2.06780 R15 2.06887 -0.00021 0.00000 -0.00050 -0.00050 2.06836 R16 2.06801 0.00011 0.00000 0.00027 0.00027 2.06827 R17 2.07008 -0.00067 0.00000 -0.00161 -0.00161 2.06847 R18 2.06664 -0.00007 0.00000 -0.00016 -0.00016 2.06648 R19 2.87326 -0.00093 0.00000 -0.00249 -0.00249 2.87076 R20 2.06698 -0.00012 0.00000 -0.00030 -0.00030 2.06668 R21 2.06998 -0.00032 0.00000 -0.00077 -0.00077 2.06922 R22 2.06580 -0.00005 0.00000 -0.00011 -0.00011 2.06569 R23 2.75153 0.00210 0.00000 0.00461 0.00461 2.75614 R24 2.77566 0.00106 0.00000 0.00242 0.00242 2.77807 R25 2.06716 0.00026 0.00000 0.00062 0.00062 2.06778 R26 2.06891 -0.00032 0.00000 -0.00076 -0.00076 2.06815 R27 2.87374 0.00055 0.00000 0.00147 0.00147 2.87521 R28 2.06258 0.00022 0.00000 0.00051 0.00051 2.06310 R29 2.06764 -0.00032 0.00000 -0.00075 -0.00075 2.06689 R30 2.86568 -0.00038 0.00000 -0.00100 -0.00100 2.86469 R31 2.06904 -0.00021 0.00000 -0.00050 -0.00050 2.06854 R32 2.06648 -0.00030 0.00000 -0.00072 -0.00072 2.06576 R33 2.06940 -0.00020 0.00000 -0.00048 -0.00048 2.06892 R34 2.07020 -0.00057 0.00000 -0.00137 -0.00137 2.06883 R35 2.06721 0.00049 0.00000 0.00116 0.00116 2.06837 R36 2.06753 -0.00048 0.00000 -0.00115 -0.00115 2.06637 R37 2.02201 0.01772 0.00000 0.03912 0.03912 2.06112 R38 2.02201 0.01916 0.00000 0.04230 0.04230 2.06431 R39 2.02201 0.02156 0.00000 0.04761 0.04761 2.06961 R40 2.02201 0.01869 0.00000 0.04127 0.04127 2.06328 R41 2.02201 0.01830 0.00000 0.04041 0.04041 2.06242 R42 2.02201 0.02162 0.00000 0.04774 0.04774 2.06974 A1 1.75749 0.00331 0.00000 0.01916 0.01794 1.77542 A2 1.91906 -0.00006 0.00000 0.00396 0.00438 1.92344 A3 1.81752 -0.00165 0.00000 -0.00368 -0.00313 1.81439 A4 1.97089 -0.00321 0.00000 -0.01669 -0.01638 1.95452 A5 2.10739 -0.00230 0.00000 -0.01307 -0.01272 2.09468 A6 1.87598 0.00399 0.00000 0.01304 0.01258 1.88855 A7 1.74934 -0.00812 0.00000 -0.07809 -0.07764 1.67170 A8 1.94046 -0.00269 0.00000 -0.01376 -0.01600 1.92445 A9 1.94046 -0.00175 0.00000 -0.00789 -0.00978 1.93068 A10 1.94046 -0.00227 0.00000 -0.01088 -0.01328 1.92718 A11 1.94046 -0.00199 0.00000 -0.00865 -0.01063 1.92983 A12 1.94452 0.01428 0.00000 0.09997 0.09985 2.04437 A13 1.38192 0.00240 0.00000 0.02888 0.02935 1.41127 A14 1.39365 0.00241 0.00000 0.02987 0.03017 1.42382 A15 2.07593 0.00202 0.00000 0.00594 0.00591 2.08183 A16 2.17394 -0.00351 0.00000 -0.01226 -0.01226 2.16168 A17 2.00658 0.00137 0.00000 0.00391 0.00389 2.01047 A18 1.88411 -0.00048 0.00000 -0.00207 -0.00207 1.88204 A19 1.84237 -0.00015 0.00000 0.00095 0.00094 1.84331 A20 1.94171 0.00097 0.00000 0.00448 0.00447 1.94618 A21 1.89014 -0.00033 0.00000 -0.00463 -0.00463 1.88551 A22 1.95526 -0.00005 0.00000 -0.00008 -0.00007 1.95518 A23 1.94545 -0.00001 0.00000 0.00110 0.00109 1.94654 A24 1.95756 -0.00040 0.00000 -0.00201 -0.00201 1.95556 A25 1.90755 0.00001 0.00000 -0.00021 -0.00021 1.90734 A26 1.93640 0.00088 0.00000 0.00455 0.00455 1.94094 A27 1.88193 0.00005 0.00000 -0.00045 -0.00045 1.88148 A28 1.89772 -0.00019 0.00000 -0.00047 -0.00047 1.89725 A29 1.88032 -0.00038 0.00000 -0.00155 -0.00155 1.87877 A30 1.87892 -0.00023 0.00000 -0.00343 -0.00342 1.87550 A31 1.83284 0.00056 0.00000 0.00140 0.00140 1.83424 A32 1.96684 -0.00138 0.00000 -0.00569 -0.00569 1.96115 A33 1.88099 -0.00012 0.00000 0.00161 0.00160 1.88259 A34 1.95927 0.00105 0.00000 0.00548 0.00546 1.96473 A35 1.93839 0.00011 0.00000 0.00052 0.00051 1.93890 A36 1.95480 0.00035 0.00000 0.00175 0.00175 1.95655 A37 1.90015 -0.00038 0.00000 -0.00192 -0.00192 1.89823 A38 1.93526 -0.00026 0.00000 -0.00118 -0.00118 1.93408 A39 1.87895 0.00001 0.00000 -0.00003 -0.00003 1.87892 A40 1.90078 0.00000 0.00000 0.00025 0.00025 1.90102 A41 1.89208 0.00028 0.00000 0.00116 0.00115 1.89323 A42 2.06575 0.00572 0.00000 0.01891 0.01891 2.08466 A43 2.15734 -0.00406 0.00000 -0.01353 -0.01353 2.14381 A44 2.02254 -0.00167 0.00000 -0.00542 -0.00541 2.01712 A45 1.83811 0.00016 0.00000 0.00079 0.00079 1.83890 A46 1.87893 0.00035 0.00000 0.00237 0.00237 1.88130 A47 1.95863 -0.00032 0.00000 -0.00087 -0.00087 1.95775 A48 1.87659 -0.00013 0.00000 -0.00115 -0.00115 1.87544 A49 1.94963 0.00001 0.00000 -0.00052 -0.00052 1.94911 A50 1.95569 -0.00005 0.00000 -0.00048 -0.00048 1.95522 A51 1.85130 -0.00052 0.00000 -0.00552 -0.00553 1.84577 A52 1.87600 -0.00014 0.00000 0.00085 0.00085 1.87685 A53 1.93566 0.00041 0.00000 0.00034 0.00033 1.93599 A54 1.88337 0.00067 0.00000 0.00615 0.00615 1.88952 A55 1.95132 -0.00062 0.00000 -0.00501 -0.00502 1.94630 A56 1.96103 0.00017 0.00000 0.00305 0.00305 1.96409 A57 1.90312 0.00020 0.00000 0.00083 0.00083 1.90395 A58 1.93224 -0.00048 0.00000 -0.00223 -0.00223 1.93001 A59 1.95279 0.00003 0.00000 0.00028 0.00028 1.95307 A60 1.88391 0.00008 0.00000 0.00017 0.00017 1.88409 A61 1.88442 -0.00013 0.00000 -0.00065 -0.00065 1.88378 A62 1.90548 0.00030 0.00000 0.00163 0.00163 1.90711 A63 1.90904 0.00011 0.00000 0.00004 0.00004 1.90908 A64 1.94340 0.00082 0.00000 0.00384 0.00384 1.94724 A65 1.94264 0.00063 0.00000 0.00351 0.00350 1.94614 A66 1.89786 -0.00068 0.00000 -0.00422 -0.00422 1.89364 A67 1.88355 -0.00035 0.00000 -0.00156 -0.00156 1.88199 A68 1.88582 -0.00060 0.00000 -0.00197 -0.00198 1.88384 A69 1.91063 -0.00298 0.00000 -0.01735 -0.01724 1.89339 A70 1.91063 0.00321 0.00000 0.01485 0.01423 1.92486 A71 1.91063 0.01466 0.00000 0.07303 0.07248 1.98311 A72 1.91063 -0.00177 0.00000 -0.01560 -0.01554 1.89510 A73 1.91063 -0.00568 0.00000 -0.02617 -0.02603 1.88461 A74 1.91063 -0.00745 0.00000 -0.02875 -0.02990 1.88073 A75 1.91063 0.00079 0.00000 0.00218 0.00182 1.91245 A76 1.91063 -0.00071 0.00000 -0.00548 -0.00566 1.90497 A77 1.91063 0.01491 0.00000 0.07428 0.07379 1.98442 A78 1.91063 -0.00172 0.00000 -0.01552 -0.01553 1.89510 A79 1.91063 -0.00687 0.00000 -0.02827 -0.02889 1.88175 A80 1.91063 -0.00639 0.00000 -0.02718 -0.02750 1.88313 D1 -0.02819 0.00002 0.00000 -0.00388 -0.00397 -0.03216 D2 -2.11141 0.00199 0.00000 0.00353 0.00346 -2.10795 D3 2.16635 -0.00174 0.00000 -0.01138 -0.01141 2.15494 D4 0.02853 -0.00004 0.00000 0.00381 0.00389 0.03241 D5 2.07390 0.00041 0.00000 0.01223 0.01202 2.08593 D6 -1.95548 0.00068 0.00000 0.00050 0.00079 -1.95469 D7 2.19582 0.00026 0.00000 -0.00607 -0.00669 2.18912 D8 -0.68649 0.00059 0.00000 0.00467 0.00402 -0.68247 D9 0.24823 -0.00195 0.00000 -0.02252 -0.02196 0.22627 D10 -2.63407 -0.00163 0.00000 -0.01178 -0.01125 -2.64532 D11 -2.11942 0.00040 0.00000 -0.00157 -0.00147 -2.12090 D12 1.28146 0.00072 0.00000 0.00916 0.00924 1.29070 D13 2.99121 0.00015 0.00000 0.00417 0.00471 2.99591 D14 -0.45379 -0.00009 0.00000 0.00338 0.00389 -0.44990 D15 -1.33947 0.00197 0.00000 0.01911 0.01863 -1.32083 D16 1.49872 0.00172 0.00000 0.01832 0.01782 1.51654 D17 0.95553 -0.00074 0.00000 -0.00431 -0.00434 0.95119 D18 -2.48947 -0.00099 0.00000 -0.00510 -0.00515 -2.49462 D19 0.02825 -0.00023 0.00000 0.00212 0.00210 0.03035 D20 -2.02467 0.00778 0.00000 0.06171 0.06047 -1.96420 D21 2.08117 -0.00755 0.00000 -0.05254 -0.05160 2.02957 D22 -0.02819 0.00021 0.00000 -0.00224 -0.00224 -0.03043 D23 2.02473 -0.00810 0.00000 -0.06397 -0.06286 1.96187 D24 -2.08111 0.00735 0.00000 0.05185 0.05076 -2.03035 D25 -2.83138 -0.00564 0.00000 -0.04857 -0.04814 -2.87952 D26 -0.73699 -0.00767 0.00000 -0.06921 -0.06908 -0.80606 D27 1.35741 -0.00584 0.00000 -0.05061 -0.04982 1.30759 D28 1.51873 0.00696 0.00000 0.05977 0.05937 1.57810 D29 -2.67006 0.00494 0.00000 0.03913 0.03843 -2.63163 D30 -0.57566 0.00676 0.00000 0.05774 0.05769 -0.51797 D31 -0.65632 0.00066 0.00000 0.00503 0.00494 -0.65139 D32 1.43807 -0.00136 0.00000 -0.01561 -0.01600 1.42207 D33 -2.75072 0.00046 0.00000 0.00299 0.00326 -2.74746 D34 1.03220 0.00703 0.00000 0.06342 0.06330 1.09550 D35 3.12660 0.00496 0.00000 0.04238 0.04203 -3.11456 D36 -1.06219 0.00583 0.00000 0.05122 0.05087 -1.01132 D37 2.96527 -0.00490 0.00000 -0.04038 -0.03991 2.92536 D38 -1.22352 -0.00697 0.00000 -0.06142 -0.06119 -1.28470 D39 0.87088 -0.00610 0.00000 -0.05258 -0.05235 0.81853 D40 -1.14285 0.00125 0.00000 0.01311 0.01324 -1.12962 D41 0.95154 -0.00082 0.00000 -0.00792 -0.00804 0.94350 D42 3.04594 0.00005 0.00000 0.00092 0.00080 3.04674 D43 -2.29828 0.00089 0.00000 0.01028 0.01031 -2.28797 D44 -0.27992 0.00021 0.00000 0.00447 0.00450 -0.27542 D45 1.83291 0.00065 0.00000 0.00890 0.00894 1.84185 D46 0.60823 -0.00014 0.00000 -0.00187 -0.00191 0.60632 D47 2.62659 -0.00081 0.00000 -0.00768 -0.00772 2.61887 D48 -1.54376 -0.00038 0.00000 -0.00325 -0.00328 -1.54704 D49 -2.63161 -0.00015 0.00000 -0.00841 -0.00838 -2.63999 D50 -0.63066 -0.00012 0.00000 -0.00742 -0.00741 -0.63806 D51 1.48166 -0.00040 0.00000 -0.00909 -0.00908 1.47258 D52 0.76009 0.00004 0.00000 0.00156 0.00154 0.76163 D53 2.76104 0.00007 0.00000 0.00254 0.00252 2.76356 D54 -1.40983 -0.00021 0.00000 0.00087 0.00085 -1.40898 D55 1.01964 0.00004 0.00000 0.00165 0.00165 1.02129 D56 3.10575 -0.00014 0.00000 -0.00032 -0.00032 3.10544 D57 -1.10645 -0.00007 0.00000 0.00041 0.00041 -1.10604 D58 -1.09110 0.00000 0.00000 0.00121 0.00120 -1.08990 D59 0.99501 -0.00018 0.00000 -0.00076 -0.00076 0.99425 D60 3.06599 -0.00011 0.00000 -0.00003 -0.00003 3.06596 D61 3.07092 0.00047 0.00000 0.00645 0.00645 3.07736 D62 -1.12616 0.00029 0.00000 0.00448 0.00448 -1.12168 D63 0.94483 0.00036 0.00000 0.00521 0.00521 0.95003 D64 1.10517 -0.00015 0.00000 -0.00161 -0.00161 1.10356 D65 -3.10222 -0.00016 0.00000 -0.00182 -0.00182 -3.10404 D66 -1.02210 -0.00021 0.00000 -0.00231 -0.00232 -1.02442 D67 -1.01988 0.00039 0.00000 0.00302 0.00303 -1.01685 D68 1.05592 0.00038 0.00000 0.00281 0.00282 1.05874 D69 3.13603 0.00033 0.00000 0.00232 0.00232 3.13835 D70 -3.12706 -0.00026 0.00000 -0.00320 -0.00320 -3.13026 D71 -1.05126 -0.00028 0.00000 -0.00340 -0.00341 -1.05467 D72 1.02885 -0.00032 0.00000 -0.00390 -0.00390 1.02495 D73 -0.73632 -0.00034 0.00000 -0.00108 -0.00108 -0.73740 D74 -2.73476 -0.00042 0.00000 -0.00120 -0.00120 -2.73596 D75 1.38848 -0.00040 0.00000 -0.00170 -0.00170 1.38678 D76 2.68551 0.00043 0.00000 0.00148 0.00148 2.68699 D77 0.68706 0.00035 0.00000 0.00136 0.00136 0.68842 D78 -1.47288 0.00037 0.00000 0.00086 0.00086 -1.47202 D79 -0.27802 0.00007 0.00000 0.00617 0.00615 -0.27187 D80 -2.28920 -0.00039 0.00000 0.00139 0.00138 -2.28782 D81 1.84408 -0.00077 0.00000 -0.00317 -0.00318 1.84089 D82 2.56701 0.00102 0.00000 0.00932 0.00933 2.57634 D83 0.55584 0.00056 0.00000 0.00454 0.00456 0.56039 D84 -1.59408 0.00019 0.00000 -0.00002 0.00000 -1.59408 D85 -3.12029 0.00018 0.00000 0.00229 0.00229 -3.11800 D86 -1.02227 -0.00008 0.00000 -0.00050 -0.00051 -1.02278 D87 1.08313 0.00015 0.00000 0.00203 0.00203 1.08516 D88 -1.06052 0.00018 0.00000 0.00237 0.00237 -1.05816 D89 1.03750 -0.00008 0.00000 -0.00043 -0.00043 1.03707 D90 -3.14028 0.00016 0.00000 0.00210 0.00210 -3.13818 D91 1.04646 -0.00001 0.00000 0.00018 0.00018 1.04664 D92 -3.13870 -0.00027 0.00000 -0.00261 -0.00261 -3.14132 D93 -1.03330 -0.00004 0.00000 -0.00008 -0.00008 -1.03338 D94 3.11694 0.00037 0.00000 0.00502 0.00501 3.12195 D95 -1.09613 0.00031 0.00000 0.00440 0.00440 -1.09172 D96 1.03364 0.00037 0.00000 0.00510 0.00510 1.03874 D97 -1.10393 -0.00041 0.00000 -0.00494 -0.00494 -1.10886 D98 0.96620 -0.00047 0.00000 -0.00555 -0.00555 0.96065 D99 3.09596 -0.00040 0.00000 -0.00485 -0.00485 3.09111 D100 1.01684 0.00014 0.00000 0.00160 0.00160 1.01844 D101 3.08696 0.00008 0.00000 0.00099 0.00099 3.08795 D102 -1.06646 0.00014 0.00000 0.00169 0.00169 -1.06477 Item Value Threshold Converged? Maximum Force 0.021620 0.000450 NO RMS Force 0.004626 0.000300 NO Maximum Displacement 0.235882 0.001800 NO RMS Displacement 0.047695 0.001200 NO Predicted change in Energy=-1.429050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.732647 0.079547 0.051998 2 12 0 2.310381 -1.098061 0.218042 3 17 0 0.839220 -0.395506 -1.778022 4 17 0 0.553076 -0.631946 2.009242 5 8 0 -2.390913 -0.986147 -0.174962 6 6 0 -2.848457 -1.845175 0.924188 7 1 0 -3.066763 -2.831994 0.509008 8 1 0 -1.992337 -1.942985 1.597198 9 6 0 -4.051030 -1.247291 1.634965 10 1 0 -4.892152 -1.085737 0.953966 11 1 0 -4.383745 -1.932416 2.421032 12 1 0 -3.796671 -0.294984 2.110679 13 6 0 -3.028446 -1.236868 -1.468452 14 1 0 -4.100440 -1.363645 -1.287120 15 1 0 -2.891398 -0.313051 -2.037307 16 6 0 -2.415770 -2.422117 -2.194818 17 1 0 -2.553482 -3.357536 -1.645202 18 1 0 -2.908084 -2.532402 -3.166646 19 1 0 -1.347382 -2.264221 -2.363689 20 8 0 -1.188598 1.996483 -0.193768 21 6 0 -2.250379 2.589747 0.611116 22 1 0 -3.051419 1.844539 0.628933 23 1 0 -2.628156 3.464996 0.073557 24 6 0 -0.291367 2.949750 -0.862674 25 1 0 0.685256 2.463046 -0.897774 26 1 0 -0.211544 3.832503 -0.221845 27 6 0 -0.796000 3.284444 -2.252408 28 1 0 -0.118488 4.009628 -2.714245 29 1 0 -0.811886 2.390341 -2.881146 30 1 0 -1.797230 3.726687 -2.227827 31 6 0 -1.778834 2.941580 2.014260 32 1 0 -2.614766 3.359640 2.584327 33 1 0 -1.402471 2.061311 2.544811 34 1 0 -0.980844 3.688889 1.993377 35 6 0 3.974992 0.251840 0.429299 36 1 0 4.711442 -0.207974 1.089479 37 1 0 4.442205 0.431871 -0.541579 38 1 0 3.700871 1.223655 0.853421 39 6 0 2.757593 -3.200809 0.126709 40 1 0 3.334338 -3.413291 -0.775693 41 1 0 3.357095 -3.477356 0.995754 42 1 0 1.868202 -3.839890 0.114216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.267163 0.000000 3 Cl 2.458742 2.577240 0.000000 4 Cl 2.447470 2.552212 3.805411 0.000000 5 O 1.984204 4.719020 3.654096 3.682836 0.000000 6 C 2.990305 5.260270 4.796086 3.770901 1.468130 7 H 3.759525 5.657284 5.140397 4.493789 2.081282 8 H 2.839911 4.596667 4.669530 2.892702 2.053034 9 C 3.908702 6.519011 6.023999 4.660099 2.469821 10 H 4.412813 7.240043 6.386611 5.565073 2.746013 11 H 4.794876 7.096524 6.875573 5.121815 3.406756 12 H 3.710348 6.443842 6.051742 4.363958 2.770923 13 C 3.052116 5.600590 3.970210 5.028677 1.463703 14 H 3.901034 6.590499 5.057521 5.749486 2.074098 15 H 3.029775 5.723753 3.740527 5.323595 2.042517 16 C 3.760241 5.469143 3.856920 5.449117 2.478396 17 H 4.243757 5.677506 4.505740 5.516748 2.794910 18 H 4.681290 6.383246 4.531765 6.510083 3.407131 19 H 3.421504 4.626499 2.935359 5.039701 2.740977 20 O 1.985683 4.689206 3.513335 3.846469 3.215898 21 C 2.986173 5.878348 4.915825 4.493709 3.663972 22 H 2.970649 6.129978 5.093948 4.585915 3.015842 23 H 3.880037 6.725438 5.509494 5.536429 4.464384 24 C 3.044572 4.931716 3.647853 4.667926 4.513572 25 H 2.931481 4.070327 2.994973 4.248199 4.677842 26 H 3.798845 5.555545 4.626214 5.049129 5.288785 27 C 3.947868 5.912620 4.054753 5.943045 5.009739 28 H 4.845083 6.370730 4.604229 6.656316 6.047284 29 H 3.734887 5.614488 3.421109 5.908743 4.606239 30 H 4.430866 6.792123 4.913824 6.517237 5.174700 31 C 3.624392 6.022191 5.689618 4.267074 4.538103 32 H 4.551272 7.051772 6.712767 5.128227 5.152636 33 H 3.254254 5.401922 5.454173 3.371146 4.202521 34 H 4.105838 6.074445 5.849647 4.585061 5.342841 35 C 4.725876 2.153553 3.889009 3.871280 6.513256 36 H 5.549517 2.704950 4.822016 4.279922 7.255882 37 H 5.220685 2.731737 3.898056 4.771134 6.988325 38 H 4.648370 2.779844 4.211320 3.832466 6.561298 39 C 4.790416 2.151717 3.895879 3.873356 5.612740 40 H 5.424514 2.719611 4.041943 4.819457 6.247432 41 H 5.501656 2.713206 4.850909 4.121413 6.373092 42 H 4.704282 2.779196 4.062407 3.951150 5.134933 6 7 8 9 10 6 C 0.000000 7 H 1.092631 0.000000 8 H 1.093367 1.768866 0.000000 9 C 1.519491 2.178955 2.173393 0.000000 10 H 2.180441 2.565043 3.091528 1.094232 0.000000 11 H 2.145988 2.489883 2.529357 1.094531 1.768509 12 H 2.170245 3.087804 2.497036 1.094482 1.778582 13 C 2.475310 2.540914 3.312149 3.267565 3.060123 14 H 2.586352 2.539806 3.619257 2.924818 2.393013 15 H 3.334622 3.586021 4.083457 3.962718 3.680730 16 C 3.201293 2.811132 3.845549 4.326838 4.222940 17 H 2.995999 2.276021 3.581759 4.177952 4.169667 18 H 4.148585 3.691255 4.886739 5.100324 4.796750 19 H 3.638538 3.395736 4.025889 4.932858 4.996103 20 O 4.331662 5.228345 4.401473 4.696791 4.953149 21 C 4.486006 5.483811 4.645923 4.360444 4.539350 22 H 3.707069 4.678096 4.050250 3.401578 3.475696 23 H 5.382381 6.327249 5.654379 5.164128 5.158486 24 C 5.720393 6.558422 5.734381 6.163474 6.383773 25 H 5.862375 6.640341 5.727783 6.527922 6.865150 26 H 6.364176 7.287108 6.311609 6.632775 6.890553 27 C 6.373095 7.084673 6.601265 6.800258 6.793952 28 H 7.414152 8.117233 7.585080 7.875005 7.887102 29 H 6.047131 6.621963 6.342455 6.642264 6.590886 30 H 6.487367 7.219299 6.842080 6.688888 6.546890 31 C 5.024478 6.103991 4.906985 4.780521 5.199640 32 H 5.468160 6.545807 5.429519 4.918125 5.254136 33 H 4.469667 5.555069 4.156957 4.334689 4.961106 34 H 5.937761 7.005449 5.735685 5.824120 6.259054 35 C 7.155546 7.687828 6.464538 8.253367 8.982796 36 H 7.736913 8.229393 6.943248 8.840739 9.644576 37 H 7.777349 8.254764 7.184541 8.927036 9.574445 38 H 7.233009 7.897327 6.556937 8.173638 8.898508 39 C 5.822500 5.848529 5.128966 7.242128 7.979754 40 H 6.601177 6.554575 6.013807 8.065141 8.722635 41 H 6.417010 6.474516 5.597540 7.762867 8.589043 42 H 5.184767 5.052286 4.549862 6.638642 7.347988 11 12 13 14 15 11 H 0.000000 12 H 1.766964 0.000000 13 C 4.177165 3.779880 0.000000 14 H 3.762201 3.574822 1.094588 0.000000 15 H 4.972548 4.245661 1.093534 1.768703 0.000000 16 C 5.041706 4.996888 1.519143 2.186868 2.167762 17 H 4.681356 5.003138 2.180382 2.548903 3.088175 18 H 5.810310 5.800499 2.139336 2.514025 2.490221 19 H 5.676544 5.467803 2.163996 3.090204 2.509497 20 O 5.699333 4.166934 3.932483 4.578723 3.410589 21 C 5.317613 3.600192 4.424136 4.759762 3.981368 22 H 4.387722 2.707126 3.727549 3.881256 3.433605 23 H 6.142051 4.433142 4.964429 5.228273 4.335745 24 C 7.166996 5.626391 5.038486 5.770144 4.334258 25 H 7.485274 6.061780 5.273198 6.139873 4.668801 26 H 7.591203 5.943901 5.931905 6.577103 5.259576 27 C 7.869472 6.391624 5.103006 5.784102 4.168805 28 H 8.937079 7.438992 6.127444 6.838471 5.180041 29 H 7.717351 6.406108 4.479452 5.239076 3.513512 30 H 7.767071 6.244536 5.170050 5.665790 4.189628 31 C 5.541378 3.815273 5.581241 5.901180 5.314661 32 H 5.582277 3.870080 6.141990 6.285281 5.909712 33 H 4.985295 3.387150 5.443166 5.804572 5.371248 34 H 6.584960 4.879947 6.359246 6.783925 5.992675 35 C 8.866029 7.970244 7.407149 8.412401 7.317826 36 H 9.352496 8.569621 8.216295 9.199623 8.221376 37 H 9.605431 8.685727 7.710668 8.761077 7.521558 38 H 8.819252 7.752425 7.531864 8.493320 7.360421 39 C 7.607328 7.438973 6.315049 7.239247 6.703224 40 H 8.484153 8.300980 6.760308 7.729070 7.068448 41 H 8.021151 7.908661 7.201891 8.080477 7.632559 42 H 6.931573 6.974454 5.766951 6.612127 6.302495 16 17 18 19 20 16 C 0.000000 17 H 1.093641 0.000000 18 H 1.094982 1.766743 0.000000 19 H 1.093115 1.779393 1.775514 0.000000 20 O 5.003417 5.712714 5.683787 4.784074 0.000000 21 C 5.746252 6.368126 6.398474 5.764189 1.458485 22 H 5.155771 5.699230 5.795220 5.361104 2.042064 23 H 6.312586 7.036097 6.822467 6.356451 2.073721 24 C 5.928293 6.746212 6.496883 5.527541 1.470094 25 H 5.929883 6.702780 6.558534 5.350475 2.055391 26 H 6.918924 7.694627 7.513667 6.561072 2.079998 27 C 5.932269 6.897343 6.255592 5.577104 2.459873 28 H 6.849427 7.832443 7.126336 6.402675 3.398631 29 H 5.118911 6.131787 5.358074 4.713753 2.742086 30 H 6.179925 7.148258 6.425851 6.009309 2.738875 31 C 6.847721 7.326023 7.621120 6.815640 2.473252 32 H 7.503902 7.938081 8.238682 7.597166 3.407340 33 H 6.602422 6.945858 7.482633 6.542677 2.747682 34 H 7.546150 8.084835 8.309305 7.386331 2.773265 35 C 7.407960 7.742876 8.249822 6.516058 5.485860 36 H 8.153907 8.377192 9.031874 7.270618 6.427817 37 H 7.609879 8.032261 8.348930 6.641409 5.854479 38 H 7.745754 8.145389 8.599255 6.928199 5.059721 39 C 5.723594 5.601049 6.587325 4.891840 6.533527 40 H 6.005005 5.951939 6.742437 5.075490 7.075397 41 H 6.679764 6.474869 7.580962 5.906747 7.213959 42 H 5.068938 4.783253 5.940244 4.354622 6.595615 21 22 23 24 25 21 C 0.000000 22 H 1.094220 0.000000 23 H 1.094416 1.764504 0.000000 24 C 2.477778 3.326299 2.569550 0.000000 25 H 3.303143 4.083640 3.595286 1.091744 0.000000 26 H 2.528857 3.569414 2.462182 1.093749 1.771028 27 C 3.285969 3.932222 2.966396 1.515927 2.168835 28 H 4.197505 4.946366 3.790369 2.140454 2.517437 29 H 3.782184 4.199293 3.630976 2.158265 2.486058 30 H 3.091533 3.643700 2.460749 2.175982 3.086837 31 C 1.521497 2.177636 2.182119 3.238730 3.844564 32 H 2.149203 2.511924 2.513015 4.177081 4.880477 33 H 2.176550 2.537047 3.095115 3.692537 4.046156 34 H 2.174965 3.090406 2.539581 3.029642 3.554902 35 C 6.652376 7.207426 7.352040 5.210541 4.180063 36 H 7.518180 8.042818 8.269976 6.229786 5.224337 37 H 7.125715 7.714928 7.718046 5.371175 4.285699 38 H 6.110834 6.784490 6.759318 4.675720 3.700907 39 C 7.671048 7.710537 8.569835 6.935735 6.117467 40 H 8.315574 8.390211 9.142396 7.324043 6.447006 41 H 8.270517 8.338236 9.212488 7.620547 6.783255 42 H 7.651788 7.535273 8.577893 7.191472 6.492341 26 27 28 29 30 26 H 0.000000 27 C 2.182920 0.000000 28 H 2.500418 1.094626 0.000000 29 H 3.084173 1.093153 1.769391 0.000000 30 H 2.559211 1.094827 1.770546 1.784250 0.000000 31 C 2.872336 4.391808 5.124084 5.020344 4.314167 32 H 3.724739 5.167937 5.893111 5.836207 4.894887 33 H 3.494255 4.987702 5.753453 5.467912 5.070245 34 H 2.349395 4.269008 4.796690 5.047350 4.299590 35 C 5.547272 6.257044 6.384311 6.200520 7.242474 36 H 6.502370 7.327831 7.455516 7.281776 8.297523 37 H 5.772686 6.205070 6.190375 6.075743 7.254639 38 H 4.823824 5.840794 5.922617 5.972699 6.781473 39 C 7.642300 7.768315 8.266394 7.283498 8.618611 40 H 8.085887 8.006250 8.413069 7.436818 8.911845 41 H 8.225070 8.574421 9.049790 8.175612 9.426387 42 H 7.956375 7.965866 8.576833 7.414233 8.727752 31 32 33 34 35 31 C 0.000000 32 H 1.094775 0.000000 33 H 1.094536 1.776762 0.000000 34 H 1.093478 1.768425 1.769424 0.000000 35 C 6.546245 7.597861 6.055302 6.230567 0.000000 36 H 7.273142 8.284671 6.681884 6.957349 1.090699 37 H 7.178599 8.254936 6.807430 6.814956 1.092385 38 H 5.858838 6.888087 5.441192 5.412517 1.095192 39 C 7.865810 8.828455 7.130445 8.057810 3.673474 40 H 8.620485 9.620508 7.964570 8.759539 3.910963 41 H 8.283590 9.215813 7.465244 8.436115 3.822247 42 H 7.930913 8.833555 7.171420 8.266246 4.613035 36 37 38 39 40 36 H 0.000000 37 H 1.772637 0.000000 38 H 1.768202 1.767066 0.000000 39 C 3.701556 4.059666 4.581896 0.000000 40 H 3.955925 4.008422 4.928451 1.091840 0.000000 41 H 3.540043 4.338538 4.715713 1.091384 1.772751 42 H 4.714443 5.030258 5.435493 1.095261 1.767337 41 42 41 H 0.000000 42 H 1.767864 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3278972 0.2576720 0.2168594 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 965.6306159568 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8639 LenP2D= 23186. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.23D-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= -0.019022 0.001920 -0.005903 Rot= 1.000000 -0.000143 0.000127 0.000139 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.949156611 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8639 LenP2D= 23186. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.016509015 -0.006014703 -0.003912192 2 12 0.035816654 -0.013764285 0.000536787 3 17 -0.014702024 0.005745422 0.005594124 4 17 -0.017798544 0.007230840 -0.005915092 5 8 -0.003658901 -0.001605678 0.004034530 6 6 -0.000699532 -0.000828374 0.000237185 7 1 0.000150652 0.000042642 -0.000131482 8 1 0.000058814 -0.000124821 -0.000304045 9 6 0.000294121 0.000170864 -0.000380003 10 1 -0.000053141 -0.000126858 0.000003286 11 1 0.000131192 -0.000044571 0.000025258 12 1 -0.000121206 0.000076480 -0.000085319 13 6 0.000583659 -0.000089568 -0.001211051 14 1 0.000125809 -0.000008385 0.000197264 15 1 0.000104725 0.000074096 0.000156385 16 6 0.000044702 0.000169298 0.000054850 17 1 0.000028218 0.000050674 -0.000021760 18 1 -0.000029788 -0.000137703 -0.000039996 19 1 -0.000142852 0.000067219 0.000031498 20 8 -0.002712777 0.001505900 0.003262629 21 6 0.000470705 0.002040727 -0.000550375 22 1 -0.000042094 -0.000103498 0.000128161 23 1 0.000060010 -0.000054786 0.000034771 24 6 0.001245011 0.000529398 0.000098156 25 1 -0.000257831 -0.000424656 -0.000538019 26 1 -0.000248913 -0.000231273 0.000001927 27 6 -0.000083280 -0.000165150 -0.000117961 28 1 -0.000036225 0.000007588 -0.000033794 29 1 0.000094660 -0.000006129 0.000155005 30 1 0.000041976 0.000091022 -0.000077872 31 6 0.000145214 0.000048313 -0.000585604 32 1 -0.000003239 -0.000115019 0.000126428 33 1 -0.000099591 0.000018210 0.000074331 34 1 -0.000077673 0.000003849 0.000154644 35 6 -0.018765468 0.001845145 -0.001821517 36 1 0.003743155 -0.000869663 0.002471211 37 1 0.004187870 0.001794731 -0.002400923 38 1 0.004799268 0.005277807 0.001568334 39 6 -0.014915478 0.010956417 -0.000530899 40 1 0.002797772 -0.002929281 -0.002733747 41 1 0.002751037 -0.002847377 0.002691353 42 1 0.000264319 -0.007254865 -0.000246464 ------------------------------------------------------------------- Cartesian Forces: Max 0.035816654 RMS 0.005230462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010654722 RMS 0.002390032 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.76D-02 DEPred=-1.43D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D-01 1.1261D+00 Trust test= 1.23D+00 RLast= 3.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00492 0.00495 0.00517 0.00548 Eigenvalues --- 0.00769 0.00769 0.00781 0.00848 0.00863 Eigenvalues --- 0.00950 0.01532 0.01544 0.02442 0.02478 Eigenvalues --- 0.04057 0.04083 0.04258 0.04294 0.04366 Eigenvalues --- 0.04429 0.05289 0.05295 0.05321 0.05330 Eigenvalues --- 0.05484 0.05505 0.05521 0.05560 0.05596 Eigenvalues --- 0.05601 0.05756 0.05812 0.05865 0.05894 Eigenvalues --- 0.06047 0.06081 0.06661 0.07312 0.08777 Eigenvalues --- 0.09138 0.09417 0.09501 0.09645 0.09647 Eigenvalues --- 0.09985 0.10485 0.10671 0.11056 0.11491 Eigenvalues --- 0.12671 0.12746 0.12839 0.12846 0.13252 Eigenvalues --- 0.14671 0.15133 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16128 Eigenvalues --- 0.16229 0.16316 0.19918 0.21945 0.21950 Eigenvalues --- 0.21958 0.21990 0.23760 0.24068 0.24146 Eigenvalues --- 0.24363 0.30299 0.30324 0.30481 0.30711 Eigenvalues --- 0.34185 0.34192 0.34198 0.34232 0.34254 Eigenvalues --- 0.34262 0.34264 0.34278 0.34316 0.34338 Eigenvalues --- 0.34345 0.34364 0.34366 0.34377 0.34398 Eigenvalues --- 0.34407 0.34424 0.34448 0.34567 0.34643 Eigenvalues --- 0.35881 0.36497 0.36635 0.37211 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37461 0.43249 RFO step: Lambda=-1.03453174D-02 EMin= 2.32133066D-03 Quartic linear search produced a step of 1.50595. Iteration 1 RMS(Cart)= 0.09144234 RMS(Int)= 0.00701579 Iteration 2 RMS(Cart)= 0.01129632 RMS(Int)= 0.00303301 Iteration 3 RMS(Cart)= 0.00008184 RMS(Int)= 0.00303281 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00303281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64635 -0.00832 -0.14587 -0.07922 -0.23379 4.41256 R2 4.62505 -0.01004 -0.17795 -0.08740 -0.27413 4.35092 R3 3.74960 0.00361 0.03831 0.01375 0.05205 3.80166 R4 3.75240 0.00312 0.03517 0.01023 0.04540 3.79780 R5 4.87028 0.00698 0.11690 0.08420 0.20876 5.07904 R6 4.82298 0.00916 0.14634 0.09451 0.24827 5.07126 R7 4.06963 0.00037 0.06703 -0.05865 0.00838 4.07801 R8 4.06616 0.00016 0.06180 -0.05775 0.00406 4.07021 R9 2.77436 0.00009 0.01236 -0.01075 0.00161 2.77597 R10 2.76600 0.00040 0.00302 -0.00021 0.00281 2.76881 R11 2.06477 -0.00002 -0.00217 0.00188 -0.00029 2.06448 R12 2.06616 -0.00013 0.00345 -0.00404 -0.00059 2.06557 R13 2.87142 -0.00038 0.00186 -0.00463 -0.00277 2.86865 R14 2.06780 0.00002 -0.00126 0.00129 0.00003 2.06783 R15 2.06836 0.00001 -0.00076 0.00074 -0.00001 2.06835 R16 2.06827 0.00000 0.00040 -0.00038 0.00002 2.06830 R17 2.06847 -0.00009 -0.00242 0.00160 -0.00082 2.06765 R18 2.06648 -0.00001 -0.00025 0.00018 -0.00007 2.06641 R19 2.87076 -0.00016 -0.00376 0.00226 -0.00150 2.86927 R20 2.06668 -0.00006 -0.00045 0.00003 -0.00042 2.06626 R21 2.06922 0.00006 -0.00116 0.00148 0.00033 2.06954 R22 2.06569 -0.00013 -0.00017 -0.00074 -0.00091 2.06478 R23 2.75614 0.00009 0.00695 -0.00582 0.00112 2.75726 R24 2.77807 0.00056 0.00364 0.00030 0.00394 2.78202 R25 2.06778 0.00011 0.00093 -0.00013 0.00080 2.06857 R26 2.06815 -0.00008 -0.00115 0.00050 -0.00065 2.06750 R27 2.87521 -0.00024 0.00222 -0.00391 -0.00169 2.87352 R28 2.06310 -0.00003 0.00077 -0.00089 -0.00011 2.06298 R29 2.06689 -0.00020 -0.00113 -0.00035 -0.00148 2.06540 R30 2.86469 0.00005 -0.00150 0.00178 0.00027 2.86496 R31 2.06854 0.00000 -0.00075 0.00066 -0.00009 2.06845 R32 2.06576 -0.00008 -0.00109 0.00042 -0.00067 2.06509 R33 2.06892 0.00000 -0.00072 0.00065 -0.00007 2.06885 R34 2.06883 0.00003 -0.00207 0.00208 0.00001 2.06884 R35 2.06837 -0.00001 0.00174 -0.00170 0.00005 2.06842 R36 2.06637 -0.00006 -0.00173 0.00118 -0.00055 2.06583 R37 2.06112 0.00439 0.05891 -0.02631 0.03260 2.09372 R38 2.06431 0.00422 0.06370 -0.03177 0.03194 2.09624 R39 2.06961 0.00409 0.07169 -0.03988 0.03182 2.10143 R40 2.06328 0.00431 0.06215 -0.02980 0.03235 2.09563 R41 2.06242 0.00438 0.06086 -0.02816 0.03270 2.09511 R42 2.06974 0.00402 0.07189 -0.04054 0.03135 2.10109 A1 1.77542 0.00219 0.02701 0.01515 0.03321 1.80864 A2 1.92344 0.00043 0.00659 0.01354 0.02263 1.94606 A3 1.81439 -0.00078 -0.00471 0.00626 0.00580 1.82019 A4 1.95452 -0.00209 -0.02466 -0.01228 -0.03518 1.91933 A5 2.09468 -0.00180 -0.01915 -0.01593 -0.03236 2.06232 A6 1.88855 0.00227 0.01894 -0.00095 0.01420 1.90275 A7 1.67170 -0.00609 -0.11692 -0.06692 -0.17993 1.49178 A8 1.92445 -0.00257 -0.02410 -0.01664 -0.05610 1.86835 A9 1.93068 -0.00146 -0.01473 -0.00537 -0.03241 1.89826 A10 1.92718 -0.00218 -0.01999 -0.01270 -0.04937 1.87782 A11 1.92983 -0.00177 -0.01600 -0.00816 -0.03659 1.89324 A12 2.04437 0.01065 0.15037 0.08033 0.23020 2.27457 A13 1.41127 0.00199 0.04420 0.02541 0.07240 1.48367 A14 1.42382 0.00193 0.04543 0.02536 0.07255 1.49637 A15 2.08183 0.00198 0.00890 0.00909 0.01778 2.09962 A16 2.16168 -0.00215 -0.01846 -0.00491 -0.02338 2.13830 A17 2.01047 0.00009 0.00586 -0.00588 -0.00015 2.01032 A18 1.88204 0.00004 -0.00312 0.00162 -0.00149 1.88054 A19 1.84331 -0.00014 0.00142 -0.00553 -0.00412 1.83919 A20 1.94618 -0.00025 0.00673 -0.00941 -0.00269 1.94349 A21 1.88551 -0.00013 -0.00697 0.00579 -0.00120 1.88431 A22 1.95518 0.00010 -0.00011 0.00202 0.00190 1.95708 A23 1.94654 0.00036 0.00165 0.00540 0.00702 1.95357 A24 1.95556 -0.00003 -0.00302 0.00232 -0.00070 1.95485 A25 1.90734 -0.00020 -0.00032 -0.00282 -0.00314 1.90420 A26 1.94094 0.00018 0.00685 -0.00355 0.00329 1.94423 A27 1.88148 0.00006 -0.00067 0.00069 0.00001 1.88149 A28 1.89725 -0.00005 -0.00071 0.00055 -0.00016 1.89709 A29 1.87877 0.00003 -0.00233 0.00300 0.00066 1.87944 A30 1.87550 -0.00019 -0.00515 0.00118 -0.00395 1.87155 A31 1.83424 -0.00010 0.00211 -0.00415 -0.00204 1.83220 A32 1.96115 0.00010 -0.00857 0.00861 0.00005 1.96120 A33 1.88259 0.00006 0.00241 -0.00065 0.00173 1.88432 A34 1.96473 0.00010 0.00823 -0.00564 0.00257 1.96730 A35 1.93890 0.00002 0.00077 0.00050 0.00126 1.94016 A36 1.95655 0.00000 0.00264 -0.00273 -0.00010 1.95645 A37 1.89823 0.00017 -0.00289 0.00558 0.00269 1.90093 A38 1.93408 -0.00014 -0.00177 -0.00045 -0.00223 1.93186 A39 1.87892 -0.00008 -0.00004 -0.00084 -0.00088 1.87804 A40 1.90102 0.00005 0.00037 -0.00033 0.00004 1.90106 A41 1.89323 0.00000 0.00174 -0.00120 0.00054 1.89377 A42 2.08466 0.00402 0.02847 0.01228 0.04074 2.12540 A43 2.14381 -0.00311 -0.02038 -0.01094 -0.03131 2.11249 A44 2.01712 -0.00091 -0.00815 -0.00091 -0.00901 2.00811 A45 1.83890 0.00001 0.00119 -0.00171 -0.00051 1.83839 A46 1.88130 0.00000 0.00357 -0.00267 0.00090 1.88220 A47 1.95775 0.00004 -0.00131 0.00138 0.00007 1.95782 A48 1.87544 0.00005 -0.00173 0.00315 0.00142 1.87686 A49 1.94911 -0.00011 -0.00078 -0.00182 -0.00260 1.94650 A50 1.95522 0.00001 -0.00072 0.00152 0.00080 1.95602 A51 1.84577 -0.00002 -0.00833 0.00517 -0.00322 1.84254 A52 1.87685 -0.00009 0.00128 -0.00203 -0.00075 1.87610 A53 1.93599 0.00002 0.00049 -0.00188 -0.00142 1.93457 A54 1.88952 0.00029 0.00927 -0.00032 0.00897 1.89849 A55 1.94630 -0.00032 -0.00757 0.00019 -0.00741 1.93889 A56 1.96409 0.00013 0.00460 -0.00082 0.00378 1.96787 A57 1.90395 0.00007 0.00125 -0.00036 0.00089 1.90484 A58 1.93001 -0.00025 -0.00336 -0.00052 -0.00388 1.92613 A59 1.95307 0.00017 0.00042 0.00227 0.00269 1.95575 A60 1.88409 0.00005 0.00026 -0.00023 0.00003 1.88411 A61 1.88378 -0.00010 -0.00097 -0.00028 -0.00126 1.88252 A62 1.90711 0.00008 0.00246 -0.00095 0.00151 1.90862 A63 1.90908 0.00005 0.00006 0.00013 0.00019 1.90927 A64 1.94724 0.00000 0.00578 -0.00586 -0.00009 1.94715 A65 1.94614 0.00023 0.00527 -0.00096 0.00430 1.95044 A66 1.89364 -0.00014 -0.00635 0.00254 -0.00381 1.88983 A67 1.88199 -0.00010 -0.00235 0.00159 -0.00077 1.88122 A68 1.88384 -0.00006 -0.00298 0.00292 -0.00008 1.88376 A69 1.89339 -0.00054 -0.02596 0.00889 -0.01656 1.87684 A70 1.92486 0.00229 0.02143 0.01211 0.02991 1.95477 A71 1.98311 0.00816 0.10915 0.02034 0.12618 2.10929 A72 1.89510 -0.00212 -0.02340 -0.02534 -0.04814 1.84696 A73 1.88461 -0.00379 -0.03919 -0.01512 -0.05398 1.83063 A74 1.88073 -0.00451 -0.04503 -0.00371 -0.05448 1.82625 A75 1.91245 0.00119 0.00274 0.01109 0.01181 1.92426 A76 1.90497 0.00059 -0.00852 0.01164 0.00198 1.90695 A77 1.98442 0.00818 0.11112 0.01869 0.12687 2.11129 A78 1.89510 -0.00215 -0.02339 -0.02575 -0.04888 1.84622 A79 1.88175 -0.00424 -0.04350 -0.00775 -0.05449 1.82725 A80 1.88313 -0.00408 -0.04141 -0.01062 -0.05397 1.82917 D1 -0.03216 0.00006 -0.00598 -0.01731 -0.02486 -0.05702 D2 -2.10795 0.00111 0.00522 -0.01721 -0.01279 -2.12074 D3 2.15494 -0.00130 -0.01718 -0.02556 -0.04329 2.11165 D4 0.03241 -0.00007 0.00585 0.01738 0.02463 0.05705 D5 2.08593 0.00073 0.01811 0.03625 0.05327 2.13920 D6 -1.95469 0.00019 0.00119 0.00627 0.00986 -1.94483 D7 2.18912 0.00009 -0.01008 -0.00459 -0.01953 2.16960 D8 -0.68247 0.00040 0.00606 0.00388 0.00504 -0.67743 D9 0.22627 -0.00164 -0.03307 -0.02406 -0.05274 0.17353 D10 -2.64532 -0.00134 -0.01694 -0.01559 -0.02818 -2.67350 D11 -2.12090 0.00061 -0.00222 0.00926 0.00757 -2.11332 D12 1.29070 0.00092 0.01392 0.01773 0.03214 1.32284 D13 2.99591 0.00028 0.00709 0.00749 0.01842 3.01433 D14 -0.44990 0.00016 0.00586 0.00916 0.01872 -0.43118 D15 -1.32083 0.00155 0.02806 0.02305 0.04756 -1.27327 D16 1.51654 0.00143 0.02684 0.02472 0.04786 1.56440 D17 0.95119 -0.00084 -0.00653 -0.01068 -0.01729 0.93390 D18 -2.49462 -0.00096 -0.00776 -0.00902 -0.01699 -2.51161 D19 0.03035 -0.00021 0.00316 0.01487 0.01733 0.04768 D20 -1.96420 0.00565 0.09106 0.06363 0.14392 -1.82029 D21 2.02957 -0.00539 -0.07771 -0.02645 -0.09714 1.93244 D22 -0.03043 0.00020 -0.00338 -0.01497 -0.01788 -0.04831 D23 1.96187 -0.00600 -0.09466 -0.06718 -0.15202 1.80985 D24 -2.03035 0.00511 0.07645 0.02399 0.09212 -1.93822 D25 -2.87952 -0.00424 -0.07249 -0.04480 -0.11192 -2.99144 D26 -0.80606 -0.00581 -0.10403 -0.06315 -0.16335 -0.96941 D27 1.30759 -0.00430 -0.07502 -0.04491 -0.11325 1.19433 D28 1.57810 0.00516 0.08941 0.04752 0.13224 1.71034 D29 -2.63163 0.00360 0.05788 0.02918 0.08081 -2.55082 D30 -0.51797 0.00511 0.08688 0.04741 0.13090 -0.38707 D31 -0.65139 0.00047 0.00744 0.00132 0.00832 -0.64306 D32 1.42207 -0.00109 -0.02409 -0.01703 -0.04311 1.37896 D33 -2.74746 0.00042 0.00491 0.00121 0.00699 -2.74048 D34 1.09550 0.00518 0.09533 0.05308 0.14582 1.24132 D35 -3.11456 0.00362 0.06329 0.03530 0.09463 -3.01993 D36 -1.01132 0.00425 0.07660 0.04242 0.11530 -0.89603 D37 2.92536 -0.00356 -0.06011 -0.03212 -0.08764 2.83772 D38 -1.28470 -0.00512 -0.09214 -0.04991 -0.13883 -1.42354 D39 0.81853 -0.00449 -0.07883 -0.04279 -0.11817 0.70037 D40 -1.12962 0.00095 0.01993 0.01204 0.03248 -1.09714 D41 0.94350 -0.00061 -0.01210 -0.00574 -0.01871 0.92479 D42 3.04674 0.00002 0.00121 0.00138 0.00196 3.04870 D43 -2.28797 0.00046 0.01553 0.00619 0.02191 -2.26607 D44 -0.27542 0.00026 0.00678 0.01089 0.01786 -0.25756 D45 1.84185 0.00047 0.01346 0.00862 0.02227 1.86412 D46 0.60632 -0.00019 -0.00287 -0.00167 -0.00474 0.60158 D47 2.61887 -0.00040 -0.01162 0.00303 -0.00879 2.61009 D48 -1.54704 -0.00018 -0.00494 0.00076 -0.00437 -1.55142 D49 -2.63999 -0.00002 -0.01262 -0.00207 -0.01450 -2.65448 D50 -0.63806 -0.00009 -0.01115 -0.00424 -0.01522 -0.65328 D51 1.47258 -0.00007 -0.01367 -0.00147 -0.01497 1.45761 D52 0.76163 -0.00001 0.00233 0.00399 0.00614 0.76778 D53 2.76356 -0.00008 0.00379 0.00181 0.00542 2.76898 D54 -1.40898 -0.00006 0.00127 0.00459 0.00567 -1.40331 D55 1.02129 0.00013 0.00248 0.00851 0.01099 1.03228 D56 3.10544 0.00006 -0.00048 0.00897 0.00849 3.11392 D57 -1.10604 0.00008 0.00062 0.00870 0.00932 -1.09671 D58 -1.08990 0.00019 0.00181 0.01167 0.01348 -1.07641 D59 0.99425 0.00011 -0.00115 0.01212 0.01098 1.00523 D60 3.06596 0.00014 -0.00005 0.01186 0.01182 3.07778 D61 3.07736 0.00003 0.00971 -0.00108 0.00863 3.08599 D62 -1.12168 -0.00004 0.00675 -0.00062 0.00613 -1.11555 D63 0.95003 -0.00002 0.00785 -0.00088 0.00696 0.95700 D64 1.10356 -0.00007 -0.00243 -0.00264 -0.00508 1.09848 D65 -3.10404 -0.00005 -0.00274 -0.00172 -0.00447 -3.10851 D66 -1.02442 -0.00003 -0.00349 0.00002 -0.00347 -1.02789 D67 -1.01685 0.00004 0.00456 -0.00640 -0.00183 -1.01869 D68 1.05874 0.00006 0.00424 -0.00548 -0.00122 1.05751 D69 3.13835 0.00008 0.00350 -0.00373 -0.00022 3.13813 D70 -3.13026 -0.00012 -0.00482 -0.00197 -0.00679 -3.13705 D71 -1.05467 -0.00010 -0.00513 -0.00105 -0.00618 -1.06085 D72 1.02495 -0.00008 -0.00587 0.00070 -0.00518 1.01977 D73 -0.73740 -0.00022 -0.00162 0.00242 0.00082 -0.73658 D74 -2.73596 -0.00028 -0.00181 0.00083 -0.00096 -2.73692 D75 1.38678 -0.00033 -0.00256 -0.00012 -0.00266 1.38412 D76 2.68699 0.00035 0.00223 0.00280 0.00501 2.69200 D77 0.68842 0.00029 0.00204 0.00121 0.00323 0.69165 D78 -1.47202 0.00024 0.00129 0.00026 0.00153 -1.47049 D79 -0.27187 -0.00003 0.00927 0.00388 0.01308 -0.25878 D80 -2.28782 -0.00030 0.00208 0.00268 0.00471 -2.28310 D81 1.84089 -0.00042 -0.00479 0.00624 0.00141 1.84230 D82 2.57634 0.00068 0.01405 0.00771 0.02180 2.59814 D83 0.56039 0.00040 0.00686 0.00651 0.01343 0.57382 D84 -1.59408 0.00028 -0.00001 0.01007 0.01013 -1.58395 D85 -3.11800 0.00011 0.00345 0.00282 0.00628 -3.11173 D86 -1.02278 -0.00003 -0.00076 0.00236 0.00159 -1.02119 D87 1.08516 0.00006 0.00305 0.00136 0.00442 1.08958 D88 -1.05816 0.00007 0.00357 0.00035 0.00392 -1.05424 D89 1.03707 -0.00007 -0.00065 -0.00011 -0.00077 1.03630 D90 -3.13818 0.00002 0.00317 -0.00111 0.00206 -3.13612 D91 1.04664 0.00007 0.00028 0.00419 0.00447 1.05111 D92 -3.14132 -0.00007 -0.00394 0.00373 -0.00021 -3.14153 D93 -1.03338 0.00002 -0.00012 0.00273 0.00262 -1.03077 D94 3.12195 0.00010 0.00755 -0.00252 0.00502 3.12697 D95 -1.09172 0.00005 0.00663 -0.00333 0.00328 -1.08844 D96 1.03874 0.00008 0.00768 -0.00335 0.00432 1.04306 D97 -1.10886 -0.00012 -0.00743 0.00285 -0.00457 -1.11343 D98 0.96065 -0.00017 -0.00836 0.00204 -0.00630 0.95435 D99 3.09111 -0.00014 -0.00730 0.00202 -0.00526 3.08585 D100 1.01844 0.00011 0.00241 0.00198 0.00439 1.02283 D101 3.08795 0.00006 0.00149 0.00116 0.00265 3.09060 D102 -1.06477 0.00009 0.00254 0.00115 0.00369 -1.06108 Item Value Threshold Converged? Maximum Force 0.010655 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.563587 0.001800 NO RMS Displacement 0.093474 0.001200 NO Predicted change in Energy=-1.352381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.735730 0.044270 0.013875 2 12 0 2.448736 -1.139189 0.220110 3 17 0 0.753150 -0.398913 -1.729448 4 17 0 0.413553 -0.626943 1.892626 5 8 0 -2.429784 -1.024449 -0.173630 6 6 0 -2.879971 -1.897555 0.918581 7 1 0 -3.095962 -2.879902 0.492147 8 1 0 -2.017287 -2.000281 1.581898 9 6 0 -4.080848 -1.309423 1.637186 10 1 0 -4.927399 -1.154079 0.961462 11 1 0 -4.402134 -2.000642 2.422662 12 1 0 -3.833191 -0.355998 2.114224 13 6 0 -3.067982 -1.267949 -1.469854 14 1 0 -4.138608 -1.397178 -1.284837 15 1 0 -2.932352 -0.339008 -2.030578 16 6 0 -2.453402 -2.446231 -2.204246 17 1 0 -2.584404 -3.384667 -1.658592 18 1 0 -2.947434 -2.556061 -3.175449 19 1 0 -1.386790 -2.281222 -2.374421 20 8 0 -1.167502 1.996759 -0.186844 21 6 0 -2.195715 2.643371 0.621603 22 1 0 -3.029399 1.934587 0.650561 23 1 0 -2.536967 3.531827 0.081983 24 6 0 -0.234335 2.915216 -0.859858 25 1 0 0.713988 2.377717 -0.919457 26 1 0 -0.105205 3.785640 -0.211583 27 6 0 -0.740881 3.282636 -2.240758 28 1 0 -0.035374 3.976255 -2.709004 29 1 0 -0.806416 2.392302 -2.871015 30 1 0 -1.718902 3.773147 -2.202844 31 6 0 -1.699996 2.979105 2.019377 32 1 0 -2.513623 3.432864 2.594407 33 1 0 -1.360736 2.084787 2.551503 34 1 0 -0.870814 3.691091 1.995019 35 6 0 3.890982 0.450697 0.441699 36 1 0 4.682280 0.090263 1.128348 37 1 0 4.403113 0.683410 -0.514376 38 1 0 3.589953 1.441280 0.847577 39 6 0 2.730037 -3.272284 0.120569 40 1 0 3.330939 -3.538971 -0.772509 41 1 0 3.325820 -3.603784 0.994832 42 1 0 1.859566 -3.963400 0.091453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.403518 0.000000 3 Cl 2.335027 2.687712 0.000000 4 Cl 2.302409 2.683594 3.645098 0.000000 5 O 2.011749 4.895728 3.597629 3.537229 0.000000 6 C 3.030997 5.427531 4.738940 3.662037 1.468981 7 H 3.788168 5.817883 5.089839 4.399302 2.080807 8 H 2.877721 4.747769 4.604858 2.809198 2.050434 9 C 3.956948 6.683753 5.960771 4.553094 2.467038 10 H 4.461395 7.413311 6.330869 5.447082 2.746510 11 H 4.840086 7.247603 6.810470 5.035755 3.403505 12 H 3.763767 6.607848 5.984161 4.261144 2.765981 13 C 3.059863 5.771198 3.927297 4.882442 1.465191 14 H 3.917142 6.761991 5.012336 5.604615 2.072146 15 H 3.025200 5.887443 3.698269 5.164254 2.042219 16 C 3.751406 5.622883 3.833917 5.321052 2.478997 17 H 4.239381 5.822730 4.478730 5.404066 2.792786 18 H 4.671738 6.531156 4.520899 6.379899 3.409504 19 H 3.396432 4.769391 2.922058 4.917882 2.740584 20 O 2.009708 4.803848 3.436244 3.702397 3.274328 21 C 3.042403 6.003322 4.845486 4.372498 3.760330 22 H 3.039669 6.296297 5.041562 4.467447 3.129652 23 H 3.925831 6.833352 5.436623 5.411042 4.564699 24 C 3.042555 4.980301 3.565777 4.532419 4.562003 25 H 2.901338 4.083698 2.892627 4.126264 4.691939 26 H 3.800821 5.564433 4.533340 4.916065 5.342477 27 C 3.945936 5.981811 4.005917 5.805377 5.067188 28 H 4.833743 6.396740 4.552295 6.524260 6.096586 29 H 3.720328 5.711610 3.395041 5.770307 4.646008 30 H 4.448033 6.882657 4.872498 6.378169 5.257375 31 C 3.683083 6.116345 5.610937 4.181715 4.622803 32 H 4.615476 7.153039 6.637021 5.053998 5.247542 33 H 3.315705 5.508311 5.381804 3.306917 4.270428 34 H 4.152407 6.123832 5.765157 4.506163 5.419385 35 C 4.664191 2.157988 3.909181 3.919057 6.519721 36 H 5.531637 2.706505 4.883068 4.395514 7.315681 37 H 5.205311 2.771449 3.996255 4.840173 7.051339 38 H 4.621496 2.890486 4.251448 3.931817 6.584824 39 C 4.798172 2.153865 3.948025 3.937526 5.635873 40 H 5.476844 2.742723 4.173811 4.908563 6.314064 41 H 5.546780 2.728315 4.930672 4.260154 6.414457 42 H 4.775248 2.887878 4.152758 4.057970 5.206364 6 7 8 9 10 6 C 0.000000 7 H 1.092475 0.000000 8 H 1.093053 1.767718 0.000000 9 C 1.518025 2.178880 2.176838 0.000000 10 H 2.178659 2.559860 3.093501 1.094250 0.000000 11 H 2.142398 2.491198 2.528710 1.094523 1.768524 12 H 2.171311 3.089455 2.506899 1.094495 1.778507 13 C 2.477170 2.539414 3.309601 3.268228 3.062955 14 H 2.586425 2.538357 3.616892 2.923911 2.393146 15 H 3.336068 3.584279 4.080092 3.963993 3.687391 16 C 3.199226 2.805617 3.837180 4.324062 4.220429 17 H 2.990097 2.267633 3.569162 4.172306 4.162911 18 H 4.147199 3.684860 4.879181 5.099038 4.795815 19 H 3.636021 3.390708 4.016082 4.929030 4.993444 20 O 4.395474 5.287892 4.452742 4.769225 5.038175 21 C 4.601783 5.597655 4.745261 4.495521 4.690226 22 H 3.844408 4.817554 4.168327 3.550010 3.638533 23 H 5.504156 6.449107 5.755348 5.314125 5.333419 24 C 5.772781 6.603046 5.770893 6.235260 6.473115 25 H 5.879870 6.644614 5.734414 6.566725 6.916406 26 H 6.424586 7.339572 6.352127 6.721856 7.002172 27 C 6.433623 7.140872 6.644632 6.876106 6.889527 28 H 7.466776 8.162197 7.619633 7.949441 7.982766 29 H 6.087983 6.659505 6.370983 6.689435 6.651856 30 H 6.576339 7.309059 6.909833 6.793905 6.677188 31 C 5.136721 6.213623 5.008627 4.919959 5.349628 32 H 5.599640 6.679044 5.548927 5.085445 5.434415 33 H 4.564379 5.648016 4.249585 4.444732 5.073418 34 H 6.035594 7.098440 5.820377 5.952940 6.403108 35 C 7.182444 7.740337 6.497306 8.250896 8.978268 36 H 7.821961 8.350311 7.032801 8.888783 9.691345 37 H 7.858629 8.363397 7.267607 8.976536 9.623560 38 H 7.280987 7.968713 6.620023 8.187248 8.904725 39 C 5.830856 5.851008 5.127432 7.248524 7.989381 40 H 6.642999 6.583220 6.042708 8.106300 8.768951 41 H 6.436527 6.481974 5.609338 7.780453 8.609169 42 H 5.235939 5.088396 4.594045 6.687406 7.396762 11 12 13 14 15 11 H 0.000000 12 H 1.767395 0.000000 13 C 4.179531 3.776614 0.000000 14 H 3.765523 3.568046 1.094154 0.000000 15 H 4.975202 4.241602 1.093498 1.769437 0.000000 16 C 5.040276 4.992202 1.518351 2.187635 2.167935 17 H 4.677211 4.996644 2.179442 2.550560 3.087958 18 H 5.810635 5.797024 2.140752 2.517205 2.495252 19 H 5.673009 5.462537 2.161336 3.088889 2.505831 20 O 5.766418 4.235124 3.989518 4.642399 3.459748 21 C 5.447839 3.729002 4.520338 4.871897 4.058482 22 H 4.528882 2.834638 3.841078 4.009584 3.516697 23 H 6.290138 4.574427 5.072279 5.359901 4.427483 24 C 7.232645 5.700681 5.089255 5.832727 4.386326 25 H 7.517611 6.111730 5.281771 6.158816 4.680916 26 H 7.673585 6.038246 5.991665 6.654458 5.321111 27 C 7.941366 6.462810 5.168899 5.861655 4.238281 28 H 9.006991 7.513678 6.183355 6.909310 5.241587 29 H 7.762097 6.447257 4.524971 5.289576 3.561739 30 H 7.869668 6.336966 5.269719 5.781866 4.290916 31 C 5.679971 3.960104 5.664237 6.001376 5.378727 32 H 5.754907 4.040706 6.238844 6.404562 5.982712 33 H 5.094843 3.501668 5.506981 5.878619 5.416662 34 H 6.711849 5.016853 6.436222 6.879419 6.057810 35 C 8.871812 7.944239 7.418554 8.418425 7.300251 36 H 9.411361 8.583959 8.286251 9.265205 8.255042 37 H 9.662438 8.707847 7.780617 8.825161 7.559977 38 H 8.843142 7.741942 7.552383 8.504980 7.348037 39 C 7.601616 7.453545 6.337493 7.257373 6.730095 40 H 8.507408 8.353999 6.825688 7.787419 7.145020 41 H 8.020601 7.940566 7.239579 8.110715 7.679621 42 H 6.963895 7.036507 5.829568 6.667665 6.371947 16 17 18 19 20 16 C 0.000000 17 H 1.093418 0.000000 18 H 1.095156 1.766136 0.000000 19 H 1.092634 1.778843 1.775610 0.000000 20 O 5.046148 5.756162 5.729580 4.809855 0.000000 21 C 5.827166 6.456594 6.482034 5.820836 1.459080 22 H 5.260538 5.815898 5.900084 5.442585 2.042492 23 H 6.400860 7.132303 6.916771 6.414700 2.074642 24 C 5.956237 6.771214 6.531290 5.533989 1.472180 25 H 5.912149 6.680627 6.545049 5.313746 2.054715 26 H 6.951327 7.723572 7.555127 6.567126 2.080669 27 C 5.979463 6.941933 6.311332 5.602819 2.460498 28 H 6.881131 7.860286 7.167204 6.410483 3.400208 29 H 5.154468 6.164785 5.400271 4.735532 2.737081 30 H 6.262600 7.230464 6.520286 6.065899 2.742965 31 C 6.916710 7.403190 7.692878 6.861093 2.473047 32 H 7.589101 8.035655 8.327464 7.655703 3.407315 33 H 6.658918 7.009792 7.540097 6.582359 2.746567 34 H 7.602968 8.145650 8.370961 7.418002 2.778364 35 C 7.459518 7.813569 8.299896 6.576381 5.326690 36 H 8.273932 8.523314 9.150860 7.397767 6.291614 37 H 7.724125 8.166020 8.462034 6.765485 5.732705 38 H 7.806952 8.227595 8.654530 7.000447 4.900199 39 C 5.740658 5.605472 6.603815 4.914818 6.561106 40 H 6.058263 5.983329 6.793983 5.138581 7.157044 41 H 6.706223 6.482239 7.605438 5.942199 7.276839 42 H 5.116026 4.811076 5.980008 4.410111 6.690596 21 22 23 24 25 21 C 0.000000 22 H 1.094642 0.000000 23 H 1.094074 1.765487 0.000000 24 C 2.472982 3.324964 2.563082 0.000000 25 H 3.303303 4.083414 3.592153 1.091684 0.000000 26 H 2.523729 3.566595 2.462533 1.092965 1.776066 27 C 3.273883 3.926102 2.946718 1.516072 2.163645 28 H 4.187672 4.941586 3.774267 2.141198 2.513831 29 H 3.767169 4.189588 3.607426 2.155335 2.473948 30 H 3.079163 3.638630 2.438832 2.177981 3.084358 31 C 1.520601 2.175314 2.181632 3.231445 3.850419 32 H 2.148563 2.507867 2.514481 4.170739 4.886517 33 H 2.175712 2.533887 3.094508 3.687245 4.054362 34 H 2.177005 3.090690 2.541877 3.026120 3.568013 35 C 6.472099 7.080764 7.137316 4.978568 3.957201 36 H 7.354045 7.943539 8.065778 6.008863 5.017300 37 H 6.976850 7.626583 7.525546 5.158124 4.079756 38 H 5.913547 6.640632 6.518870 4.439932 3.502927 39 C 7.714210 7.782255 8.604577 6.930649 6.088400 40 H 8.408853 8.511103 9.228145 7.373964 6.471261 41 H 8.345873 8.436877 9.280222 7.655844 6.801803 42 H 7.770185 7.681200 8.689535 7.252915 6.522580 26 27 28 29 30 26 H 0.000000 27 C 2.185097 0.000000 28 H 2.505658 1.094578 0.000000 29 H 3.083126 1.092801 1.769085 0.000000 30 H 2.563064 1.094789 1.769666 1.784886 0.000000 31 C 2.858503 4.377303 5.111053 5.005872 4.296279 32 H 3.714635 5.152088 5.879045 5.819636 4.874525 33 H 3.479067 4.978437 5.745187 5.459445 5.057931 34 H 2.337560 4.257408 4.786137 5.036793 4.283461 35 C 5.245773 6.055544 6.145954 6.067079 7.035843 36 H 6.194453 7.138124 7.216818 7.170779 8.101581 37 H 5.480917 6.016399 5.946376 5.967684 7.062328 38 H 4.502448 5.628901 5.676122 5.836131 6.551841 39 C 7.613357 7.783965 8.258044 7.317349 8.650399 40 H 8.109973 8.078973 8.459356 7.530036 9.000769 41 H 8.235955 8.627276 9.081466 8.244586 9.491758 42 H 7.999986 8.044040 8.629686 7.501908 8.827423 31 32 33 34 35 31 C 0.000000 32 H 1.094782 0.000000 33 H 1.094559 1.774346 0.000000 34 H 1.093188 1.767702 1.769156 0.000000 35 C 6.335688 7.385556 5.890845 5.965539 0.000000 36 H 7.062066 8.068664 6.520854 6.674873 1.107951 37 H 6.995574 8.066305 6.677232 6.569438 1.109284 38 H 5.632191 6.653680 5.275109 5.126081 1.112030 39 C 7.893701 8.864246 7.165338 8.060290 3.912992 40 H 8.694265 9.700594 8.042855 8.808390 4.207779 41 H 8.345235 9.282896 7.533052 8.475100 4.130881 42 H 8.036525 8.949541 7.280298 8.346841 4.871712 36 37 38 39 40 36 H 0.000000 37 H 1.768700 0.000000 38 H 1.759903 1.757985 0.000000 39 C 4.016665 4.341642 4.846202 0.000000 40 H 4.314015 4.364023 5.243536 1.108960 0.000000 41 H 3.937486 4.671007 5.054119 1.108687 1.768536 42 H 5.047282 5.331933 5.725078 1.111849 1.758269 41 42 41 H 0.000000 42 H 1.759352 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237958 0.2630777 0.2148733 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 964.8361635350 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8617 LenP2D= 23117. 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= -0.026754 -0.013122 -0.014723 Rot= 1.000000 -0.000348 0.000450 0.000605 Ang= -0.10 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.964663150 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0427 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8617 LenP2D= 23117. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.001455974 0.001108738 -0.006275417 2 12 0.016072369 -0.005861243 0.000595362 3 17 -0.002130076 0.001174991 -0.004753412 4 17 -0.003108059 0.000349255 0.008236164 5 8 -0.001859528 -0.000362037 0.002063216 6 6 0.001184846 0.000592178 -0.001652798 7 1 -0.000387466 -0.000196899 -0.000111481 8 1 -0.000652854 0.000294321 -0.000002458 9 6 -0.000138511 -0.000253210 0.000237267 10 1 -0.000109080 -0.000045623 0.000017992 11 1 -0.000204011 0.000036852 0.000202104 12 1 0.000243352 -0.000076738 -0.000291379 13 6 0.001091311 0.000534020 0.001860055 14 1 -0.000358881 -0.000169588 -0.000473985 15 1 -0.000112032 0.000000630 -0.000145793 16 6 -0.000187772 -0.000040207 -0.000436424 17 1 0.000034898 -0.000047294 0.000111669 18 1 -0.000010876 -0.000028588 -0.000006966 19 1 0.000087648 -0.000106955 -0.000073712 20 8 -0.002381174 0.001661969 0.002315029 21 6 0.001410224 -0.000601346 -0.000921158 22 1 0.000136097 0.000049735 0.000140270 23 1 -0.000023919 0.000162401 -0.000145604 24 6 -0.000099178 -0.001792475 0.000083049 25 1 0.000032561 0.000495240 0.000287319 26 1 0.000211637 0.000140143 -0.000024649 27 6 -0.000047100 0.000404223 0.000081693 28 1 0.000076431 0.000055949 -0.000086733 29 1 -0.000129051 -0.000063617 -0.000136915 30 1 -0.000080251 -0.000075720 -0.000098795 31 6 -0.000081677 -0.000244636 0.000714225 32 1 -0.000189332 0.000202368 -0.000017464 33 1 -0.000041247 0.000018964 -0.000507077 34 1 0.000084144 0.000149161 -0.000150136 35 6 -0.001106576 0.005518700 -0.000375384 36 1 -0.001985561 0.001566180 -0.002761573 37 1 -0.001449233 -0.002310371 0.003999056 38 1 -0.000069988 -0.006293484 -0.001581598 39 6 -0.003110854 -0.003994739 -0.000536197 40 1 -0.001377598 0.001240975 0.003973731 41 1 -0.001412221 0.001097684 -0.003711840 42 1 0.003634564 0.005710092 0.000360745 ------------------------------------------------------------------- Cartesian Forces: Max 0.016072369 RMS 0.002360930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006407329 RMS 0.001349467 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.55D-02 DEPred=-1.35D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-01 DXNew= 8.4853D-01 2.4608D+00 Trust test= 1.15D+00 RLast= 8.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00492 0.00495 0.00517 0.00548 Eigenvalues --- 0.00768 0.00769 0.00782 0.00848 0.00863 Eigenvalues --- 0.00950 0.01547 0.01551 0.02437 0.02476 Eigenvalues --- 0.02552 0.03243 0.04262 0.04294 0.04378 Eigenvalues --- 0.04449 0.04689 0.04703 0.05273 0.05297 Eigenvalues --- 0.05304 0.05342 0.05475 0.05497 0.05515 Eigenvalues --- 0.05556 0.05748 0.05824 0.05853 0.05899 Eigenvalues --- 0.05926 0.05973 0.07291 0.07755 0.08963 Eigenvalues --- 0.09385 0.09397 0.09514 0.09642 0.09659 Eigenvalues --- 0.10167 0.10357 0.11056 0.11584 0.11659 Eigenvalues --- 0.12653 0.12731 0.12838 0.12843 0.13212 Eigenvalues --- 0.14951 0.15256 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16112 0.16153 Eigenvalues --- 0.16253 0.17365 0.19793 0.21949 0.21952 Eigenvalues --- 0.21970 0.21991 0.23739 0.23938 0.24166 Eigenvalues --- 0.24230 0.30300 0.30324 0.30483 0.30711 Eigenvalues --- 0.34185 0.34192 0.34198 0.34232 0.34254 Eigenvalues --- 0.34262 0.34264 0.34278 0.34316 0.34338 Eigenvalues --- 0.34345 0.34364 0.34367 0.34377 0.34398 Eigenvalues --- 0.34407 0.34424 0.34449 0.34566 0.34643 Eigenvalues --- 0.35884 0.36497 0.36640 0.37207 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37461 0.44994 RFO step: Lambda=-2.79279552D-03 EMin= 2.36065054D-03 Quartic linear search produced a step of 0.10385. Iteration 1 RMS(Cart)= 0.05977661 RMS(Int)= 0.00114540 Iteration 2 RMS(Cart)= 0.00170551 RMS(Int)= 0.00043399 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00043399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41256 0.00259 -0.02428 0.01516 -0.01045 4.40211 R2 4.35092 0.00549 -0.02847 0.04504 0.01524 4.36616 R3 3.80166 0.00097 0.00541 0.00877 0.01417 3.81583 R4 3.79780 0.00063 0.00471 0.00650 0.01122 3.80902 R5 5.07904 0.00530 0.02168 0.07871 0.10152 5.18056 R6 5.07126 0.00617 0.02578 0.08365 0.11055 5.18181 R7 4.07801 -0.00427 0.00087 -0.03294 -0.03207 4.04593 R8 4.07021 -0.00432 0.00042 -0.03391 -0.03349 4.03672 R9 2.77597 -0.00136 0.00017 -0.00271 -0.00254 2.77343 R10 2.76881 -0.00100 0.00029 -0.00272 -0.00243 2.76638 R11 2.06448 0.00030 -0.00003 0.00070 0.00067 2.06515 R12 2.06557 -0.00054 -0.00006 -0.00128 -0.00134 2.06423 R13 2.86865 0.00010 -0.00029 0.00068 0.00040 2.86905 R14 2.06783 0.00006 0.00000 0.00005 0.00006 2.06789 R15 2.06835 0.00018 0.00000 0.00050 0.00050 2.06884 R16 2.06830 -0.00014 0.00000 -0.00040 -0.00039 2.06790 R17 2.06765 0.00029 -0.00009 0.00068 0.00059 2.06825 R18 2.06641 0.00006 -0.00001 0.00016 0.00016 2.06657 R19 2.86927 0.00034 -0.00016 0.00083 0.00067 2.86994 R20 2.06626 0.00009 -0.00004 0.00026 0.00021 2.06647 R21 2.06954 0.00001 0.00003 -0.00010 -0.00006 2.06948 R22 2.06478 0.00008 -0.00009 0.00027 0.00017 2.06495 R23 2.75726 -0.00151 0.00012 -0.00363 -0.00351 2.75375 R24 2.78202 -0.00061 0.00041 -0.00157 -0.00116 2.78086 R25 2.06857 -0.00013 0.00008 -0.00034 -0.00025 2.06832 R26 2.06750 0.00021 -0.00007 0.00055 0.00049 2.06799 R27 2.87352 0.00000 -0.00018 0.00031 0.00013 2.87365 R28 2.06298 -0.00023 -0.00001 -0.00064 -0.00065 2.06233 R29 2.06540 0.00012 -0.00015 0.00031 0.00016 2.06557 R30 2.86496 0.00036 0.00003 0.00108 0.00111 2.86607 R31 2.06845 0.00012 -0.00001 0.00029 0.00028 2.06874 R32 2.06509 0.00014 -0.00007 0.00033 0.00026 2.06536 R33 2.06885 0.00004 -0.00001 0.00004 0.00004 2.06889 R34 2.06884 0.00022 0.00000 0.00045 0.00045 2.06929 R35 2.06842 -0.00027 0.00000 -0.00066 -0.00066 2.06776 R36 2.06583 0.00016 -0.00006 0.00034 0.00028 2.06611 R37 2.09372 -0.00364 0.00339 -0.00518 -0.00180 2.09193 R38 2.09624 -0.00460 0.00332 -0.00738 -0.00407 2.09218 R39 2.10143 -0.00616 0.00330 -0.01104 -0.00773 2.09370 R40 2.09563 -0.00424 0.00336 -0.00654 -0.00318 2.09245 R41 2.09511 -0.00402 0.00340 -0.00605 -0.00266 2.09246 R42 2.10109 -0.00641 0.00326 -0.01170 -0.00845 2.09264 A1 1.80864 0.00016 0.00345 0.00162 0.00358 1.81222 A2 1.94606 0.00073 0.00235 0.01058 0.01326 1.95933 A3 1.82019 0.00090 0.00060 0.01085 0.01225 1.83244 A4 1.91933 0.00023 -0.00365 -0.00265 -0.00617 1.91316 A5 2.06232 -0.00097 -0.00336 -0.01111 -0.01400 2.04832 A6 1.90275 -0.00084 0.00147 -0.00649 -0.00577 1.89698 A7 1.49178 -0.00027 -0.01869 -0.01571 -0.03403 1.45774 A8 1.86835 -0.00242 -0.00583 -0.01815 -0.02603 1.84233 A9 1.89826 -0.00119 -0.00337 -0.00851 -0.01313 1.88514 A10 1.87782 -0.00205 -0.00513 -0.01388 -0.02125 1.85657 A11 1.89324 -0.00153 -0.00380 -0.01066 -0.01584 1.87740 A12 2.27457 0.00524 0.02391 0.04322 0.06738 2.34195 A13 1.48367 0.00042 0.00752 0.00862 0.01611 1.49978 A14 1.49637 -0.00029 0.00753 0.00209 0.00953 1.50591 A15 2.09962 0.00146 0.00185 0.00658 0.00839 2.10801 A16 2.13830 -0.00096 -0.00243 -0.00577 -0.00820 2.13011 A17 2.01032 -0.00051 -0.00002 -0.00180 -0.00182 2.00850 A18 1.88054 0.00014 -0.00016 0.00169 0.00154 1.88208 A19 1.83919 0.00011 -0.00043 0.00138 0.00096 1.84015 A20 1.94349 0.00006 -0.00028 0.00094 0.00066 1.94415 A21 1.88431 0.00024 -0.00012 0.00189 0.00176 1.88608 A22 1.95708 -0.00021 0.00020 -0.00199 -0.00179 1.95529 A23 1.95357 -0.00030 0.00073 -0.00352 -0.00279 1.95078 A24 1.95485 0.00011 -0.00007 0.00032 0.00024 1.95510 A25 1.90420 0.00041 -0.00033 0.00335 0.00302 1.90722 A26 1.94423 -0.00057 0.00034 -0.00356 -0.00322 1.94102 A27 1.88149 -0.00018 0.00000 -0.00039 -0.00039 1.88110 A28 1.89709 0.00015 -0.00002 -0.00004 -0.00006 1.89704 A29 1.87944 0.00008 0.00007 0.00042 0.00049 1.87993 A30 1.87155 0.00026 -0.00041 0.00330 0.00289 1.87444 A31 1.83220 -0.00005 -0.00021 0.00129 0.00108 1.83328 A32 1.96120 0.00032 0.00000 0.00128 0.00128 1.96248 A33 1.88432 0.00001 0.00018 -0.00153 -0.00135 1.88296 A34 1.96730 -0.00044 0.00027 -0.00289 -0.00263 1.96467 A35 1.94016 -0.00008 0.00013 -0.00112 -0.00100 1.93916 A36 1.95645 -0.00011 -0.00001 -0.00054 -0.00055 1.95590 A37 1.90093 0.00001 0.00028 -0.00030 -0.00002 1.90090 A38 1.93186 0.00020 -0.00023 0.00130 0.00107 1.93293 A39 1.87804 0.00003 -0.00009 0.00008 -0.00001 1.87803 A40 1.90106 -0.00007 0.00000 -0.00056 -0.00056 1.90050 A41 1.89377 -0.00007 0.00006 0.00000 0.00006 1.89383 A42 2.12540 0.00104 0.00423 0.00631 0.01053 2.13594 A43 2.11249 -0.00103 -0.00325 -0.00582 -0.00907 2.10342 A44 2.00811 -0.00001 -0.00094 -0.00066 -0.00159 2.00652 A45 1.83839 -0.00003 -0.00005 -0.00004 -0.00009 1.83829 A46 1.88220 -0.00010 0.00009 0.00024 0.00034 1.88254 A47 1.95782 0.00022 0.00001 0.00093 0.00094 1.95876 A48 1.87686 0.00008 0.00015 0.00024 0.00038 1.87724 A49 1.94650 -0.00017 -0.00027 -0.00153 -0.00180 1.94471 A50 1.95602 -0.00001 0.00008 0.00016 0.00025 1.95627 A51 1.84254 0.00012 -0.00033 0.00205 0.00171 1.84425 A52 1.87610 0.00008 -0.00008 0.00019 0.00011 1.87621 A53 1.93457 -0.00004 -0.00015 0.00067 0.00052 1.93510 A54 1.89849 -0.00021 0.00093 -0.00275 -0.00182 1.89667 A55 1.93889 0.00020 -0.00077 0.00200 0.00123 1.94012 A56 1.96787 -0.00014 0.00039 -0.00201 -0.00161 1.96626 A57 1.90484 0.00003 0.00009 0.00055 0.00064 1.90548 A58 1.92613 0.00012 -0.00040 0.00037 -0.00003 1.92610 A59 1.95575 0.00009 0.00028 0.00041 0.00069 1.95645 A60 1.88411 -0.00005 0.00000 -0.00012 -0.00012 1.88399 A61 1.88252 -0.00002 -0.00013 0.00010 -0.00003 1.88249 A62 1.90862 -0.00016 0.00016 -0.00133 -0.00117 1.90745 A63 1.90927 -0.00001 0.00002 0.00030 0.00032 1.90959 A64 1.94715 -0.00051 -0.00001 -0.00276 -0.00277 1.94438 A65 1.95044 -0.00012 0.00045 -0.00070 -0.00025 1.95019 A66 1.88983 0.00034 -0.00040 0.00230 0.00191 1.89174 A67 1.88122 0.00007 -0.00008 0.00025 0.00017 1.88140 A68 1.88376 0.00027 -0.00001 0.00080 0.00079 1.88455 A69 1.87684 0.00137 -0.00172 0.00586 0.00417 1.88101 A70 1.95477 -0.00025 0.00311 -0.00082 0.00201 1.95679 A71 2.10929 -0.00266 0.01310 -0.00951 0.00334 2.11263 A72 1.84696 -0.00079 -0.00500 -0.00801 -0.01296 1.83400 A73 1.83063 0.00054 -0.00561 0.00136 -0.00423 1.82640 A74 1.82625 0.00194 -0.00566 0.01069 0.00460 1.83085 A75 1.92426 0.00039 0.00123 0.00181 0.00290 1.92716 A76 1.90695 0.00090 0.00021 0.00449 0.00461 1.91156 A77 2.11129 -0.00308 0.01318 -0.01229 0.00066 2.11195 A78 1.84622 -0.00080 -0.00508 -0.00762 -0.01267 1.83355 A79 1.82725 0.00158 -0.00566 0.00786 0.00197 1.82922 A80 1.82917 0.00120 -0.00560 0.00583 0.00007 1.82924 D1 -0.05702 0.00010 -0.00258 -0.03547 -0.03854 -0.09556 D2 -2.12074 -0.00062 -0.00133 -0.03843 -0.03988 -2.16061 D3 2.11165 -0.00050 -0.00450 -0.04222 -0.04695 2.06470 D4 0.05705 -0.00011 0.00256 0.03546 0.03845 0.09550 D5 2.13920 0.00094 0.00553 0.04744 0.05293 2.19213 D6 -1.94483 -0.00084 0.00102 0.02652 0.02796 -1.91687 D7 2.16960 -0.00021 -0.00203 -0.00795 -0.01082 2.15878 D8 -0.67743 -0.00008 0.00052 -0.00364 -0.00394 -0.68137 D9 0.17353 -0.00096 -0.00548 -0.01446 -0.01915 0.15438 D10 -2.67350 -0.00083 -0.00293 -0.01015 -0.01228 -2.68577 D11 -2.11332 0.00080 0.00079 0.00728 0.00811 -2.10522 D12 1.32284 0.00092 0.00334 0.01159 0.01498 1.33782 D13 3.01433 0.00029 0.00191 0.00772 0.01025 3.02458 D14 -0.43118 0.00028 0.00194 0.00689 0.00943 -0.42175 D15 -1.27327 0.00061 0.00494 0.01158 0.01588 -1.25739 D16 1.56440 0.00060 0.00497 0.01075 0.01506 1.57946 D17 0.93390 -0.00064 -0.00180 -0.00727 -0.00901 0.92489 D18 -2.51161 -0.00065 -0.00176 -0.00810 -0.00984 -2.52145 D19 0.04768 -0.00009 0.00180 0.02940 0.03096 0.07865 D20 -1.82029 0.00216 0.01495 0.04878 0.06212 -1.75816 D21 1.93244 -0.00183 -0.01009 0.01270 0.00341 1.93584 D22 -0.04831 0.00012 -0.00186 -0.02948 -0.03095 -0.07926 D23 1.80985 -0.00253 -0.01579 -0.05351 -0.06772 1.74213 D24 -1.93822 0.00150 0.00957 -0.01510 -0.00654 -1.94476 D25 -2.99144 -0.00082 -0.01162 -0.01769 -0.02836 -3.01980 D26 -0.96941 -0.00109 -0.01696 -0.02429 -0.04043 -1.00984 D27 1.19433 -0.00086 -0.01176 -0.01790 -0.02863 1.16571 D28 1.71034 0.00089 0.01373 0.00961 0.02251 1.73285 D29 -2.55082 0.00062 0.00839 0.00301 0.01045 -2.54037 D30 -0.38707 0.00085 0.01359 0.00940 0.02225 -0.36482 D31 -0.64306 0.00004 0.00086 -0.00559 -0.00481 -0.64787 D32 1.37896 -0.00023 -0.00448 -0.01219 -0.01687 1.36209 D33 -2.74048 0.00000 0.00073 -0.00580 -0.00507 -2.74555 D34 1.24132 0.00071 0.01514 0.01589 0.03050 1.27183 D35 -3.01993 0.00050 0.00983 0.01031 0.01951 -3.00042 D36 -0.89603 0.00061 0.01197 0.01303 0.02439 -0.87164 D37 2.83772 -0.00053 -0.00910 -0.00819 -0.01660 2.82112 D38 -1.42354 -0.00075 -0.01442 -0.01376 -0.02759 -1.45113 D39 0.70037 -0.00063 -0.01227 -0.01105 -0.02271 0.67766 D40 -1.09714 0.00019 0.00337 0.00631 0.00971 -1.08743 D41 0.92479 -0.00003 -0.00194 0.00074 -0.00129 0.92350 D42 3.04870 0.00009 0.00020 0.00346 0.00360 3.05229 D43 -2.26607 -0.00002 0.00227 0.00439 0.00669 -2.25938 D44 -0.25756 0.00036 0.00185 0.00799 0.00987 -0.24769 D45 1.86412 0.00010 0.00231 0.00512 0.00746 1.87158 D46 0.60158 -0.00024 -0.00049 -0.00040 -0.00092 0.60066 D47 2.61009 0.00014 -0.00091 0.00320 0.00226 2.61234 D48 -1.55142 -0.00012 -0.00045 0.00033 -0.00016 -1.55157 D49 -2.65448 0.00001 -0.00151 -0.00220 -0.00367 -2.65816 D50 -0.65328 0.00012 -0.00158 -0.00190 -0.00344 -0.65673 D51 1.45761 0.00017 -0.00155 -0.00173 -0.00325 1.45436 D52 0.76778 -0.00018 0.00064 0.00054 0.00115 0.76892 D53 2.76898 -0.00008 0.00056 0.00085 0.00138 2.77036 D54 -1.40331 -0.00003 0.00059 0.00102 0.00157 -1.40174 D55 1.03228 0.00000 0.00114 0.00540 0.00654 1.03882 D56 3.11392 0.00012 0.00088 0.00731 0.00819 3.12212 D57 -1.09671 0.00013 0.00097 0.00779 0.00876 -1.08796 D58 -1.07641 -0.00008 0.00140 0.00394 0.00534 -1.07107 D59 1.00523 0.00004 0.00114 0.00585 0.00700 1.01222 D60 3.07778 0.00006 0.00123 0.00633 0.00756 3.08533 D61 3.08599 -0.00002 0.00090 0.00547 0.00636 3.09235 D62 -1.11555 0.00010 0.00064 0.00738 0.00801 -1.10754 D63 0.95700 0.00012 0.00072 0.00786 0.00858 0.96557 D64 1.09848 0.00003 -0.00053 -0.00214 -0.00267 1.09581 D65 -3.10851 0.00001 -0.00046 -0.00257 -0.00304 -3.11155 D66 -1.02789 0.00006 -0.00036 -0.00197 -0.00233 -1.03022 D67 -1.01869 -0.00023 -0.00019 -0.00528 -0.00547 -1.02415 D68 1.05751 -0.00025 -0.00013 -0.00571 -0.00583 1.05168 D69 3.13813 -0.00020 -0.00002 -0.00511 -0.00513 3.13301 D70 -3.13705 0.00013 -0.00071 -0.00043 -0.00114 -3.13819 D71 -1.06085 0.00011 -0.00064 -0.00086 -0.00151 -1.06236 D72 1.01977 0.00015 -0.00054 -0.00026 -0.00080 1.01897 D73 -0.73658 -0.00003 0.00009 0.00147 0.00156 -0.73502 D74 -2.73692 -0.00006 -0.00010 0.00111 0.00101 -2.73591 D75 1.38412 -0.00013 -0.00028 0.00011 -0.00016 1.38396 D76 2.69200 0.00016 0.00052 0.00319 0.00371 2.69571 D77 0.69165 0.00013 0.00034 0.00283 0.00317 0.69482 D78 -1.47049 0.00007 0.00016 0.00184 0.00199 -1.46849 D79 -0.25878 -0.00024 0.00136 -0.00266 -0.00131 -0.26010 D80 -2.28310 -0.00009 0.00049 -0.00059 -0.00011 -2.28321 D81 1.84230 0.00006 0.00015 0.00135 0.00149 1.84379 D82 2.59814 -0.00006 0.00226 -0.00220 0.00007 2.59821 D83 0.57382 0.00009 0.00139 -0.00013 0.00127 0.57509 D84 -1.58395 0.00024 0.00105 0.00181 0.00287 -1.58109 D85 -3.11173 -0.00001 0.00065 0.00178 0.00243 -3.10929 D86 -1.02119 0.00008 0.00017 0.00311 0.00327 -1.01792 D87 1.08958 -0.00001 0.00046 0.00171 0.00217 1.09175 D88 -1.05424 -0.00001 0.00041 0.00133 0.00173 -1.05250 D89 1.03630 0.00008 -0.00008 0.00265 0.00257 1.03887 D90 -3.13612 -0.00001 0.00021 0.00125 0.00147 -3.13465 D91 1.05111 -0.00003 0.00046 0.00067 0.00113 1.05225 D92 -3.14153 0.00006 -0.00002 0.00199 0.00197 -3.13956 D93 -1.03077 -0.00004 0.00027 0.00060 0.00087 -1.02990 D94 3.12697 -0.00008 0.00052 -0.00127 -0.00075 3.12622 D95 -1.08844 -0.00006 0.00034 -0.00086 -0.00052 -1.08896 D96 1.04306 -0.00013 0.00045 -0.00201 -0.00157 1.04149 D97 -1.11343 0.00017 -0.00047 0.00294 0.00247 -1.11096 D98 0.95435 0.00019 -0.00065 0.00335 0.00270 0.95704 D99 3.08585 0.00012 -0.00055 0.00220 0.00165 3.08750 D100 1.02283 -0.00006 0.00046 -0.00061 -0.00015 1.02267 D101 3.09060 -0.00004 0.00028 -0.00020 0.00007 3.09067 D102 -1.06108 -0.00010 0.00038 -0.00135 -0.00097 -1.06206 Item Value Threshold Converged? Maximum Force 0.006407 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.305477 0.001800 NO RMS Displacement 0.059571 0.001200 NO Predicted change in Energy=-1.604110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.740122 0.003793 -0.008823 2 12 0 2.524062 -1.147179 0.228025 3 17 0 0.745399 -0.460932 -1.741972 4 17 0 0.390785 -0.680076 1.886346 5 8 0 -2.464331 -1.033028 -0.180517 6 6 0 -2.929264 -1.902567 0.906539 7 1 0 -3.164887 -2.879189 0.476458 8 1 0 -2.069983 -2.023080 1.570108 9 6 0 -4.118776 -1.296894 1.629905 10 1 0 -4.965565 -1.128554 0.957550 11 1 0 -4.448838 -1.980917 2.418402 12 1 0 -3.852553 -0.346876 2.103249 13 6 0 -3.108645 -1.259891 -1.475280 14 1 0 -4.182004 -1.369958 -1.291851 15 1 0 -2.956815 -0.332275 -2.034203 16 6 0 -2.519164 -2.447430 -2.216044 17 1 0 -2.665375 -3.384700 -1.672028 18 1 0 -3.019765 -2.545403 -3.185112 19 1 0 -1.450242 -2.302865 -2.390842 20 8 0 -1.148378 1.969770 -0.185127 21 6 0 -2.157551 2.633421 0.630122 22 1 0 -3.004753 1.941193 0.662011 23 1 0 -2.484223 3.530578 0.095373 24 6 0 -0.199656 2.872756 -0.855987 25 1 0 0.737630 2.317862 -0.923877 26 1 0 -0.048879 3.735668 -0.202222 27 6 0 -0.705641 3.263142 -2.231424 28 1 0 0.011800 3.945714 -2.698120 29 1 0 -0.793767 2.379800 -2.868964 30 1 0 -1.673118 3.773455 -2.184784 31 6 0 -1.649121 2.953742 2.027025 32 1 0 -2.451565 3.419725 2.608413 33 1 0 -1.323714 2.049711 2.550608 34 1 0 -0.806972 3.650535 2.001527 35 6 0 3.829601 0.537053 0.435094 36 1 0 4.641091 0.251915 1.131965 37 1 0 4.340348 0.787764 -0.514655 38 1 0 3.455720 1.505655 0.821814 39 6 0 2.822660 -3.260571 0.141334 40 1 0 3.433976 -3.528408 -0.742192 41 1 0 3.420999 -3.585886 1.014392 42 1 0 1.962567 -3.957476 0.112162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.469255 0.000000 3 Cl 2.329496 2.741434 0.000000 4 Cl 2.310474 2.742095 3.652186 0.000000 5 O 2.019250 5.006396 3.614942 3.542341 0.000000 6 C 3.043754 5.547049 4.753533 3.671134 1.467635 7 H 3.798232 5.951950 5.104873 4.412106 2.081034 8 H 2.893054 4.865556 4.619151 2.821177 2.049488 9 C 3.973980 6.790801 5.977340 4.558768 2.466666 10 H 4.480006 7.525095 6.352027 5.454748 2.749635 11 H 4.856446 7.356235 6.826358 5.039565 3.404576 12 H 3.777703 6.694637 5.994990 4.261922 2.759267 13 C 3.058969 5.885689 3.945011 4.886995 1.463905 14 H 3.921722 6.879751 5.030729 5.611352 2.073400 15 H 3.021396 5.985127 3.715957 5.167019 2.041996 16 C 3.747708 5.753109 3.850752 5.331130 2.479297 17 H 4.237303 5.962127 4.492960 5.414529 2.792022 18 H 4.667331 6.658720 4.539177 6.389912 3.409308 19 H 3.391011 4.897874 2.938467 4.931243 2.743428 20 O 2.015644 4.834550 3.452314 3.698879 3.278498 21 C 3.054882 6.030930 4.860964 4.364789 3.767506 22 H 3.054847 6.347770 5.060927 4.460911 3.138137 23 H 3.935856 6.854336 5.453298 5.403967 4.571981 24 C 3.039859 4.975299 3.576532 4.526768 4.565103 25 H 2.894131 4.065061 2.896729 4.123747 4.693997 26 H 3.800278 5.536003 4.540172 4.904510 5.345590 27 C 3.945187 5.994230 4.026638 5.805786 5.075065 28 H 4.830782 6.388376 4.568470 6.523718 6.103886 29 H 3.718696 5.747949 3.421828 5.777455 4.654667 30 H 4.451476 6.902942 4.896462 6.377126 5.267389 31 C 3.697723 6.121226 5.621305 4.169610 4.629486 32 H 4.631150 7.160986 6.648754 5.040705 5.254075 33 H 3.328220 5.515422 5.386168 3.291275 4.273562 34 H 4.164697 6.104028 5.773024 4.494673 5.426225 35 C 4.622099 2.141016 3.904855 3.925939 6.515958 36 H 5.506398 2.693768 4.893269 4.416198 7.338985 37 H 5.165429 2.755807 3.998651 4.849579 7.051992 38 H 4.533281 2.873691 4.217381 3.912094 6.518940 39 C 4.834464 2.136142 3.962301 3.951966 5.746113 40 H 5.517008 2.727548 4.199692 4.927801 6.429030 41 H 5.589963 2.714804 4.951940 4.287917 6.525488 42 H 4.796959 2.868183 4.140668 4.044698 5.313707 6 7 8 9 10 6 C 0.000000 7 H 1.092831 0.000000 8 H 1.092342 1.768562 0.000000 9 C 1.518235 2.178073 2.174506 0.000000 10 H 2.179040 2.557071 3.091892 1.094281 0.000000 11 H 2.144987 2.495310 2.525932 1.094785 1.768507 12 H 2.169044 3.087385 2.504287 1.094287 1.778326 13 C 2.473514 2.536645 3.306912 3.265564 3.063342 14 H 2.585721 2.537562 3.616354 2.923354 2.394170 15 H 3.333848 3.582384 4.078768 3.963122 3.690491 16 C 3.196183 2.802310 3.836247 4.321322 4.218532 17 H 2.985861 2.262973 3.566504 4.168222 4.158816 18 H 4.142830 3.679615 4.877195 5.094212 4.791164 19 H 3.635996 3.390216 4.018891 4.929448 4.994820 20 O 4.399805 5.293052 4.457920 4.773751 5.047399 21 C 4.609462 5.605998 4.751236 4.504814 4.705806 22 H 3.852270 4.826609 4.172996 3.558522 3.654514 23 H 5.511362 6.457061 5.761037 5.322691 5.348637 24 C 5.775896 6.607032 5.775229 6.239002 6.481765 25 H 5.882904 6.648301 5.739898 6.570612 6.924159 26 H 6.427726 7.343462 6.355249 6.726621 7.012811 27 C 6.440176 7.149038 6.652610 6.881372 6.899529 28 H 7.473006 8.169980 7.627456 7.954772 7.992890 29 H 6.095362 6.668659 6.381179 6.694295 6.659929 30 H 6.584179 7.318828 6.917841 6.800113 6.689108 31 C 5.145677 6.222932 5.015441 4.932018 5.367282 32 H 5.608152 6.688077 5.554080 5.097408 5.452741 33 H 4.571789 5.655623 4.255105 4.456437 5.089428 34 H 6.044838 7.107946 5.828483 5.965166 6.420551 35 C 7.201129 7.784297 6.530515 8.244248 8.966724 36 H 7.874191 8.436041 7.099724 8.909659 9.706902 37 H 7.880669 8.411742 7.303384 8.972275 9.614556 38 H 7.238175 7.948494 6.598886 8.116667 8.824710 39 C 5.959392 6.009033 5.245068 7.365827 8.115920 40 H 6.771448 6.741779 6.156810 8.224997 8.899478 41 H 6.570467 6.645501 5.736032 7.903578 8.739345 42 H 5.365044 5.252257 4.704142 6.809184 7.531035 11 12 13 14 15 11 H 0.000000 12 H 1.767757 0.000000 13 C 4.180521 3.767342 0.000000 14 H 3.769675 3.561172 1.094468 0.000000 15 H 4.976931 4.233329 1.093580 1.768887 0.000000 16 C 5.041762 4.984632 1.518706 2.186347 2.167599 17 H 4.677923 4.989037 2.179453 2.550272 3.087622 18 H 5.810358 5.787385 2.141020 2.513346 2.495293 19 H 5.676624 5.458374 2.162487 3.088789 2.506028 20 O 5.768823 4.232739 3.992224 4.645590 3.462505 21 C 5.453445 3.731663 4.527160 4.880516 4.066055 22 H 4.533568 2.833936 3.850421 4.020848 3.527113 23 H 6.295454 4.575865 5.079906 5.368622 4.436223 24 C 7.234314 5.697961 5.091611 5.835211 4.388888 25 H 7.519959 6.110164 5.281874 6.159401 4.680275 26 H 7.675067 6.037408 5.994868 6.658635 5.325448 27 C 7.945600 6.459464 5.177259 5.868008 4.246611 28 H 9.011162 7.510839 6.191190 6.915342 5.249252 29 H 7.767344 6.443124 4.533030 5.294159 3.568046 30 H 7.874436 6.333585 5.281922 5.791937 4.304367 31 C 5.687042 3.969257 5.670189 6.010392 5.385308 32 H 5.761262 4.050338 6.245567 6.414635 5.990548 33 H 5.101945 3.512661 5.508831 5.884595 5.418613 34 H 6.719391 5.026450 6.441907 6.887854 6.063969 35 C 8.877287 7.910724 7.417397 8.414561 7.273829 36 H 9.448135 8.569943 8.315148 9.292597 8.251913 37 H 9.670481 8.675509 7.784805 8.825547 7.537380 38 H 8.785631 7.647535 7.484368 8.430395 7.256405 39 C 7.726399 7.543023 6.465024 7.395523 6.834487 40 H 8.632662 8.444655 6.963439 7.934998 7.261320 41 H 8.153619 8.036252 7.365118 8.248318 7.781800 42 H 7.094480 7.128568 5.959373 6.813388 6.476827 16 17 18 19 20 16 C 0.000000 17 H 1.093530 0.000000 18 H 1.095122 1.766193 0.000000 19 H 1.092725 1.778654 1.775694 0.000000 20 O 5.051271 5.760426 5.734875 4.817853 0.000000 21 C 5.834936 6.463402 6.489965 5.830389 1.457221 22 H 5.270580 5.824780 5.910171 5.454214 2.040732 23 H 6.409404 7.139860 6.925744 6.424908 2.073472 24 C 5.961062 6.775061 6.537146 5.541372 1.471567 25 H 5.914763 6.682768 6.548477 5.318824 2.055224 26 H 6.956184 7.726967 7.561458 6.574021 2.080285 27 C 5.991639 6.953222 6.324862 5.617853 2.460926 28 H 6.892784 7.871156 7.180678 6.424696 3.400809 29 H 5.167732 6.177786 5.414114 4.752569 2.738039 30 H 6.278231 7.244769 6.537742 6.083896 2.743586 31 C 6.923386 7.408888 7.699716 6.869426 2.472359 32 H 7.596280 8.041648 8.334899 7.664414 3.406542 33 H 6.661408 7.011672 7.542556 6.586263 2.742513 34 H 7.609513 8.151270 8.377787 7.426282 2.779026 35 C 7.499500 7.874314 8.337939 6.627804 5.217051 36 H 8.352538 8.629704 9.227722 7.486081 6.180914 37 H 7.772652 8.235844 8.509560 6.826639 5.624219 38 H 7.781690 8.222081 8.625452 6.992456 4.735720 39 C 5.895212 5.781195 6.760965 5.058341 6.575119 40 H 6.227410 6.171493 6.970289 5.298641 7.179015 41 H 6.856919 6.655920 7.758987 6.080358 7.292692 42 H 5.271310 4.992920 6.139186 4.544231 6.700642 21 22 23 24 25 21 C 0.000000 22 H 1.094508 0.000000 23 H 1.094331 1.765835 0.000000 24 C 2.469646 3.322754 2.560676 0.000000 25 H 3.300994 4.081955 3.590249 1.091340 0.000000 26 H 2.520762 3.564299 2.462016 1.093050 1.774699 27 C 3.270021 3.924975 2.940895 1.516657 2.164778 28 H 4.183944 4.940463 3.769095 2.142290 2.514890 29 H 3.764018 4.189107 3.601282 2.155934 2.476364 30 H 3.075394 3.637950 2.432283 2.179002 3.085506 31 C 1.520672 2.173995 2.182066 3.227888 3.848214 32 H 2.149036 2.506104 2.515696 4.168013 4.884889 33 H 2.173539 2.530705 3.093207 3.680462 4.048838 34 H 2.177002 3.089724 2.541847 3.023104 3.566483 35 C 6.346557 6.980795 6.995782 4.832940 3.818162 36 H 7.221146 7.844326 7.911653 5.852657 4.871512 37 H 6.851253 7.527647 7.380376 5.007529 3.935510 38 H 5.728649 6.477109 6.317512 4.248030 3.330935 39 C 7.731789 7.828679 8.618865 6.909903 6.049871 40 H 8.433064 8.564203 9.249643 7.361463 6.440665 41 H 8.363472 8.483105 9.293024 7.636853 6.768426 42 H 7.789967 7.731165 8.708914 7.229426 6.477169 26 27 28 29 30 26 H 0.000000 27 C 2.184554 0.000000 28 H 2.505456 1.094729 0.000000 29 H 3.082977 1.092940 1.769241 0.000000 30 H 2.563227 1.094809 1.769784 1.784274 0.000000 31 C 2.853371 4.372673 5.105846 5.003174 4.290902 32 H 3.711117 5.147503 5.874022 5.816477 4.868865 33 H 3.470696 4.972148 5.738256 5.455417 5.051467 34 H 2.332051 4.251848 4.779561 5.033551 4.276742 35 C 5.067535 5.925393 6.000966 5.973947 6.900577 36 H 5.992696 6.997672 7.052945 7.076229 7.954326 37 H 5.296515 5.876802 5.785888 5.868262 6.918487 38 H 4.278297 5.452334 5.495854 5.695973 6.362981 39 C 7.570411 7.787023 8.239780 7.345354 8.666047 40 H 8.073949 8.091934 8.449819 7.569934 9.026665 41 H 8.193007 8.629812 9.062581 8.272492 9.504980 42 H 7.957966 8.046680 8.611829 7.526325 8.846551 31 32 33 34 35 31 C 0.000000 32 H 1.095020 0.000000 33 H 1.094213 1.775479 0.000000 34 H 1.093337 1.768126 1.769505 0.000000 35 C 6.196049 7.244733 5.772364 5.800456 0.000000 36 H 6.904185 7.907002 6.389328 6.479826 1.107000 37 H 6.857503 7.925331 6.562771 6.404806 1.107132 38 H 5.441406 6.461549 5.111528 4.915565 1.107938 39 C 7.884818 8.861732 7.155146 8.024832 3.939819 40 H 8.690496 9.702717 8.037012 8.777862 4.250941 41 H 8.336563 9.279359 7.525438 8.438955 4.183440 42 H 8.029691 8.952035 7.268560 8.313957 4.877591 36 37 38 39 40 36 H 0.000000 37 H 1.757538 0.000000 38 H 1.753043 1.756156 0.000000 39 C 4.077450 4.372952 4.855999 0.000000 40 H 4.388671 4.416177 5.271468 1.107277 0.000000 41 H 4.028792 4.723558 5.095300 1.107280 1.757572 42 H 5.092491 5.344534 5.707794 1.107379 1.754727 41 42 41 H 0.000000 42 H 1.754742 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3233935 0.2608946 0.2134368 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 964.2049223817 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8615 LenP2D= 23122. 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= 0.002069 -0.031528 -0.005170 Rot= 1.000000 -0.000080 0.000171 0.000787 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.967195502 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8615 LenP2D= 23122. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000899983 0.000645050 -0.003979866 2 12 0.009059285 -0.003459063 0.000448202 3 17 -0.001188441 0.000711347 -0.004609559 4 17 -0.002597171 0.000240272 0.006441999 5 8 -0.001284435 -0.000021368 0.001544008 6 6 0.000693930 0.000208507 -0.001074141 7 1 -0.000134394 -0.000048420 -0.000090760 8 1 -0.000087590 0.000248880 0.000074778 9 6 -0.000203192 0.000042875 0.000076786 10 1 -0.000102752 -0.000006707 0.000006964 11 1 0.000043081 0.000027815 -0.000007775 12 1 0.000102889 0.000030244 -0.000112379 13 6 0.000754109 0.000439660 0.001217998 14 1 -0.000165047 -0.000067469 -0.000240370 15 1 -0.000101143 0.000039526 -0.000113752 16 6 -0.000083660 -0.000090682 -0.000309864 17 1 0.000017295 -0.000017864 0.000048380 18 1 0.000014213 -0.000023127 -0.000021705 19 1 0.000121565 -0.000006551 -0.000016134 20 8 -0.001485823 0.000786942 0.001522662 21 6 0.000696871 -0.000523239 -0.000519647 22 1 0.000009391 0.000020987 0.000082053 23 1 -0.000021885 0.000064675 -0.000082724 24 6 -0.000250019 -0.001109845 0.000000719 25 1 0.000211937 0.000244771 0.000211960 26 1 0.000206418 0.000089432 -0.000038031 27 6 0.000058386 0.000164953 0.000060568 28 1 0.000032622 -0.000028195 -0.000003773 29 1 -0.000079191 -0.000021959 -0.000137977 30 1 -0.000049979 -0.000060243 -0.000011238 31 6 -0.000042241 -0.000076008 0.000520146 32 1 -0.000073140 0.000092788 -0.000088169 33 1 0.000028162 -0.000009608 -0.000248102 34 1 0.000041722 0.000064078 -0.000074149 35 6 0.001541801 0.004446629 -0.000195927 36 1 -0.001799338 0.000919942 -0.001727157 37 1 -0.001452936 -0.001565582 0.002465224 38 1 -0.000691726 -0.004312074 -0.001029112 39 6 0.000205373 -0.004725902 -0.000299471 40 1 -0.001320938 0.001059480 0.002459011 41 1 -0.001315047 0.000911224 -0.002342846 42 1 0.001591018 0.004673825 0.000193171 ------------------------------------------------------------------- Cartesian Forces: Max 0.009059285 RMS 0.001601497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004381087 RMS 0.000981845 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 Update second derivatives using D2CorX and points 3 4 DE= -2.53D-03 DEPred=-1.60D-03 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.4270D+00 7.7304D-01 Trust test= 1.58D+00 RLast= 2.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00492 0.00495 0.00516 0.00548 Eigenvalues --- 0.00763 0.00769 0.00782 0.00846 0.00862 Eigenvalues --- 0.00950 0.01535 0.01553 0.01963 0.02259 Eigenvalues --- 0.02454 0.02494 0.04253 0.04289 0.04379 Eigenvalues --- 0.04446 0.04636 0.04666 0.05284 0.05308 Eigenvalues --- 0.05316 0.05335 0.05489 0.05513 0.05514 Eigenvalues --- 0.05552 0.05751 0.05812 0.05850 0.05894 Eigenvalues --- 0.05913 0.05991 0.07163 0.07470 0.07987 Eigenvalues --- 0.08999 0.09398 0.09501 0.09646 0.09658 Eigenvalues --- 0.10078 0.10360 0.11056 0.11280 0.11605 Eigenvalues --- 0.12657 0.12733 0.12844 0.12857 0.13928 Eigenvalues --- 0.14945 0.15147 0.15689 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16044 0.16136 Eigenvalues --- 0.16191 0.16529 0.19716 0.21952 0.21965 Eigenvalues --- 0.21976 0.21991 0.23725 0.23896 0.24174 Eigenvalues --- 0.24310 0.30299 0.30323 0.30479 0.30714 Eigenvalues --- 0.34186 0.34193 0.34197 0.34232 0.34254 Eigenvalues --- 0.34261 0.34268 0.34279 0.34317 0.34338 Eigenvalues --- 0.34345 0.34364 0.34368 0.34377 0.34398 Eigenvalues --- 0.34407 0.34425 0.34448 0.34578 0.34650 Eigenvalues --- 0.35875 0.36500 0.36610 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37463 0.41052 RFO step: Lambda=-1.65966578D-03 EMin= 2.24416912D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22714867 RMS(Int)= 0.01202875 Iteration 2 RMS(Cart)= 0.03116360 RMS(Int)= 0.00176052 Iteration 3 RMS(Cart)= 0.00053835 RMS(Int)= 0.00174676 Iteration 4 RMS(Cart)= 0.00000258 RMS(Int)= 0.00174676 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40211 0.00240 -0.02090 0.02715 0.00277 4.40488 R2 4.36616 0.00367 0.03048 0.01758 0.04457 4.41073 R3 3.81583 -0.00012 0.02835 -0.01075 0.01760 3.83343 R4 3.80902 -0.00026 0.02244 -0.01013 0.01231 3.82132 R5 5.18056 0.00374 0.20304 0.03322 0.23906 5.41962 R6 5.18181 0.00438 0.22110 0.03725 0.26121 5.44302 R7 4.04593 -0.00192 -0.06414 0.01215 -0.05200 3.99393 R8 4.03672 -0.00201 -0.06698 0.01027 -0.05671 3.98001 R9 2.77343 -0.00122 -0.00509 -0.00354 -0.00863 2.76479 R10 2.76638 -0.00079 -0.00486 -0.00190 -0.00677 2.75961 R11 2.06515 0.00011 0.00134 -0.00050 0.00084 2.06599 R12 2.06423 -0.00005 -0.00269 0.00214 -0.00055 2.06368 R13 2.86905 0.00014 0.00079 0.00093 0.00172 2.87077 R14 2.06789 0.00007 0.00012 0.00028 0.00040 2.06829 R15 2.06884 -0.00003 0.00099 -0.00115 -0.00016 2.06869 R16 2.06790 0.00000 -0.00079 0.00067 -0.00011 2.06779 R17 2.06825 0.00013 0.00119 -0.00029 0.00090 2.06915 R18 2.06657 0.00008 0.00031 0.00038 0.00069 2.06726 R19 2.86994 0.00027 0.00134 0.00078 0.00212 2.87206 R20 2.06647 0.00004 0.00042 -0.00012 0.00030 2.06677 R21 2.06948 0.00002 -0.00013 0.00003 -0.00010 2.06938 R22 2.06495 0.00012 0.00035 0.00064 0.00099 2.06594 R23 2.75375 -0.00084 -0.00703 -0.00001 -0.00703 2.74671 R24 2.78086 -0.00040 -0.00232 -0.00057 -0.00289 2.77797 R25 2.06832 -0.00002 -0.00051 0.00045 -0.00005 2.06827 R26 2.06799 0.00010 0.00097 -0.00015 0.00082 2.06881 R27 2.87365 0.00011 0.00027 0.00120 0.00146 2.87512 R28 2.06233 0.00004 -0.00130 0.00144 0.00014 2.06248 R29 2.06557 0.00008 0.00032 0.00009 0.00041 2.06597 R30 2.86607 0.00011 0.00221 -0.00086 0.00135 2.86742 R31 2.06874 0.00000 0.00057 -0.00053 0.00004 2.06878 R32 2.06536 0.00010 0.00053 0.00022 0.00074 2.06610 R33 2.06889 0.00002 0.00007 -0.00004 0.00003 2.06892 R34 2.06929 0.00005 0.00090 -0.00066 0.00024 2.06953 R35 2.06776 -0.00010 -0.00131 0.00045 -0.00086 2.06690 R36 2.06611 0.00008 0.00056 -0.00015 0.00042 2.06653 R37 2.09193 -0.00265 -0.00359 -0.00409 -0.00768 2.08425 R38 2.09218 -0.00314 -0.00814 -0.00377 -0.01190 2.08028 R39 2.09370 -0.00390 -0.01546 -0.00290 -0.01837 2.07533 R40 2.09245 -0.00294 -0.00636 -0.00380 -0.01016 2.08229 R41 2.09246 -0.00283 -0.00532 -0.00390 -0.00922 2.08323 R42 2.09264 -0.00418 -0.01689 -0.00408 -0.02097 2.07167 A1 1.81222 0.00084 0.00717 0.01293 0.01265 1.82487 A2 1.95933 0.00041 0.02652 0.00497 0.03295 1.99227 A3 1.83244 0.00044 0.02449 0.00539 0.03431 1.86675 A4 1.91316 -0.00003 -0.01234 -0.00377 -0.01623 1.89693 A5 2.04832 -0.00095 -0.02800 -0.00888 -0.03435 2.01396 A6 1.89698 -0.00056 -0.01154 -0.00860 -0.02412 1.87285 A7 1.45774 0.00042 -0.06806 0.00602 -0.06371 1.39403 A8 1.84233 -0.00228 -0.05205 -0.01723 -0.07522 1.76711 A9 1.88514 -0.00084 -0.02625 -0.00069 -0.02651 1.85863 A10 1.85657 -0.00198 -0.04250 -0.01278 -0.06212 1.79444 A11 1.87740 -0.00111 -0.03169 -0.00089 -0.03364 1.84376 A12 2.34195 0.00416 0.13475 0.01963 0.15505 2.49700 A13 1.49978 -0.00043 0.03222 -0.01750 0.00537 1.50515 A14 1.50591 -0.00081 0.01907 -0.01684 -0.00677 1.49913 A15 2.10801 0.00053 0.01678 -0.00350 0.01316 2.12116 A16 2.13011 -0.00079 -0.01639 -0.00404 -0.02042 2.10968 A17 2.00850 0.00025 -0.00365 0.00612 0.00241 2.01091 A18 1.88208 0.00013 0.00308 0.00043 0.00351 1.88558 A19 1.84015 0.00003 0.00192 -0.00346 -0.00156 1.83859 A20 1.94415 -0.00020 0.00132 -0.00358 -0.00227 1.94189 A21 1.88608 0.00010 0.00352 0.00138 0.00490 1.89097 A22 1.95529 0.00000 -0.00358 0.00325 -0.00033 1.95497 A23 1.95078 -0.00005 -0.00558 0.00168 -0.00391 1.94686 A24 1.95510 0.00013 0.00049 0.00144 0.00192 1.95701 A25 1.90722 0.00000 0.00604 -0.00453 0.00151 1.90872 A26 1.94102 -0.00021 -0.00643 0.00208 -0.00435 1.93667 A27 1.88110 -0.00003 -0.00079 0.00072 -0.00007 1.88103 A28 1.89704 0.00003 -0.00012 0.00013 0.00001 1.89704 A29 1.87993 0.00009 0.00099 0.00010 0.00109 1.88102 A30 1.87444 0.00015 0.00578 0.00060 0.00638 1.88082 A31 1.83328 0.00002 0.00216 -0.00027 0.00189 1.83517 A32 1.96248 0.00010 0.00256 -0.00118 0.00138 1.96387 A33 1.88296 -0.00002 -0.00271 -0.00051 -0.00325 1.87971 A34 1.96467 -0.00014 -0.00526 0.00307 -0.00221 1.96246 A35 1.93916 -0.00008 -0.00199 -0.00185 -0.00385 1.93531 A36 1.95590 -0.00004 -0.00110 0.00044 -0.00067 1.95523 A37 1.90090 0.00005 -0.00005 0.00076 0.00071 1.90162 A38 1.93293 0.00002 0.00214 -0.00186 0.00028 1.93321 A39 1.87803 0.00001 -0.00002 0.00029 0.00028 1.87831 A40 1.90050 -0.00001 -0.00112 0.00023 -0.00089 1.89961 A41 1.89383 -0.00002 0.00012 0.00020 0.00032 1.89415 A42 2.13594 0.00048 0.02107 -0.00112 0.01991 2.15585 A43 2.10342 -0.00095 -0.01814 -0.00536 -0.02349 2.07994 A44 2.00652 0.00046 -0.00318 0.00504 0.00187 2.00839 A45 1.83829 0.00003 -0.00019 0.00110 0.00092 1.83921 A46 1.88254 -0.00004 0.00067 0.00004 0.00071 1.88325 A47 1.95876 0.00006 0.00188 -0.00073 0.00115 1.95991 A48 1.87724 0.00002 0.00077 -0.00063 0.00013 1.87738 A49 1.94471 -0.00008 -0.00359 0.00024 -0.00336 1.94135 A50 1.95627 0.00001 0.00049 0.00004 0.00053 1.95680 A51 1.84425 0.00008 0.00341 -0.00022 0.00318 1.84743 A52 1.87621 0.00009 0.00023 0.00211 0.00234 1.87855 A53 1.93510 -0.00006 0.00105 0.00007 0.00111 1.93621 A54 1.89667 -0.00017 -0.00364 -0.00230 -0.00594 1.89073 A55 1.94012 0.00012 0.00246 -0.00053 0.00191 1.94203 A56 1.96626 -0.00006 -0.00322 0.00085 -0.00238 1.96388 A57 1.90548 -0.00004 0.00128 -0.00105 0.00023 1.90570 A58 1.92610 0.00017 -0.00006 0.00191 0.00186 1.92796 A59 1.95645 -0.00003 0.00138 -0.00133 0.00005 1.95650 A60 1.88399 -0.00005 -0.00024 -0.00038 -0.00062 1.88337 A61 1.88249 0.00004 -0.00006 0.00072 0.00065 1.88314 A62 1.90745 -0.00010 -0.00234 0.00012 -0.00222 1.90522 A63 1.90959 -0.00007 0.00064 -0.00119 -0.00055 1.90904 A64 1.94438 -0.00024 -0.00554 0.00106 -0.00448 1.93990 A65 1.95019 -0.00005 -0.00051 0.00015 -0.00036 1.94982 A66 1.89174 0.00021 0.00381 0.00065 0.00447 1.89621 A67 1.88140 0.00006 0.00035 0.00000 0.00034 1.88174 A68 1.88455 0.00012 0.00158 -0.00067 0.00090 1.88546 A69 1.88101 0.00109 0.00834 0.01052 0.01893 1.89993 A70 1.95679 -0.00033 0.00402 -0.00367 0.00029 1.95708 A71 2.11263 -0.00304 0.00667 -0.03198 -0.02529 2.08733 A72 1.83400 -0.00010 -0.02591 0.01596 -0.00997 1.82404 A73 1.82640 0.00086 -0.00847 0.00925 0.00089 1.82729 A74 1.83085 0.00189 0.00921 0.00694 0.01607 1.84692 A75 1.92716 0.00037 0.00579 0.00436 0.01010 1.93726 A76 1.91156 0.00078 0.00921 0.00805 0.01729 1.92884 A77 2.11195 -0.00370 0.00132 -0.04021 -0.03881 2.07314 A78 1.83355 -0.00018 -0.02534 0.01571 -0.00975 1.82381 A79 1.82922 0.00170 0.00394 0.00900 0.01294 1.84216 A80 1.82924 0.00145 0.00014 0.01035 0.01062 1.83986 D1 -0.09556 0.00006 -0.07708 -0.09787 -0.17862 -0.27418 D2 -2.16061 -0.00060 -0.07976 -0.10361 -0.18409 -2.34470 D3 2.06470 -0.00040 -0.09391 -0.09913 -0.19486 1.86983 D4 0.09550 -0.00007 0.07690 0.09772 0.17759 0.27309 D5 2.19213 0.00085 0.10587 0.10886 0.21512 2.40724 D6 -1.91687 -0.00070 0.05592 0.08673 0.14476 -1.77211 D7 2.15878 0.00023 -0.02164 0.00045 -0.02533 2.13345 D8 -0.68137 0.00024 -0.00789 0.00513 -0.00690 -0.68828 D9 0.15438 -0.00101 -0.03830 -0.01600 -0.05002 0.10436 D10 -2.68577 -0.00100 -0.02455 -0.01132 -0.03159 -2.71737 D11 -2.10522 0.00065 0.01621 0.00457 0.02065 -2.08457 D12 1.33782 0.00066 0.02996 0.00925 0.03907 1.37690 D13 3.02458 -0.00013 0.02050 -0.00266 0.02062 3.04520 D14 -0.42175 -0.00009 0.01886 -0.00759 0.01399 -0.40776 D15 -1.25739 0.00071 0.03177 0.01245 0.04090 -1.21649 D16 1.57946 0.00075 0.03012 0.00752 0.03428 1.61374 D17 0.92489 -0.00055 -0.01803 -0.00707 -0.02448 0.90041 D18 -2.52145 -0.00052 -0.01967 -0.01200 -0.03111 -2.55256 D19 0.07865 -0.00007 0.06193 0.07992 0.13879 0.21744 D20 -1.75816 0.00178 0.12424 0.09093 0.20938 -1.54879 D21 1.93584 -0.00109 0.00681 0.08083 0.08727 2.02311 D22 -0.07926 0.00009 -0.06190 -0.08070 -0.13797 -0.21724 D23 1.74213 -0.00209 -0.13544 -0.09649 -0.22528 1.51686 D24 -1.94476 0.00082 -0.01307 -0.08178 -0.09538 -2.04014 D25 -3.01980 -0.00055 -0.05672 -0.01685 -0.07102 -3.09083 D26 -1.00984 -0.00020 -0.08085 0.00677 -0.07152 -1.08136 D27 1.16571 -0.00050 -0.05725 -0.01577 -0.07040 1.09531 D28 1.73285 0.00017 0.04502 -0.01504 0.02779 1.76064 D29 -2.54037 0.00052 0.02089 0.00857 0.02729 -2.51308 D30 -0.36482 0.00022 0.04449 -0.01396 0.02842 -0.33641 D31 -0.64787 -0.00022 -0.00962 -0.01969 -0.02976 -0.67763 D32 1.36209 0.00014 -0.03375 0.00392 -0.03026 1.33183 D33 -2.74555 -0.00016 -0.01014 -0.01861 -0.02913 -2.77468 D34 1.27183 -0.00018 0.06100 -0.01532 0.04478 1.31660 D35 -3.00042 0.00027 0.03902 0.01080 0.04900 -2.95142 D36 -0.87164 0.00010 0.04878 0.00101 0.04889 -0.82275 D37 2.82112 -0.00033 -0.03320 -0.00922 -0.04149 2.77963 D38 -1.45113 0.00012 -0.05518 0.01690 -0.03726 -1.48839 D39 0.67766 -0.00005 -0.04542 0.00711 -0.03738 0.64028 D40 -1.08743 -0.00016 0.01941 -0.00786 0.01143 -1.07600 D41 0.92350 0.00029 -0.00258 0.01826 0.01566 0.93916 D42 3.05229 0.00012 0.00719 0.00846 0.01554 3.06783 D43 -2.25938 0.00006 0.01337 0.01046 0.02395 -2.23543 D44 -0.24769 0.00025 0.01974 0.01055 0.03040 -0.21729 D45 1.87158 0.00010 0.01491 0.00840 0.02343 1.89501 D46 0.60066 -0.00013 -0.00185 0.00455 0.00258 0.60324 D47 2.61234 0.00007 0.00451 0.00464 0.00904 2.62139 D48 -1.55157 -0.00009 -0.00031 0.00249 0.00207 -1.54950 D49 -2.65816 -0.00006 -0.00735 -0.01987 -0.02709 -2.68525 D50 -0.65673 -0.00001 -0.00689 -0.02032 -0.02708 -0.68381 D51 1.45436 -0.00005 -0.00650 -0.02341 -0.02979 1.42458 D52 0.76892 -0.00010 0.00229 -0.01400 -0.01183 0.75710 D53 2.77036 -0.00006 0.00275 -0.01445 -0.01182 2.75854 D54 -1.40174 -0.00009 0.00315 -0.01754 -0.01452 -1.41626 D55 1.03882 0.00007 0.01308 0.00608 0.01916 1.05798 D56 3.12212 0.00011 0.01638 0.00489 0.02128 -3.13979 D57 -1.08796 0.00009 0.01751 0.00341 0.02091 -1.06705 D58 -1.07107 0.00004 0.01069 0.00579 0.01648 -1.05459 D59 1.01222 0.00008 0.01399 0.00460 0.01860 1.03082 D60 3.08533 0.00006 0.01512 0.00312 0.01824 3.10357 D61 3.09235 -0.00006 0.01272 0.00047 0.01319 3.10554 D62 -1.10754 -0.00002 0.01603 -0.00072 0.01531 -1.09223 D63 0.96557 -0.00004 0.01715 -0.00221 0.01495 0.98052 D64 1.09581 0.00003 -0.00534 0.00399 -0.00135 1.09445 D65 -3.11155 0.00004 -0.00607 0.00512 -0.00095 -3.11250 D66 -1.03022 0.00006 -0.00466 0.00472 0.00006 -1.03017 D67 -1.02415 -0.00013 -0.01093 0.00181 -0.00911 -1.03326 D68 1.05168 -0.00012 -0.01166 0.00294 -0.00871 1.04297 D69 3.13301 -0.00011 -0.01025 0.00254 -0.00770 3.12531 D70 -3.13819 0.00005 -0.00228 0.00165 -0.00064 -3.13883 D71 -1.06236 0.00007 -0.00301 0.00278 -0.00024 -1.06260 D72 1.01897 0.00008 -0.00160 0.00238 0.00077 1.01974 D73 -0.73502 -0.00006 0.00311 -0.00166 0.00142 -0.73360 D74 -2.73591 -0.00008 0.00202 -0.00148 0.00051 -2.73540 D75 1.38396 -0.00011 -0.00033 -0.00108 -0.00143 1.38253 D76 2.69571 0.00014 0.00742 0.00464 0.01209 2.70780 D77 0.69482 0.00012 0.00634 0.00481 0.01118 0.70600 D78 -1.46849 0.00009 0.00399 0.00522 0.00924 -1.45926 D79 -0.26010 -0.00016 -0.00262 -0.00788 -0.01057 -0.27066 D80 -2.28321 -0.00004 -0.00022 -0.00611 -0.00639 -2.28960 D81 1.84379 0.00001 0.00298 -0.00862 -0.00570 1.83809 D82 2.59821 -0.00010 0.00014 -0.01333 -0.01314 2.58507 D83 0.57509 0.00001 0.00254 -0.01156 -0.00896 0.56613 D84 -1.58109 0.00006 0.00574 -0.01407 -0.00827 -1.58936 D85 -3.10929 -0.00002 0.00487 0.00013 0.00500 -3.10429 D86 -1.01792 0.00004 0.00654 0.00083 0.00737 -1.01054 D87 1.09175 -0.00001 0.00434 0.00082 0.00516 1.09691 D88 -1.05250 0.00000 0.00347 0.00120 0.00467 -1.04784 D89 1.03887 0.00006 0.00514 0.00191 0.00704 1.04592 D90 -3.13465 0.00001 0.00294 0.00189 0.00483 -3.12982 D91 1.05225 -0.00002 0.00227 0.00058 0.00285 1.05510 D92 -3.13956 0.00004 0.00394 0.00129 0.00522 -3.13434 D93 -1.02990 -0.00001 0.00174 0.00127 0.00301 -1.02689 D94 3.12622 -0.00003 -0.00149 0.00069 -0.00081 3.12542 D95 -1.08896 -0.00002 -0.00104 0.00073 -0.00032 -1.08928 D96 1.04149 -0.00005 -0.00313 0.00133 -0.00181 1.03969 D97 -1.11096 0.00010 0.00494 0.00012 0.00506 -1.10589 D98 0.95704 0.00012 0.00539 0.00016 0.00555 0.96260 D99 3.08750 0.00009 0.00330 0.00076 0.00406 3.09156 D100 1.02267 -0.00007 -0.00030 -0.00266 -0.00296 1.01971 D101 3.09067 -0.00006 0.00014 -0.00262 -0.00247 3.08820 D102 -1.06206 -0.00008 -0.00194 -0.00202 -0.00396 -1.06602 Item Value Threshold Converged? Maximum Force 0.004381 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 1.164182 0.001800 NO RMS Displacement 0.248230 0.001200 NO Predicted change in Energy=-2.680850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.764168 -0.166521 -0.072722 2 12 0 2.673035 -1.097801 0.243081 3 17 0 0.694710 -0.731422 -1.800711 4 17 0 0.297604 -0.924298 1.862799 5 8 0 -2.585946 -1.049300 -0.202697 6 6 0 -3.106585 -1.891760 0.874224 7 1 0 -3.419668 -2.844004 0.437804 8 1 0 -2.255273 -2.078603 1.532201 9 6 0 -4.241770 -1.203197 1.612494 10 1 0 -5.086091 -0.978716 0.953224 11 1 0 -4.605806 -1.858235 2.410475 12 1 0 -3.900310 -0.271909 2.074491 13 6 0 -3.252692 -1.205533 -1.492499 14 1 0 -4.331212 -1.246997 -1.308157 15 1 0 -3.043597 -0.279690 -2.036383 16 6 0 -2.749379 -2.413458 -2.265460 17 1 0 -2.951546 -3.350599 -1.739106 18 1 0 -3.264316 -2.457778 -3.230890 19 1 0 -1.674324 -2.336115 -2.448396 20 8 0 -1.055305 1.831888 -0.176262 21 6 0 -1.997951 2.550376 0.665078 22 1 0 -2.893834 1.922574 0.698901 23 1 0 -2.265271 3.480254 0.152847 24 6 0 -0.042722 2.670378 -0.834002 25 1 0 0.851201 2.049533 -0.915486 26 1 0 0.179320 3.506853 -0.165993 27 6 0 -0.521358 3.128061 -2.199232 28 1 0 0.245559 3.762261 -2.655419 29 1 0 -0.681393 2.268776 -2.856039 30 1 0 -1.446419 3.710379 -2.137482 31 6 0 -1.449134 2.802961 2.061430 32 1 0 -2.209253 3.311092 2.664229 33 1 0 -1.180617 1.864847 2.555542 34 1 0 -0.560270 3.439539 2.037807 35 6 0 3.482093 0.849364 0.387470 36 1 0 4.308259 0.838858 1.118092 37 1 0 3.950665 1.174654 -0.554052 38 1 0 2.839661 1.681442 0.705298 39 6 0 3.192302 -3.138705 0.213553 40 1 0 3.841361 -3.368561 -0.646719 41 1 0 3.802007 -3.395016 1.095510 42 1 0 2.391407 -3.886777 0.185557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.575105 0.000000 3 Cl 2.330962 2.867941 0.000000 4 Cl 2.334059 2.880323 3.690014 0.000000 5 O 2.028563 5.278063 3.662977 3.549192 0.000000 6 C 3.059424 5.867939 4.790773 3.674475 1.463066 7 H 3.805422 6.340991 5.138294 4.419729 2.079976 8 H 2.907789 5.187680 4.650334 2.821153 2.044182 9 C 4.001046 7.049888 6.020081 4.554817 2.461779 10 H 4.515667 7.792465 6.408040 5.460263 2.755333 11 H 4.877125 7.632652 6.862891 5.021516 3.400423 12 H 3.802238 6.873501 6.028478 4.253576 2.741801 13 C 3.047633 6.175604 3.987702 4.893028 1.460325 14 H 3.926516 7.175518 5.076251 5.620057 2.075350 15 H 3.010743 6.208474 3.772870 5.175208 2.040625 16 C 3.714551 6.117704 3.860957 5.342680 2.478433 17 H 4.207114 6.374957 4.489885 5.423803 2.791092 18 H 4.634072 7.012143 4.549682 6.401915 3.407925 19 H 3.343553 5.260893 2.933745 4.946528 2.744105 20 O 2.022157 4.760194 3.503134 3.685742 3.262637 21 C 3.073776 5.941833 4.909250 4.333297 3.749191 22 H 3.081429 6.349840 5.115605 4.432225 3.120851 23 H 3.950084 6.734508 5.506005 5.375160 4.554789 24 C 3.024571 4.768083 3.612558 4.506690 4.550005 25 H 2.868896 3.816682 2.922639 4.107189 4.682394 26 H 3.793751 5.252504 4.571751 4.874945 5.329782 27 C 3.928774 5.833262 4.066110 5.795895 5.069420 28 H 4.808867 6.157446 4.596243 6.510057 6.097900 29 H 3.699240 5.673674 3.465338 5.781141 4.655876 30 H 4.445115 6.764286 4.942412 6.365854 5.262742 31 C 3.720431 5.959414 5.657214 4.121044 4.610697 32 H 4.655423 7.009781 6.686599 4.986497 5.232034 33 H 3.347785 5.382880 5.406885 3.231773 4.251480 34 H 4.183250 5.853440 5.805697 4.450803 5.410443 35 C 4.390277 2.113499 3.880274 3.932358 6.385477 36 H 5.306443 2.681465 4.903359 4.443946 7.269091 37 H 4.925452 2.726135 3.973477 4.857120 6.913515 38 H 4.124060 2.822340 4.086907 3.819914 6.141549 39 C 4.956761 2.106133 4.011264 4.000360 6.158492 40 H 5.638566 2.704271 4.264694 4.983003 6.847365 41 H 5.712959 2.697853 5.013793 4.355917 6.927746 42 H 4.885147 2.803749 4.096378 3.996678 5.742478 6 7 8 9 10 6 C 0.000000 7 H 1.093276 0.000000 8 H 1.092051 1.771824 0.000000 9 C 1.519146 2.178989 2.172314 0.000000 10 H 2.181361 2.553806 3.091682 1.094490 0.000000 11 H 2.146824 2.504016 2.518914 1.094701 1.768562 12 H 2.166692 3.086330 2.502872 1.094227 1.778453 13 C 2.468529 2.537428 3.302410 3.258721 3.065021 14 H 2.584225 2.535690 3.615069 2.922348 2.399095 15 H 3.327819 3.583119 4.073370 3.950037 3.687569 16 C 3.202715 2.818208 3.844282 4.327874 4.228313 17 H 2.996956 2.283575 3.578299 4.184404 4.175015 18 H 4.146953 3.692238 4.883542 5.097819 4.797217 19 H 3.645358 3.410914 4.031002 4.936204 5.005368 20 O 4.379135 5.275534 4.432912 4.750257 5.042070 21 C 4.583163 5.583213 4.716520 4.474553 4.698311 22 H 3.824284 4.802598 4.136614 3.524490 3.645292 23 H 5.485137 6.435066 5.727444 5.288841 5.336670 24 C 5.754859 6.590120 5.748664 6.214655 6.476546 25 H 5.865230 6.634638 5.716893 6.550518 6.921980 26 H 6.405017 7.324662 6.325222 6.700270 7.006963 27 C 6.428696 7.142809 6.636219 6.865166 6.902201 28 H 7.460778 8.163618 7.609601 7.937693 7.995352 29 H 6.091509 6.669939 6.374439 6.685707 6.667687 30 H 6.573468 7.313395 6.901676 6.783770 6.692330 31 C 5.118301 6.197369 4.975903 4.904045 5.362523 32 H 5.574853 6.656372 5.507488 5.061233 5.441157 33 H 4.544038 5.627739 4.213421 4.435413 5.089794 34 H 6.021660 7.086543 5.794702 5.940482 6.417192 35 C 7.152718 7.828015 6.542230 8.085280 8.779279 36 H 7.905419 8.587615 7.194653 8.804397 9.569983 37 H 7.826087 8.453118 7.310937 8.801368 9.411261 38 H 6.939319 7.728546 6.385928 7.700053 8.363938 39 C 6.455024 6.622332 5.704272 7.808242 8.587459 40 H 7.264170 7.360292 6.601563 8.667748 9.379264 41 H 7.073711 7.272467 6.214039 8.353064 9.211788 42 H 5.889165 5.909281 5.164744 7.296354 8.059722 11 12 13 14 15 11 H 0.000000 12 H 1.768344 0.000000 13 C 4.182122 3.743592 0.000000 14 H 3.778523 3.546657 1.094945 0.000000 15 H 4.970599 4.199203 1.093946 1.767470 0.000000 16 C 5.061518 4.974540 1.519828 2.186151 2.166104 17 H 4.709857 4.992195 2.180094 2.552319 3.086637 18 H 5.829584 5.773177 2.142488 2.510211 2.493919 19 H 5.694786 5.447244 2.164071 3.089559 2.504705 20 O 5.737096 4.193555 3.973275 4.635977 3.445594 21 C 5.411392 3.683843 4.509586 4.874197 4.049758 22 H 4.489415 2.778668 3.836153 4.017526 3.514851 23 H 6.250956 4.521592 5.063474 5.361860 4.419921 24 C 7.201160 5.656622 5.075453 5.827676 4.376514 25 H 7.490767 6.075023 5.269757 6.154568 4.674521 26 H 7.636739 5.995180 5.978705 6.651957 5.312576 27 C 7.924345 6.421979 5.171044 5.869423 4.242755 28 H 8.988270 7.472269 6.186204 6.917703 5.247773 29 H 7.756894 6.413005 4.532289 5.298847 3.570227 30 H 7.853350 6.294515 5.276819 5.795290 4.299052 31 C 5.640315 3.932335 5.652544 6.005218 5.370021 32 H 5.703489 4.005666 6.226319 6.407709 5.973743 33 H 5.061057 3.491972 5.487018 5.876903 5.399585 34 H 6.676200 4.993201 6.425643 6.883247 6.049678 35 C 8.765714 7.655270 7.287950 8.265447 7.052267 36 H 9.402400 8.338411 8.256071 9.212922 8.077850 37 H 9.549870 8.404736 7.644235 8.661555 7.296035 38 H 8.418546 7.149649 7.090960 8.003198 6.780530 39 C 8.202229 7.873166 6.941593 7.905531 7.219600 40 H 9.109454 8.770844 7.464558 8.469326 7.673001 41 H 8.647667 8.368863 7.826903 8.748762 8.147166 42 H 7.617495 7.498069 6.469992 7.375176 6.891108 16 17 18 19 20 16 C 0.000000 17 H 1.093688 0.000000 18 H 1.095070 1.766457 0.000000 19 H 1.093248 1.778641 1.776281 0.000000 20 O 5.025694 5.735537 5.710667 4.787278 0.000000 21 C 5.813118 6.442899 6.470228 5.803124 1.453499 22 H 5.254472 5.809782 5.896440 5.434070 2.038216 23 H 6.388929 7.121166 6.907097 6.398893 2.071097 24 C 5.934683 6.747788 6.513197 5.507574 1.470039 25 H 5.891086 6.655874 6.527973 5.287911 2.056353 26 H 6.930738 7.700757 7.538505 6.541073 2.080845 27 C 5.973014 6.934735 6.307910 5.590047 2.461213 28 H 6.874680 7.851999 7.165143 6.396796 3.400707 29 H 5.152540 6.162671 5.399289 4.728330 2.740782 30 H 6.262225 7.230596 6.522764 6.058770 2.743735 31 C 6.900988 7.386990 7.679773 6.841005 2.470901 32 H 7.573905 8.019881 8.315374 7.636494 3.404119 33 H 6.633775 6.984345 7.517293 6.552193 2.734875 34 H 7.587350 8.129529 8.357594 7.397656 2.780594 35 C 7.517665 7.972059 8.339290 6.691641 4.676658 36 H 8.475626 8.855501 9.334096 7.654515 5.606183 37 H 7.790639 8.338032 8.509758 6.895980 5.063044 38 H 7.538633 8.051996 8.359741 6.816349 3.996317 39 C 6.478817 6.450167 7.349542 5.604835 6.549879 40 H 6.853496 6.880205 7.615650 5.893621 7.158445 41 H 7.428340 7.324446 8.338410 6.608385 7.247855 42 H 5.882673 5.704294 6.760278 5.086496 6.686843 21 22 23 24 25 21 C 0.000000 22 H 1.094479 0.000000 23 H 1.094767 1.766248 0.000000 24 C 2.466691 3.322326 2.563103 0.000000 25 H 3.296467 4.080154 3.591755 1.091415 0.000000 26 H 2.519134 3.564023 2.465440 1.093266 1.771143 27 C 3.273884 3.934592 2.949160 1.517372 2.166828 28 H 4.186610 4.948909 3.777586 2.143099 2.515474 29 H 3.769733 4.201470 3.609673 2.158198 2.482471 30 H 3.082878 3.651893 2.443171 2.179685 3.087190 31 C 1.521446 2.172263 2.183460 3.221662 3.836825 32 H 2.149405 2.501829 2.517697 4.164372 4.875682 33 H 2.170677 2.526967 3.091757 3.665065 4.026218 34 H 2.177596 3.088588 2.541999 3.017740 3.556165 35 C 5.744684 6.473115 6.325253 4.151193 3.171701 36 H 6.550023 7.295225 7.149823 5.108441 4.189561 37 H 6.226148 6.998317 6.667335 4.273488 3.240790 38 H 4.915197 5.738568 5.440704 3.414026 2.591603 39 C 7.714158 7.930521 8.579010 6.731136 5.802869 40 H 8.417374 8.670044 9.210675 7.182615 6.194274 41 H 8.316998 8.559694 9.217907 7.435991 6.511103 42 H 7.805981 7.870569 8.715439 7.068293 6.230915 26 27 28 29 30 26 H 0.000000 27 C 2.183688 0.000000 28 H 2.503371 1.094751 0.000000 29 H 3.083831 1.093333 1.769176 0.000000 30 H 2.563439 1.094826 1.770237 1.783201 0.000000 31 C 2.847585 4.372608 5.103030 5.005626 4.295845 32 H 3.708606 5.151285 5.876080 5.821867 4.878297 33 H 3.457219 4.963689 5.726105 5.449550 5.049863 34 H 2.325566 4.248650 4.772827 5.033397 4.276874 35 C 4.275146 5.283096 5.312184 5.465318 6.233058 36 H 5.080867 6.290492 6.268270 6.537203 7.208378 37 H 4.451155 5.149893 4.983900 5.286985 6.169737 38 H 3.341959 4.671772 4.727959 5.042411 5.528876 39 C 7.306542 7.673666 8.033531 7.325897 8.599711 40 H 7.804676 7.978077 8.234882 7.557511 8.960713 41 H 7.896268 8.491015 8.828613 8.233721 9.406638 42 H 7.725457 7.961116 8.437037 7.522250 8.822822 31 32 33 34 35 31 C 0.000000 32 H 1.095146 0.000000 33 H 1.093758 1.778069 0.000000 34 H 1.093558 1.768629 1.769897 0.000000 35 C 5.561986 6.605691 5.241431 5.076743 0.000000 36 H 6.155905 7.140059 5.765993 5.595713 1.102936 37 H 6.216909 7.270921 6.039536 5.674150 1.100835 38 H 4.635803 5.655502 4.429411 4.052903 1.098219 39 C 7.762794 8.762561 7.045769 7.789929 4.002364 40 H 8.568027 9.601566 7.928638 8.539980 4.357696 41 H 8.180611 9.141554 7.390831 8.162630 4.314908 42 H 7.938592 8.894898 7.173379 8.112838 4.864299 36 37 38 39 40 36 H 0.000000 37 H 1.742612 0.000000 38 H 1.742735 1.754174 0.000000 39 C 4.229013 4.446278 4.857981 0.000000 40 H 4.586384 4.545474 5.322958 1.101899 0.000000 41 H 4.264093 4.860559 5.181582 1.102399 1.742875 42 H 5.184165 5.347559 5.610359 1.096280 1.750314 41 42 41 H 0.000000 42 H 1.749181 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3290522 0.2555329 0.2133936 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 967.2061519249 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8662 LenP2D= 23269. 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= -0.009753 -0.128845 -0.020613 Rot= 0.999994 -0.000486 0.000226 0.003534 Ang= -0.41 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.970711816 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8662 LenP2D= 23269. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.001657402 -0.000759621 0.000523343 2 12 -0.002068148 -0.002408843 -0.000058239 3 17 -0.000710495 0.000793402 -0.002983539 4 17 -0.001938945 0.000846924 0.002351653 5 8 0.000559737 0.001078853 -0.000239858 6 6 -0.000154713 0.000109680 0.000536911 7 1 0.000108541 -0.000013664 -0.000008504 8 1 0.000135570 -0.000070073 0.000214529 9 6 -0.000096770 -0.000004096 -0.000052212 10 1 0.000068739 -0.000016959 -0.000022427 11 1 0.000059893 -0.000047592 -0.000012221 12 1 -0.000002289 -0.000055768 0.000041729 13 6 0.000036643 0.000177302 -0.000591792 14 1 0.000157776 -0.000102554 0.000145838 15 1 -0.000159688 0.000113065 0.000027183 16 6 -0.000003474 -0.000143818 0.000089011 17 1 -0.000057501 0.000005245 0.000085353 18 1 0.000073419 0.000012138 -0.000019356 19 1 -0.000061105 0.000051950 -0.000027543 20 8 -0.000254378 -0.000917504 -0.000111806 21 6 -0.000320035 -0.000104025 0.000543363 22 1 -0.000008646 -0.000062832 -0.000123823 23 1 0.000039006 -0.000000026 -0.000032735 24 6 0.000393051 0.000019335 -0.000545283 25 1 0.000347278 0.000248847 0.000335910 26 1 0.000064864 -0.000141493 -0.000004457 27 6 -0.000181963 -0.000106217 0.000078614 28 1 0.000009727 -0.000056452 0.000044286 29 1 0.000049529 0.000022142 -0.000037862 30 1 -0.000058352 0.000030170 0.000040912 31 6 -0.000035187 0.000183265 -0.000113600 32 1 -0.000009746 -0.000025082 -0.000021335 33 1 0.000094908 0.000034271 0.000062401 34 1 -0.000012093 -0.000102805 -0.000003329 35 6 0.003737532 0.002130288 -0.000127901 36 1 -0.000709379 0.000069267 0.000421483 37 1 -0.000513750 0.000154237 -0.000969568 38 1 -0.002206740 0.000803514 0.000546206 39 6 0.005762652 -0.002199251 0.000321787 40 1 -0.000471037 -0.000032067 -0.000674068 41 1 -0.000544181 -0.000102450 0.000496060 42 1 -0.002777651 0.000589299 -0.000125112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005762652 RMS 0.000943618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003522495 RMS 0.000653822 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 4 5 DE= -3.52D-03 DEPred=-2.68D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 1.4270D+00 2.3027D+00 Trust test= 1.31D+00 RLast= 7.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00261 0.00492 0.00495 0.00517 0.00548 Eigenvalues --- 0.00760 0.00769 0.00781 0.00843 0.00862 Eigenvalues --- 0.00950 0.01521 0.01559 0.01677 0.01843 Eigenvalues --- 0.02449 0.02489 0.04237 0.04281 0.04400 Eigenvalues --- 0.04430 0.04754 0.04858 0.05308 0.05319 Eigenvalues --- 0.05330 0.05340 0.05496 0.05519 0.05539 Eigenvalues --- 0.05547 0.05759 0.05786 0.05811 0.05845 Eigenvalues --- 0.05866 0.05884 0.06895 0.07464 0.08337 Eigenvalues --- 0.08875 0.09406 0.09468 0.09648 0.09652 Eigenvalues --- 0.09853 0.10282 0.10732 0.11057 0.12285 Eigenvalues --- 0.12673 0.12716 0.12853 0.12877 0.14740 Eigenvalues --- 0.15061 0.15095 0.15922 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 0.16004 0.16019 0.16075 0.16170 Eigenvalues --- 0.16392 0.16577 0.19644 0.21955 0.21960 Eigenvalues --- 0.21980 0.21994 0.23735 0.23799 0.24122 Eigenvalues --- 0.24209 0.30301 0.30323 0.30484 0.30715 Eigenvalues --- 0.34186 0.34193 0.34198 0.34233 0.34254 Eigenvalues --- 0.34262 0.34268 0.34279 0.34317 0.34338 Eigenvalues --- 0.34345 0.34364 0.34368 0.34377 0.34397 Eigenvalues --- 0.34407 0.34425 0.34449 0.34577 0.34649 Eigenvalues --- 0.35893 0.36515 0.36634 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37283 0.37470 0.43021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.05978756D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36421 -0.36421 Iteration 1 RMS(Cart)= 0.22404716 RMS(Int)= 0.00950345 Iteration 2 RMS(Cart)= 0.02778233 RMS(Int)= 0.00158621 Iteration 3 RMS(Cart)= 0.00027289 RMS(Int)= 0.00158260 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00158260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40488 0.00060 0.00101 0.00468 0.00428 4.40916 R2 4.41073 -0.00018 0.01623 0.00201 0.01685 4.42758 R3 3.83343 -0.00108 0.00641 -0.00475 0.00166 3.83509 R4 3.82132 -0.00100 0.00448 -0.00498 -0.00050 3.82082 R5 5.41962 0.00093 0.08707 0.04236 0.13051 5.55013 R6 5.44302 0.00120 0.09514 0.04791 0.14420 5.58722 R7 3.99393 0.00301 -0.01894 0.02518 0.00624 4.00018 R8 3.98001 0.00218 -0.02065 0.01481 -0.00584 3.97417 R9 2.76479 0.00052 -0.00314 0.00112 -0.00203 2.76277 R10 2.75961 0.00028 -0.00246 0.00037 -0.00209 2.75752 R11 2.06599 -0.00001 0.00031 0.00023 0.00053 2.06653 R12 2.06368 0.00024 -0.00020 0.00035 0.00015 2.06383 R13 2.87077 -0.00011 0.00063 -0.00048 0.00014 2.87092 R14 2.06829 -0.00004 0.00014 -0.00013 0.00001 2.06830 R15 2.06869 0.00000 -0.00006 0.00023 0.00017 2.06886 R16 2.06779 -0.00003 -0.00004 -0.00030 -0.00034 2.06745 R17 2.06915 -0.00013 0.00033 -0.00026 0.00007 2.06921 R18 2.06726 0.00006 0.00025 0.00025 0.00051 2.06776 R19 2.87206 -0.00003 0.00077 0.00010 0.00087 2.87293 R20 2.06677 0.00004 0.00011 0.00024 0.00034 2.06711 R21 2.06938 -0.00001 -0.00004 -0.00004 -0.00008 2.06930 R22 2.06594 -0.00005 0.00036 -0.00019 0.00017 2.06611 R23 2.74671 0.00031 -0.00256 -0.00006 -0.00262 2.74409 R24 2.77797 0.00048 -0.00105 0.00145 0.00039 2.77837 R25 2.06827 0.00004 -0.00002 0.00004 0.00002 2.06828 R26 2.06881 0.00000 0.00030 0.00018 0.00048 2.06930 R27 2.87512 -0.00002 0.00053 -0.00019 0.00035 2.87546 R28 2.06248 0.00012 0.00005 0.00016 0.00022 2.06269 R29 2.06597 -0.00009 0.00015 -0.00031 -0.00016 2.06581 R30 2.86742 -0.00011 0.00049 -0.00007 0.00042 2.86784 R31 2.06878 -0.00004 0.00001 -0.00004 -0.00002 2.06875 R32 2.06610 -0.00001 0.00027 0.00005 0.00032 2.06642 R33 2.06892 0.00007 0.00001 0.00031 0.00032 2.06924 R34 2.06953 -0.00002 0.00009 0.00016 0.00024 2.06977 R35 2.06690 0.00003 -0.00031 -0.00015 -0.00046 2.06644 R36 2.06653 -0.00007 0.00015 -0.00015 0.00000 2.06652 R37 2.08425 -0.00025 -0.00280 -0.00237 -0.00516 2.07908 R38 2.08028 0.00065 -0.00433 0.00014 -0.00419 2.07608 R39 2.07533 0.00206 -0.00669 0.00395 -0.00274 2.07260 R40 2.08229 0.00026 -0.00370 -0.00100 -0.00470 2.07759 R41 2.08323 0.00011 -0.00336 -0.00134 -0.00470 2.07853 R42 2.07167 0.00163 -0.00764 0.00225 -0.00538 2.06628 A1 1.82487 0.00215 0.00461 0.01054 0.00862 1.83349 A2 1.99227 -0.00032 0.01200 0.00541 0.01896 2.01123 A3 1.86675 -0.00064 0.01250 0.00437 0.02023 1.88698 A4 1.89693 -0.00054 -0.00591 -0.00280 -0.00797 1.88896 A5 2.01396 -0.00079 -0.01251 -0.00756 -0.01792 1.99604 A6 1.87285 0.00011 -0.00879 -0.00929 -0.02088 1.85198 A7 1.39403 0.00115 -0.02320 -0.00582 -0.03174 1.36229 A8 1.76711 -0.00216 -0.02740 -0.02544 -0.05652 1.71059 A9 1.85863 0.00051 -0.00965 0.00421 -0.00318 1.85545 A10 1.79444 -0.00208 -0.02263 -0.02207 -0.04908 1.74537 A11 1.84376 0.00044 -0.01225 0.00354 -0.00726 1.83650 A12 2.49700 0.00186 0.05647 0.02788 0.08430 2.58130 A13 1.50515 -0.00165 0.00196 -0.02497 -0.03484 1.47031 A14 1.49913 -0.00156 -0.00247 -0.02557 -0.03944 1.45969 A15 2.12116 -0.00057 0.00479 -0.00102 0.00370 2.12486 A16 2.10968 0.00020 -0.00744 -0.00113 -0.00857 2.10111 A17 2.01091 0.00035 0.00088 0.00061 0.00144 2.01235 A18 1.88558 -0.00015 0.00128 -0.00132 -0.00005 1.88554 A19 1.83859 0.00001 -0.00057 0.00197 0.00139 1.83999 A20 1.94189 0.00023 -0.00083 0.00190 0.00107 1.94296 A21 1.89097 0.00000 0.00178 -0.00027 0.00152 1.89249 A22 1.95497 -0.00004 -0.00012 -0.00149 -0.00161 1.95336 A23 1.94686 -0.00006 -0.00143 -0.00065 -0.00208 1.94478 A24 1.95701 -0.00006 0.00070 -0.00037 0.00033 1.95734 A25 1.90872 -0.00011 0.00055 0.00002 0.00057 1.90929 A26 1.93667 0.00004 -0.00158 -0.00077 -0.00236 1.93431 A27 1.88103 0.00008 -0.00003 0.00041 0.00038 1.88141 A28 1.89704 0.00004 0.00000 0.00064 0.00065 1.89769 A29 1.88102 0.00002 0.00040 0.00012 0.00052 1.88154 A30 1.88082 -0.00008 0.00232 -0.00199 0.00033 1.88115 A31 1.83517 0.00007 0.00069 0.00212 0.00281 1.83798 A32 1.96387 -0.00012 0.00050 -0.00029 0.00021 1.96408 A33 1.87971 -0.00003 -0.00118 -0.00026 -0.00145 1.87826 A34 1.96246 0.00003 -0.00081 -0.00211 -0.00292 1.95954 A35 1.93531 0.00014 -0.00140 0.00269 0.00128 1.93659 A36 1.95523 -0.00011 -0.00024 -0.00104 -0.00128 1.95395 A37 1.90162 0.00006 0.00026 0.00049 0.00075 1.90237 A38 1.93321 -0.00004 0.00010 0.00000 0.00011 1.93331 A39 1.87831 0.00005 0.00010 0.00061 0.00071 1.87902 A40 1.89961 0.00009 -0.00032 0.00064 0.00032 1.89993 A41 1.89415 -0.00004 0.00012 -0.00070 -0.00058 1.89357 A42 2.15585 -0.00039 0.00725 0.00034 0.00757 2.16342 A43 2.07994 0.00013 -0.00855 -0.00157 -0.01011 2.06982 A44 2.00839 0.00024 0.00068 0.00052 0.00121 2.00960 A45 1.83921 -0.00011 0.00033 -0.00096 -0.00063 1.83858 A46 1.88325 -0.00004 0.00026 -0.00103 -0.00077 1.88247 A47 1.95991 0.00008 0.00042 0.00075 0.00117 1.96108 A48 1.87738 0.00000 0.00005 0.00035 0.00039 1.87777 A49 1.94135 0.00013 -0.00122 0.00154 0.00032 1.94167 A50 1.95680 -0.00007 0.00019 -0.00073 -0.00054 1.95626 A51 1.84743 0.00022 0.00116 0.00446 0.00560 1.85303 A52 1.87855 0.00001 0.00085 -0.00207 -0.00122 1.87734 A53 1.93621 -0.00036 0.00041 -0.00146 -0.00107 1.93514 A54 1.89073 -0.00026 -0.00216 -0.00451 -0.00666 1.88406 A55 1.94203 0.00024 0.00070 0.00430 0.00499 1.94702 A56 1.96388 0.00015 -0.00087 -0.00068 -0.00155 1.96234 A57 1.90570 -0.00009 0.00008 -0.00073 -0.00065 1.90506 A58 1.92796 0.00006 0.00068 0.00057 0.00124 1.92920 A59 1.95650 -0.00005 0.00002 0.00001 0.00003 1.95652 A60 1.88337 -0.00001 -0.00023 -0.00038 -0.00060 1.88277 A61 1.88314 0.00006 0.00024 0.00032 0.00055 1.88370 A62 1.90522 0.00002 -0.00081 0.00019 -0.00062 1.90461 A63 1.90904 -0.00003 -0.00020 0.00012 -0.00008 1.90896 A64 1.93990 0.00013 -0.00163 0.00000 -0.00164 1.93826 A65 1.94982 -0.00001 -0.00013 -0.00044 -0.00057 1.94925 A66 1.89621 -0.00003 0.00163 0.00066 0.00228 1.89849 A67 1.88174 0.00004 0.00013 0.00058 0.00071 1.88245 A68 1.88546 -0.00010 0.00033 -0.00088 -0.00055 1.88490 A69 1.89993 0.00040 0.00689 0.00802 0.01494 1.91487 A70 1.95708 -0.00005 0.00011 0.00104 0.00102 1.95810 A71 2.08733 -0.00187 -0.00921 -0.01918 -0.02840 2.05893 A72 1.82404 0.00062 -0.00363 0.01043 0.00670 1.83074 A73 1.82729 0.00050 0.00032 0.00086 0.00131 1.82860 A74 1.84692 0.00073 0.00585 0.00255 0.00828 1.85521 A75 1.93726 0.00056 0.00368 0.00773 0.01117 1.94843 A76 1.92884 0.00074 0.00630 0.01085 0.01704 1.94588 A77 2.07314 -0.00352 -0.01414 -0.03500 -0.04912 2.02401 A78 1.82381 0.00041 -0.00355 0.01171 0.00781 1.83162 A79 1.84216 0.00115 0.00471 0.00462 0.00923 1.85139 A80 1.83986 0.00112 0.00387 0.00520 0.00919 1.84905 D1 -0.27418 0.00005 -0.06506 -0.10561 -0.17293 -0.44711 D2 -2.34470 -0.00053 -0.06705 -0.11200 -0.17939 -2.52410 D3 1.86983 -0.00005 -0.07097 -0.10658 -0.17873 1.69110 D4 0.27309 -0.00006 0.06468 0.10495 0.17138 0.44447 D5 2.40724 0.00050 0.07835 0.11580 0.19443 2.60167 D6 -1.77211 -0.00029 0.05272 0.09658 0.15053 -1.62158 D7 2.13345 0.00101 -0.00923 -0.00017 -0.01264 2.12080 D8 -0.68828 0.00101 -0.00251 0.00551 -0.00027 -0.68855 D9 0.10436 -0.00113 -0.01822 -0.01471 -0.02950 0.07486 D10 -2.71737 -0.00113 -0.01151 -0.00903 -0.01713 -2.73450 D11 -2.08457 0.00010 0.00752 0.00221 0.00958 -2.07498 D12 1.37690 0.00009 0.01423 0.00789 0.02195 1.39885 D13 3.04520 -0.00093 0.00751 -0.00565 0.00427 3.04947 D14 -0.40776 -0.00093 0.00510 -0.00832 -0.00084 -0.40860 D15 -1.21649 0.00086 0.01490 0.00613 0.01821 -1.19828 D16 1.61374 0.00087 0.01248 0.00345 0.01310 1.62684 D17 0.90041 -0.00026 -0.00892 -0.00932 -0.01781 0.88260 D18 -2.55256 -0.00025 -0.01133 -0.01200 -0.02291 -2.57547 D19 0.21744 -0.00026 0.05055 0.08074 0.12756 0.34500 D20 -1.54879 0.00137 0.07626 0.10080 0.17292 -1.37587 D21 2.02311 0.00043 0.03178 0.08245 0.11220 2.13531 D22 -0.21724 0.00022 -0.05025 -0.08084 -0.12667 -0.34391 D23 1.51686 -0.00149 -0.08205 -0.10518 -0.18246 1.33440 D24 -2.04014 -0.00054 -0.03474 -0.08342 -0.11682 -2.15697 D25 -3.09083 -0.00025 -0.02587 -0.02138 -0.04649 -3.13732 D26 -1.08136 0.00073 -0.02605 -0.00318 -0.02842 -1.10978 D27 1.09531 0.00008 -0.02564 -0.01550 -0.04027 1.05504 D28 1.76064 -0.00066 0.01012 -0.00647 0.00299 1.76363 D29 -2.51308 0.00032 0.00994 0.01173 0.02106 -2.49202 D30 -0.33641 -0.00033 0.01035 -0.00059 0.00921 -0.32720 D31 -0.67763 -0.00050 -0.01084 -0.01769 -0.02879 -0.70642 D32 1.33183 0.00048 -0.01102 0.00051 -0.01072 1.32112 D33 -2.77468 -0.00017 -0.01061 -0.01182 -0.02257 -2.79725 D34 1.31660 -0.00141 0.01631 -0.01041 0.00632 1.32292 D35 -2.95142 -0.00013 0.01785 0.01512 0.03357 -2.91785 D36 -0.82275 -0.00069 0.01780 0.00444 0.02268 -0.80007 D37 2.77963 0.00006 -0.01511 -0.01465 -0.03031 2.74933 D38 -1.48839 0.00135 -0.01357 0.01087 -0.00305 -1.49144 D39 0.64028 0.00078 -0.01361 0.00020 -0.01395 0.62633 D40 -1.07600 -0.00062 0.00416 -0.00839 -0.00430 -1.08030 D41 0.93916 0.00067 0.00570 0.01714 0.02295 0.96211 D42 3.06783 0.00010 0.00566 0.00646 0.01206 3.07989 D43 -2.23543 0.00010 0.00872 0.01533 0.02410 -2.21133 D44 -0.21729 0.00004 0.01107 0.01538 0.02651 -0.19078 D45 1.89501 0.00010 0.00853 0.01687 0.02545 1.92046 D46 0.60324 0.00009 0.00094 0.00967 0.01055 0.61379 D47 2.62139 0.00003 0.00329 0.00972 0.01296 2.63435 D48 -1.54950 0.00010 0.00075 0.01120 0.01190 -1.53760 D49 -2.68525 -0.00014 -0.00987 -0.00952 -0.01934 -2.70459 D50 -0.68381 -0.00018 -0.00986 -0.00969 -0.01951 -0.70331 D51 1.42458 -0.00004 -0.01085 -0.00520 -0.01600 1.40857 D52 0.75710 0.00001 -0.00431 -0.00392 -0.00828 0.74882 D53 2.75854 -0.00003 -0.00430 -0.00409 -0.00844 2.75010 D54 -1.41626 0.00011 -0.00529 0.00040 -0.00494 -1.42120 D55 1.05798 -0.00006 0.00698 -0.00355 0.00343 1.06140 D56 -3.13979 -0.00007 0.00775 -0.00326 0.00449 -3.13530 D57 -1.06705 -0.00010 0.00762 -0.00357 0.00405 -1.06300 D58 -1.05459 0.00000 0.00600 -0.00215 0.00385 -1.05074 D59 1.03082 -0.00002 0.00677 -0.00186 0.00491 1.03574 D60 3.10357 -0.00004 0.00664 -0.00217 0.00447 3.10804 D61 3.10554 0.00007 0.00480 -0.00028 0.00453 3.11007 D62 -1.09223 0.00005 0.00558 0.00001 0.00559 -1.08664 D63 0.98052 0.00003 0.00544 -0.00030 0.00515 0.98566 D64 1.09445 -0.00009 -0.00049 -0.00325 -0.00375 1.09071 D65 -3.11250 -0.00007 -0.00035 -0.00281 -0.00316 -3.11566 D66 -1.03017 -0.00010 0.00002 -0.00336 -0.00334 -1.03351 D67 -1.03326 0.00008 -0.00332 0.00114 -0.00217 -1.03543 D68 1.04297 0.00011 -0.00317 0.00159 -0.00158 1.04139 D69 3.12531 0.00007 -0.00280 0.00104 -0.00176 3.12354 D70 -3.13883 0.00001 -0.00023 0.00103 0.00079 -3.13803 D71 -1.06260 0.00003 -0.00009 0.00147 0.00138 -1.06122 D72 1.01974 0.00000 0.00028 0.00092 0.00120 1.02094 D73 -0.73360 -0.00004 0.00052 0.00294 0.00343 -0.73017 D74 -2.73540 0.00003 0.00019 0.00347 0.00363 -2.73177 D75 1.38253 0.00009 -0.00052 0.00463 0.00409 1.38662 D76 2.70780 -0.00003 0.00440 0.00585 0.01028 2.71807 D77 0.70600 0.00004 0.00407 0.00639 0.01048 0.71647 D78 -1.45926 0.00010 0.00336 0.00755 0.01093 -1.44833 D79 -0.27066 -0.00017 -0.00385 -0.01529 -0.01918 -0.28984 D80 -2.28960 0.00002 -0.00233 -0.01133 -0.01368 -2.30329 D81 1.83809 0.00005 -0.00208 -0.00817 -0.01028 1.82781 D82 2.58507 -0.00027 -0.00479 -0.01774 -0.02250 2.56257 D83 0.56613 -0.00008 -0.00326 -0.01378 -0.01701 0.54912 D84 -1.58936 -0.00005 -0.00301 -0.01062 -0.01360 -1.60296 D85 -3.10429 -0.00001 0.00182 0.00052 0.00234 -3.10196 D86 -1.01054 0.00001 0.00269 0.00141 0.00410 -1.00644 D87 1.09691 -0.00003 0.00188 -0.00001 0.00187 1.09877 D88 -1.04784 -0.00002 0.00170 0.00083 0.00253 -1.04531 D89 1.04592 0.00001 0.00257 0.00172 0.00429 1.05021 D90 -3.12982 -0.00004 0.00176 0.00030 0.00206 -3.12776 D91 1.05510 0.00003 0.00104 0.00185 0.00288 1.05798 D92 -3.13434 0.00005 0.00190 0.00274 0.00464 -3.12969 D93 -1.02689 0.00001 0.00110 0.00132 0.00241 -1.02447 D94 3.12542 -0.00011 -0.00029 -0.00522 -0.00552 3.11990 D95 -1.08928 -0.00014 -0.00011 -0.00579 -0.00591 -1.09519 D96 1.03969 -0.00010 -0.00066 -0.00514 -0.00580 1.03389 D97 -1.10589 0.00008 0.00184 0.00213 0.00398 -1.10191 D98 0.96260 0.00005 0.00202 0.00157 0.00359 0.96619 D99 3.09156 0.00010 0.00148 0.00222 0.00370 3.09527 D100 1.01971 0.00002 -0.00108 -0.00106 -0.00214 1.01757 D101 3.08820 0.00000 -0.00090 -0.00163 -0.00253 3.08567 D102 -1.06602 0.00004 -0.00144 -0.00098 -0.00242 -1.06844 Item Value Threshold Converged? Maximum Force 0.003522 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 1.177228 0.001800 NO RMS Displacement 0.241724 0.001200 NO Predicted change in Energy=-7.422890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.777436 -0.325212 -0.111694 2 12 0 2.703691 -0.996426 0.243646 3 17 0 0.639502 -0.980855 -1.845581 4 17 0 0.218737 -1.161186 1.837232 5 8 0 -2.669554 -1.051145 -0.219148 6 6 0 -3.243422 -1.864372 0.851723 7 1 0 -3.620953 -2.790098 0.408584 8 1 0 -2.406752 -2.112079 1.508512 9 6 0 -4.329765 -1.108521 1.597772 10 1 0 -5.160243 -0.826525 0.943016 11 1 0 -4.732160 -1.742512 2.394454 12 1 0 -3.925642 -0.204020 2.061990 13 6 0 -3.354135 -1.139899 -1.504757 14 1 0 -4.431715 -1.110784 -1.312519 15 1 0 -3.087928 -0.222118 -2.037778 16 6 0 -2.943641 -2.369015 -2.299770 17 1 0 -3.205680 -3.296723 -1.782813 18 1 0 -3.469281 -2.364136 -3.260377 19 1 0 -1.867569 -2.364076 -2.493237 20 8 0 -0.945433 1.688993 -0.164617 21 6 0 -1.833747 2.451628 0.694403 22 1 0 -2.767902 1.882062 0.723600 23 1 0 -2.043077 3.405389 0.198823 24 6 0 0.124359 2.467681 -0.805568 25 1 0 0.982497 1.797750 -0.884490 26 1 0 0.393072 3.280719 -0.126006 27 6 0 -0.315869 2.972667 -2.167288 28 1 0 0.491548 3.565739 -2.608642 29 1 0 -0.522455 2.134689 -2.838750 30 1 0 -1.204944 3.608626 -2.103151 31 6 0 -1.262446 2.645974 2.091257 32 1 0 -1.986422 3.189755 2.707525 33 1 0 -1.048654 1.684159 2.565574 34 1 0 -0.335855 3.226415 2.071672 35 6 0 3.055688 1.089278 0.326042 36 1 0 3.831391 1.305406 1.075724 37 1 0 3.459124 1.479620 -0.618325 38 1 0 2.216699 1.742255 0.595536 39 6 0 3.505045 -2.940657 0.267634 40 1 0 4.182637 -3.110333 -0.581358 41 1 0 4.122516 -3.110991 1.161794 42 1 0 2.779145 -3.758023 0.243754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.563011 0.000000 3 Cl 2.333227 2.937004 0.000000 4 Cl 2.342974 2.956629 3.711156 0.000000 5 O 2.029441 5.393415 3.687828 3.547257 0.000000 6 C 3.062396 6.040798 4.809693 3.667731 1.461994 7 H 3.798939 6.576138 5.148407 4.408811 2.079223 8 H 2.910778 5.381560 4.670040 2.811663 2.044371 9 C 4.019314 7.163499 6.047031 4.555105 2.461867 10 H 4.535716 7.896799 6.437168 5.463062 2.757646 11 H 4.891764 7.776535 6.885693 5.015957 3.400477 12 H 3.827635 6.919706 6.059136 4.259409 2.738424 13 C 3.040348 6.306723 4.011308 4.892316 1.459219 14 H 3.925921 7.304023 5.100812 5.616955 2.074664 15 H 3.009784 6.272743 3.808721 5.179922 2.041994 16 C 3.695571 6.343920 3.869391 5.345491 2.478082 17 H 4.185557 6.657220 4.489166 5.421428 2.788387 18 H 4.617082 7.228720 4.560395 6.405793 3.407725 19 H 3.319202 5.500674 2.935671 4.955056 2.745623 20 O 2.021891 4.549094 3.530687 3.672358 3.237888 21 C 3.078381 5.716696 4.934615 4.309429 3.715181 22 H 3.087349 6.201160 5.138812 4.406988 3.082555 23 H 3.951664 6.473777 5.533078 5.352924 4.519720 24 C 3.015783 4.444530 3.638599 4.490209 4.531222 25 H 2.863834 3.470248 2.960066 4.092237 4.679354 26 H 3.791178 4.875405 4.602031 4.859549 5.305978 27 C 3.913376 5.539318 4.080020 5.780201 5.052340 28 H 4.794222 5.817428 4.612556 6.494924 6.084231 29 H 3.681435 5.450970 3.470324 5.768619 4.649934 30 H 4.429869 6.480076 4.952944 6.348590 5.235267 31 C 3.730439 5.693065 5.680668 4.093030 4.581115 32 H 4.665259 6.752183 6.709713 4.954879 5.197818 33 H 3.358407 5.163039 5.423141 3.198866 4.226568 34 H 4.192390 5.514790 5.830722 4.428722 5.384378 35 C 4.109165 2.116803 3.852189 3.923847 6.136533 36 H 5.030921 2.694901 4.893789 4.440185 7.035077 37 H 4.632768 2.728458 3.938321 4.848064 6.642651 38 H 3.706675 2.803812 3.982705 3.736794 5.687026 39 C 5.032305 2.103040 4.064215 4.053391 6.475560 40 H 5.707873 2.708601 4.322817 5.035996 7.164075 41 H 5.778571 2.706926 5.070816 4.415592 7.230642 42 H 4.955785 2.762627 4.081183 3.979752 6.101621 6 7 8 9 10 6 C 0.000000 7 H 1.093559 0.000000 8 H 1.092131 1.773087 0.000000 9 C 1.519223 2.178137 2.170962 0.000000 10 H 2.181665 2.551598 3.090979 1.094496 0.000000 11 H 2.147373 2.505174 2.515750 1.094792 1.768886 12 H 2.164934 3.084540 2.500811 1.094046 1.778723 13 C 2.467815 2.540713 3.304914 3.252463 3.058075 14 H 2.581448 2.537642 3.614040 2.912076 2.387256 15 H 3.327220 3.586549 4.075798 3.942727 3.680345 16 C 3.205688 2.823339 3.854514 4.324466 4.219983 17 H 2.998972 2.287213 3.588104 4.180926 4.165614 18 H 4.148511 3.696718 4.892321 5.091033 4.784571 19 H 3.651223 3.417077 4.045765 4.937122 5.001360 20 O 4.352022 5.248736 4.402608 4.731363 5.031829 21 C 4.543103 5.545403 4.671031 4.440816 4.676930 22 H 3.778663 4.759833 4.086524 3.485280 3.620480 23 H 5.444032 6.396699 5.682429 5.249893 5.308450 24 C 5.731949 6.568544 5.721511 6.197135 6.468103 25 H 5.855251 6.626624 5.700897 6.544322 6.925305 26 H 6.375892 7.297466 6.292292 6.673981 6.989390 27 C 6.409519 7.125178 6.613466 6.851506 6.897522 28 H 7.443805 8.149416 7.588723 7.923868 7.990557 29 H 6.084056 6.663288 6.362728 6.685563 6.676797 30 H 6.545256 7.286260 6.871311 6.761125 6.677881 31 C 5.079757 6.159937 4.928295 4.873213 5.345047 32 H 5.528856 6.611768 5.451950 5.019760 5.414530 33 H 4.510694 5.593595 4.168121 4.416038 5.083443 34 H 5.988183 7.053805 5.753719 5.913338 6.401164 35 C 6.977047 7.722300 6.440898 7.809772 8.458870 36 H 7.755685 8.529693 7.126075 8.526667 9.241874 37 H 7.633312 8.331419 7.199461 8.501550 9.058123 38 H 6.548764 7.392927 6.088162 7.210242 7.819121 39 C 6.858671 7.128982 6.097185 8.155381 8.944994 40 H 7.665018 7.872646 6.984562 9.012039 9.738013 41 H 7.477116 7.786631 6.614331 8.697184 9.562232 42 H 6.342465 6.474975 5.585899 7.706479 8.492145 11 12 13 14 15 11 H 0.000000 12 H 1.768605 0.000000 13 C 4.179227 3.731510 0.000000 14 H 3.772399 3.530671 1.094980 0.000000 15 H 4.965862 4.184518 1.094213 1.766775 0.000000 16 C 5.062315 4.967542 1.520288 2.184530 2.167631 17 H 4.711186 4.986549 2.179735 2.550033 3.087406 18 H 5.827383 5.762114 2.143413 2.508251 2.495681 19 H 5.699275 5.445328 2.164620 3.088637 2.506931 20 O 5.715188 4.174077 3.949741 4.616340 3.428026 21 C 5.374178 3.646750 4.477382 4.844374 4.023270 22 H 4.448325 2.735578 3.800196 3.983864 3.486430 23 H 6.209094 4.476971 5.027992 5.327810 4.387813 24 C 7.179947 5.635901 5.059982 5.815515 4.367166 25 H 7.479454 6.064541 5.274551 6.160882 4.688101 26 H 7.606154 5.965067 5.956877 6.631115 5.295479 27 C 7.908605 6.403795 5.155891 5.860494 4.231752 28 H 8.971935 7.452345 6.176639 6.912910 5.242746 29 H 7.755046 6.408471 4.529998 5.305167 3.574597 30 H 7.829712 6.267924 5.246484 5.771480 4.269016 31 C 5.602647 3.900761 5.624883 5.978560 5.348576 32 H 5.653703 3.961691 6.193534 6.374547 5.947444 33 H 5.033843 3.477912 5.464260 5.856314 5.383621 34 H 6.642434 4.965335 6.400434 6.858580 6.029417 35 C 8.540957 7.309248 7.029004 7.974106 6.712036 36 H 9.184948 7.963834 8.016869 8.934238 7.739780 37 H 9.303554 8.034519 7.353105 8.334114 6.911921 38 H 7.979120 6.608088 6.614547 7.482106 6.239565 39 C 8.591302 8.119360 7.309751 8.296836 7.494843 40 H 9.497368 9.009891 7.844630 8.873548 7.957642 41 H 9.044196 8.604283 8.178999 9.126770 8.400795 42 H 8.068922 7.803274 6.894127 7.837497 7.220149 16 17 18 19 20 16 C 0.000000 17 H 1.093870 0.000000 18 H 1.095029 1.767031 0.000000 19 H 1.093337 1.779066 1.775946 0.000000 20 O 5.001914 5.708296 5.690466 4.764470 0.000000 21 C 5.782347 6.407991 6.442581 5.775223 1.452112 22 H 5.219511 5.770058 5.864657 5.402622 2.036565 23 H 6.355920 7.084972 6.876594 6.369043 2.069523 24 C 5.919365 6.728486 6.502829 5.491983 1.470248 25 H 5.897415 6.655935 6.540983 5.294501 2.060815 26 H 6.912192 7.678462 7.523726 6.525182 2.080067 27 C 5.954519 6.914050 6.294467 5.567301 2.460663 28 H 6.864199 7.838679 7.160750 6.382904 3.400051 29 H 5.141594 6.149386 5.394533 4.708248 2.743820 30 H 6.228476 7.196486 6.491555 6.021993 2.740484 31 C 6.874420 7.355286 7.655803 6.817944 2.470886 32 H 7.542492 7.982739 8.286159 7.609671 3.403695 33 H 6.609899 6.954884 7.495988 6.530727 2.732146 34 H 7.564317 8.102116 8.336868 7.378220 2.781410 35 C 7.405851 7.930259 8.207539 6.641721 4.075460 36 H 8.414059 8.880946 9.250250 7.660335 4.950115 37 H 7.657327 8.281854 8.352108 6.831029 4.432811 38 H 7.205168 7.774963 8.003804 6.563819 3.252652 39 C 6.964474 7.026020 7.837121 6.067936 6.436401 40 H 7.367926 7.487688 8.141609 6.388832 7.035930 41 H 7.903388 7.899853 8.817527 7.056788 7.105162 42 H 6.414759 6.335448 7.298265 5.570113 6.611296 21 22 23 24 25 21 C 0.000000 22 H 1.094488 0.000000 23 H 1.095024 1.766717 0.000000 24 C 2.466648 3.323624 2.566296 0.000000 25 H 3.294191 4.081489 3.593350 1.091530 0.000000 26 H 2.513799 3.559471 2.460869 1.093180 1.766895 27 C 3.280962 3.944505 2.961246 1.517594 2.170657 28 H 4.190268 4.956069 3.785749 2.142810 2.517839 29 H 3.781945 4.218553 3.626819 2.159417 2.489486 30 H 3.091981 3.662566 2.458223 2.180028 3.090194 31 C 1.521629 2.172659 2.183438 3.216615 3.822869 32 H 2.149604 2.501346 2.518589 4.161563 4.863613 33 H 2.169484 2.527420 3.090796 3.654376 4.005174 34 H 2.177348 3.088598 2.540512 3.010978 3.538083 35 C 5.089034 5.890736 5.601604 3.431214 2.503087 36 H 5.792497 6.633792 6.299862 4.316507 3.492999 37 H 5.539182 6.382678 5.886470 3.483100 2.511122 38 H 4.113284 4.988206 4.590108 2.620538 1.927903 39 C 7.600104 7.925679 8.429632 6.467683 5.490277 40 H 8.292157 8.656611 9.045597 6.901749 5.867032 41 H 8.163227 8.520591 9.022476 7.139843 6.175981 42 H 7.748653 7.925310 8.635410 6.848967 5.947057 26 27 28 29 30 26 H 0.000000 27 C 2.182734 0.000000 28 H 2.500883 1.094737 0.000000 29 H 3.083919 1.093501 1.768914 0.000000 30 H 2.563256 1.094994 1.770719 1.783083 0.000000 31 C 2.838995 4.374694 5.100148 5.011384 4.303843 32 H 3.701238 5.157681 5.877357 5.832455 4.891704 33 H 3.445603 4.959558 5.717086 5.448540 5.052227 34 H 2.316047 4.246596 4.764984 5.033779 4.281420 35 C 3.477972 4.596874 4.617363 4.889980 5.513717 36 H 4.143435 5.522378 5.462436 5.913273 6.385510 37 H 3.589848 4.345003 4.137603 4.605690 5.337687 38 H 2.492611 3.944745 4.070380 4.410361 4.740663 39 C 6.967414 7.449539 7.725757 7.185369 8.408194 40 H 7.444038 7.730111 7.893286 7.398917 8.745644 41 H 7.511401 8.233648 8.484035 8.068289 9.175781 42 H 7.441368 7.790662 8.185765 7.424719 8.697611 31 32 33 34 35 31 C 0.000000 32 H 1.095274 0.000000 33 H 1.093514 1.779433 0.000000 34 H 1.093557 1.769187 1.769344 0.000000 35 C 4.917883 5.958720 4.713281 4.372316 0.000000 36 H 5.364290 6.329337 5.116439 4.695544 1.100204 37 H 5.567355 6.606044 5.522600 4.968827 1.098616 38 H 3.893371 4.921584 3.814048 3.301097 1.096772 39 C 7.567365 8.584360 6.885174 7.485977 4.055331 40 H 8.362229 9.410907 7.762522 8.222513 4.441860 41 H 7.937529 8.911107 7.190623 7.801774 4.413487 42 H 7.794800 8.777951 7.047002 7.863008 4.855881 36 37 38 39 40 36 H 0.000000 37 H 1.743196 0.000000 38 H 1.740301 1.756717 0.000000 39 C 4.334578 4.508424 4.867959 0.000000 40 H 4.729487 4.646774 5.366340 1.099413 0.000000 41 H 4.426819 4.968162 5.244692 1.099912 1.744189 42 H 5.238102 5.351492 5.540141 1.093430 1.752171 41 42 41 H 0.000000 42 H 1.751027 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3395015 0.2532940 0.2166377 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 974.6482918526 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8703 LenP2D= 23553. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.39D-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= -0.014155 -0.113971 -0.016853 Rot= 0.999995 -0.000571 -0.000050 0.003234 Ang= -0.38 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.969493905 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8703 LenP2D= 23553. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.002246116 -0.000660265 0.001799750 2 12 -0.003818194 -0.004248021 -0.000231606 3 17 -0.000411173 0.001143773 -0.002077052 4 17 -0.001224370 0.001365255 0.001156055 5 8 0.001297086 0.001147999 -0.000621989 6 6 -0.000694249 -0.000333474 0.000726067 7 1 0.000260051 -0.000025197 0.000059071 8 1 0.000258481 -0.000040778 -0.000024402 9 6 0.000057400 0.000141446 -0.000124465 10 1 0.000033511 0.000027529 0.000050930 11 1 0.000107294 -0.000070500 -0.000129028 12 1 -0.000120038 0.000040911 0.000127606 13 6 -0.000781581 -0.000152698 -0.000866704 14 1 0.000135051 -0.000040173 0.000113746 15 1 0.000072876 0.000026444 0.000299952 16 6 0.000140369 0.000007347 0.000222970 17 1 -0.000017238 0.000061208 -0.000016438 18 1 0.000043136 -0.000001729 -0.000002440 19 1 -0.000068280 -0.000088876 -0.000082291 20 8 -0.000108948 -0.001501579 -0.000320341 21 6 -0.000442862 -0.000029112 0.000415104 22 1 -0.000033690 0.000005792 -0.000003819 23 1 -0.000008625 -0.000001321 0.000030270 24 6 -0.000929214 0.001056604 -0.003581495 25 1 -0.002762538 0.001362714 -0.000527243 26 1 0.000242437 -0.000318456 -0.000105939 27 6 -0.000825934 0.000070981 0.000394121 28 1 0.000016550 -0.000039936 0.000048322 29 1 0.000023753 0.000003468 -0.000051629 30 1 -0.000092718 0.000137860 -0.000200470 31 6 -0.000049675 0.000230867 -0.000281871 32 1 0.000030012 -0.000082333 -0.000003922 33 1 0.000150582 -0.000093236 0.000035652 34 1 -0.000019172 -0.000146713 -0.000005143 35 6 0.002338911 0.001809309 0.001992642 36 1 0.000565662 -0.000548022 0.000822193 37 1 0.000041638 0.001142963 -0.001900370 38 1 0.001727217 -0.000437509 0.002722347 39 6 0.005765119 0.001216170 0.000518511 40 1 0.000095113 -0.000497875 -0.001360961 41 1 -0.000042342 -0.000468205 0.001186775 42 1 -0.003197526 -0.001172633 -0.000202467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005765119 RMS 0.001150348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011314713 RMS 0.001920361 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 1.22D-03 DEPred=-7.42D-04 R=-1.64D+00 Trust test=-1.64D+00 RLast= 6.21D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52792. Iteration 1 RMS(Cart)= 0.12864918 RMS(Int)= 0.00304960 Iteration 2 RMS(Cart)= 0.00621138 RMS(Int)= 0.00027291 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00027286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40916 0.00088 -0.00226 0.00000 -0.00208 4.40708 R2 4.42758 0.00151 -0.00889 0.00000 -0.00873 4.41885 R3 3.83509 -0.00092 -0.00088 0.00000 -0.00088 3.83421 R4 3.82082 0.00116 0.00027 0.00000 0.00027 3.82109 R5 5.55013 0.00388 -0.06890 0.00000 -0.06903 5.48110 R6 5.58722 0.00024 -0.07613 0.00000 -0.07627 5.51095 R7 4.00018 0.00287 -0.00330 0.00000 -0.00330 3.99688 R8 3.97417 0.00184 0.00309 0.00000 0.00309 3.97726 R9 2.76277 0.00069 0.00107 0.00000 0.00107 2.76384 R10 2.75752 0.00053 0.00110 0.00000 0.00110 2.75863 R11 2.06653 -0.00009 -0.00028 0.00000 -0.00028 2.06625 R12 2.06383 0.00019 -0.00008 0.00000 -0.00008 2.06375 R13 2.87092 -0.00004 -0.00008 0.00000 -0.00008 2.87084 R14 2.06830 -0.00005 -0.00001 0.00000 -0.00001 2.06829 R15 2.06886 -0.00009 -0.00009 0.00000 -0.00009 2.06877 R16 2.06745 0.00004 0.00018 0.00000 0.00018 2.06763 R17 2.06921 -0.00012 -0.00003 0.00000 -0.00003 2.06918 R18 2.06776 -0.00011 -0.00027 0.00000 -0.00027 2.06750 R19 2.87293 -0.00001 -0.00046 0.00000 -0.00046 2.87247 R20 2.06711 -0.00006 -0.00018 0.00000 -0.00018 2.06693 R21 2.06930 -0.00002 0.00004 0.00000 0.00004 2.06935 R22 2.06611 -0.00005 -0.00009 0.00000 -0.00009 2.06602 R23 2.74409 0.00029 0.00138 0.00000 0.00138 2.74548 R24 2.77837 -0.00020 -0.00021 0.00000 -0.00021 2.77816 R25 2.06828 0.00003 -0.00001 0.00000 -0.00001 2.06827 R26 2.06930 -0.00001 -0.00026 0.00000 -0.00026 2.06904 R27 2.87546 -0.00020 -0.00018 0.00000 -0.00018 2.87528 R28 2.06269 -0.00297 -0.00011 0.00000 -0.00011 2.06258 R29 2.06581 -0.00024 0.00008 0.00000 0.00008 2.06590 R30 2.86784 0.00014 -0.00022 0.00000 -0.00022 2.86762 R31 2.06875 -0.00003 0.00001 0.00000 0.00001 2.06877 R32 2.06642 0.00002 -0.00017 0.00000 -0.00017 2.06625 R33 2.06924 0.00015 -0.00017 0.00000 -0.00017 2.06907 R34 2.06977 -0.00006 -0.00013 0.00000 -0.00013 2.06964 R35 2.06644 0.00013 0.00024 0.00000 0.00024 2.06668 R36 2.06652 -0.00010 0.00000 0.00000 0.00000 2.06652 R37 2.07908 0.00085 0.00273 0.00000 0.00273 2.08181 R38 2.07608 0.00205 0.00221 0.00000 0.00221 2.07830 R39 2.07260 -0.00091 0.00144 0.00000 0.00144 2.07404 R40 2.07759 0.00119 0.00248 0.00000 0.00248 2.08007 R41 2.07853 0.00101 0.00248 0.00000 0.00248 2.08101 R42 2.06628 0.00300 0.00284 0.00000 0.00284 2.06913 A1 1.83349 -0.00225 -0.00455 0.00000 -0.00349 1.83000 A2 2.01123 0.00294 -0.01001 0.00000 -0.01024 2.00099 A3 1.88698 0.00086 -0.01068 0.00000 -0.01123 1.87575 A4 1.88896 -0.00207 0.00421 0.00000 0.00407 1.89303 A5 1.99604 0.00832 0.00946 0.00000 0.00908 2.00512 A6 1.85198 -0.00707 0.01102 0.00000 0.01143 1.86340 A7 1.36229 -0.00156 0.01676 0.00000 0.01729 1.37958 A8 1.71059 0.00776 0.02984 0.00000 0.03036 1.74094 A9 1.85545 -0.00252 0.00168 0.00000 0.00122 1.85667 A10 1.74537 0.00211 0.02591 0.00000 0.02654 1.77191 A11 1.83650 0.00288 0.00383 0.00000 0.00346 1.83997 A12 2.58130 -0.00629 -0.04450 0.00000 -0.04447 2.53683 A13 1.47031 0.00229 0.01839 0.00000 0.02057 1.49088 A14 1.45969 0.00293 0.02082 0.00000 0.02293 1.48263 A15 2.12486 -0.00075 -0.00195 0.00000 -0.00195 2.12292 A16 2.10111 0.00064 0.00453 0.00000 0.00453 2.10564 A17 2.01235 0.00010 -0.00076 0.00000 -0.00075 2.01160 A18 1.88554 -0.00012 0.00002 0.00000 0.00002 1.88556 A19 1.83999 -0.00018 -0.00074 0.00000 -0.00074 1.83925 A20 1.94296 0.00019 -0.00057 0.00000 -0.00057 1.94239 A21 1.89249 -0.00007 -0.00080 0.00000 -0.00080 1.89169 A22 1.95336 0.00006 0.00085 0.00000 0.00085 1.95421 A23 1.94478 0.00009 0.00110 0.00000 0.00110 1.94588 A24 1.95734 0.00005 -0.00017 0.00000 -0.00017 1.95717 A25 1.90929 -0.00029 -0.00030 0.00000 -0.00030 1.90899 A26 1.93431 0.00028 0.00124 0.00000 0.00124 1.93556 A27 1.88141 0.00007 -0.00020 0.00000 -0.00020 1.88121 A28 1.89769 -0.00010 -0.00034 0.00000 -0.00034 1.89735 A29 1.88154 -0.00001 -0.00027 0.00000 -0.00027 1.88126 A30 1.88115 -0.00003 -0.00018 0.00000 -0.00018 1.88097 A31 1.83798 -0.00019 -0.00148 0.00000 -0.00148 1.83650 A32 1.96408 -0.00005 -0.00011 0.00000 -0.00011 1.96397 A33 1.87826 0.00001 0.00077 0.00000 0.00077 1.87902 A34 1.95954 0.00003 0.00154 0.00000 0.00154 1.96108 A35 1.93659 0.00021 -0.00068 0.00000 -0.00068 1.93591 A36 1.95395 -0.00007 0.00068 0.00000 0.00068 1.95463 A37 1.90237 0.00000 -0.00040 0.00000 -0.00040 1.90197 A38 1.93331 0.00019 -0.00006 0.00000 -0.00006 1.93326 A39 1.87902 0.00001 -0.00038 0.00000 -0.00038 1.87865 A40 1.89993 -0.00004 -0.00017 0.00000 -0.00017 1.89976 A41 1.89357 -0.00010 0.00031 0.00000 0.00031 1.89387 A42 2.16342 -0.00401 -0.00400 0.00000 -0.00399 2.15943 A43 2.06982 0.00586 0.00534 0.00000 0.00534 2.07516 A44 2.00960 -0.00141 -0.00064 0.00000 -0.00064 2.00896 A45 1.83858 0.00015 0.00033 0.00000 0.00033 1.83891 A46 1.88247 0.00022 0.00041 0.00000 0.00041 1.88288 A47 1.96108 -0.00052 -0.00062 0.00000 -0.00062 1.96047 A48 1.87777 -0.00007 -0.00021 0.00000 -0.00021 1.87756 A49 1.94167 0.00015 -0.00017 0.00000 -0.00017 1.94150 A50 1.95626 0.00010 0.00028 0.00000 0.00028 1.95655 A51 1.85303 0.00024 -0.00296 0.00000 -0.00296 1.85008 A52 1.87734 0.00062 0.00064 0.00000 0.00064 1.87798 A53 1.93514 -0.00120 0.00056 0.00000 0.00057 1.93571 A54 1.88406 0.00005 0.00352 0.00000 0.00352 1.88758 A55 1.94702 0.00025 -0.00263 0.00000 -0.00263 1.94439 A56 1.96234 0.00009 0.00082 0.00000 0.00082 1.96315 A57 1.90506 -0.00016 0.00034 0.00000 0.00034 1.90540 A58 1.92920 0.00001 -0.00066 0.00000 -0.00066 1.92855 A59 1.95652 0.00033 -0.00001 0.00000 -0.00001 1.95651 A60 1.88277 0.00000 0.00032 0.00000 0.00032 1.88308 A61 1.88370 -0.00008 -0.00029 0.00000 -0.00029 1.88340 A62 1.90461 -0.00012 0.00033 0.00000 0.00033 1.90493 A63 1.90896 0.00005 0.00004 0.00000 0.00004 1.90900 A64 1.93826 0.00002 0.00086 0.00000 0.00086 1.93913 A65 1.94925 -0.00001 0.00030 0.00000 0.00030 1.94955 A66 1.89849 -0.00001 -0.00121 0.00000 -0.00121 1.89728 A67 1.88245 0.00004 -0.00037 0.00000 -0.00037 1.88207 A68 1.88490 -0.00008 0.00029 0.00000 0.00029 1.88520 A69 1.91487 -0.00160 -0.00789 0.00000 -0.00789 1.90698 A70 1.95810 0.00090 -0.00054 0.00000 -0.00051 1.95759 A71 2.05893 0.00064 0.01500 0.00000 0.01500 2.07393 A72 1.83074 0.00052 -0.00354 0.00000 -0.00351 1.82722 A73 1.82860 -0.00053 -0.00069 0.00000 -0.00071 1.82789 A74 1.85521 0.00001 -0.00437 0.00000 -0.00434 1.85086 A75 1.94843 0.00061 -0.00590 0.00000 -0.00584 1.94258 A76 1.94588 0.00068 -0.00900 0.00000 -0.00897 1.93691 A77 2.02401 -0.00261 0.02593 0.00000 0.02594 2.04995 A78 1.83162 0.00029 -0.00412 0.00000 -0.00405 1.82757 A79 1.85139 0.00062 -0.00487 0.00000 -0.00485 1.84654 A80 1.84905 0.00067 -0.00485 0.00000 -0.00487 1.84418 D1 -0.44711 0.00233 0.09129 0.00000 0.09170 -0.35542 D2 -2.52410 0.00479 0.09471 0.00000 0.09478 -2.42932 D3 1.69110 0.01131 0.09436 0.00000 0.09456 1.78566 D4 0.44447 -0.00205 -0.09047 0.00000 -0.09080 0.35366 D5 2.60167 -0.00099 -0.10264 0.00000 -0.10272 2.49895 D6 -1.62158 -0.00619 -0.07947 0.00000 -0.07966 -1.70124 D7 2.12080 -0.00012 0.00668 0.00000 0.00721 2.12801 D8 -0.68855 -0.00010 0.00014 0.00000 0.00068 -0.68787 D9 0.07486 0.00237 0.01558 0.00000 0.01502 0.08988 D10 -2.73450 0.00240 0.00904 0.00000 0.00849 -2.72600 D11 -2.07498 -0.00227 -0.00506 0.00000 -0.00504 -2.08003 D12 1.39885 -0.00225 -0.01159 0.00000 -0.01157 1.38728 D13 3.04947 0.00113 -0.00225 0.00000 -0.00262 3.04684 D14 -0.40860 0.00265 0.00044 0.00000 0.00007 -0.40853 D15 -1.19828 0.00382 -0.00961 0.00000 -0.00919 -1.20746 D16 1.62684 0.00534 -0.00692 0.00000 -0.00649 1.62035 D17 0.88260 0.00130 0.00940 0.00000 0.00934 0.89194 D18 -2.57547 0.00282 0.01210 0.00000 0.01204 -2.56343 D19 0.34500 -0.00131 -0.06734 0.00000 -0.06671 0.27829 D20 -1.37587 -0.00181 -0.09129 0.00000 -0.09071 -1.46657 D21 2.13531 0.00171 -0.05923 0.00000 -0.05884 2.07647 D22 -0.34391 0.00139 0.06687 0.00000 0.06619 -0.27772 D23 1.33440 0.00876 0.09632 0.00000 0.09566 1.43006 D24 -2.15697 0.00482 0.06167 0.00000 0.06139 -2.09558 D25 -3.13732 0.00007 0.02455 0.00000 0.02452 -3.11280 D26 -1.10978 0.00025 0.01500 0.00000 0.01496 -1.09482 D27 1.05504 0.00164 0.02126 0.00000 0.02121 1.07625 D28 1.76363 0.00025 -0.00158 0.00000 -0.00155 1.76208 D29 -2.49202 0.00042 -0.01112 0.00000 -0.01111 -2.50312 D30 -0.32720 0.00181 -0.00486 0.00000 -0.00486 -0.33206 D31 -0.70642 0.00024 0.01520 0.00000 0.01524 -0.69119 D32 1.32112 0.00041 0.00566 0.00000 0.00568 1.32680 D33 -2.79725 0.00180 0.01192 0.00000 0.01193 -2.78532 D34 1.32292 0.00051 -0.00334 0.00000 -0.00348 1.31944 D35 -2.91785 0.00170 -0.01772 0.00000 -0.01791 -2.93576 D36 -0.80007 0.00117 -0.01197 0.00000 -0.01212 -0.81219 D37 2.74933 -0.00101 0.01600 0.00000 0.01618 2.76550 D38 -1.49144 0.00019 0.00161 0.00000 0.00175 -1.48969 D39 0.62633 -0.00034 0.00736 0.00000 0.00754 0.63387 D40 -1.08030 -0.00134 0.00227 0.00000 0.00228 -1.07802 D41 0.96211 -0.00014 -0.01212 0.00000 -0.01215 0.94997 D42 3.07989 -0.00067 -0.00636 0.00000 -0.00636 3.07353 D43 -2.21133 0.00013 -0.01272 0.00000 -0.01273 -2.22406 D44 -0.19078 -0.00010 -0.01400 0.00000 -0.01400 -0.20478 D45 1.92046 0.00001 -0.01344 0.00000 -0.01344 1.90702 D46 0.61379 0.00021 -0.00557 0.00000 -0.00557 0.60823 D47 2.63435 -0.00002 -0.00684 0.00000 -0.00684 2.62751 D48 -1.53760 0.00009 -0.00628 0.00000 -0.00628 -1.54388 D49 -2.70459 -0.00008 0.01021 0.00000 0.01021 -2.69438 D50 -0.70331 -0.00017 0.01030 0.00000 0.01029 -0.69302 D51 1.40857 -0.00007 0.00845 0.00000 0.00844 1.41702 D52 0.74882 0.00011 0.00437 0.00000 0.00437 0.75319 D53 2.75010 0.00002 0.00446 0.00000 0.00446 2.75456 D54 -1.42120 0.00012 0.00261 0.00000 0.00261 -1.41859 D55 1.06140 0.00005 -0.00181 0.00000 -0.00181 1.05960 D56 -3.13530 -0.00002 -0.00237 0.00000 -0.00237 -3.13767 D57 -1.06300 -0.00004 -0.00214 0.00000 -0.00214 -1.06514 D58 -1.05074 0.00003 -0.00203 0.00000 -0.00203 -1.05277 D59 1.03574 -0.00005 -0.00259 0.00000 -0.00259 1.03314 D60 3.10804 -0.00007 -0.00236 0.00000 -0.00236 3.10568 D61 3.11007 0.00001 -0.00239 0.00000 -0.00239 3.10768 D62 -1.08664 -0.00006 -0.00295 0.00000 -0.00295 -1.08959 D63 0.98566 -0.00008 -0.00272 0.00000 -0.00272 0.98295 D64 1.09071 0.00005 0.00198 0.00000 0.00198 1.09269 D65 -3.11566 0.00002 0.00167 0.00000 0.00167 -3.11399 D66 -1.03351 0.00002 0.00176 0.00000 0.00176 -1.03174 D67 -1.03543 0.00010 0.00115 0.00000 0.00115 -1.03428 D68 1.04139 0.00007 0.00084 0.00000 0.00084 1.04222 D69 3.12354 0.00007 0.00093 0.00000 0.00093 3.12448 D70 -3.13803 -0.00008 -0.00042 0.00000 -0.00042 -3.13845 D71 -1.06122 -0.00011 -0.00073 0.00000 -0.00073 -1.06195 D72 1.02094 -0.00011 -0.00063 0.00000 -0.00063 1.02030 D73 -0.73017 0.00140 -0.00181 0.00000 -0.00181 -0.73198 D74 -2.73177 0.00131 -0.00192 0.00000 -0.00192 -2.73368 D75 1.38662 0.00138 -0.00216 0.00000 -0.00216 1.38446 D76 2.71807 -0.00129 -0.00543 0.00000 -0.00543 2.71265 D77 0.71647 -0.00138 -0.00553 0.00000 -0.00553 0.71094 D78 -1.44833 -0.00131 -0.00577 0.00000 -0.00577 -1.45410 D79 -0.28984 0.00045 0.01012 0.00000 0.01013 -0.27971 D80 -2.30329 -0.00001 0.00722 0.00000 0.00723 -2.29606 D81 1.82781 0.00022 0.00542 0.00000 0.00543 1.83324 D82 2.56257 0.00123 0.01188 0.00000 0.01188 2.57445 D83 0.54912 0.00076 0.00898 0.00000 0.00898 0.55810 D84 -1.60296 0.00099 0.00718 0.00000 0.00718 -1.59578 D85 -3.10196 0.00004 -0.00123 0.00000 -0.00123 -3.10319 D86 -1.00644 0.00007 -0.00216 0.00000 -0.00216 -1.00861 D87 1.09877 -0.00003 -0.00099 0.00000 -0.00099 1.09779 D88 -1.04531 -0.00001 -0.00134 0.00000 -0.00134 -1.04664 D89 1.05021 0.00002 -0.00226 0.00000 -0.00226 1.04794 D90 -3.12776 -0.00008 -0.00109 0.00000 -0.00109 -3.12885 D91 1.05798 0.00006 -0.00152 0.00000 -0.00152 1.05646 D92 -3.12969 0.00009 -0.00245 0.00000 -0.00245 -3.13214 D93 -1.02447 -0.00001 -0.00127 0.00000 -0.00128 -1.02575 D94 3.11990 0.00015 0.00291 0.00000 0.00291 3.12281 D95 -1.09519 0.00006 0.00312 0.00000 0.00312 -1.09207 D96 1.03389 0.00014 0.00306 0.00000 0.00306 1.03695 D97 -1.10191 -0.00018 -0.00210 0.00000 -0.00210 -1.10401 D98 0.96619 -0.00027 -0.00190 0.00000 -0.00190 0.96429 D99 3.09527 -0.00018 -0.00196 0.00000 -0.00196 3.09331 D100 1.01757 0.00013 0.00113 0.00000 0.00113 1.01870 D101 3.08567 0.00004 0.00134 0.00000 0.00134 3.08701 D102 -1.06844 0.00013 0.00128 0.00000 0.00128 -1.06716 Item Value Threshold Converged? Maximum Force 0.011315 0.000450 NO RMS Force 0.001920 0.000300 NO Maximum Displacement 0.631306 0.001800 NO RMS Displacement 0.128823 0.001200 NO Predicted change in Energy=-1.711981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.771833 -0.241480 -0.091295 2 12 0 2.692041 -1.054485 0.243649 3 17 0 0.667320 -0.848849 -1.822984 4 17 0 0.258990 -1.036219 1.851306 5 8 0 -2.628458 -1.051063 -0.210749 6 6 0 -3.174320 -1.880231 0.863307 7 1 0 -3.518004 -2.820530 0.423690 8 1 0 -2.329346 -2.095878 1.520707 9 6 0 -4.286999 -1.159598 1.605297 10 1 0 -5.125312 -0.907921 0.948178 11 1 0 -4.669214 -1.805036 2.402658 12 1 0 -3.915785 -0.240406 2.068365 13 6 0 -3.304401 -1.175673 -1.498615 14 1 0 -4.383055 -1.183868 -1.310516 15 1 0 -3.068432 -0.253147 -2.037371 16 6 0 -2.844716 -2.394458 -2.282061 17 1 0 -3.075091 -3.327669 -1.760154 18 1 0 -3.365264 -2.415721 -3.245240 19 1 0 -1.768567 -2.351244 -2.469989 20 8 0 -1.004477 1.765544 -0.170965 21 6 0 -1.921504 2.505660 0.678767 22 1 0 -2.836076 1.905285 0.710436 23 1 0 -2.161475 3.447348 0.174368 24 6 0 0.035729 2.576081 -0.820815 25 1 0 0.912957 1.931623 -0.901126 26 1 0 0.280264 3.401780 -0.147342 27 6 0 -0.425197 3.056567 -2.184419 28 1 0 0.361247 3.671524 -2.633639 29 1 0 -0.607676 2.207040 -2.848163 30 1 0 -1.333518 3.664691 -2.121517 31 6 0 -1.361339 2.730867 2.075391 32 1 0 -2.104440 3.256377 2.684585 33 1 0 -1.118632 1.781070 2.560193 34 1 0 -0.454069 3.340996 2.053636 35 6 0 3.291106 0.970571 0.360873 36 1 0 4.100598 1.067787 1.101748 37 1 0 3.731026 1.328281 -0.581489 38 1 0 2.550772 1.725233 0.655789 39 6 0 3.344400 -3.055497 0.238382 40 1 0 4.007523 -3.257645 -0.616603 41 1 0 3.958819 -3.272178 1.126208 42 1 0 2.577382 -3.836435 0.211923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.573736 0.000000 3 Cl 2.332124 2.900475 0.000000 4 Cl 2.338356 2.916269 3.701654 0.000000 5 O 2.028977 5.339869 3.674553 3.548190 0.000000 6 C 3.060835 5.956510 4.799802 3.670983 1.462560 7 H 3.802389 6.458791 5.143151 4.414470 2.079620 8 H 2.909156 5.284856 4.659974 2.816320 2.044272 9 C 4.009708 7.111408 6.032822 4.554313 2.461820 10 H 4.525199 7.850404 6.421636 5.461027 2.756426 11 H 4.884065 7.707965 6.873787 5.018194 3.400450 12 H 3.814258 6.903309 6.042983 4.255489 2.740207 13 C 3.044202 6.245597 3.998324 4.892768 1.459803 14 H 3.926260 7.244940 5.087351 5.618497 2.075026 15 H 3.010268 6.247259 3.789019 5.177523 2.041273 16 C 3.705619 6.231406 3.864461 5.344393 2.478268 17 H 4.196981 6.514783 4.489336 5.423051 2.789815 18 H 4.626076 7.121534 4.554079 6.404141 3.407831 19 H 3.332082 5.379817 2.934170 4.951149 2.744822 20 O 2.022032 4.667838 3.515554 3.679103 3.251487 21 C 3.075958 5.843694 4.920721 4.321378 3.733805 22 H 3.084229 6.287941 5.126133 4.419668 3.103495 23 H 3.950839 6.620266 5.518043 5.364060 4.538952 24 C 3.020431 4.622779 3.624002 4.498753 4.541613 25 H 2.866482 3.659576 2.939589 4.100200 4.681310 26 H 3.792544 5.082110 4.585350 4.867328 5.319069 27 C 3.921535 5.702056 4.071425 5.788444 5.061853 28 H 4.801976 6.003878 4.602674 6.502924 6.091926 29 H 3.690869 5.575391 3.466275 5.775365 4.653466 30 H 4.437956 6.638505 4.946161 6.357511 5.250356 31 C 3.725170 5.840724 5.668081 4.106899 4.597284 32 H 4.660081 6.895500 6.697291 4.970567 5.216473 33 H 3.352814 5.284693 5.414640 3.215195 4.240126 34 H 4.187581 5.700378 5.817258 4.439527 5.398665 35 C 4.263918 2.115059 3.868303 3.929672 6.281321 36 H 5.184412 2.687826 4.900505 4.443718 7.175819 37 H 4.793765 2.727255 3.958219 4.854316 6.800129 38 H 3.932658 2.813654 4.039505 3.782478 5.939961 39 C 4.997075 2.104673 4.035503 4.024769 6.316210 40 H 5.675866 2.706371 4.291225 5.007675 7.004996 41 H 5.748610 2.702184 5.040260 4.383379 7.079056 42 H 4.922691 2.784492 4.088381 3.987948 5.919267 6 7 8 9 10 6 C 0.000000 7 H 1.093410 0.000000 8 H 1.092089 1.772420 0.000000 9 C 1.519182 2.178588 2.171676 0.000000 10 H 2.181505 2.552764 3.091352 1.094493 0.000000 11 H 2.147083 2.504562 2.517421 1.094744 1.768715 12 H 2.165863 3.085486 2.501898 1.094142 1.778580 13 C 2.468197 2.538984 3.303606 3.255767 3.061732 14 H 2.582919 2.536622 3.614596 2.917496 2.393490 15 H 3.327544 3.584744 4.074533 3.946592 3.684154 16 C 3.204124 2.820628 3.849130 4.326269 4.224377 17 H 2.997911 2.285287 3.582945 4.182763 4.170570 18 H 4.147695 3.694354 4.887707 5.094620 4.791241 19 H 3.648131 3.413816 4.037988 4.936646 5.003478 20 O 4.366876 5.263412 4.419005 4.741994 5.037973 21 C 4.565046 5.566164 4.695674 4.459612 4.689296 22 H 3.803671 4.783365 4.113711 3.507059 3.634728 23 H 5.466589 6.417837 5.706852 5.271562 5.324611 24 C 5.744510 6.580366 5.736158 6.207036 6.473326 25 H 5.860827 6.631102 5.709516 6.548080 6.924134 26 H 6.391808 7.312323 6.310048 6.688633 6.999567 27 C 6.420147 7.134981 6.625815 6.859410 6.900826 28 H 7.453244 8.157366 7.600053 7.931867 7.993939 29 H 6.088387 6.667195 6.369166 6.686178 6.672647 30 H 6.560784 7.301243 6.887787 6.773917 6.686517 31 C 5.100811 6.180399 4.954007 4.890419 5.355266 32 H 5.553957 6.636159 5.481954 5.042744 5.429747 33 H 4.528841 5.612161 4.192503 4.426952 5.087509 34 H 6.006484 7.071692 5.775835 5.928550 6.410603 35 C 7.083872 7.793611 6.506751 7.969560 8.643480 36 H 7.853158 8.580319 7.178335 8.692905 9.436335 37 H 7.750212 8.412577 7.271327 8.675269 9.261490 38 H 6.768981 7.586032 6.258157 7.481907 8.120422 39 C 6.653232 6.868926 5.895475 7.981300 8.766523 40 H 7.460983 7.609654 6.787762 8.839555 9.559206 41 H 7.272435 7.523324 6.409395 8.525611 9.388442 42 H 6.110082 6.183093 5.368281 7.498445 8.273437 11 12 13 14 15 11 H 0.000000 12 H 1.768467 0.000000 13 C 4.180759 3.737894 0.000000 14 H 3.775633 3.539110 1.094962 0.000000 15 H 4.968372 4.192283 1.094072 1.767142 0.000000 16 C 5.061897 4.971251 1.520045 2.185386 2.166826 17 H 4.710482 4.989540 2.179925 2.551240 3.087001 18 H 5.828549 5.767969 2.142925 2.509287 2.494751 19 H 5.696911 5.446360 2.164330 3.089125 2.505757 20 O 5.727380 4.184991 3.962708 4.627352 3.437804 21 C 5.394795 3.667290 4.495065 4.860977 4.037805 22 H 4.471073 2.759299 3.819886 4.002531 3.501894 23 H 6.232301 4.501595 5.047521 5.346817 4.405454 24 C 7.191763 5.647515 5.068682 5.822600 4.372683 25 H 7.485870 6.070613 5.272418 6.158054 4.681425 26 H 7.623042 5.981781 5.968990 6.642867 5.305136 27 C 7.917584 6.414078 5.164494 5.865972 4.238222 28 H 8.981233 7.463581 6.182279 6.916204 5.246073 29 H 7.756544 6.411382 4.531705 5.302461 3.572846 30 H 7.843019 6.282753 5.263222 5.784973 4.285611 31 C 5.623483 3.918381 5.640041 5.993354 5.360347 32 H 5.681149 3.985999 6.211452 6.392863 5.961788 33 H 5.048922 3.486019 5.476662 5.867683 5.392342 34 H 6.661149 4.980977 6.414294 6.872324 6.040621 35 C 8.674076 7.504750 7.180862 8.144194 6.905996 36 H 9.319608 8.179738 8.162660 9.102820 7.936872 37 H 9.449172 8.243556 7.523838 8.525296 7.131138 38 H 8.224510 6.904742 6.880390 7.772206 6.537779 39 C 8.394389 7.998992 7.124427 8.100349 7.359119 40 H 9.301172 8.893346 7.653548 8.670863 7.817591 41 H 8.844478 8.490506 8.002462 8.937871 8.276777 42 H 7.838307 7.651080 6.678396 7.602738 7.055104 16 17 18 19 20 16 C 0.000000 17 H 1.093774 0.000000 18 H 1.095051 1.766728 0.000000 19 H 1.093290 1.778842 1.776123 0.000000 20 O 5.014860 5.723091 5.701531 4.776744 0.000000 21 C 5.799137 6.427039 6.457730 5.790300 1.452844 22 H 5.238597 5.791782 5.882050 5.419660 2.037437 23 H 6.373975 7.104782 6.893360 6.385191 2.070354 24 C 5.927771 6.738978 6.508662 5.500345 1.470137 25 H 5.894241 6.656021 6.534329 5.291016 2.058464 26 H 6.922348 7.690582 7.531943 6.533734 2.080478 27 C 5.964669 6.925345 6.302005 5.579481 2.460956 28 H 6.870076 7.846024 7.163483 6.390354 3.400401 29 H 5.147680 6.156696 5.397396 4.718965 2.742218 30 H 6.246822 7.215036 6.508622 6.041702 2.742203 31 C 6.888887 7.372531 7.668912 6.830386 2.470894 32 H 7.559598 8.002970 8.302121 7.624163 3.403920 33 H 6.622826 6.970820 7.507560 6.542260 2.733586 34 H 7.576866 8.117009 8.348229 7.388686 2.780980 35 C 7.480430 7.968820 8.293267 6.681955 4.400781 36 H 8.466091 8.888253 9.315054 7.674254 5.307397 37 H 7.745393 8.330087 8.454020 6.881196 4.773334 38 H 7.396899 7.938447 8.207619 6.711546 3.650335 39 C 6.715264 6.728900 7.587129 5.828695 6.505592 40 H 7.104367 7.174681 7.872519 6.133500 7.109934 41 H 7.659947 7.603293 8.572355 6.825226 7.189966 42 H 6.139903 6.008193 7.020359 5.318432 6.660216 21 22 23 24 25 21 C 0.000000 22 H 1.094484 0.000000 23 H 1.094888 1.766470 0.000000 24 C 2.466671 3.322944 2.564605 0.000000 25 H 3.295414 4.080818 3.592526 1.091469 0.000000 26 H 2.516599 3.561861 2.463262 1.093225 1.769139 27 C 3.277235 3.939285 2.954868 1.517477 2.168639 28 H 4.188344 4.952303 3.781439 2.142962 2.516592 29 H 3.775521 4.209566 3.617782 2.158774 2.485786 30 H 3.087178 3.656931 2.450273 2.179847 3.088612 31 C 1.521533 2.172450 2.183450 3.219280 3.830257 32 H 2.149499 2.501601 2.518118 4.163046 4.870008 33 H 2.170114 2.527181 3.091305 3.660028 4.016310 34 H 2.177479 3.088593 2.541298 3.014542 3.547635 35 C 5.443240 6.207918 5.991648 3.817267 2.858646 36 H 6.205813 6.997998 6.762833 4.742822 3.862483 37 H 5.909785 6.717799 6.307402 3.907621 2.899603 38 H 4.539917 5.390133 5.040111 3.038049 2.269145 39 C 7.671386 7.939173 8.520901 6.616939 5.664077 40 H 8.369411 8.674775 9.145442 7.060398 6.048620 41 H 8.256017 8.552753 9.138710 7.306413 6.361361 42 H 7.789743 7.907047 8.689745 6.974734 6.105709 26 27 28 29 30 26 H 0.000000 27 C 2.183238 0.000000 28 H 2.502197 1.094744 0.000000 29 H 3.083873 1.093412 1.769052 0.000000 30 H 2.563352 1.094905 1.770464 1.783145 0.000000 31 C 2.843506 4.373605 5.101676 5.008372 4.299632 32 H 3.705100 5.154317 5.876688 5.826896 4.884635 33 H 3.451718 4.961762 5.721865 5.449114 5.051000 34 H 2.321044 4.247687 4.769123 5.033596 4.279031 35 C 3.903106 4.963950 4.984608 5.198776 5.899804 36 H 4.647872 5.936074 5.891970 6.250404 6.831030 37 H 4.049153 4.778132 4.588846 4.973365 5.786198 38 H 2.934457 4.323844 4.404816 4.741900 5.153895 39 C 7.157803 7.578730 7.899400 7.269110 8.521324 40 H 7.645954 7.872505 8.085614 7.492844 8.871878 41 H 7.726281 8.380505 8.677210 8.165190 9.310032 42 H 7.602472 7.891224 8.329341 7.485474 8.775361 31 32 33 34 35 31 C 0.000000 32 H 1.095206 0.000000 33 H 1.093642 1.778713 0.000000 34 H 1.093557 1.768892 1.769636 0.000000 35 C 5.261507 6.303687 4.993967 4.744544 0.000000 36 H 5.791940 6.767407 5.465912 5.178664 1.101647 37 H 5.912566 6.959702 5.796064 5.339468 1.099787 38 H 4.281493 5.303905 4.134537 3.686968 1.097536 39 C 7.681184 8.689851 6.978671 7.657587 4.028283 40 H 8.481379 9.522942 7.858636 8.401074 4.398468 41 H 8.077226 9.045091 7.305624 8.004235 4.362625 42 H 7.881338 8.851073 7.122587 8.006067 4.861984 36 37 38 39 40 36 H 0.000000 37 H 1.742909 0.000000 38 H 1.741573 1.755399 0.000000 39 C 4.280036 4.476514 4.864099 0.000000 40 H 4.655186 4.594389 5.345108 1.100725 0.000000 41 H 4.342349 4.912468 5.213253 1.101225 1.743552 42 H 5.211849 5.351139 5.579415 1.094934 1.751216 41 42 41 H 0.000000 42 H 1.750049 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3334721 0.2543653 0.2147114 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 970.1798099757 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8678 LenP2D= 23402. 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= -0.007224 -0.054480 -0.008103 Rot= 0.999999 -0.000282 -0.000030 0.001580 Ang= -0.18 deg. B after Tr= 0.006587 0.059458 0.008683 Rot= 0.999999 0.000277 0.000015 -0.001607 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.971214630 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8678 LenP2D= 23402. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.002034392 -0.000773648 0.001195301 2 12 -0.003017225 -0.003090243 -0.000149420 3 17 -0.000617827 0.000901477 -0.002487656 4 17 -0.001552298 0.001082097 0.001691212 5 8 0.000911657 0.001144260 -0.000412767 6 6 -0.000407853 -0.000112196 0.000634187 7 1 0.000178315 -0.000012547 0.000025857 8 1 0.000200568 -0.000038516 0.000112427 9 6 -0.000026766 0.000073681 -0.000088980 10 1 0.000051630 0.000000402 0.000012180 11 1 0.000084625 -0.000057167 -0.000066654 12 1 -0.000056138 -0.000018692 0.000079325 13 6 -0.000345235 -0.000006391 -0.000725848 14 1 0.000145887 -0.000074786 0.000125010 15 1 -0.000039918 0.000065578 0.000153459 16 6 0.000064569 -0.000073542 0.000153020 17 1 -0.000044212 0.000032719 0.000037593 18 1 0.000059603 0.000008100 -0.000007525 19 1 -0.000078753 -0.000005034 -0.000064266 20 8 -0.000112572 -0.001222959 -0.000313091 21 6 -0.000380611 -0.000042347 0.000515929 22 1 -0.000019614 -0.000040358 -0.000083891 23 1 0.000015402 -0.000003086 -0.000010636 24 6 0.000277539 0.000434481 -0.001150042 25 1 -0.000299404 0.000411999 0.000325937 26 1 0.000139261 -0.000192690 -0.000015251 27 6 -0.000330339 -0.000104915 0.000157897 28 1 0.000008075 -0.000048784 0.000039693 29 1 0.000048688 0.000017298 -0.000039515 30 1 -0.000052951 0.000051507 -0.000007588 31 6 -0.000040809 0.000202335 -0.000193088 32 1 0.000010240 -0.000048568 -0.000016574 33 1 0.000076634 0.000002011 0.000080458 34 1 -0.000019942 -0.000114556 0.000009775 35 6 0.002901853 0.001755033 0.000172134 36 1 -0.000264612 -0.000103002 0.000650641 37 1 -0.000247147 0.000515807 -0.001381196 38 1 -0.001587802 0.000873204 0.000962151 39 6 0.005851309 -0.000599247 0.000438370 40 1 -0.000208838 -0.000277285 -0.000995468 41 1 -0.000301337 -0.000304137 0.000816748 42 1 -0.003008040 -0.000207295 -0.000179846 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851309 RMS 0.000939077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003154009 RMS 0.000590441 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 Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00495 0.00517 0.00548 0.00697 Eigenvalues --- 0.00767 0.00780 0.00812 0.00861 0.00885 Eigenvalues --- 0.00949 0.01493 0.01572 0.01615 0.01742 Eigenvalues --- 0.02485 0.02604 0.04233 0.04279 0.04399 Eigenvalues --- 0.04416 0.04843 0.04989 0.05171 0.05313 Eigenvalues --- 0.05318 0.05344 0.05389 0.05502 0.05522 Eigenvalues --- 0.05545 0.05549 0.05764 0.05812 0.05821 Eigenvalues --- 0.05843 0.05884 0.06650 0.07457 0.08466 Eigenvalues --- 0.08857 0.09404 0.09463 0.09638 0.09652 Eigenvalues --- 0.09664 0.09882 0.10870 0.11060 0.11718 Eigenvalues --- 0.12675 0.12717 0.12855 0.12875 0.14509 Eigenvalues --- 0.14894 0.15403 0.15997 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 0.16018 0.16062 0.16111 0.16209 Eigenvalues --- 0.16235 0.16666 0.19743 0.21949 0.21958 Eigenvalues --- 0.21983 0.21997 0.23686 0.23833 0.24096 Eigenvalues --- 0.24286 0.30301 0.30323 0.30482 0.30714 Eigenvalues --- 0.34186 0.34193 0.34198 0.34232 0.34254 Eigenvalues --- 0.34262 0.34268 0.34279 0.34317 0.34338 Eigenvalues --- 0.34345 0.34364 0.34368 0.34378 0.34398 Eigenvalues --- 0.34407 0.34425 0.34449 0.34576 0.34701 Eigenvalues --- 0.35881 0.36510 0.36630 0.37188 0.37229 Eigenvalues --- 0.37230 0.37230 0.37270 0.37465 0.42391 RFO step: Lambda=-9.75115118D-04 EMin= 4.91777663D-03 Quartic linear search produced a step of -0.02041. Iteration 1 RMS(Cart)= 0.03746750 RMS(Int)= 0.00038588 Iteration 2 RMS(Cart)= 0.00060558 RMS(Int)= 0.00006104 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40708 0.00041 -0.00004 0.01048 0.01041 4.41749 R2 4.41885 -0.00021 -0.00017 0.01238 0.01220 4.43105 R3 3.83421 -0.00100 -0.00002 -0.00528 -0.00530 3.82891 R4 3.82109 -0.00059 0.00000 -0.00373 -0.00372 3.81736 R5 5.48110 0.00103 -0.00125 0.05709 0.05586 5.53696 R6 5.51095 0.00066 -0.00139 0.05728 0.05592 5.56687 R7 3.99688 0.00315 -0.00006 0.02712 0.02706 4.02394 R8 3.97726 0.00205 0.00006 0.01288 0.01294 3.99019 R9 2.76384 0.00059 0.00002 0.00068 0.00070 2.76454 R10 2.75863 0.00044 0.00002 0.00033 0.00035 2.75898 R11 2.06625 -0.00005 -0.00001 0.00015 0.00014 2.06639 R12 2.06375 0.00023 0.00000 0.00048 0.00048 2.06423 R13 2.87084 -0.00008 0.00000 -0.00028 -0.00028 2.87056 R14 2.06829 -0.00004 0.00000 -0.00011 -0.00011 2.06818 R15 2.06877 -0.00005 0.00000 0.00003 0.00002 2.06879 R16 2.06763 -0.00001 0.00000 -0.00021 -0.00020 2.06742 R17 2.06918 -0.00012 0.00000 -0.00025 -0.00025 2.06893 R18 2.06750 -0.00002 0.00000 0.00012 0.00011 2.06761 R19 2.87247 -0.00003 -0.00001 0.00028 0.00027 2.87274 R20 2.06693 -0.00001 0.00000 0.00013 0.00012 2.06706 R21 2.06935 -0.00002 0.00000 -0.00006 -0.00006 2.06929 R22 2.06602 -0.00006 0.00000 -0.00014 -0.00014 2.06588 R23 2.74548 0.00039 0.00003 -0.00022 -0.00019 2.74528 R24 2.77816 0.00047 0.00000 0.00136 0.00135 2.77951 R25 2.06827 0.00004 0.00000 0.00006 0.00006 2.06833 R26 2.06904 -0.00001 0.00000 0.00022 0.00021 2.06925 R27 2.87528 -0.00008 0.00000 -0.00020 -0.00021 2.87507 R28 2.06258 -0.00051 0.00000 -0.00146 -0.00146 2.06112 R29 2.06590 -0.00012 0.00000 -0.00037 -0.00037 2.06553 R30 2.86762 -0.00009 0.00000 -0.00001 -0.00001 2.86760 R31 2.06877 -0.00004 0.00000 -0.00006 -0.00006 2.06870 R32 2.06625 -0.00001 0.00000 0.00012 0.00012 2.06637 R33 2.06907 0.00007 0.00000 0.00035 0.00035 2.06942 R34 2.06964 -0.00004 0.00000 0.00007 0.00007 2.06971 R35 2.06668 0.00006 0.00000 -0.00009 -0.00008 2.06660 R36 2.06652 -0.00008 0.00000 -0.00019 -0.00019 2.06633 R37 2.08181 0.00024 0.00005 -0.00241 -0.00236 2.07945 R38 2.07830 0.00125 0.00004 0.00045 0.00049 2.07879 R39 2.07404 0.00193 0.00003 0.00253 0.00255 2.07660 R40 2.08007 0.00070 0.00005 -0.00112 -0.00108 2.07899 R41 2.08101 0.00055 0.00005 -0.00149 -0.00145 2.07957 R42 2.06913 0.00226 0.00005 0.00240 0.00245 2.07158 A1 1.83000 0.00149 -0.00010 0.02652 0.02638 1.85638 A2 2.00099 0.00000 -0.00018 0.00164 0.00158 2.00257 A3 1.87575 -0.00032 -0.00018 0.00742 0.00708 1.88283 A4 1.89303 -0.00075 0.00008 -0.01233 -0.01235 1.88067 A5 2.00512 0.00070 0.00018 -0.00022 -0.00048 2.00464 A6 1.86340 -0.00105 0.00019 -0.02197 -0.02188 1.84152 A7 1.37958 0.00073 0.00029 0.00394 0.00405 1.38364 A8 1.74094 -0.00050 0.00053 -0.02195 -0.02139 1.71956 A9 1.85667 0.00026 0.00004 0.00070 0.00072 1.85738 A10 1.77191 -0.00135 0.00046 -0.02810 -0.02760 1.74430 A11 1.83997 0.00108 0.00008 0.00563 0.00572 1.84568 A12 2.53683 0.00012 -0.00081 0.02759 0.02679 2.56362 A13 1.49088 -0.00107 0.00029 -0.00969 -0.00943 1.48146 A14 1.48263 -0.00088 0.00034 -0.00993 -0.00962 1.47301 A15 2.12292 -0.00063 -0.00004 -0.00112 -0.00116 2.12176 A16 2.10564 0.00038 0.00008 -0.00151 -0.00144 2.10420 A17 2.01160 0.00024 -0.00001 0.00091 0.00089 2.01249 A18 1.88556 -0.00013 0.00000 -0.00091 -0.00091 1.88466 A19 1.83925 -0.00007 -0.00001 0.00055 0.00054 1.83979 A20 1.94239 0.00019 -0.00001 0.00152 0.00151 1.94390 A21 1.89169 -0.00003 -0.00001 -0.00006 -0.00007 1.89162 A22 1.95421 0.00001 0.00002 -0.00066 -0.00064 1.95357 A23 1.94588 0.00002 0.00002 -0.00042 -0.00040 1.94547 A24 1.95717 -0.00001 0.00000 0.00012 0.00011 1.95728 A25 1.90899 -0.00020 -0.00001 -0.00087 -0.00088 1.90811 A26 1.93556 0.00015 0.00002 -0.00019 -0.00017 1.93539 A27 1.88121 0.00008 0.00000 0.00028 0.00028 1.88148 A28 1.89735 -0.00002 -0.00001 0.00053 0.00053 1.89788 A29 1.88126 0.00001 0.00000 0.00016 0.00015 1.88141 A30 1.88097 -0.00008 0.00000 -0.00113 -0.00113 1.87984 A31 1.83650 -0.00007 -0.00003 0.00066 0.00063 1.83713 A32 1.96397 -0.00001 0.00000 0.00011 0.00011 1.96407 A33 1.87902 0.00000 0.00001 -0.00019 -0.00018 1.87885 A34 1.96108 0.00001 0.00003 -0.00165 -0.00162 1.95946 A35 1.93591 0.00014 -0.00001 0.00225 0.00224 1.93815 A36 1.95463 -0.00009 0.00001 -0.00099 -0.00098 1.95365 A37 1.90197 0.00002 -0.00001 0.00029 0.00029 1.90226 A38 1.93326 0.00006 0.00000 0.00063 0.00063 1.93388 A39 1.87865 0.00003 -0.00001 0.00042 0.00042 1.87906 A40 1.89976 0.00004 0.00000 0.00054 0.00054 1.90030 A41 1.89387 -0.00007 0.00001 -0.00091 -0.00090 1.89297 A42 2.15943 -0.00109 -0.00007 -0.00060 -0.00070 2.15873 A43 2.07516 0.00128 0.00010 0.00306 0.00314 2.07830 A44 2.00896 -0.00013 -0.00001 0.00083 0.00080 2.00975 A45 1.83891 -0.00006 0.00001 -0.00067 -0.00066 1.83825 A46 1.88288 0.00000 0.00001 -0.00066 -0.00066 1.88222 A47 1.96047 0.00000 -0.00001 0.00051 0.00050 1.96096 A48 1.87756 -0.00001 0.00000 0.00025 0.00025 1.87781 A49 1.94150 0.00009 0.00000 0.00100 0.00099 1.94250 A50 1.95655 -0.00003 0.00001 -0.00048 -0.00047 1.95607 A51 1.85008 0.00011 -0.00005 0.00316 0.00310 1.85318 A52 1.87798 0.00013 0.00001 -0.00082 -0.00081 1.87717 A53 1.93571 -0.00049 0.00001 -0.00236 -0.00235 1.93336 A54 1.88758 -0.00024 0.00006 -0.00473 -0.00466 1.88292 A55 1.94439 0.00033 -0.00005 0.00506 0.00501 1.94940 A56 1.96315 0.00015 0.00001 -0.00034 -0.00033 1.96282 A57 1.90540 -0.00010 0.00001 -0.00099 -0.00099 1.90441 A58 1.92855 0.00005 -0.00001 0.00084 0.00083 1.92937 A59 1.95651 0.00002 0.00000 0.00037 0.00037 1.95688 A60 1.88308 -0.00001 0.00001 -0.00054 -0.00054 1.88255 A61 1.88340 0.00003 -0.00001 0.00024 0.00023 1.88364 A62 1.90493 0.00000 0.00001 0.00004 0.00004 1.90497 A63 1.90900 -0.00001 0.00000 0.00010 0.00010 1.90910 A64 1.93913 0.00011 0.00002 -0.00033 -0.00031 1.93881 A65 1.94955 0.00001 0.00001 -0.00029 -0.00029 1.94926 A66 1.89728 -0.00005 -0.00002 0.00078 0.00076 1.89804 A67 1.88207 0.00003 -0.00001 0.00071 0.00070 1.88277 A68 1.88520 -0.00009 0.00001 -0.00091 -0.00090 1.88429 A69 1.90698 -0.00010 -0.00014 0.00570 0.00551 1.91249 A70 1.95759 0.00018 -0.00001 0.00310 0.00305 1.96064 A71 2.07393 -0.00091 0.00027 -0.01932 -0.01907 2.05486 A72 1.82722 0.00056 -0.00007 0.01026 0.01014 1.83736 A73 1.82789 0.00016 -0.00001 -0.00150 -0.00154 1.82634 A74 1.85086 0.00029 -0.00008 0.00498 0.00487 1.85574 A75 1.94258 0.00061 -0.00011 0.00946 0.00915 1.95174 A76 1.93691 0.00073 -0.00016 0.01331 0.01301 1.94993 A77 2.04995 -0.00312 0.00047 -0.04232 -0.04191 2.00805 A78 1.82757 0.00034 -0.00008 0.01293 0.01261 1.84018 A79 1.84654 0.00089 -0.00009 0.00551 0.00531 1.85186 A80 1.84418 0.00091 -0.00009 0.00645 0.00637 1.85055 D1 -0.35542 0.00036 0.00166 0.01611 0.01785 -0.33757 D2 -2.42932 0.00028 0.00173 0.01263 0.01434 -2.41498 D3 1.78566 0.00182 0.00172 0.03411 0.03599 1.82165 D4 0.35366 -0.00033 -0.00164 -0.01598 -0.01770 0.33596 D5 2.49895 0.00012 -0.00187 -0.00550 -0.00746 2.49148 D6 -1.70124 -0.00131 -0.00145 -0.04257 -0.04413 -1.74537 D7 2.12801 0.00082 0.00011 0.00509 0.00522 2.13323 D8 -0.68787 0.00081 -0.00001 0.01126 0.01126 -0.67661 D9 0.08988 -0.00054 0.00030 -0.02079 -0.02041 0.06947 D10 -2.72600 -0.00055 0.00018 -0.01462 -0.01437 -2.74037 D11 -2.08003 -0.00030 -0.00009 0.00019 0.00000 -2.08002 D12 1.38728 -0.00031 -0.00021 0.00636 0.00605 1.39333 D13 3.04684 -0.00075 -0.00003 -0.00974 -0.00974 3.03710 D14 -0.40853 -0.00052 0.00002 0.00314 0.00319 -0.40534 D15 -1.20746 0.00130 -0.00018 0.02815 0.02792 -1.17955 D16 1.62035 0.00153 -0.00013 0.04103 0.04084 1.66119 D17 0.89194 0.00003 0.00017 -0.00324 -0.00305 0.88889 D18 -2.56343 0.00026 0.00022 0.00963 0.00988 -2.55355 D19 0.27829 -0.00048 -0.00124 -0.01680 -0.01791 0.26037 D20 -1.46657 0.00073 -0.00168 0.00789 0.00630 -1.46027 D21 2.07647 0.00081 -0.00109 -0.00996 -0.01096 2.06551 D22 -0.27772 0.00044 0.00123 0.01685 0.01796 -0.25977 D23 1.43006 0.00028 0.00177 -0.00045 0.00122 1.43127 D24 -2.09558 0.00013 0.00113 0.01593 0.01696 -2.07862 D25 -3.11280 -0.00005 0.00045 -0.00407 -0.00348 -3.11628 D26 -1.09482 0.00068 0.00027 0.01385 0.01429 -1.08053 D27 1.07625 0.00047 0.00039 0.00712 0.00766 1.08391 D28 1.76208 -0.00053 -0.00003 -0.00026 -0.00047 1.76161 D29 -2.50312 0.00020 -0.00020 0.01766 0.01730 -2.48582 D30 -0.33206 0.00000 -0.00009 0.01093 0.01067 -0.32139 D31 -0.69119 -0.00032 0.00028 -0.00203 -0.00175 -0.69293 D32 1.32680 0.00041 0.00010 0.01589 0.01602 1.34282 D33 -2.78532 0.00021 0.00022 0.00916 0.00939 -2.77593 D34 1.31944 -0.00116 -0.00006 -0.01521 -0.01522 1.30422 D35 -2.93576 0.00009 -0.00032 0.01496 0.01480 -2.92096 D36 -0.81219 -0.00045 -0.00022 0.00240 0.00224 -0.80995 D37 2.76550 -0.00003 0.00029 -0.00935 -0.00920 2.75630 D38 -1.48969 0.00122 0.00003 0.02082 0.02082 -1.46888 D39 0.63387 0.00068 0.00013 0.00826 0.00826 0.64213 D40 -1.07802 -0.00073 0.00004 -0.01369 -0.01368 -1.09170 D41 0.94997 0.00052 -0.00022 0.01648 0.01634 0.96631 D42 3.07353 -0.00002 -0.00012 0.00392 0.00379 3.07732 D43 -2.22406 0.00011 -0.00023 0.01721 0.01698 -2.20708 D44 -0.20478 -0.00002 -0.00026 0.01700 0.01674 -0.18804 D45 1.90702 0.00006 -0.00025 0.01767 0.01743 1.92445 D46 0.60823 0.00015 -0.00010 0.01095 0.01085 0.61908 D47 2.62751 0.00002 -0.00013 0.01074 0.01061 2.63812 D48 -1.54388 0.00011 -0.00011 0.01141 0.01130 -1.53258 D49 -2.69438 -0.00010 0.00019 -0.01047 -0.01028 -2.70467 D50 -0.69302 -0.00017 0.00019 -0.01087 -0.01069 -0.70371 D51 1.41702 -0.00005 0.00015 -0.00764 -0.00748 1.40953 D52 0.75319 0.00005 0.00008 -0.00435 -0.00427 0.74892 D53 2.75456 -0.00002 0.00008 -0.00475 -0.00467 2.74989 D54 -1.41859 0.00010 0.00005 -0.00152 -0.00147 -1.42006 D55 1.05960 -0.00001 -0.00003 -0.00160 -0.00163 1.05796 D56 -3.13767 -0.00005 -0.00004 -0.00176 -0.00180 -3.13948 D57 -1.06514 -0.00007 -0.00004 -0.00223 -0.00227 -1.06741 D58 -1.05277 0.00002 -0.00004 -0.00105 -0.00108 -1.05386 D59 1.03314 -0.00003 -0.00005 -0.00121 -0.00125 1.03189 D60 3.10568 -0.00005 -0.00004 -0.00168 -0.00172 3.10396 D61 3.10768 0.00004 -0.00004 -0.00021 -0.00025 3.10743 D62 -1.08959 -0.00001 -0.00005 -0.00036 -0.00042 -1.09001 D63 0.98295 -0.00003 -0.00005 -0.00084 -0.00089 0.98206 D64 1.09269 -0.00002 0.00004 -0.00211 -0.00208 1.09061 D65 -3.11399 -0.00002 0.00003 -0.00201 -0.00198 -3.11597 D66 -1.03174 -0.00005 0.00003 -0.00256 -0.00253 -1.03427 D67 -1.03428 0.00008 0.00002 0.00050 0.00052 -1.03376 D68 1.04222 0.00008 0.00002 0.00061 0.00063 1.04285 D69 3.12448 0.00005 0.00002 0.00006 0.00007 3.12455 D70 -3.13845 -0.00002 -0.00001 0.00030 0.00029 -3.13817 D71 -1.06195 -0.00003 -0.00001 0.00040 0.00039 -1.06156 D72 1.02030 -0.00006 -0.00001 -0.00015 -0.00016 1.02014 D73 -0.73198 0.00021 -0.00003 0.00973 0.00969 -0.72229 D74 -2.73368 0.00024 -0.00004 0.01006 0.01002 -2.72366 D75 1.38446 0.00028 -0.00004 0.01081 0.01076 1.39522 D76 2.71265 -0.00026 -0.00010 -0.00308 -0.00318 2.70947 D77 0.71094 -0.00022 -0.00010 -0.00275 -0.00285 0.70809 D78 -1.45410 -0.00018 -0.00011 -0.00201 -0.00211 -1.45621 D79 -0.27971 -0.00010 0.00018 -0.01203 -0.01186 -0.29157 D80 -2.29606 0.00006 0.00013 -0.00775 -0.00763 -2.30369 D81 1.83324 0.00009 0.00010 -0.00529 -0.00520 1.82804 D82 2.57445 -0.00009 0.00022 -0.00054 -0.00031 2.57413 D83 0.55810 0.00007 0.00016 0.00375 0.00392 0.56202 D84 -1.59578 0.00011 0.00013 0.00621 0.00635 -1.58944 D85 -3.10319 0.00000 -0.00002 0.00058 0.00056 -3.10264 D86 -1.00861 0.00001 -0.00004 0.00140 0.00136 -1.00724 D87 1.09779 -0.00003 -0.00002 -0.00018 -0.00020 1.09759 D88 -1.04664 -0.00001 -0.00002 0.00074 0.00071 -1.04593 D89 1.04794 0.00000 -0.00004 0.00156 0.00152 1.04946 D90 -3.12885 -0.00004 -0.00002 -0.00003 -0.00004 -3.12889 D91 1.05646 0.00003 -0.00003 0.00143 0.00140 1.05786 D92 -3.13214 0.00003 -0.00004 0.00225 0.00221 -3.12994 D93 -1.02575 -0.00001 -0.00002 0.00067 0.00064 -1.02511 D94 3.12281 -0.00003 0.00005 -0.00387 -0.00381 3.11900 D95 -1.09207 -0.00007 0.00006 -0.00464 -0.00458 -1.09665 D96 1.03695 -0.00002 0.00006 -0.00374 -0.00368 1.03327 D97 -1.10401 0.00000 -0.00004 0.00179 0.00175 -1.10226 D98 0.96429 -0.00004 -0.00003 0.00102 0.00098 0.96528 D99 3.09331 0.00002 -0.00004 0.00192 0.00188 3.09520 D100 1.01870 0.00004 0.00002 -0.00091 -0.00089 1.01781 D101 3.08701 0.00000 0.00002 -0.00169 -0.00166 3.08534 D102 -1.06716 0.00005 0.00002 -0.00079 -0.00076 -1.06792 Item Value Threshold Converged? Maximum Force 0.003154 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.177566 0.001800 NO RMS Displacement 0.037607 0.001200 NO Predicted change in Energy=-5.025302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.739060 -0.232333 -0.096239 2 12 0 2.719247 -1.094949 0.255082 3 17 0 0.692189 -0.832663 -1.844284 4 17 0 0.259701 -1.017533 1.874565 5 8 0 -2.597024 -1.032775 -0.208691 6 6 0 -3.140116 -1.861951 0.867266 7 1 0 -3.473459 -2.807014 0.429717 8 1 0 -2.296084 -2.067677 1.529458 9 6 0 -4.262679 -1.149848 1.602271 10 1 0 -5.100320 -0.907626 0.940855 11 1 0 -4.641980 -1.797508 2.399240 12 1 0 -3.901832 -0.226509 2.065031 13 6 0 -3.274800 -1.157865 -1.495756 14 1 0 -4.352729 -1.171015 -1.304569 15 1 0 -3.044520 -0.233272 -2.033551 16 6 0 -2.814085 -2.375364 -2.280876 17 1 0 -3.040489 -3.308780 -1.757464 18 1 0 -3.337465 -2.398277 -3.242446 19 1 0 -1.738873 -2.329379 -2.473026 20 8 0 -1.007187 1.768362 -0.173553 21 6 0 -1.935502 2.490458 0.679247 22 1 0 -2.834917 1.868075 0.719934 23 1 0 -2.201374 3.423436 0.171415 24 6 0 0.007025 2.600322 -0.838853 25 1 0 0.900551 1.980602 -0.923579 26 1 0 0.238957 3.434194 -0.171335 27 6 0 -0.484456 3.064586 -2.197390 28 1 0 0.279913 3.698920 -2.657554 29 1 0 -0.652409 2.209230 -2.857577 30 1 0 -1.407880 3.648682 -2.124325 31 6 0 -1.371029 2.737428 2.070327 32 1 0 -2.122619 3.247469 2.682314 33 1 0 -1.100278 1.796667 2.557788 34 1 0 -0.479272 3.369394 2.038158 35 6 0 3.307736 0.947524 0.382517 36 1 0 4.110133 1.054237 1.127934 37 1 0 3.736634 1.318611 -0.560058 38 1 0 2.547544 1.680793 0.685798 39 6 0 3.333780 -3.115024 0.242391 40 1 0 3.986462 -3.338632 -0.614550 41 1 0 3.926209 -3.366142 1.135129 42 1 0 2.519333 -3.847758 0.203638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.581539 0.000000 3 Cl 2.337634 2.930035 0.000000 4 Cl 2.344809 2.945859 3.748475 0.000000 5 O 2.026174 5.336824 3.678876 3.535685 0.000000 6 C 3.057624 5.940976 4.806090 3.645058 1.462930 7 H 3.792433 6.427385 5.140211 4.384782 2.079334 8 H 2.904427 5.265337 4.673026 2.784589 2.045177 9 C 4.017792 7.110923 6.044010 4.532502 2.463269 10 H 4.533450 7.851816 6.427735 5.441850 2.757464 11 H 4.889782 7.699264 6.884169 4.991005 3.401171 12 H 3.830697 6.918727 6.062606 4.240325 2.742699 13 C 3.040598 6.244838 3.995526 4.885843 1.459988 14 H 3.924256 7.242316 5.084975 5.604013 2.074261 15 H 3.011366 6.261098 3.789206 5.177481 2.041953 16 C 3.697425 6.219993 3.855450 5.344114 2.478632 17 H 4.185782 6.490451 4.480132 5.415968 2.788469 18 H 4.619701 7.114431 4.543579 6.405456 3.408302 19 H 3.323604 5.370403 2.923275 4.961531 2.746784 20 O 2.020062 4.718961 3.527683 3.682527 3.221052 21 C 3.073506 5.890819 4.931135 4.307401 3.693130 22 H 3.077412 6.312237 5.129295 4.385952 3.055137 23 H 3.946473 6.680967 5.527217 5.355354 4.489859 24 C 3.021929 4.712523 3.642214 4.529388 4.514151 25 H 2.875743 3.762435 2.967418 4.150797 4.671674 26 H 3.795468 5.181391 4.605457 4.899389 5.291312 27 C 3.917822 5.794831 4.086284 5.813629 5.020580 28 H 4.801395 6.116779 4.622404 6.541058 6.054968 29 H 3.686967 5.654584 3.476753 5.799751 4.616137 30 H 4.429755 6.722856 4.956930 6.367536 5.196128 31 C 3.729997 5.891739 5.685648 4.098456 4.572900 32 H 4.663005 6.942026 6.712727 4.951581 5.186854 33 H 3.360235 5.315324 5.431809 3.199384 4.230767 34 H 4.194709 5.774102 5.839774 4.451739 5.377015 35 C 4.242385 2.129379 3.868953 3.921501 6.255981 36 H 5.164159 2.704706 4.906813 4.435709 7.150394 37 H 4.759453 2.743137 3.942824 4.844999 6.765182 38 H 3.882448 2.814204 4.020089 3.732071 5.884737 39 C 5.001260 2.111519 4.067111 4.063670 6.301878 40 H 5.678758 2.719596 4.317912 5.046973 6.987416 41 H 5.753413 2.718373 5.074870 4.416560 7.057125 42 H 4.876304 2.760537 4.077161 3.988496 5.854165 6 7 8 9 10 6 C 0.000000 7 H 1.093485 0.000000 8 H 1.092343 1.772643 0.000000 9 C 1.519036 2.178061 2.171453 0.000000 10 H 2.181411 2.552570 3.091264 1.094434 0.000000 11 H 2.146321 2.502711 2.516494 1.094756 1.768856 12 H 2.165530 3.084924 2.501032 1.094034 1.778782 13 C 2.469362 2.542952 3.307199 3.251729 3.054868 14 H 2.581606 2.541132 3.614623 2.908312 2.381217 15 H 3.328133 3.588290 4.076792 3.942490 3.678064 16 C 3.206351 2.822838 3.857674 4.321938 4.214342 17 H 2.998741 2.285387 3.591425 4.176429 4.158049 18 H 4.149256 3.697343 4.895390 5.087817 4.778044 19 H 3.652331 3.415091 4.049550 4.936490 4.997528 20 O 4.337264 5.232637 4.390523 4.718869 5.015631 21 C 4.519945 5.521846 4.650749 4.418093 4.650966 22 H 3.745390 4.727411 4.054110 3.453242 3.589620 23 H 5.413017 6.364230 5.657346 5.216440 5.268209 24 C 5.720770 6.554565 5.718690 6.184919 6.446552 25 H 5.856563 6.624548 5.711779 6.545118 6.915810 26 H 6.367572 7.286698 6.292035 6.665121 6.971101 27 C 6.380862 7.093060 6.596325 6.817172 6.850784 28 H 7.419181 8.120728 7.577629 7.892516 7.944541 29 H 6.052904 6.627769 6.343475 6.648887 6.627729 30 H 6.505177 7.243325 6.842206 6.712919 6.617354 31 C 5.072604 6.152451 4.923139 4.867405 5.335704 32 H 5.516872 6.599676 5.441502 5.008268 5.400389 33 H 4.517111 5.599513 4.173795 4.426707 5.091956 34 H 5.984819 7.049841 5.755113 5.909967 6.391484 35 C 7.050030 7.751347 6.466042 7.949713 8.628368 36 H 7.819092 8.538597 7.137729 8.671041 9.418936 37 H 7.709923 8.365756 7.226804 8.646268 9.235834 38 H 6.703241 7.513885 6.182517 7.431795 8.078044 39 C 6.623593 6.816778 5.869313 7.963502 8.746114 40 H 7.427279 7.551393 6.758881 8.817788 9.534080 41 H 7.229612 7.454215 6.368550 8.496356 9.357365 42 H 6.034334 6.086692 5.302332 7.431727 8.200425 11 12 13 14 15 11 H 0.000000 12 H 1.768488 0.000000 13 C 4.177238 3.733603 0.000000 14 H 3.767540 3.528399 1.094832 0.000000 15 H 4.964710 4.187290 1.094131 1.766971 0.000000 16 C 5.057530 4.968669 1.520189 2.184275 2.168600 17 H 4.703924 4.985355 2.179410 2.548946 3.087878 18 H 5.821624 5.762325 2.143239 2.508446 2.496896 19 H 5.696481 5.449258 2.164849 3.088582 2.508289 20 O 5.704946 4.167701 3.931042 4.594756 3.408350 21 C 5.354442 3.628879 4.453607 4.815069 4.000987 22 H 4.418375 2.708298 3.776121 3.954546 3.470053 23 H 6.178836 4.449656 4.991996 5.283544 4.352503 24 C 7.172126 5.630513 5.032481 5.783366 4.332261 25 H 7.485646 6.071738 5.254609 6.137979 4.657989 26 H 7.602769 5.962232 5.931912 6.601193 5.263019 27 C 7.877433 6.377930 5.109539 5.805254 4.178114 28 H 8.944659 7.429589 6.129773 6.856254 5.186846 29 H 7.720411 6.381508 4.479823 5.246928 3.516679 30 H 7.783509 6.227969 5.194552 5.707330 4.213834 31 C 5.601156 3.897424 5.613787 5.962918 5.335489 32 H 5.646158 3.951603 6.179867 6.355441 5.933367 33 H 5.048453 3.490667 5.467086 5.856908 5.383412 34 H 6.644953 4.964389 6.387457 6.840527 6.011532 35 C 8.648720 7.495803 7.161728 8.125096 6.898030 36 H 9.292370 8.167621 8.143364 9.082337 7.927277 37 H 9.416412 8.223420 7.494576 8.496489 7.110806 38 H 8.168458 6.865459 6.834972 7.727104 6.506126 39 C 8.366636 8.001225 7.108091 8.078036 7.359831 40 H 9.268657 8.893291 7.632705 8.643887 7.816107 41 H 8.801844 8.485295 7.978256 8.905701 8.273238 42 H 7.765861 7.603261 6.610253 7.527607 7.001855 16 17 18 19 20 16 C 0.000000 17 H 1.093840 0.000000 18 H 1.095020 1.767026 0.000000 19 H 1.093214 1.779174 1.775458 0.000000 20 O 4.987600 5.693896 5.675313 4.755462 0.000000 21 C 5.762851 6.386682 6.422219 5.762491 1.452741 22 H 5.197313 5.742785 5.844208 5.386550 2.036874 23 H 6.325759 7.053185 6.843792 6.348374 2.069869 24 C 5.898774 6.711831 6.476794 5.479108 1.470853 25 H 5.883469 6.648663 6.520161 5.286140 2.060837 26 H 6.893633 7.664089 7.499348 6.513705 2.080355 27 C 5.918377 6.880888 6.250973 5.544762 2.459544 28 H 6.827271 7.806606 7.113602 6.360026 3.399109 29 H 5.101365 6.112414 5.346659 4.682654 2.743031 30 H 6.187975 7.155856 6.445091 5.997362 2.738917 31 C 6.867024 7.348178 7.646430 6.815416 2.471127 32 H 7.531775 7.971105 8.273638 7.604342 3.404104 33 H 6.614805 6.960705 7.499685 6.537671 2.733074 34 H 7.556961 8.097197 8.325868 7.376543 2.780947 35 C 7.457341 7.936977 8.276076 6.660366 4.427364 36 H 8.445528 8.859618 9.299828 7.656804 5.328303 37 H 7.714829 8.293125 8.429314 6.851894 4.780743 38 H 7.348512 7.879815 8.167205 6.665809 3.658178 39 C 6.686570 6.683433 7.560643 5.807111 6.547096 40 H 7.067670 7.119353 7.837730 6.103440 7.156283 41 H 7.621174 7.543558 8.535859 6.796088 7.239763 42 H 6.065155 5.920138 6.948278 5.253791 6.642245 21 22 23 24 25 21 C 0.000000 22 H 1.094515 0.000000 23 H 1.095002 1.766748 0.000000 24 C 2.467814 3.323046 2.564212 0.000000 25 H 3.297302 4.082587 3.592036 1.090697 0.000000 26 H 2.518412 3.563115 2.464307 1.093030 1.765363 27 C 3.272643 3.932821 2.947510 1.517470 2.171603 28 H 4.183621 4.945865 3.773029 2.142209 2.518824 29 H 3.772869 4.204558 3.612255 2.159410 2.490844 30 H 3.078941 3.646478 2.439424 2.180241 3.090814 31 C 1.521423 2.173087 2.183104 3.221980 3.833580 32 H 2.149502 2.502206 2.518289 4.165669 4.873087 33 H 2.169761 2.528197 3.090884 3.661851 4.019585 34 H 2.177103 3.088809 2.540332 3.017474 3.550288 35 C 5.473594 6.220405 6.043591 3.888210 2.927059 36 H 6.230068 7.004464 6.809049 4.805635 3.920239 37 H 5.923025 6.717557 6.342340 3.953542 2.934918 38 H 4.555579 5.385826 5.084645 3.102311 2.322190 39 C 7.705686 7.944315 8.567055 6.700863 5.765891 40 H 8.409628 8.684575 9.199599 7.152441 6.157321 41 H 8.298628 8.560504 9.196433 7.406436 6.479240 42 H 7.761748 7.848904 8.669277 6.998300 6.153117 26 27 28 29 30 26 H 0.000000 27 C 2.182850 0.000000 28 H 2.500608 1.094711 0.000000 29 H 3.083985 1.093476 1.768732 0.000000 30 H 2.563639 1.095088 1.770736 1.783373 0.000000 31 C 2.846504 4.371092 5.099307 5.007958 4.292650 32 H 3.708803 5.150585 5.872832 5.824934 4.876023 33 H 3.452993 4.959695 5.720427 5.449493 5.044478 34 H 2.324202 4.246504 4.768088 5.034301 4.273942 35 C 3.988443 5.051593 5.097050 5.269996 5.984776 36 H 4.726341 6.017436 5.999571 6.316654 6.910630 37 H 4.106159 4.852513 4.691937 5.033437 5.860220 38 H 3.023022 4.406890 4.515859 4.803587 5.235910 39 C 7.255436 7.662835 8.010344 7.338064 8.592578 40 H 7.753154 7.968418 8.212156 7.571596 8.955495 41 H 7.845205 8.480206 8.808803 8.245618 9.395972 42 H 7.639865 7.910004 8.375784 7.491200 8.777187 31 32 33 34 35 31 C 0.000000 32 H 1.095243 0.000000 33 H 1.093598 1.779190 0.000000 34 H 1.093456 1.769291 1.768937 0.000000 35 C 5.286142 6.329894 4.988329 4.790410 0.000000 36 H 5.810712 6.787750 5.453812 5.220258 1.100398 37 H 5.917785 6.968810 5.774532 5.360065 1.100049 38 H 4.288194 5.315164 4.101753 3.720466 1.098888 39 C 7.728374 8.729652 7.010466 7.733810 4.065047 40 H 8.534036 9.569060 7.893665 8.483941 4.452634 41 H 8.135655 9.095161 7.344666 8.098837 4.422290 42 H 7.872999 8.833674 7.106555 8.027726 4.862952 36 37 38 39 40 36 H 0.000000 37 H 1.748918 0.000000 38 H 1.740615 1.759906 0.000000 39 C 4.332395 4.523642 4.880024 0.000000 40 H 4.727457 4.664257 5.381079 1.100156 0.000000 41 H 4.424209 4.985630 5.251111 1.100460 1.750932 42 H 5.235888 5.362501 5.549608 1.096232 1.755308 41 42 41 H 0.000000 42 H 1.754688 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3319731 0.2538368 0.2149930 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 970.5623746231 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8683 LenP2D= 23416. 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= 0.015775 0.004384 0.001540 Rot= 1.000000 0.000123 0.000400 0.000142 Ang= 0.05 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.971930755 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8683 LenP2D= 23416. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.002911735 -0.000989139 0.001528024 2 12 -0.001481778 -0.000750572 -0.000018006 3 17 -0.000962638 0.000897714 -0.000885216 4 17 -0.001262305 0.000967143 0.000162921 5 8 0.000657173 0.000842725 -0.000396470 6 6 -0.000481605 -0.000536742 0.000420283 7 1 0.000146843 -0.000041087 0.000062549 8 1 0.000061738 0.000111627 -0.000139081 9 6 0.000057844 0.000128885 -0.000154717 10 1 -0.000013774 0.000028694 0.000053647 11 1 0.000055702 -0.000029157 -0.000077277 12 1 -0.000075019 0.000033670 0.000110249 13 6 -0.000622640 -0.000248031 -0.000424379 14 1 0.000056574 0.000001664 0.000053772 15 1 0.000101978 -0.000042832 0.000190676 16 6 0.000083444 0.000042955 0.000148284 17 1 -0.000014214 0.000051924 -0.000031004 18 1 -0.000014845 -0.000003060 0.000003597 19 1 -0.000024037 -0.000021836 -0.000022781 20 8 0.000971585 -0.001017673 -0.000716017 21 6 -0.000503641 0.000183938 0.000415360 22 1 0.000114719 0.000031743 -0.000033876 23 1 -0.000029231 -0.000046210 0.000035765 24 6 -0.000956017 0.000973289 -0.000193019 25 1 -0.000050141 -0.000480565 -0.000145614 26 1 -0.000048108 0.000130426 0.000057054 27 6 0.000238492 -0.000175790 -0.000068244 28 1 -0.000048497 0.000047480 -0.000099178 29 1 0.000020928 0.000011485 0.000034203 30 1 0.000138839 -0.000051471 0.000100332 31 6 0.000083334 -0.000021142 -0.000211001 32 1 0.000070911 -0.000050575 -0.000032226 33 1 -0.000051915 -0.000060671 0.000117367 34 1 -0.000010085 0.000063825 0.000001231 35 6 0.000876706 -0.000496724 -0.000067454 36 1 0.000482634 0.000009650 0.000535462 37 1 -0.000193850 0.000481877 -0.000670756 38 1 -0.001338872 0.000524924 0.000313071 39 6 0.003147418 0.000678092 0.000268977 40 1 -0.000155657 -0.000326563 -0.000542874 41 1 -0.000246531 -0.000343994 0.000429091 42 1 -0.001693196 -0.000509900 -0.000112728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003147418 RMS 0.000608430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001605024 RMS 0.000377691 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 6 5 7 8 DE= -7.16D-04 DEPred=-5.03D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.2000D+00 4.9667D-01 Trust test= 1.43D+00 RLast= 1.66D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00492 0.00495 0.00516 0.00548 0.00629 Eigenvalues --- 0.00763 0.00774 0.00795 0.00861 0.00908 Eigenvalues --- 0.00952 0.01261 0.01522 0.01598 0.01621 Eigenvalues --- 0.02486 0.02682 0.04129 0.04248 0.04279 Eigenvalues --- 0.04394 0.04500 0.05030 0.05257 0.05306 Eigenvalues --- 0.05314 0.05341 0.05351 0.05501 0.05523 Eigenvalues --- 0.05541 0.05558 0.05761 0.05767 0.05819 Eigenvalues --- 0.05843 0.05890 0.06591 0.07287 0.08598 Eigenvalues --- 0.08866 0.08951 0.09410 0.09479 0.09653 Eigenvalues --- 0.09660 0.09789 0.10823 0.11103 0.12275 Eigenvalues --- 0.12665 0.12742 0.12856 0.12889 0.14226 Eigenvalues --- 0.14998 0.15658 0.15948 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 --- 0.16007 0.16021 0.16086 0.16153 0.16251 Eigenvalues --- 0.16391 0.16715 0.19951 0.21959 0.21979 Eigenvalues --- 0.21995 0.22234 0.23564 0.23897 0.24153 Eigenvalues --- 0.24389 0.30299 0.30324 0.30482 0.30715 Eigenvalues --- 0.34187 0.34192 0.34198 0.34239 0.34255 Eigenvalues --- 0.34262 0.34268 0.34279 0.34318 0.34343 Eigenvalues --- 0.34349 0.34365 0.34373 0.34380 0.34401 Eigenvalues --- 0.34407 0.34425 0.34448 0.34591 0.34765 Eigenvalues --- 0.35936 0.36495 0.36605 0.37085 0.37230 Eigenvalues --- 0.37230 0.37281 0.37347 0.37475 0.41390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.35876209D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.89283 -0.89283 Iteration 1 RMS(Cart)= 0.05350098 RMS(Int)= 0.00103327 Iteration 2 RMS(Cart)= 0.00175437 RMS(Int)= 0.00021493 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00021493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41749 -0.00072 0.00930 -0.01785 -0.00864 4.40885 R2 4.43105 -0.00111 0.01089 -0.01570 -0.00488 4.42616 R3 3.82891 -0.00009 -0.00473 0.00368 -0.00105 3.82786 R4 3.81736 -0.00043 -0.00332 -0.00211 -0.00543 3.81193 R5 5.53696 0.00024 0.04987 0.04306 0.09301 5.62997 R6 5.56687 0.00004 0.04992 0.04293 0.09290 5.65977 R7 4.02394 0.00045 0.02416 -0.00699 0.01717 4.04111 R8 3.99019 0.00079 0.01155 0.00071 0.01227 4.00246 R9 2.76454 0.00045 0.00062 0.00102 0.00164 2.76618 R10 2.75898 0.00032 0.00031 0.00055 0.00086 2.75984 R11 2.06639 -0.00003 0.00013 0.00010 0.00023 2.06661 R12 2.06423 -0.00006 0.00043 -0.00081 -0.00038 2.06385 R13 2.87056 0.00001 -0.00025 0.00025 0.00000 2.87057 R14 2.06818 -0.00001 -0.00010 0.00000 -0.00010 2.06808 R15 2.06879 -0.00006 0.00002 -0.00020 -0.00018 2.06861 R16 2.06742 0.00005 -0.00018 0.00015 -0.00003 2.06739 R17 2.06893 -0.00005 -0.00022 -0.00003 -0.00025 2.06868 R18 2.06761 -0.00010 0.00010 -0.00046 -0.00036 2.06725 R19 2.87274 -0.00010 0.00024 -0.00034 -0.00009 2.87265 R20 2.06706 -0.00006 0.00011 -0.00027 -0.00016 2.06689 R21 2.06929 0.00001 -0.00005 0.00006 0.00001 2.06930 R22 2.06588 -0.00002 -0.00013 0.00002 -0.00011 2.06577 R23 2.74528 0.00044 -0.00017 0.00089 0.00072 2.74600 R24 2.77951 -0.00009 0.00121 -0.00116 0.00004 2.77955 R25 2.06833 -0.00011 0.00005 -0.00075 -0.00069 2.06764 R26 2.06925 -0.00005 0.00019 -0.00014 0.00006 2.06931 R27 2.87507 -0.00007 -0.00018 -0.00034 -0.00052 2.87455 R28 2.06112 0.00024 -0.00130 0.00173 0.00043 2.06155 R29 2.06553 0.00013 -0.00033 0.00088 0.00055 2.06608 R30 2.86760 -0.00016 -0.00001 -0.00066 -0.00067 2.86693 R31 2.06870 0.00004 -0.00006 0.00030 0.00024 2.06895 R32 2.06637 -0.00004 0.00011 -0.00013 -0.00002 2.06635 R33 2.06942 -0.00014 0.00031 -0.00081 -0.00050 2.06891 R34 2.06971 -0.00009 0.00006 -0.00036 -0.00030 2.06941 R35 2.06660 0.00010 -0.00007 0.00032 0.00025 2.06685 R36 2.06633 0.00003 -0.00017 0.00029 0.00012 2.06646 R37 2.07945 0.00072 -0.00211 0.00215 0.00004 2.07949 R38 2.07879 0.00066 0.00044 0.00059 0.00104 2.07983 R39 2.07660 0.00136 0.00228 0.00314 0.00542 2.08202 R40 2.07899 0.00040 -0.00096 -0.00022 -0.00118 2.07781 R41 2.07957 0.00029 -0.00129 -0.00059 -0.00188 2.07769 R42 2.07158 0.00161 0.00219 0.00378 0.00597 2.07754 A1 1.85638 0.00148 0.02355 0.02211 0.04552 1.90191 A2 2.00257 -0.00025 0.00141 0.00087 0.00234 2.00491 A3 1.88283 -0.00072 0.00632 -0.00120 0.00476 1.88759 A4 1.88067 -0.00054 -0.01103 -0.00720 -0.01880 1.86188 A5 2.00464 0.00024 -0.00043 0.00090 -0.00069 2.00395 A6 1.84152 -0.00024 -0.01954 -0.01576 -0.03567 1.80585 A7 1.38364 0.00053 0.00362 -0.00540 -0.00247 1.38116 A8 1.71956 -0.00073 -0.01910 -0.02058 -0.04003 1.67953 A9 1.85738 0.00018 0.00064 -0.00114 -0.00027 1.85711 A10 1.74430 -0.00123 -0.02465 -0.02730 -0.05224 1.69207 A11 1.84568 0.00065 0.00510 0.00429 0.00968 1.85536 A12 2.56362 0.00059 0.02392 0.03059 0.05457 2.61820 A13 1.48146 -0.00100 -0.00842 -0.01506 -0.02326 1.45820 A14 1.47301 -0.00089 -0.00859 -0.01527 -0.02361 1.44940 A15 2.12176 -0.00015 -0.00103 0.00188 0.00083 2.12259 A16 2.10420 0.00041 -0.00128 0.00011 -0.00119 2.10301 A17 2.01249 -0.00026 0.00079 -0.00250 -0.00172 2.01076 A18 1.88466 0.00001 -0.00081 0.00115 0.00034 1.88500 A19 1.83979 -0.00014 0.00048 -0.00308 -0.00260 1.83718 A20 1.94390 0.00001 0.00135 -0.00016 0.00119 1.94509 A21 1.89162 -0.00004 -0.00006 0.00031 0.00025 1.89187 A22 1.95357 0.00005 -0.00057 0.00125 0.00067 1.95424 A23 1.94547 0.00010 -0.00036 0.00032 -0.00004 1.94543 A24 1.95728 0.00008 0.00010 0.00132 0.00142 1.95870 A25 1.90811 -0.00017 -0.00079 -0.00169 -0.00248 1.90563 A26 1.93539 0.00018 -0.00015 0.00128 0.00113 1.93651 A27 1.88148 0.00001 0.00025 -0.00061 -0.00036 1.88112 A28 1.89788 -0.00008 0.00047 -0.00001 0.00046 1.89834 A29 1.88141 -0.00002 0.00014 -0.00039 -0.00026 1.88116 A30 1.87984 -0.00003 -0.00101 0.00099 -0.00002 1.87982 A31 1.83713 -0.00016 0.00057 -0.00306 -0.00250 1.83463 A32 1.96407 0.00007 0.00010 0.00068 0.00078 1.96485 A33 1.87885 0.00003 -0.00016 0.00059 0.00043 1.87928 A34 1.95946 0.00001 -0.00144 0.00048 -0.00096 1.95850 A35 1.93815 0.00006 0.00200 0.00013 0.00213 1.94028 A36 1.95365 -0.00001 -0.00087 -0.00032 -0.00119 1.95246 A37 1.90226 -0.00003 0.00026 -0.00038 -0.00013 1.90213 A38 1.93388 0.00005 0.00056 0.00089 0.00145 1.93533 A39 1.87906 0.00000 0.00037 -0.00032 0.00005 1.87911 A40 1.90030 0.00000 0.00048 0.00018 0.00066 1.90096 A41 1.89297 -0.00001 -0.00081 -0.00008 -0.00089 1.89208 A42 2.15873 -0.00074 -0.00062 -0.00095 -0.00167 2.15706 A43 2.07830 0.00087 0.00280 0.00325 0.00599 2.08429 A44 2.00975 -0.00011 0.00071 -0.00008 0.00055 2.01030 A45 1.83825 0.00003 -0.00059 -0.00059 -0.00118 1.83708 A46 1.88222 0.00010 -0.00059 0.00130 0.00071 1.88293 A47 1.96096 -0.00021 0.00044 -0.00180 -0.00135 1.95961 A48 1.87781 -0.00003 0.00022 0.00038 0.00060 1.87841 A49 1.94250 0.00007 0.00089 0.00002 0.00091 1.94340 A50 1.95607 0.00004 -0.00042 0.00073 0.00030 1.95638 A51 1.85318 -0.00033 0.00277 -0.00717 -0.00440 1.84877 A52 1.87717 -0.00005 -0.00072 0.00242 0.00169 1.87886 A53 1.93336 0.00037 -0.00210 0.00308 0.00098 1.93434 A54 1.88292 0.00019 -0.00416 0.00378 -0.00038 1.88254 A55 1.94940 -0.00015 0.00447 -0.00423 0.00025 1.94965 A56 1.96282 -0.00005 -0.00030 0.00184 0.00154 1.96436 A57 1.90441 0.00019 -0.00088 0.00286 0.00198 1.90639 A58 1.92937 -0.00002 0.00074 0.00000 0.00074 1.93011 A59 1.95688 -0.00020 0.00033 -0.00280 -0.00247 1.95441 A60 1.88255 -0.00004 -0.00048 0.00019 -0.00029 1.88226 A61 1.88364 -0.00002 0.00021 -0.00046 -0.00025 1.88338 A62 1.90497 0.00009 0.00004 0.00031 0.00035 1.90532 A63 1.90910 0.00000 0.00009 -0.00048 -0.00040 1.90870 A64 1.93881 0.00007 -0.00028 0.00008 -0.00020 1.93862 A65 1.94926 0.00001 -0.00025 0.00018 -0.00008 1.94919 A66 1.89804 -0.00007 0.00068 -0.00061 0.00007 1.89811 A67 1.88277 -0.00002 0.00062 -0.00066 -0.00004 1.88274 A68 1.88429 0.00001 -0.00081 0.00146 0.00066 1.88495 A69 1.91249 0.00010 0.00492 0.00731 0.01209 1.92458 A70 1.96064 0.00037 0.00272 0.00460 0.00712 1.96776 A71 2.05486 -0.00091 -0.01703 -0.01661 -0.03370 2.02116 A72 1.83736 0.00010 0.00905 0.00338 0.01219 1.84955 A73 1.82634 0.00034 -0.00138 0.00379 0.00241 1.82876 A74 1.85574 0.00008 0.00435 -0.00066 0.00358 1.85931 A75 1.95174 0.00043 0.00817 0.00812 0.01563 1.96737 A76 1.94993 0.00050 0.01162 0.01063 0.02179 1.97172 A77 2.00805 -0.00133 -0.03742 -0.02287 -0.06036 1.94769 A78 1.84018 0.00007 0.01125 0.00656 0.01689 1.85707 A79 1.85186 0.00020 0.00474 -0.00067 0.00382 1.85568 A80 1.85055 0.00021 0.00569 -0.00029 0.00551 1.85605 D1 -0.33757 0.00009 0.01593 -0.02876 -0.01314 -0.35071 D2 -2.41498 -0.00010 0.01281 -0.03553 -0.02306 -2.43804 D3 1.82165 0.00083 0.03213 -0.01546 0.01690 1.83855 D4 0.33596 -0.00008 -0.01580 0.02869 0.01320 0.34916 D5 2.49148 0.00018 -0.00666 0.03845 0.03168 2.52316 D6 -1.74537 -0.00035 -0.03940 0.01428 -0.02534 -1.77072 D7 2.13323 0.00078 0.00466 0.00602 0.01055 2.14378 D8 -0.67661 0.00082 0.01005 0.00835 0.01828 -0.65833 D9 0.06947 -0.00055 -0.01822 -0.01735 -0.03511 0.03436 D10 -2.74037 -0.00051 -0.01283 -0.01502 -0.02739 -2.76775 D11 -2.08002 -0.00041 0.00000 -0.00564 -0.00597 -2.08599 D12 1.39333 -0.00037 0.00540 -0.00330 0.00176 1.39509 D13 3.03710 -0.00062 -0.00870 -0.00116 -0.00982 3.02729 D14 -0.40534 -0.00053 0.00284 0.00780 0.01071 -0.39464 D15 -1.17955 0.00089 0.02492 0.02648 0.05132 -1.12823 D16 1.66119 0.00098 0.03647 0.03545 0.07184 1.73303 D17 0.88889 0.00019 -0.00272 0.00738 0.00468 0.89357 D18 -2.55355 0.00028 0.00882 0.01635 0.02520 -2.52835 D19 0.26037 -0.00028 -0.01599 0.01738 0.00133 0.26170 D20 -1.46027 0.00079 0.00563 0.04256 0.04803 -1.41224 D21 2.06551 0.00052 -0.00979 0.02064 0.01089 2.07640 D22 -0.25977 0.00025 0.01603 -0.01724 -0.00116 -0.26093 D23 1.43127 -0.00021 0.00109 -0.03462 -0.03337 1.39790 D24 -2.07862 0.00001 0.01515 -0.01421 0.00094 -2.07768 D25 -3.11628 0.00005 -0.00311 0.00162 -0.00082 -3.11710 D26 -1.08053 0.00047 0.01276 0.01326 0.02678 -1.05375 D27 1.08391 0.00015 0.00684 0.00240 0.01000 1.09390 D28 1.76161 -0.00023 -0.00042 0.01364 0.01234 1.77395 D29 -2.48582 0.00019 0.01545 0.02527 0.03994 -2.44588 D30 -0.32139 -0.00013 0.00953 0.01441 0.02316 -0.29823 D31 -0.69293 -0.00011 -0.00156 0.00773 0.00618 -0.68675 D32 1.34282 0.00030 0.01430 0.01936 0.03379 1.37660 D33 -2.77593 -0.00001 0.00838 0.00850 0.01700 -2.75893 D34 1.30422 -0.00073 -0.01359 -0.00429 -0.01778 1.28644 D35 -2.92096 -0.00002 0.01321 0.01646 0.03020 -2.89075 D36 -0.80995 -0.00034 0.00200 0.00737 0.00955 -0.80040 D37 2.75630 0.00006 -0.00822 -0.00923 -0.01797 2.73834 D38 -1.46888 0.00077 0.01858 0.01152 0.03002 -1.43885 D39 0.64213 0.00045 0.00737 0.00243 0.00936 0.65150 D40 -1.09170 -0.00040 -0.01221 -0.00821 -0.02052 -1.11222 D41 0.96631 0.00031 0.01459 0.01254 0.02747 0.99378 D42 3.07732 -0.00001 0.00338 0.00345 0.00681 3.08413 D43 -2.20708 0.00007 0.01516 0.01394 0.02910 -2.17799 D44 -0.18804 -0.00004 0.01495 0.01331 0.02826 -0.15978 D45 1.92445 0.00000 0.01556 0.01169 0.02725 1.95169 D46 0.61908 0.00015 0.00969 0.01213 0.02182 0.64089 D47 2.63812 0.00004 0.00948 0.01150 0.02098 2.65910 D48 -1.53258 0.00008 0.01009 0.00988 0.01997 -1.51261 D49 -2.70467 0.00002 -0.00918 -0.00114 -0.01032 -2.71499 D50 -0.70371 -0.00004 -0.00954 -0.00148 -0.01102 -0.71473 D51 1.40953 -0.00003 -0.00668 -0.00292 -0.00960 1.39993 D52 0.74892 0.00004 -0.00381 0.00029 -0.00352 0.74540 D53 2.74989 -0.00001 -0.00417 -0.00005 -0.00423 2.74566 D54 -1.42006 0.00000 -0.00131 -0.00149 -0.00280 -1.42286 D55 1.05796 0.00007 -0.00146 -0.00125 -0.00271 1.05525 D56 -3.13948 0.00002 -0.00161 -0.00230 -0.00391 3.13979 D57 -1.06741 -0.00001 -0.00203 -0.00307 -0.00510 -1.07251 D58 -1.05386 0.00002 -0.00097 -0.00349 -0.00446 -1.05832 D59 1.03189 -0.00002 -0.00112 -0.00455 -0.00567 1.02622 D60 3.10396 -0.00005 -0.00154 -0.00532 -0.00686 3.09710 D61 3.10743 -0.00003 -0.00022 -0.00500 -0.00523 3.10221 D62 -1.09001 -0.00008 -0.00037 -0.00606 -0.00643 -1.09644 D63 0.98206 -0.00011 -0.00079 -0.00683 -0.00762 0.97444 D64 1.09061 0.00006 -0.00186 0.00147 -0.00039 1.09022 D65 -3.11597 0.00004 -0.00176 0.00062 -0.00114 -3.11711 D66 -1.03427 0.00004 -0.00226 0.00082 -0.00144 -1.03571 D67 -1.03376 0.00004 0.00047 -0.00069 -0.00022 -1.03398 D68 1.04285 0.00002 0.00056 -0.00153 -0.00098 1.04187 D69 3.12455 0.00001 0.00007 -0.00134 -0.00127 3.12328 D70 -3.13817 -0.00005 0.00026 -0.00187 -0.00162 -3.13978 D71 -1.06156 -0.00008 0.00035 -0.00272 -0.00237 -1.06393 D72 1.02014 -0.00008 -0.00014 -0.00252 -0.00266 1.01748 D73 -0.72229 0.00014 0.00865 0.00781 0.01643 -0.70585 D74 -2.72366 0.00012 0.00895 0.00708 0.01600 -2.70766 D75 1.39522 0.00013 0.00961 0.00643 0.01601 1.41123 D76 2.70947 -0.00011 -0.00283 -0.00137 -0.00418 2.70529 D77 0.70809 -0.00013 -0.00254 -0.00210 -0.00461 0.70348 D78 -1.45621 -0.00012 -0.00188 -0.00275 -0.00460 -1.46081 D79 -0.29157 0.00008 -0.01059 -0.00587 -0.01649 -0.30806 D80 -2.30369 0.00004 -0.00681 -0.00787 -0.01470 -2.31839 D81 1.82804 -0.00009 -0.00464 -0.01369 -0.01836 1.80968 D82 2.57413 0.00003 -0.00028 0.00214 0.00189 2.57602 D83 0.56202 0.00000 0.00350 0.00014 0.00367 0.56569 D84 -1.58944 -0.00013 0.00567 -0.00568 0.00001 -1.58943 D85 -3.10264 0.00002 0.00050 -0.00035 0.00015 -3.10249 D86 -1.00724 -0.00002 0.00122 -0.00137 -0.00015 -1.00739 D87 1.09759 0.00005 -0.00018 0.00068 0.00050 1.09809 D88 -1.04593 -0.00003 0.00064 -0.00226 -0.00163 -1.04756 D89 1.04946 -0.00007 0.00136 -0.00328 -0.00192 1.04754 D90 -3.12889 -0.00001 -0.00004 -0.00123 -0.00127 -3.13017 D91 1.05786 0.00001 0.00125 -0.00126 -0.00001 1.05784 D92 -3.12994 -0.00003 0.00197 -0.00228 -0.00031 -3.13024 D93 -1.02511 0.00003 0.00057 -0.00023 0.00034 -1.02477 D94 3.11900 0.00012 -0.00340 0.00579 0.00238 3.12138 D95 -1.09665 0.00017 -0.00409 0.00778 0.00369 -1.09296 D96 1.03327 0.00014 -0.00329 0.00623 0.00294 1.03621 D97 -1.10226 -0.00014 0.00156 -0.00390 -0.00233 -1.10459 D98 0.96528 -0.00009 0.00088 -0.00191 -0.00103 0.96425 D99 3.09520 -0.00012 0.00168 -0.00346 -0.00177 3.09342 D100 1.01781 -0.00004 -0.00080 -0.00073 -0.00153 1.01627 D101 3.08534 0.00001 -0.00148 0.00126 -0.00023 3.08511 D102 -1.06792 -0.00002 -0.00068 -0.00029 -0.00098 -1.06890 Item Value Threshold Converged? Maximum Force 0.001605 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.293199 0.001800 NO RMS Displacement 0.053944 0.001200 NO Predicted change in Energy=-4.198014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.689466 -0.254479 -0.100161 2 12 0 2.754975 -1.120061 0.278983 3 17 0 0.709457 -0.849157 -1.870065 4 17 0 0.238688 -1.040846 1.901382 5 8 0 -2.566142 -1.009365 -0.206765 6 6 0 -3.122522 -1.836598 0.865074 7 1 0 -3.454213 -2.781360 0.425327 8 1 0 -2.283943 -2.043201 1.533560 9 6 0 -4.248898 -1.121208 1.591002 10 1 0 -5.079658 -0.872763 0.923331 11 1 0 -4.637918 -1.771510 2.380976 12 1 0 -3.888940 -0.201788 2.062142 13 6 0 -3.250942 -1.113979 -1.492456 14 1 0 -4.328061 -1.112294 -1.297071 15 1 0 -3.007871 -0.187750 -2.021350 16 6 0 -2.813317 -2.332263 -2.289385 17 1 0 -3.052708 -3.265387 -1.771437 18 1 0 -3.342013 -2.339397 -3.248296 19 1 0 -1.738736 -2.302712 -2.487874 20 8 0 -0.980680 1.740275 -0.172217 21 6 0 -1.908977 2.448970 0.692410 22 1 0 -2.792520 1.806560 0.754246 23 1 0 -2.205138 3.371975 0.183052 24 6 0 -0.001070 2.588809 -0.867794 25 1 0 0.902702 1.985446 -0.964049 26 1 0 0.228385 3.434519 -0.213976 27 6 0 -0.530468 3.026167 -2.220604 28 1 0 0.208963 3.671656 -2.705639 29 1 0 -0.694858 2.160034 -2.867485 30 1 0 -1.464099 3.591094 -2.132139 31 6 0 -1.322795 2.718524 2.069950 32 1 0 -2.073251 3.216755 2.692680 33 1 0 -1.022415 1.787288 2.558640 34 1 0 -0.445953 3.369657 2.015506 35 6 0 3.219842 0.962445 0.420736 36 1 0 4.008983 1.126784 1.169848 37 1 0 3.606554 1.377274 -0.522496 38 1 0 2.392389 1.618192 0.735670 39 6 0 3.383566 -3.142501 0.254973 40 1 0 4.030844 -3.375915 -0.602649 41 1 0 3.946390 -3.427626 1.155397 42 1 0 2.528810 -3.831167 0.193420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.571716 0.000000 3 Cl 2.333064 2.979252 0.000000 4 Cl 2.342225 2.995021 3.805546 0.000000 5 O 2.025619 5.344389 3.677197 3.508895 0.000000 6 C 3.058520 5.949950 4.810415 3.606230 1.463800 7 H 3.782207 6.429257 5.132093 4.341158 2.080427 8 H 2.900160 5.274168 4.687307 2.739284 2.043816 9 C 4.034948 7.125703 6.052956 4.499025 2.464983 10 H 4.550121 7.864974 6.427867 5.410143 2.759264 11 H 4.903845 7.713471 6.893222 4.954308 3.401400 12 H 3.861989 6.940064 6.084948 4.215113 2.747711 13 C 3.039471 6.261715 3.987164 4.868368 1.460444 14 H 3.925279 7.256266 5.076824 5.575877 2.074541 15 H 3.011714 6.274642 3.778740 5.162920 2.040317 16 C 3.690614 6.250746 3.845175 5.342754 2.479609 17 H 4.176559 6.521949 4.472334 5.410311 2.788293 18 H 4.614504 7.148548 4.531528 6.405220 3.409087 19 H 3.316233 5.408105 2.913444 4.976754 2.749691 20 O 2.017186 4.726545 3.527663 3.677133 3.174177 21 C 3.069856 5.887390 4.929515 4.272341 3.633245 22 H 3.066060 6.290126 5.118953 4.314147 2.983994 23 H 3.940640 6.692557 5.525225 5.328971 4.413437 24 C 3.024473 4.760945 3.650892 4.571676 4.468044 25 H 2.880723 3.823639 2.982144 4.220196 4.644917 26 H 3.803171 5.231717 4.617785 4.950125 5.249528 27 C 3.909500 5.850921 4.083923 5.841486 4.948235 28 H 4.796897 6.192794 4.624546 6.590387 5.988116 29 H 3.672599 5.706193 3.467302 5.818869 4.541611 30 H 4.417852 6.768240 4.950642 6.373668 5.107425 31 C 3.734867 5.879669 5.690528 4.074249 4.541641 32 H 4.665221 6.924282 6.715188 4.909011 5.148768 33 H 3.368811 5.283766 5.437246 3.165551 4.225142 34 H 4.203535 5.780919 5.850729 4.464785 5.348788 35 C 4.127339 2.138464 3.851195 3.884941 6.144868 36 H 5.059272 2.722957 4.902274 4.410089 7.049147 37 H 4.614843 2.757578 3.894369 4.802604 6.625550 38 H 3.701803 2.799654 3.963575 3.614941 5.690279 39 C 5.005635 2.118010 4.114131 4.125272 6.337389 40 H 5.681301 2.737516 4.361474 5.109125 7.019793 41 H 5.756426 2.740880 5.126368 4.472165 7.079303 42 H 4.820393 2.721868 4.057141 3.993455 5.837915 6 7 8 9 10 6 C 0.000000 7 H 1.093605 0.000000 8 H 1.092142 1.772736 0.000000 9 C 1.519038 2.178630 2.171272 0.000000 10 H 2.182373 2.555939 3.091655 1.094381 0.000000 11 H 2.144439 2.499104 2.516571 1.094663 1.768504 12 H 2.166327 3.085829 2.499243 1.094018 1.779018 13 C 2.469134 2.549387 3.309882 3.240939 3.039477 14 H 2.579304 2.552655 3.613513 2.889171 2.356366 15 H 3.326152 3.593363 4.074820 3.931994 3.665063 16 C 3.208099 2.825260 3.870233 4.311026 4.193803 17 H 2.999584 2.285008 3.606625 4.163457 4.134604 18 H 4.149795 3.701814 4.906464 5.072004 4.751095 19 H 3.657101 3.414484 4.066513 4.932960 4.984258 20 O 4.296217 5.188507 4.350041 4.688099 4.982952 21 C 4.457421 5.460352 4.585601 4.362209 4.597875 22 H 3.659752 4.647046 3.960637 3.375355 3.526806 23 H 5.332540 6.283504 5.581596 5.133027 5.179640 24 C 5.685994 6.514221 5.695045 6.152556 6.401771 25 H 5.844326 6.605718 5.711634 6.535945 6.893489 26 H 6.338581 7.253095 6.274639 6.637670 6.929752 27 C 6.315586 7.019729 6.547283 6.749502 6.766174 28 H 7.361362 8.053771 7.539561 7.829763 7.860705 29 H 5.983195 6.547826 6.289800 6.578439 6.541760 30 H 6.418216 7.149081 6.771615 6.619870 6.506473 31 C 5.043796 6.123435 4.887284 4.851290 5.322227 32 H 5.475170 6.559370 5.390277 4.976450 5.375243 33 H 4.517872 5.597965 4.161116 4.450379 5.119700 34 H 5.965954 7.029461 5.736682 5.900040 6.376692 35 C 6.946774 7.652393 6.368983 7.841761 8.514828 36 H 7.728706 8.457376 7.055637 8.568748 9.309262 37 H 7.585169 8.249063 7.115123 8.509842 9.088639 38 H 6.508961 7.323601 5.992538 7.234819 7.878551 39 C 6.663842 6.849428 5.913028 8.007816 8.787751 40 H 7.462865 7.578674 6.798238 8.857197 9.570560 41 H 7.251564 7.464555 6.393488 8.524791 9.383534 42 H 6.030504 6.078852 5.306165 7.431988 8.195957 11 12 13 14 15 11 H 0.000000 12 H 1.768233 0.000000 13 C 4.166477 3.724823 0.000000 14 H 3.749481 3.508013 1.094698 0.000000 15 H 4.954374 4.177485 1.093943 1.766992 0.000000 16 C 5.045382 4.963031 1.520140 2.183452 2.169938 17 H 4.689040 4.978077 2.178459 2.547029 3.088092 18 H 5.804358 5.750587 2.143109 2.507061 2.499326 19 H 5.691496 5.453430 2.165804 3.088642 2.510261 20 O 5.676866 4.149933 3.878644 4.539537 3.353517 21 C 5.301964 3.580913 4.389660 4.742637 3.940096 22 H 4.342157 2.635563 3.713134 3.884005 3.424556 23 H 6.099567 4.374694 4.901511 5.177473 4.263263 24 C 7.146135 5.611372 4.966136 5.710104 4.252156 25 H 7.483474 6.074674 5.209453 6.088331 4.597091 26 H 7.584024 5.946075 5.867628 6.527465 5.182740 27 C 7.814306 6.327791 5.007192 5.692230 4.062818 28 H 8.887855 7.384315 6.028685 6.742019 5.070630 29 H 7.651869 6.331002 4.375320 5.135611 3.402656 30 H 7.694079 6.152869 5.073432 5.569692 4.083524 31 C 5.589918 3.887594 5.576430 5.919765 5.293831 32 H 5.617603 3.921829 6.136577 6.304200 5.889503 33 H 5.076266 3.524188 5.458485 5.848194 5.368344 34 H 6.643624 4.961003 6.346397 6.792040 5.959428 35 C 8.547599 7.388128 7.059949 8.014127 6.787573 36 H 9.199774 8.058442 8.050801 8.978055 7.819718 37 H 9.290657 8.084319 7.360191 8.352007 6.960351 38 H 7.976361 6.672852 6.654058 7.533395 6.326563 39 C 8.410928 8.050031 7.154377 8.124024 7.400180 40 H 9.307178 8.938633 7.676751 8.687778 7.856247 41 H 8.828086 8.521772 8.010347 8.935429 8.303629 42 H 7.771074 7.606052 6.605363 7.525325 6.988171 16 17 18 19 20 16 C 0.000000 17 H 1.093753 0.000000 18 H 1.095026 1.766993 0.000000 19 H 1.093158 1.779479 1.774848 0.000000 20 O 4.942319 5.648668 5.628666 4.720451 0.000000 21 C 5.706936 6.327127 6.364842 5.720286 1.453122 22 H 5.137507 5.671985 5.788890 5.339280 2.036047 23 H 6.246692 6.970866 6.759172 6.289153 2.070739 24 C 5.843510 6.663383 6.412169 5.437934 1.470876 25 H 5.848754 6.623321 6.476083 5.261894 2.057726 26 H 6.842152 7.621023 7.435923 6.477345 2.081838 27 C 5.824852 6.793165 6.144120 5.470675 2.460101 28 H 6.734574 7.722291 7.002619 6.287609 3.400546 29 H 5.000281 6.016309 5.234246 4.598901 2.742693 30 H 6.077111 7.047348 6.320055 5.910915 2.738708 31 C 6.836366 7.318199 7.612066 6.794084 2.470086 32 H 7.494016 7.931320 8.232605 7.577239 3.403137 33 H 6.609188 6.957095 7.492034 6.535175 2.731580 34 H 7.526513 8.072170 8.287827 7.357139 2.779740 35 C 7.389104 7.875599 8.211084 6.611260 4.312888 36 H 8.394944 8.820987 9.250490 7.627362 5.203292 37 H 7.622159 8.213399 8.338238 6.780644 4.614887 38 H 7.201141 7.732012 8.026075 6.544534 3.495249 39 C 6.747711 6.748856 7.625699 5.870812 6.562822 40 H 7.125786 7.180180 7.901445 6.163918 7.174681 41 H 7.665505 7.588151 8.584729 6.845400 7.262628 42 H 6.078598 5.944250 6.966875 5.266637 6.594784 21 22 23 24 25 21 C 0.000000 22 H 1.094149 0.000000 23 H 1.095032 1.766862 0.000000 24 C 2.468583 3.321915 2.564282 0.000000 25 H 3.296096 4.079118 3.591236 1.090925 0.000000 26 H 2.522134 3.565609 2.466492 1.093322 1.765538 27 C 3.274002 3.931163 2.949859 1.517115 2.171637 28 H 4.186570 4.945532 3.776537 2.143442 2.521450 29 H 3.772323 4.200245 3.613243 2.159619 2.491133 30 H 3.079032 3.644239 2.440751 2.177980 3.089382 31 C 1.521146 2.173211 2.183097 3.223992 3.833457 32 H 2.148851 2.502704 2.517880 4.167161 4.872791 33 H 2.169477 2.527742 3.090871 3.664154 4.019288 34 H 2.176852 3.088758 2.540202 3.020110 3.551431 35 C 5.346807 6.080481 5.940769 3.831402 2.886745 36 H 6.082629 6.848011 6.680566 4.729697 3.865204 37 H 5.748531 6.539304 6.184853 3.821256 2.806360 38 H 4.381075 5.188363 4.951606 3.040040 2.289780 39 C 7.711479 7.930102 8.583542 6.750132 5.825508 40 H 8.419497 8.675108 9.221649 7.204482 6.217722 41 H 8.308673 8.542278 9.220701 7.474840 6.561816 42 H 7.706041 7.772711 8.619491 6.981587 6.149548 26 27 28 29 30 26 H 0.000000 27 C 2.183842 0.000000 28 H 2.502997 1.094840 0.000000 29 H 3.085093 1.093464 1.768639 0.000000 30 H 2.562882 1.094821 1.770460 1.783366 0.000000 31 C 2.852214 4.373932 5.104997 5.008441 4.294054 32 H 3.713974 5.153335 5.878545 5.825123 4.877507 33 H 3.459085 4.961653 5.725361 5.448767 5.045018 34 H 2.330135 4.250854 4.775911 5.036739 4.276519 35 C 3.932279 5.029955 5.116584 5.250856 5.946954 36 H 4.640424 5.975737 5.994658 6.284408 6.850589 37 H 3.967300 4.766274 4.644774 4.961233 5.762245 38 H 2.980568 4.389197 4.563625 4.775711 5.195110 39 C 7.309738 7.713664 8.079360 7.382423 8.633623 40 H 7.809723 8.025584 8.288401 7.622891 9.004051 41 H 7.923873 8.549332 8.903693 8.303415 9.452179 42 H 7.632045 7.887314 8.371295 7.460272 8.743083 31 32 33 34 35 31 C 0.000000 32 H 1.095085 0.000000 33 H 1.093730 1.779214 0.000000 34 H 1.093522 1.769192 1.769518 0.000000 35 C 5.141913 6.185506 4.821591 4.666478 0.000000 36 H 5.636637 6.609128 5.261176 5.058861 1.100419 37 H 5.728718 6.780947 5.575738 5.180141 1.100597 38 H 4.098003 5.131008 3.874622 3.572366 1.101756 39 C 7.732761 8.726936 7.001597 7.757120 4.111553 40 H 8.540867 9.569873 7.885926 8.508772 4.530608 41 H 8.147138 9.096544 7.338490 8.138521 4.510024 42 H 7.826536 8.780574 7.054962 8.001318 4.848496 36 37 38 39 40 36 H 0.000000 37 H 1.757476 0.000000 38 H 1.744525 1.764998 0.000000 39 C 4.410775 4.591573 4.886481 0.000000 40 H 4.839062 4.772761 5.423720 1.099530 0.000000 41 H 4.554863 5.100772 5.296354 1.099467 1.760832 42 H 5.265511 5.366742 5.477970 1.099389 1.759853 41 42 41 H 0.000000 42 H 1.760050 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3330095 0.2534372 0.2170044 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 973.6086858515 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8716 LenP2D= 23504. 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= 0.017645 -0.014303 0.004062 Rot= 0.999999 0.000031 0.000803 0.000739 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.972407527 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8716 LenP2D= 23504. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.001912462 -0.000337619 0.001912454 2 12 -0.000027270 0.000434541 0.000060911 3 17 -0.000264889 0.000322406 -0.000244534 4 17 -0.000123420 0.000252901 -0.000273839 5 8 -0.000256316 -0.000268933 -0.000525234 6 6 -0.000185317 -0.000247458 -0.000011489 7 1 0.000007885 0.000033449 0.000023380 8 1 -0.000124169 0.000033955 -0.000026380 9 6 0.000120620 -0.000048122 -0.000056697 10 1 -0.000031752 0.000022530 0.000043023 11 1 -0.000074988 -0.000008186 0.000022302 12 1 -0.000008176 -0.000015678 0.000020441 13 6 -0.000280806 0.000086691 0.000067706 14 1 0.000018629 0.000018850 -0.000001373 15 1 0.000067713 -0.000080473 -0.000061022 16 6 0.000006466 0.000081530 0.000091590 17 1 0.000009313 -0.000055435 -0.000053597 18 1 -0.000058188 -0.000031320 0.000004635 19 1 -0.000025450 0.000010777 0.000032629 20 8 0.001099494 0.000412819 -0.001201640 21 6 -0.000223850 -0.000023448 0.000319397 22 1 0.000038362 0.000055780 0.000039451 23 1 0.000022522 -0.000044921 -0.000009257 24 6 -0.000534278 -0.000043298 0.000156023 25 1 -0.000056527 0.000003384 -0.000300186 26 1 -0.000239455 0.000000233 -0.000065289 27 6 0.000034375 0.000051705 -0.000056515 28 1 -0.000048513 -0.000000727 0.000040747 29 1 0.000024892 -0.000024401 0.000074615 30 1 -0.000054709 0.000068885 -0.000100158 31 6 0.000176564 -0.000088135 -0.000067608 32 1 0.000007749 0.000037734 0.000070009 33 1 -0.000091373 -0.000014278 -0.000039029 34 1 -0.000032577 0.000075590 -0.000030713 35 6 -0.001127822 -0.001352691 0.000163526 36 1 0.000397678 0.000204351 -0.000215883 37 1 0.000020779 0.000313978 0.000241301 38 1 0.000331875 -0.000384072 -0.000053054 39 6 -0.000844324 0.001582363 -0.000054070 40 1 -0.000029568 -0.000228191 0.000117581 41 1 -0.000065077 -0.000233305 -0.000082813 42 1 0.000511433 -0.000573762 0.000028659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912462 RMS 0.000398349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001276996 RMS 0.000271487 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 6 5 7 8 9 DE= -4.77D-04 DEPred=-4.20D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.2000D+00 7.8505D-01 Trust test= 1.14D+00 RLast= 2.62D-01 DXMaxT set to 7.85D-01 ITU= 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00492 0.00495 0.00514 0.00548 0.00593 Eigenvalues --- 0.00767 0.00774 0.00811 0.00863 0.00935 Eigenvalues --- 0.00986 0.01317 0.01427 0.01594 0.01638 Eigenvalues --- 0.02498 0.02689 0.04001 0.04242 0.04288 Eigenvalues --- 0.04385 0.04484 0.05221 0.05299 0.05313 Eigenvalues --- 0.05338 0.05346 0.05487 0.05522 0.05551 Eigenvalues --- 0.05559 0.05606 0.05656 0.05765 0.05830 Eigenvalues --- 0.05843 0.05879 0.06325 0.07043 0.08221 Eigenvalues --- 0.08942 0.09397 0.09449 0.09500 0.09651 Eigenvalues --- 0.09667 0.09780 0.10838 0.11106 0.12649 Eigenvalues --- 0.12715 0.12782 0.12854 0.12908 0.14486 Eigenvalues --- 0.15140 0.15827 0.15952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16018 0.16039 0.16101 0.16170 0.16396 Eigenvalues --- 0.16774 0.17323 0.20701 0.21968 0.21979 Eigenvalues --- 0.21999 0.22337 0.23518 0.24092 0.24219 Eigenvalues --- 0.24726 0.30299 0.30324 0.30483 0.30718 Eigenvalues --- 0.34187 0.34192 0.34198 0.34239 0.34256 Eigenvalues --- 0.34262 0.34268 0.34279 0.34318 0.34344 Eigenvalues --- 0.34349 0.34366 0.34372 0.34379 0.34399 Eigenvalues --- 0.34407 0.34425 0.34448 0.34589 0.34818 Eigenvalues --- 0.35980 0.36481 0.36607 0.37133 0.37230 Eigenvalues --- 0.37230 0.37328 0.37381 0.37482 0.41845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.75216655D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04796 0.10710 -0.15505 Iteration 1 RMS(Cart)= 0.02372052 RMS(Int)= 0.00013531 Iteration 2 RMS(Cart)= 0.00024378 RMS(Int)= 0.00005545 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40885 -0.00035 0.00120 -0.00361 -0.00242 4.40643 R2 4.42616 -0.00046 0.00166 -0.00544 -0.00379 4.42237 R3 3.82786 0.00095 -0.00087 0.00493 0.00406 3.83192 R4 3.81193 0.00048 -0.00084 0.00163 0.00079 3.81272 R5 5.62997 -0.00012 0.01312 -0.00019 0.01295 5.64292 R6 5.65977 -0.00044 0.01313 -0.00293 0.01019 5.66996 R7 4.04111 -0.00126 0.00502 -0.00738 -0.00236 4.03875 R8 4.00246 -0.00065 0.00259 -0.00254 0.00005 4.00251 R9 2.76618 0.00024 0.00019 0.00102 0.00121 2.76739 R10 2.75984 0.00008 0.00010 0.00043 0.00053 2.76037 R11 2.06661 -0.00004 0.00003 -0.00012 -0.00008 2.06653 R12 2.06385 -0.00012 0.00006 -0.00030 -0.00025 2.06360 R13 2.87057 -0.00003 -0.00004 -0.00011 -0.00015 2.87041 R14 2.06808 0.00001 -0.00002 0.00000 -0.00003 2.06805 R15 2.06861 0.00005 0.00000 0.00011 0.00011 2.06872 R16 2.06739 -0.00001 -0.00003 -0.00004 -0.00007 2.06733 R17 2.06868 -0.00002 -0.00005 -0.00012 -0.00017 2.06851 R18 2.06725 -0.00002 0.00000 -0.00009 -0.00009 2.06717 R19 2.87265 -0.00006 0.00004 -0.00026 -0.00022 2.87243 R20 2.06689 0.00001 0.00001 0.00002 0.00003 2.06693 R21 2.06930 0.00003 -0.00001 0.00008 0.00007 2.06937 R22 2.06577 -0.00003 -0.00003 -0.00011 -0.00013 2.06564 R23 2.74600 0.00025 0.00000 0.00092 0.00093 2.74693 R24 2.77955 -0.00043 0.00021 -0.00103 -0.00082 2.77873 R25 2.06764 -0.00006 -0.00002 -0.00022 -0.00024 2.06740 R26 2.06931 -0.00004 0.00004 -0.00014 -0.00010 2.06921 R27 2.87455 -0.00002 -0.00006 -0.00012 -0.00017 2.87438 R28 2.06155 -0.00002 -0.00021 0.00017 -0.00003 2.06152 R29 2.06608 -0.00008 -0.00003 -0.00021 -0.00024 2.06584 R30 2.86693 0.00006 -0.00003 0.00007 0.00003 2.86696 R31 2.06895 -0.00005 0.00000 -0.00014 -0.00014 2.06881 R32 2.06635 -0.00004 0.00002 -0.00012 -0.00011 2.06624 R33 2.06891 0.00008 0.00003 0.00018 0.00021 2.06912 R34 2.06941 0.00005 0.00000 0.00011 0.00011 2.06952 R35 2.06685 -0.00002 0.00000 -0.00003 -0.00003 2.06682 R36 2.06646 0.00002 -0.00002 0.00003 0.00001 2.06647 R37 2.07949 0.00017 -0.00036 0.00062 0.00026 2.07975 R38 2.07983 -0.00009 0.00013 0.00021 0.00034 2.08017 R39 2.08202 -0.00049 0.00066 0.00005 0.00071 2.08273 R40 2.07781 -0.00006 -0.00022 0.00004 -0.00018 2.07763 R41 2.07769 -0.00004 -0.00031 -0.00001 -0.00033 2.07736 R42 2.07754 -0.00004 0.00067 0.00105 0.00172 2.07926 A1 1.90191 0.00055 0.00627 0.00871 0.01498 1.91689 A2 2.00491 -0.00032 0.00036 -0.00507 -0.00472 2.00019 A3 1.88759 -0.00065 0.00133 -0.00538 -0.00427 1.88332 A4 1.86188 -0.00013 -0.00282 -0.00028 -0.00319 1.85868 A5 2.00395 0.00071 -0.00011 0.00620 0.00575 2.00970 A6 1.80585 -0.00016 -0.00510 -0.00478 -0.00999 1.79586 A7 1.38116 0.00026 0.00051 0.00390 0.00423 1.38539 A8 1.67953 -0.00002 -0.00524 -0.00258 -0.00783 1.67170 A9 1.85711 -0.00021 0.00010 0.00023 0.00034 1.85745 A10 1.69207 -0.00053 -0.00679 -0.00763 -0.01443 1.67764 A11 1.85536 0.00028 0.00135 0.00433 0.00573 1.86109 A12 2.61820 0.00025 0.00677 0.00273 0.00951 2.62771 A13 1.45820 -0.00043 -0.00258 -0.00664 -0.00914 1.44906 A14 1.44940 -0.00035 -0.00262 -0.00574 -0.00829 1.44111 A15 2.12259 0.00043 -0.00014 0.00171 0.00157 2.12416 A16 2.10301 0.00009 -0.00028 0.00094 0.00065 2.10367 A17 2.01076 -0.00051 0.00006 -0.00192 -0.00187 2.00889 A18 1.88500 -0.00005 -0.00012 -0.00046 -0.00058 1.88441 A19 1.83718 0.00003 -0.00004 0.00044 0.00040 1.83758 A20 1.94509 0.00008 0.00029 0.00060 0.00089 1.94599 A21 1.89187 0.00002 0.00000 -0.00010 -0.00010 1.89176 A22 1.95424 -0.00002 -0.00007 -0.00022 -0.00028 1.95395 A23 1.94543 -0.00006 -0.00006 -0.00025 -0.00031 1.94512 A24 1.95870 0.00006 0.00009 0.00044 0.00053 1.95922 A25 1.90563 0.00005 -0.00026 -0.00001 -0.00027 1.90536 A26 1.93651 0.00000 0.00003 0.00024 0.00027 1.93678 A27 1.88112 -0.00007 0.00003 -0.00048 -0.00046 1.88066 A28 1.89834 -0.00003 0.00010 -0.00005 0.00005 1.89838 A29 1.88116 -0.00002 0.00001 -0.00017 -0.00016 1.88100 A30 1.87982 -0.00002 -0.00018 -0.00021 -0.00039 1.87944 A31 1.83463 0.00003 -0.00002 0.00015 0.00012 1.83476 A32 1.96485 0.00004 0.00005 0.00012 0.00018 1.96503 A33 1.87928 0.00003 -0.00001 0.00040 0.00040 1.87968 A34 1.95850 -0.00001 -0.00030 -0.00007 -0.00037 1.95813 A35 1.94028 -0.00007 0.00045 -0.00036 0.00009 1.94037 A36 1.95246 0.00012 -0.00021 0.00065 0.00044 1.95290 A37 1.90213 -0.00002 0.00004 -0.00022 -0.00018 1.90195 A38 1.93533 -0.00005 0.00017 -0.00018 -0.00002 1.93532 A39 1.87911 -0.00006 0.00007 -0.00043 -0.00037 1.87875 A40 1.90096 -0.00003 0.00011 0.00004 0.00015 1.90111 A41 1.89208 0.00004 -0.00018 0.00013 -0.00006 1.89202 A42 2.15706 -0.00087 -0.00019 -0.00355 -0.00378 2.15328 A43 2.08429 0.00128 0.00077 0.00616 0.00692 2.09120 A44 2.01030 -0.00038 0.00015 -0.00099 -0.00087 2.00943 A45 1.83708 0.00011 -0.00016 0.00061 0.00045 1.83752 A46 1.88293 0.00005 -0.00007 -0.00012 -0.00019 1.88275 A47 1.95961 -0.00022 0.00001 -0.00117 -0.00116 1.95845 A48 1.87841 -0.00003 0.00007 0.00023 0.00030 1.87871 A49 1.94340 0.00002 0.00020 0.00032 0.00052 1.94392 A50 1.95638 0.00007 -0.00006 0.00019 0.00013 1.95651 A51 1.84877 0.00015 0.00027 0.00137 0.00164 1.85041 A52 1.87886 -0.00009 -0.00004 -0.00111 -0.00115 1.87771 A53 1.93434 0.00006 -0.00032 0.00004 -0.00028 1.93406 A54 1.88254 0.00016 -0.00074 0.00186 0.00112 1.88365 A55 1.94965 -0.00020 0.00079 -0.00122 -0.00043 1.94922 A56 1.96436 -0.00005 0.00002 -0.00078 -0.00076 1.96360 A57 1.90639 -0.00003 -0.00006 -0.00010 -0.00016 1.90623 A58 1.93011 -0.00013 0.00016 -0.00078 -0.00061 1.92950 A59 1.95441 0.00017 -0.00006 0.00088 0.00081 1.95523 A60 1.88226 0.00006 -0.00010 0.00020 0.00010 1.88236 A61 1.88338 -0.00007 0.00002 -0.00040 -0.00038 1.88301 A62 1.90532 -0.00001 0.00002 0.00019 0.00021 1.90553 A63 1.90870 0.00010 0.00000 0.00043 0.00043 1.90914 A64 1.93862 -0.00010 -0.00006 -0.00040 -0.00046 1.93816 A65 1.94919 -0.00003 -0.00005 -0.00012 -0.00017 1.94902 A66 1.89811 -0.00002 0.00012 -0.00036 -0.00024 1.89787 A67 1.88274 -0.00004 0.00011 -0.00035 -0.00024 1.88249 A68 1.88495 0.00009 -0.00011 0.00079 0.00068 1.88562 A69 1.92458 0.00025 0.00143 0.00262 0.00402 1.92860 A70 1.96776 0.00051 0.00081 0.00327 0.00403 1.97179 A71 2.02116 -0.00028 -0.00457 -0.00482 -0.00941 2.01175 A72 1.84955 -0.00044 0.00216 -0.00128 0.00080 1.85035 A73 1.82876 0.00003 -0.00012 0.00112 0.00099 1.82975 A74 1.85931 -0.00013 0.00093 -0.00089 0.00002 1.85933 A75 1.96737 0.00011 0.00217 0.00172 0.00373 1.97110 A76 1.97172 0.00009 0.00306 0.00186 0.00480 1.97652 A77 1.94769 0.00099 -0.00939 0.00106 -0.00835 1.93934 A78 1.85707 -0.00020 0.00276 0.00010 0.00263 1.85970 A79 1.85568 -0.00054 0.00101 -0.00254 -0.00159 1.85409 A80 1.85605 -0.00056 0.00125 -0.00272 -0.00144 1.85461 D1 -0.35071 0.00000 0.00214 -0.00039 0.00172 -0.34899 D2 -2.43804 -0.00002 0.00112 -0.00304 -0.00197 -2.44001 D3 1.83855 0.00080 0.00639 0.00941 0.01587 1.85441 D4 0.34916 0.00002 -0.00211 0.00054 -0.00154 0.34762 D5 2.52316 -0.00013 0.00036 -0.00056 -0.00026 2.52290 D6 -1.77072 -0.00004 -0.00806 -0.00329 -0.01148 -1.78219 D7 2.14378 0.00036 0.00132 0.00332 0.00462 2.14840 D8 -0.65833 0.00041 0.00262 0.00114 0.00375 -0.65458 D9 0.03436 -0.00004 -0.00485 -0.00435 -0.00911 0.02525 D10 -2.76775 0.00001 -0.00354 -0.00653 -0.00999 -2.77774 D11 -2.08599 -0.00070 -0.00029 -0.00892 -0.00928 -2.09527 D12 1.39509 -0.00065 0.00102 -0.01110 -0.01016 1.38493 D13 3.02729 -0.00017 -0.00198 0.00242 0.00047 3.02776 D14 -0.39464 -0.00009 0.00101 0.00941 0.01046 -0.38418 D15 -1.12823 0.00053 0.00679 0.01383 0.02059 -1.10764 D16 1.73303 0.00060 0.00978 0.02082 0.03058 1.76361 D17 0.89357 0.00061 -0.00025 0.01352 0.01325 0.90682 D18 -2.52835 0.00069 0.00274 0.02051 0.02323 -2.50512 D19 0.26170 -0.00007 -0.00271 -0.00091 -0.00358 0.25812 D20 -1.41224 0.00044 0.00328 0.00607 0.00938 -1.40286 D21 2.07640 0.00031 -0.00118 0.00461 0.00348 2.07988 D22 -0.26093 0.00007 0.00273 0.00081 0.00349 -0.25744 D23 1.39790 0.00017 -0.00141 -0.00003 -0.00149 1.39642 D24 -2.07768 0.00025 0.00268 0.00012 0.00275 -2.07493 D25 -3.11710 0.00025 -0.00058 0.01317 0.01275 -3.10436 D26 -1.05375 0.00018 0.00350 0.01543 0.01911 -1.03464 D27 1.09390 0.00021 0.00167 0.01305 0.01489 1.10879 D28 1.77395 0.00004 0.00052 0.01017 0.01048 1.78443 D29 -2.44588 -0.00003 0.00460 0.01243 0.01685 -2.42903 D30 -0.29823 0.00000 0.00276 0.01005 0.01263 -0.28560 D31 -0.68675 0.00013 0.00003 0.01263 0.01266 -0.67409 D32 1.37660 0.00006 0.00410 0.01489 0.01902 1.39563 D33 -2.75893 0.00009 0.00227 0.01251 0.01480 -2.74413 D34 1.28644 -0.00005 -0.00321 -0.00162 -0.00480 1.28164 D35 -2.89075 -0.00017 0.00374 0.00116 0.00505 -2.88570 D36 -0.80040 -0.00013 0.00081 -0.00030 0.00056 -0.79984 D37 2.73834 0.00025 -0.00229 0.00377 0.00134 2.73968 D38 -1.43885 0.00013 0.00467 0.00655 0.01119 -1.42766 D39 0.65150 0.00017 0.00173 0.00509 0.00670 0.65820 D40 -1.11222 0.00003 -0.00310 -0.00072 -0.00385 -1.11607 D41 0.99378 -0.00009 0.00385 0.00206 0.00599 0.99977 D42 3.08413 -0.00005 0.00091 0.00060 0.00151 3.08563 D43 -2.17799 -0.00003 0.00403 0.00117 0.00520 -2.17279 D44 -0.15978 -0.00002 0.00395 0.00106 0.00501 -0.15477 D45 1.95169 -0.00003 0.00401 0.00137 0.00538 1.95707 D46 0.64089 0.00002 0.00273 0.00372 0.00645 0.64734 D47 2.65910 0.00004 0.00265 0.00361 0.00626 2.66536 D48 -1.51261 0.00003 0.00271 0.00392 0.00663 -1.50598 D49 -2.71499 0.00009 -0.00209 0.00549 0.00340 -2.71158 D50 -0.71473 0.00014 -0.00219 0.00593 0.00374 -0.71099 D51 1.39993 0.00009 -0.00162 0.00565 0.00403 1.40397 D52 0.74540 -0.00003 -0.00083 0.00281 0.00198 0.74738 D53 2.74566 0.00001 -0.00093 0.00324 0.00232 2.74798 D54 -1.42286 -0.00004 -0.00036 0.00297 0.00261 -1.42025 D55 1.05525 -0.00003 -0.00038 -0.00364 -0.00402 1.05123 D56 3.13979 -0.00004 -0.00047 -0.00398 -0.00444 3.13535 D57 -1.07251 -0.00004 -0.00060 -0.00405 -0.00465 -1.07716 D58 -1.05832 -0.00001 -0.00038 -0.00332 -0.00370 -1.06202 D59 1.02622 -0.00002 -0.00047 -0.00366 -0.00413 1.02210 D60 3.09710 -0.00002 -0.00060 -0.00373 -0.00433 3.09277 D61 3.10221 0.00002 -0.00029 -0.00286 -0.00315 3.09906 D62 -1.09644 0.00001 -0.00037 -0.00319 -0.00357 -1.10001 D63 0.97444 0.00001 -0.00050 -0.00327 -0.00377 0.97067 D64 1.09022 0.00000 -0.00034 -0.00086 -0.00120 1.08902 D65 -3.11711 -0.00001 -0.00036 -0.00114 -0.00150 -3.11861 D66 -1.03571 -0.00001 -0.00046 -0.00123 -0.00169 -1.03740 D67 -1.03398 0.00000 0.00007 -0.00062 -0.00055 -1.03453 D68 1.04187 -0.00001 0.00005 -0.00090 -0.00085 1.04102 D69 3.12328 -0.00001 -0.00005 -0.00100 -0.00105 3.12223 D70 -3.13978 0.00001 -0.00003 -0.00084 -0.00087 -3.14065 D71 -1.06393 0.00000 -0.00005 -0.00111 -0.00117 -1.06509 D72 1.01748 0.00000 -0.00015 -0.00121 -0.00136 1.01612 D73 -0.70585 0.00020 0.00229 0.00574 0.00801 -0.69784 D74 -2.70766 0.00015 0.00232 0.00524 0.00754 -2.70013 D75 1.41123 0.00017 0.00244 0.00586 0.00828 1.41950 D76 2.70529 -0.00012 -0.00069 -0.00205 -0.00272 2.70257 D77 0.70348 -0.00017 -0.00066 -0.00256 -0.00320 0.70028 D78 -1.46081 -0.00015 -0.00055 -0.00194 -0.00246 -1.46327 D79 -0.30806 0.00015 -0.00263 -0.00181 -0.00446 -0.31252 D80 -2.31839 -0.00006 -0.00189 -0.00410 -0.00601 -2.32440 D81 1.80968 0.00003 -0.00169 -0.00241 -0.00412 1.80556 D82 2.57602 0.00012 0.00004 0.00408 0.00414 2.58016 D83 0.56569 -0.00009 0.00078 0.00180 0.00260 0.56829 D84 -1.58943 -0.00001 0.00098 0.00348 0.00449 -1.58494 D85 -3.10249 -0.00002 0.00009 -0.00071 -0.00062 -3.10310 D86 -1.00739 -0.00004 0.00020 -0.00113 -0.00092 -1.00831 D87 1.09809 -0.00001 -0.00001 -0.00048 -0.00049 1.09760 D88 -1.04756 0.00000 0.00003 -0.00050 -0.00046 -1.04802 D89 1.04754 -0.00002 0.00014 -0.00092 -0.00077 1.04677 D90 -3.13017 0.00001 -0.00007 -0.00027 -0.00034 -3.13051 D91 1.05784 0.00003 0.00022 0.00016 0.00038 1.05822 D92 -3.13024 0.00001 0.00033 -0.00026 0.00007 -3.13017 D93 -1.02477 0.00004 0.00012 0.00039 0.00050 -1.02426 D94 3.12138 -0.00006 -0.00048 -0.00148 -0.00196 3.11942 D95 -1.09296 -0.00008 -0.00053 -0.00177 -0.00230 -1.09526 D96 1.03621 -0.00006 -0.00043 -0.00147 -0.00190 1.03431 D97 -1.10459 0.00003 0.00016 -0.00052 -0.00036 -1.10495 D98 0.96425 0.00001 0.00010 -0.00080 -0.00070 0.96355 D99 3.09342 0.00002 0.00021 -0.00050 -0.00030 3.09312 D100 1.01627 0.00005 -0.00021 0.00044 0.00023 1.01651 D101 3.08511 0.00003 -0.00027 0.00016 -0.00011 3.08501 D102 -1.06890 0.00004 -0.00017 0.00046 0.00029 -1.06860 Item Value Threshold Converged? Maximum Force 0.001277 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.109112 0.001800 NO RMS Displacement 0.023747 0.001200 NO Predicted change in Energy=-9.069759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.669306 -0.255986 -0.089846 2 12 0 2.758103 -1.132834 0.293486 3 17 0 0.718938 -0.843877 -1.868718 4 17 0 0.237555 -1.043356 1.918702 5 8 0 -2.550676 -1.003765 -0.204354 6 6 0 -3.114575 -1.835219 0.861142 7 1 0 -3.444068 -2.777692 0.414989 8 1 0 -2.280634 -2.045564 1.534036 9 6 0 -4.245131 -1.123061 1.583571 10 1 0 -5.070411 -0.867669 0.911761 11 1 0 -4.641731 -1.778907 2.365227 12 1 0 -3.887210 -0.208258 2.065054 13 6 0 -3.234647 -1.098071 -1.491600 14 1 0 -4.311816 -1.089948 -1.297159 15 1 0 -2.984450 -0.171407 -2.016297 16 6 0 -2.805078 -2.316049 -2.293140 17 1 0 -3.050710 -3.249830 -1.779279 18 1 0 -3.333895 -2.315846 -3.252054 19 1 0 -1.730422 -2.292706 -2.491661 20 8 0 -0.971292 1.737234 -0.171098 21 6 0 -1.897916 2.441752 0.699540 22 1 0 -2.772691 1.789429 0.777813 23 1 0 -2.211269 3.356966 0.186540 24 6 0 -0.014085 2.593143 -0.887598 25 1 0 0.896415 2.001983 -0.995285 26 1 0 0.212970 3.446309 -0.242903 27 6 0 -0.571104 3.014889 -2.234279 28 1 0 0.151223 3.667981 -2.734507 29 1 0 -0.732651 2.142366 -2.873144 30 1 0 -1.511374 3.567082 -2.135035 31 6 0 -1.296609 2.729349 2.066772 32 1 0 -2.044166 3.224031 2.695888 33 1 0 -0.979345 1.805407 2.558597 34 1 0 -0.428310 3.390202 1.995125 35 6 0 3.203741 0.951604 0.449099 36 1 0 3.996937 1.121694 1.192827 37 1 0 3.573514 1.383470 -0.493487 38 1 0 2.366639 1.588273 0.778651 39 6 0 3.385460 -3.155528 0.258561 40 1 0 4.033272 -3.388441 -0.598671 41 1 0 3.939605 -3.453547 1.159979 42 1 0 2.524168 -3.836509 0.187157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.558503 0.000000 3 Cl 2.331785 2.986104 0.000000 4 Cl 2.340217 3.000416 3.823097 0.000000 5 O 2.027766 5.333633 3.672334 3.504735 0.000000 6 C 3.062302 5.941711 4.809440 3.603090 1.464439 7 H 3.783275 6.417729 5.126946 4.338597 2.080518 8 H 2.904472 5.268862 4.692569 2.737456 2.044570 9 C 4.042112 7.121075 6.052951 4.495903 2.466189 10 H 4.554898 7.857367 6.422475 5.405488 2.759221 11 H 4.911907 7.711489 6.894732 4.954579 3.402367 12 H 3.873084 6.939271 6.090580 4.210997 2.751248 13 C 3.042203 6.253063 3.979656 4.867170 1.460724 14 H 3.926955 7.246775 5.069094 5.571419 2.074431 15 H 3.013015 6.263894 3.766839 5.160023 2.040617 16 C 3.695928 6.248169 3.842669 5.349484 2.479887 17 H 4.181910 6.520762 4.472902 5.418144 2.788410 18 H 4.619807 7.147224 4.528329 6.411802 3.409321 19 H 3.323088 5.408254 2.913165 4.988498 2.750629 20 O 2.017604 4.728797 3.521494 3.682426 3.163643 21 C 3.067638 5.883967 4.923335 4.265276 3.621423 22 H 3.059539 6.274064 5.111740 4.288109 2.969153 23 H 3.937952 6.698090 5.518811 5.325408 4.391352 24 C 3.030389 4.791962 3.648702 4.600301 4.454083 25 H 2.893048 3.867027 2.982164 4.266089 4.641393 26 H 3.809045 5.266306 4.615731 4.982995 5.238547 27 C 3.912398 5.888703 4.085084 5.862639 4.918219 28 H 4.802605 6.245991 4.629120 6.622425 5.960465 29 H 3.674623 5.739325 3.468952 5.835402 4.508413 30 H 4.416755 6.798189 4.949926 6.383391 5.069548 31 C 3.735871 5.873814 5.684932 4.075401 4.546079 32 H 4.664876 6.914882 6.709563 4.901108 5.151913 33 H 3.370418 5.266167 5.431757 3.163189 4.241984 34 H 4.207121 5.788494 5.845757 4.483933 5.352484 35 C 4.092583 2.137216 3.843212 3.864953 6.112592 36 H 5.031608 2.725146 4.897122 4.398556 7.024310 37 H 4.566428 2.759712 3.873104 4.778782 6.579375 38 H 3.656848 2.791604 3.954596 3.571860 5.644904 39 C 4.996985 2.118038 4.120605 4.138435 6.331042 40 H 5.673219 2.740394 4.367223 5.122895 7.013596 41 H 5.747045 2.744533 5.133818 4.482171 7.070119 42 H 4.805741 2.715859 4.054790 4.003567 5.825097 6 7 8 9 10 6 C 0.000000 7 H 1.093561 0.000000 8 H 1.092011 1.772528 0.000000 9 C 1.518957 2.178323 2.170879 0.000000 10 H 2.182661 2.557335 3.091523 1.094367 0.000000 11 H 2.144213 2.497078 2.517293 1.094720 1.768243 12 H 2.166419 3.085625 2.497751 1.093982 1.779009 13 C 2.468441 2.549523 3.310945 3.237032 3.033028 14 H 2.578193 2.555958 3.613110 2.881692 2.346104 15 H 3.326388 3.593762 4.075866 3.931159 3.661904 16 C 3.205695 2.820529 3.872399 4.304168 4.183411 17 H 2.996168 2.278696 3.608508 4.154341 4.122569 18 H 4.146985 3.697654 4.908062 5.063236 4.738150 19 H 3.656017 3.408872 4.070632 4.929437 4.976900 20 O 4.292040 5.180993 4.351025 4.688089 4.976031 21 C 4.449591 5.451070 4.580269 4.358764 4.589339 22 H 3.641689 4.630441 3.939690 3.361536 3.515342 23 H 5.313176 6.261471 5.568473 5.114580 5.152493 24 C 5.681683 6.504413 5.702557 6.149683 6.386027 25 H 5.853074 6.608628 5.733562 6.546136 6.890192 26 H 6.339243 7.248789 6.287785 6.640016 6.917931 27 C 6.290820 6.987599 6.536885 6.722877 6.724254 28 H 7.340254 8.024472 7.535183 7.805627 7.818750 29 H 5.953120 6.509269 6.273614 6.546971 6.496305 30 H 6.382177 7.105920 6.749492 6.580190 6.451103 31 C 5.059034 6.137383 4.904274 4.875277 5.339867 32 H 5.487082 6.571370 5.401337 4.997870 5.392891 33 H 4.549145 5.628030 4.192023 4.493546 5.156959 34 H 5.983891 7.045179 5.761185 5.925119 6.391576 35 C 6.917896 7.622479 6.343380 7.815175 8.484421 36 H 7.708888 8.436753 7.039591 8.551216 9.287269 37 H 7.544899 8.208962 7.080972 8.469243 9.042111 38 H 6.463034 7.277240 5.947480 7.191295 7.833203 39 C 6.660089 6.841761 5.912992 8.007028 8.784231 40 H 7.458905 7.570411 6.798320 8.855850 9.566229 41 H 7.243600 7.451874 6.388561 8.520593 9.377034 42 H 6.021199 6.065710 5.301668 7.425374 8.186372 11 12 13 14 15 11 H 0.000000 12 H 1.768147 0.000000 13 C 4.161555 3.723895 0.000000 14 H 3.741201 3.501735 1.094607 0.000000 15 H 4.952615 4.180163 1.093898 1.767138 0.000000 16 C 5.036090 4.960610 1.520022 2.183017 2.169863 17 H 4.676739 4.972905 2.178683 2.547139 3.088245 18 H 5.792460 5.746279 2.142901 2.506147 2.499565 19 H 5.685866 5.455301 2.165634 3.088212 2.509675 20 O 5.680521 4.157872 3.860759 4.518858 3.331738 21 C 5.302546 3.583919 4.372447 4.720872 3.922363 22 H 4.329690 2.624861 3.701526 3.868491 3.420054 23 H 6.085311 4.364450 4.869375 5.136994 4.230806 24 C 7.149181 5.618460 4.935778 5.674803 4.211860 25 H 7.500615 6.093760 5.188674 6.064391 4.563683 26 H 7.594297 5.957684 5.839238 6.493286 5.143568 27 C 7.791401 6.314230 4.956054 5.632123 4.003029 28 H 8.868387 7.373599 5.976971 6.680013 5.008909 29 H 7.622192 6.313674 4.320773 5.073658 3.340409 30 H 7.657094 6.126871 5.014712 5.498404 4.019994 31 C 5.621680 3.916727 5.573792 5.915618 5.285324 32 H 5.646775 3.946564 6.134563 6.300561 5.883691 33 H 5.128135 3.571290 5.469979 5.861339 5.371955 34 H 6.679040 4.991773 6.338562 6.781777 5.942257 35 C 8.525179 7.364657 7.029960 7.981288 6.755224 36 H 9.187742 8.042968 8.026788 8.951356 7.791685 37 H 9.255437 8.046249 7.314734 8.303138 6.909666 38 H 7.935513 6.632720 6.613992 7.488899 6.288272 39 C 8.412427 8.052425 7.149966 8.120034 7.392950 40 H 9.307576 8.941086 7.672403 8.683976 7.849038 41 H 8.825892 8.521156 8.003064 8.928050 8.294801 42 H 7.767098 7.602398 6.594029 7.515149 6.973740 16 17 18 19 20 16 C 0.000000 17 H 1.093771 0.000000 18 H 1.095064 1.766801 0.000000 19 H 1.093087 1.779532 1.774784 0.000000 20 O 4.928990 5.637467 5.612632 4.711869 0.000000 21 C 5.693483 6.314079 6.349164 5.711998 1.453613 22 H 5.127060 5.657750 5.779970 5.332880 2.036712 23 H 6.219689 6.943980 6.727928 6.270788 2.070985 24 C 5.819395 6.645038 6.380436 5.421288 1.470441 25 H 5.833599 6.616342 6.452300 5.252026 2.058569 26 H 6.820326 7.605941 7.405246 6.462970 2.080521 27 C 5.780398 6.752938 6.089796 5.438827 2.459525 28 H 6.689031 7.682509 6.944069 6.255347 3.399836 29 H 4.950639 5.970404 5.175490 4.561902 2.742650 30 H 6.025770 6.997600 6.259246 5.874716 2.738080 31 C 6.836692 7.322538 7.608840 6.796216 2.469451 32 H 7.494122 7.934174 8.229924 7.579148 3.403121 33 H 6.622617 6.975897 7.502820 6.547042 2.730558 34 H 7.523267 8.075465 8.278544 7.356779 2.778426 35 C 7.369080 7.857219 8.192402 6.596938 4.293339 36 H 8.380779 8.809823 9.236598 7.618151 5.188688 37 H 7.590232 8.185418 8.307040 6.755643 4.569939 38 H 7.171212 7.700514 7.999051 6.522488 3.473614 39 C 6.748234 6.751739 7.627530 5.872005 6.565441 40 H 7.126308 7.183025 7.903546 6.164756 7.176421 41 H 7.662159 7.585859 8.582785 6.843335 7.268623 42 H 6.071616 5.940566 6.961141 5.259366 6.588869 21 22 23 24 25 21 C 0.000000 22 H 1.094022 0.000000 23 H 1.094978 1.766910 0.000000 24 C 2.467943 3.321062 2.562189 0.000000 25 H 3.297593 4.080612 3.590319 1.090907 0.000000 26 H 2.520550 3.563886 2.463602 1.093196 1.766141 27 C 3.270506 3.927013 2.944065 1.517132 2.171335 28 H 4.182737 4.941115 3.769697 2.143286 2.521062 29 H 3.769820 4.197119 3.608771 2.159150 2.489963 30 H 3.074183 3.638084 2.433868 2.178653 3.089662 31 C 1.521054 2.173404 2.183067 3.223619 3.835963 32 H 2.149128 2.503566 2.518417 4.166607 4.874954 33 H 2.169055 2.527358 3.090571 3.664493 4.023332 34 H 2.176657 3.088761 2.539887 3.019433 3.553111 35 C 5.320730 6.043818 5.931024 3.851729 2.917755 36 H 6.060956 6.815128 6.674645 4.752014 3.895636 37 H 5.699107 6.485007 6.149865 3.806508 2.793066 38 H 4.349841 5.143265 4.943289 3.074735 2.340847 39 C 7.709609 7.914862 8.587267 6.776268 5.862371 40 H 8.417571 8.661765 9.225582 7.227996 6.249308 41 H 8.309225 8.525829 9.228430 7.509108 6.608251 42 H 7.696358 7.749629 8.612227 6.995588 6.175414 26 27 28 29 30 26 H 0.000000 27 C 2.183225 0.000000 28 H 2.502207 1.094767 0.000000 29 H 3.084255 1.093408 1.768602 0.000000 30 H 2.562833 1.094931 1.770247 1.783544 0.000000 31 C 2.850870 4.371147 5.101914 5.006532 4.289884 32 H 3.712218 5.149776 5.874182 5.822730 4.872307 33 H 3.458696 4.959956 5.724012 5.447771 5.041501 34 H 2.328767 4.248423 4.773095 5.034854 4.273469 35 C 3.955646 5.070219 5.179954 5.286813 5.979196 36 H 4.667287 6.016331 6.057809 6.320039 6.884481 37 H 3.951121 4.782231 4.685428 4.978126 5.772255 38 H 3.022277 4.443344 4.644947 4.821641 5.238724 39 C 7.341690 7.742267 8.122747 7.405005 8.654581 40 H 7.838054 8.054695 8.332178 7.647030 9.026783 41 H 7.966423 8.585345 8.957400 8.331284 9.479426 42 H 7.652844 7.898463 8.395497 7.464533 8.745932 31 32 33 34 35 31 C 0.000000 32 H 1.095143 0.000000 33 H 1.093717 1.779096 0.000000 34 H 1.093527 1.769088 1.769948 0.000000 35 C 5.101999 6.144307 4.762056 4.639909 0.000000 36 H 5.600890 6.570688 5.205399 5.037125 1.100555 37 H 5.664310 6.717001 5.497433 5.121988 1.100776 38 H 4.047307 5.080029 3.796177 3.540974 1.102131 39 C 7.734544 8.724687 6.996611 7.772199 4.115563 40 H 8.540467 9.566303 7.878498 8.519595 4.541138 41 H 8.152816 9.096954 7.335448 8.161682 4.522411 42 H 7.825713 8.775797 7.051918 8.013191 4.843187 36 37 38 39 40 36 H 0.000000 37 H 1.758258 0.000000 38 H 1.745598 1.765454 0.000000 39 C 4.420564 4.604719 4.879768 0.000000 40 H 4.853051 4.795161 5.426082 1.099434 0.000000 41 H 4.575718 5.124910 5.295241 1.099294 1.762346 42 H 5.269175 5.367735 5.459207 1.100300 1.759457 41 42 41 H 0.000000 42 H 1.759689 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3327425 0.2535076 0.2176427 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 974.2275248679 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8729 LenP2D= 23531. 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= 0.007001 -0.001157 0.007140 Rot= 1.000000 0.000108 0.000487 0.000182 Ang= 0.06 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.972537465 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8729 LenP2D= 23531. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.001205345 -0.000038202 0.001678620 2 12 0.000436179 0.000420516 0.000065925 3 17 -0.000066471 0.000115355 -0.000107804 4 17 0.000032028 0.000044050 -0.000306551 5 8 -0.000447082 -0.000539837 -0.000282995 6 6 -0.000075222 -0.000147141 -0.000316522 7 1 -0.000021496 0.000007820 0.000032616 8 1 -0.000035659 0.000082722 -0.000049688 9 6 0.000085348 -0.000005209 0.000014966 10 1 -0.000023489 0.000013201 0.000026849 11 1 -0.000045453 0.000005302 0.000013357 12 1 0.000001531 0.000013769 0.000004460 13 6 -0.000132293 0.000118444 0.000272089 14 1 -0.000037251 0.000050018 -0.000042547 15 1 0.000073049 -0.000085122 -0.000026121 16 6 0.000013792 0.000041791 -0.000007694 17 1 0.000009410 -0.000032244 -0.000045638 18 1 -0.000044080 -0.000029156 0.000006131 19 1 0.000003044 0.000009684 0.000032445 20 8 0.001054074 0.000410652 -0.001198126 21 6 0.000064378 -0.000005402 0.000284937 22 1 0.000045536 0.000002315 0.000016947 23 1 -0.000023433 -0.000030178 -0.000002950 24 6 -0.000753937 0.000112909 0.000307532 25 1 -0.000099989 -0.000200567 -0.000107567 26 1 -0.000078809 0.000072731 -0.000052987 27 6 0.000088103 0.000045812 -0.000131978 28 1 -0.000017517 0.000025554 -0.000026207 29 1 -0.000010740 -0.000025100 0.000015135 30 1 0.000025359 -0.000007364 -0.000050792 31 6 0.000123365 -0.000068147 0.000021384 32 1 0.000011432 0.000015979 0.000034538 33 1 -0.000098609 -0.000011018 -0.000020015 34 1 -0.000028715 0.000055028 -0.000033499 35 6 -0.001258139 -0.001061224 0.000046368 36 1 0.000243641 0.000212397 -0.000299936 37 1 0.000050849 0.000173580 0.000361725 38 1 0.000437930 -0.000298373 -0.000141005 39 6 -0.001750395 0.001180925 -0.000121977 40 1 0.000078116 -0.000103995 0.000219592 41 1 0.000073298 -0.000107574 -0.000136446 42 1 0.000892970 -0.000434700 0.000053428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750395 RMS 0.000379910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269381 RMS 0.000231336 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.30D-04 DEPred=-9.07D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 1.3203D+00 2.6529D-01 Trust test= 1.43D+00 RLast= 8.84D-02 DXMaxT set to 7.85D-01 ITU= 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00477 0.00493 0.00498 0.00530 0.00549 Eigenvalues --- 0.00766 0.00774 0.00820 0.00861 0.00945 Eigenvalues --- 0.01027 0.01357 0.01502 0.01559 0.01829 Eigenvalues --- 0.02096 0.02592 0.04215 0.04259 0.04305 Eigenvalues --- 0.04388 0.04747 0.05263 0.05299 0.05312 Eigenvalues --- 0.05339 0.05373 0.05482 0.05519 0.05548 Eigenvalues --- 0.05565 0.05606 0.05661 0.05766 0.05831 Eigenvalues --- 0.05844 0.05883 0.06050 0.07036 0.07604 Eigenvalues --- 0.09030 0.09405 0.09498 0.09542 0.09643 Eigenvalues --- 0.09665 0.09794 0.10834 0.11134 0.12288 Eigenvalues --- 0.12714 0.12775 0.12841 0.12893 0.14567 Eigenvalues --- 0.14757 0.15836 0.15967 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16020 0.16034 0.16084 0.16135 0.16255 Eigenvalues --- 0.16490 0.17215 0.21706 0.21981 0.21994 Eigenvalues --- 0.22035 0.22485 0.23635 0.24053 0.24285 Eigenvalues --- 0.25830 0.30305 0.30328 0.30486 0.30726 Eigenvalues --- 0.34187 0.34194 0.34197 0.34244 0.34261 Eigenvalues --- 0.34263 0.34269 0.34279 0.34318 0.34346 Eigenvalues --- 0.34356 0.34366 0.34372 0.34380 0.34401 Eigenvalues --- 0.34409 0.34426 0.34450 0.34588 0.34898 Eigenvalues --- 0.35933 0.36583 0.36707 0.37225 0.37230 Eigenvalues --- 0.37232 0.37322 0.37408 0.37491 0.42314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.17329499D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.64838 -1.61777 -0.41081 0.38021 Iteration 1 RMS(Cart)= 0.05081446 RMS(Int)= 0.00046691 Iteration 2 RMS(Cart)= 0.00091050 RMS(Int)= 0.00010128 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40643 -0.00019 -0.00821 0.00588 -0.00227 4.40417 R2 4.42237 -0.00036 -0.01104 0.00179 -0.00919 4.41318 R3 3.83192 0.00083 0.00867 0.00241 0.01108 3.84301 R4 3.81272 0.00038 0.00255 0.00116 0.00371 3.81642 R5 5.64292 -0.00027 0.00295 0.00379 0.00671 5.64963 R6 5.66996 -0.00040 -0.00161 0.00269 0.00102 5.67099 R7 4.03875 -0.00106 -0.01365 0.00379 -0.00986 4.02889 R8 4.00251 -0.00072 -0.00446 -0.00186 -0.00632 3.99620 R9 2.76739 -0.00015 0.00177 -0.00147 0.00030 2.76769 R10 2.76037 -0.00009 0.00076 -0.00059 0.00017 2.76054 R11 2.06653 -0.00001 -0.00019 0.00004 -0.00014 2.06639 R12 2.06360 -0.00008 -0.00060 0.00027 -0.00033 2.06327 R13 2.87041 0.00001 -0.00015 0.00006 -0.00008 2.87033 R14 2.06805 0.00001 0.00000 -0.00002 -0.00003 2.06803 R15 2.06872 0.00002 0.00016 -0.00001 0.00015 2.06887 R16 2.06733 0.00001 -0.00004 0.00004 0.00000 2.06733 R17 2.06851 0.00003 -0.00020 0.00014 -0.00006 2.06845 R18 2.06717 -0.00004 -0.00019 -0.00013 -0.00033 2.06684 R19 2.87243 0.00001 -0.00048 0.00044 -0.00004 2.87239 R20 2.06693 0.00000 0.00000 -0.00002 -0.00001 2.06691 R21 2.06937 0.00002 0.00014 0.00002 0.00016 2.06953 R22 2.06564 0.00000 -0.00017 0.00003 -0.00014 2.06549 R23 2.74693 0.00012 0.00162 0.00003 0.00165 2.74858 R24 2.77873 -0.00052 -0.00187 -0.00142 -0.00329 2.77544 R25 2.06740 -0.00003 -0.00044 0.00012 -0.00032 2.06708 R26 2.06921 -0.00002 -0.00025 0.00007 -0.00018 2.06902 R27 2.87438 0.00002 -0.00022 0.00019 -0.00004 2.87434 R28 2.06152 0.00003 0.00051 -0.00081 -0.00030 2.06121 R29 2.06584 0.00001 -0.00024 0.00010 -0.00013 2.06571 R30 2.86696 0.00013 0.00004 0.00088 0.00091 2.86788 R31 2.06881 0.00002 -0.00020 0.00022 0.00002 2.06883 R32 2.06624 0.00000 -0.00022 0.00021 -0.00001 2.06623 R33 2.06912 -0.00003 0.00019 -0.00022 -0.00003 2.06909 R34 2.06952 0.00002 0.00014 0.00000 0.00014 2.06966 R35 2.06682 -0.00002 0.00000 -0.00009 -0.00009 2.06673 R36 2.06647 0.00001 0.00009 -0.00015 -0.00006 2.06641 R37 2.07975 0.00001 0.00132 -0.00112 0.00021 2.07996 R38 2.08017 -0.00023 0.00040 -0.00033 0.00007 2.08023 R39 2.08273 -0.00055 0.00036 -0.00091 -0.00055 2.08218 R40 2.07763 -0.00010 0.00007 -0.00014 -0.00007 2.07756 R41 2.07736 -0.00005 -0.00005 0.00002 -0.00003 2.07733 R42 2.07926 -0.00043 0.00209 -0.00127 0.00082 2.08008 A1 1.91689 0.00041 0.01606 0.00408 0.02019 1.93708 A2 2.00019 -0.00040 -0.00830 -0.00455 -0.01320 1.98699 A3 1.88332 -0.00057 -0.00959 -0.00284 -0.01262 1.87071 A4 1.85868 0.00000 -0.00114 0.00001 -0.00080 1.85789 A5 2.00970 0.00038 0.00965 0.00558 0.01590 2.02561 A6 1.79586 0.00017 -0.00923 -0.00270 -0.01197 1.78389 A7 1.38539 0.00024 0.00536 0.00287 0.00839 1.39379 A8 1.67170 -0.00028 -0.00599 -0.00462 -0.01058 1.66112 A9 1.85745 -0.00013 0.00027 0.00062 0.00088 1.85832 A10 1.67764 -0.00046 -0.01488 -0.00678 -0.02169 1.65595 A11 1.86109 0.00004 0.00757 0.00217 0.00978 1.87087 A12 2.62771 0.00049 0.00716 0.00494 0.01209 2.63979 A13 1.44906 -0.00037 -0.01219 -0.00619 -0.01846 1.43060 A14 1.44111 -0.00031 -0.01074 -0.00531 -0.01617 1.42494 A15 2.12416 0.00035 0.00305 0.00053 0.00358 2.12774 A16 2.10367 -0.00009 0.00159 -0.00109 0.00049 2.10416 A17 2.00889 -0.00024 -0.00348 0.00123 -0.00225 2.00664 A18 1.88441 0.00003 -0.00061 0.00112 0.00051 1.88492 A19 1.83758 -0.00004 0.00038 -0.00182 -0.00144 1.83614 A20 1.94599 0.00001 0.00094 0.00009 0.00103 1.94702 A21 1.89176 0.00002 -0.00013 0.00051 0.00038 1.89214 A22 1.95395 -0.00001 -0.00020 0.00065 0.00045 1.95440 A23 1.94512 -0.00002 -0.00036 -0.00064 -0.00100 1.94412 A24 1.95922 0.00004 0.00087 -0.00015 0.00072 1.95994 A25 1.90536 0.00004 -0.00019 0.00001 -0.00018 1.90518 A26 1.93678 -0.00001 0.00054 -0.00008 0.00046 1.93724 A27 1.88066 -0.00004 -0.00087 0.00003 -0.00085 1.87982 A28 1.89838 -0.00002 -0.00011 -0.00001 -0.00012 1.89826 A29 1.88100 -0.00001 -0.00033 0.00023 -0.00010 1.88089 A30 1.87944 0.00001 -0.00021 0.00114 0.00093 1.88037 A31 1.83476 -0.00002 -0.00011 -0.00103 -0.00114 1.83361 A32 1.96503 0.00008 0.00028 0.00065 0.00093 1.96596 A33 1.87968 0.00002 0.00073 -0.00033 0.00040 1.88008 A34 1.95813 -0.00001 -0.00002 0.00054 0.00052 1.95865 A35 1.94037 -0.00009 -0.00064 -0.00105 -0.00169 1.93868 A36 1.95290 0.00009 0.00107 0.00025 0.00132 1.95422 A37 1.90195 -0.00001 -0.00041 0.00015 -0.00026 1.90169 A38 1.93532 -0.00005 -0.00022 -0.00027 -0.00049 1.93482 A39 1.87875 -0.00005 -0.00076 -0.00015 -0.00091 1.87784 A40 1.90111 -0.00002 0.00007 0.00009 0.00015 1.90127 A41 1.89202 0.00003 0.00022 -0.00007 0.00015 1.89217 A42 2.15328 -0.00067 -0.00601 -0.00400 -0.01004 2.14324 A43 2.09120 0.00079 0.01039 0.00370 0.01411 2.10531 A44 2.00943 -0.00011 -0.00173 0.00075 -0.00098 2.00845 A45 1.83752 0.00002 0.00095 -0.00147 -0.00052 1.83701 A46 1.88275 0.00002 -0.00004 0.00055 0.00051 1.88326 A47 1.95845 -0.00006 -0.00214 0.00092 -0.00123 1.95722 A48 1.87871 -0.00001 0.00042 -0.00015 0.00027 1.87898 A49 1.94392 -0.00002 0.00051 -0.00073 -0.00022 1.94370 A50 1.95651 0.00005 0.00041 0.00075 0.00115 1.95766 A51 1.85041 -0.00017 0.00139 -0.00488 -0.00349 1.84692 A52 1.87771 -0.00003 -0.00154 0.00260 0.00106 1.87877 A53 1.93406 0.00028 0.00047 0.00118 0.00164 1.93571 A54 1.88365 0.00014 0.00361 -0.00084 0.00277 1.88642 A55 1.94922 -0.00012 -0.00260 0.00064 -0.00196 1.94725 A56 1.96360 -0.00010 -0.00108 0.00099 -0.00009 1.96351 A57 1.90623 0.00004 0.00018 0.00005 0.00023 1.90646 A58 1.92950 -0.00005 -0.00130 0.00055 -0.00076 1.92874 A59 1.95523 0.00006 0.00113 0.00003 0.00116 1.95639 A60 1.88236 0.00001 0.00037 -0.00022 0.00014 1.88250 A61 1.88301 -0.00005 -0.00072 -0.00005 -0.00077 1.88224 A62 1.90553 -0.00001 0.00034 -0.00038 -0.00004 1.90549 A63 1.90914 0.00006 0.00066 0.00006 0.00072 1.90985 A64 1.93816 -0.00007 -0.00065 -0.00034 -0.00098 1.93717 A65 1.94902 -0.00003 -0.00017 -0.00008 -0.00024 1.94878 A66 1.89787 -0.00002 -0.00068 -0.00031 -0.00099 1.89688 A67 1.88249 -0.00002 -0.00067 0.00033 -0.00033 1.88216 A68 1.88562 0.00008 0.00148 0.00035 0.00183 1.88745 A69 1.92860 0.00026 0.00490 0.00152 0.00647 1.93507 A70 1.97179 0.00036 0.00570 0.00200 0.00776 1.97955 A71 2.01175 -0.00006 -0.00929 -0.00143 -0.01066 2.00109 A72 1.85035 -0.00042 -0.00216 -0.00129 -0.00342 1.84693 A73 1.82975 -0.00005 0.00230 -0.00171 0.00064 1.83039 A74 1.85933 -0.00015 -0.00172 0.00062 -0.00104 1.85830 A75 1.97110 -0.00004 0.00314 -0.00077 0.00266 1.97376 A76 1.97652 -0.00007 0.00363 -0.00039 0.00344 1.97996 A77 1.93934 0.00127 0.00032 0.00347 0.00385 1.94319 A78 1.85970 -0.00020 0.00006 -0.00222 -0.00177 1.85793 A79 1.85409 -0.00053 -0.00452 -0.00012 -0.00451 1.84958 A80 1.85461 -0.00055 -0.00463 -0.00011 -0.00478 1.84984 D1 -0.34899 -0.00010 -0.00435 -0.00906 -0.01356 -0.36255 D2 -2.44001 -0.00013 -0.00941 -0.00898 -0.01825 -2.45827 D3 1.85441 0.00025 0.01299 -0.00130 0.01129 1.86571 D4 0.34762 0.00011 0.00459 0.00907 0.01381 0.36143 D5 2.52290 -0.00013 0.00338 0.00599 0.00945 2.53235 D6 -1.78219 0.00027 -0.00291 0.00562 0.00261 -1.77958 D7 2.14840 0.00023 0.00596 -0.00240 0.00349 2.15190 D8 -0.65458 0.00023 0.00246 -0.00499 -0.00261 -0.65720 D9 0.02525 -0.00004 -0.00833 -0.00471 -0.01315 0.01209 D10 -2.77774 -0.00004 -0.01184 -0.00730 -0.01926 -2.79700 D11 -2.09527 -0.00055 -0.01549 -0.00973 -0.02501 -2.12028 D12 1.38493 -0.00055 -0.01899 -0.01232 -0.03112 1.35381 D13 3.02776 -0.00009 0.00418 0.00752 0.01177 3.03953 D14 -0.38418 -0.00008 0.01635 0.00972 0.02615 -0.35804 D15 -1.10764 0.00026 0.02490 0.01451 0.03949 -1.06815 D16 1.76361 0.00027 0.03708 0.01670 0.05386 1.81747 D17 0.90682 0.00055 0.02314 0.01548 0.03845 0.94527 D18 -2.50512 0.00056 0.03531 0.01767 0.05283 -2.45229 D19 0.25812 0.00002 0.00095 0.00603 0.00674 0.26487 D20 -1.40286 0.00042 0.01453 0.01188 0.02631 -1.37655 D21 2.07988 0.00014 0.01023 0.00896 0.01905 2.09893 D22 -0.25744 -0.00003 -0.00110 -0.00624 -0.00710 -0.26453 D23 1.39642 -0.00021 -0.00393 -0.00947 -0.01338 1.38304 D24 -2.07493 0.00005 -0.00189 -0.00738 -0.00917 -2.08410 D25 -3.10436 0.00022 0.02231 0.00951 0.03156 -3.07279 D26 -1.03464 0.00010 0.02689 0.01023 0.03687 -0.99777 D27 1.10879 0.00013 0.02194 0.01158 0.03326 1.14206 D28 1.78443 0.00005 0.01783 0.00760 0.02570 1.81014 D29 -2.42903 -0.00008 0.02241 0.00832 0.03101 -2.39802 D30 -0.28560 -0.00004 0.01747 0.00967 0.02741 -0.25820 D31 -0.67409 0.00013 0.02172 0.00920 0.03089 -0.64320 D32 1.39563 0.00000 0.02630 0.00992 0.03620 1.43183 D33 -2.74413 0.00004 0.02135 0.01127 0.03260 -2.71153 D34 1.28164 0.00008 -0.00266 0.00254 -0.00016 1.28148 D35 -2.88570 -0.00026 0.00362 -0.00128 0.00213 -2.88357 D36 -0.79984 -0.00011 0.00037 0.00079 0.00110 -0.79874 D37 2.73968 0.00031 0.00517 0.00637 0.01172 2.75140 D38 -1.42766 -0.00003 0.01145 0.00254 0.01401 -1.41365 D39 0.65820 0.00012 0.00820 0.00461 0.01298 0.67117 D40 -1.11607 0.00017 -0.00178 0.00347 0.00173 -1.11434 D41 0.99977 -0.00017 0.00451 -0.00036 0.00402 1.00380 D42 3.08563 -0.00002 0.00125 0.00171 0.00299 3.08862 D43 -2.17279 -0.00003 0.00300 -0.00233 0.00067 -2.17212 D44 -0.15477 -0.00001 0.00276 -0.00212 0.00063 -0.15414 D45 1.95707 -0.00005 0.00307 -0.00397 -0.00090 1.95617 D46 0.64734 0.00000 0.00717 -0.00029 0.00689 0.65423 D47 2.66536 0.00002 0.00692 -0.00008 0.00684 2.67221 D48 -1.50598 -0.00002 0.00724 -0.00193 0.00531 -1.50068 D49 -2.71158 0.00009 0.00920 0.00125 0.01045 -2.70113 D50 -0.71099 0.00011 0.00989 0.00089 0.01078 -0.70021 D51 1.40397 0.00004 0.00920 -0.00069 0.00850 1.41247 D52 0.74738 -0.00002 0.00478 -0.00108 0.00371 0.75109 D53 2.74798 0.00000 0.00547 -0.00144 0.00403 2.75201 D54 -1.42025 -0.00007 0.00477 -0.00302 0.00175 -1.41850 D55 1.05123 0.00003 -0.00609 0.00223 -0.00386 1.04737 D56 3.13535 0.00002 -0.00676 0.00218 -0.00458 3.13077 D57 -1.07716 0.00003 -0.00696 0.00241 -0.00454 -1.08170 D58 -1.06202 -0.00001 -0.00583 0.00028 -0.00555 -1.06757 D59 1.02210 -0.00002 -0.00650 0.00022 -0.00628 1.01582 D60 3.09277 -0.00001 -0.00669 0.00045 -0.00624 3.08653 D61 3.09906 -0.00003 -0.00525 -0.00039 -0.00564 3.09342 D62 -1.10001 -0.00003 -0.00592 -0.00045 -0.00637 -1.10638 D63 0.97067 -0.00002 -0.00611 -0.00021 -0.00633 0.96434 D64 1.08902 0.00004 -0.00120 0.00149 0.00029 1.08931 D65 -3.11861 0.00003 -0.00175 0.00156 -0.00019 -3.11881 D66 -1.03740 0.00003 -0.00188 0.00140 -0.00048 -1.03788 D67 -1.03453 -0.00003 -0.00112 -0.00088 -0.00200 -1.03653 D68 1.04102 -0.00004 -0.00167 -0.00081 -0.00248 1.03854 D69 3.12223 -0.00004 -0.00179 -0.00098 -0.00277 3.11947 D70 -3.14065 0.00000 -0.00159 -0.00009 -0.00168 3.14085 D71 -1.06509 -0.00001 -0.00214 -0.00002 -0.00217 -1.06726 D72 1.01612 0.00000 -0.00226 -0.00019 -0.00245 1.01367 D73 -0.69784 0.00009 0.01002 -0.00070 0.00927 -0.68857 D74 -2.70013 0.00007 0.00910 -0.00007 0.00898 -2.69115 D75 1.41950 0.00004 0.01004 -0.00202 0.00797 1.42747 D76 2.70257 -0.00006 -0.00341 -0.00327 -0.00662 2.69594 D77 0.70028 -0.00007 -0.00433 -0.00263 -0.00691 0.69337 D78 -1.46327 -0.00010 -0.00340 -0.00458 -0.00793 -1.47120 D79 -0.31252 0.00009 -0.00335 -0.00597 -0.00938 -0.32190 D80 -2.32440 0.00002 -0.00745 -0.00385 -0.01135 -2.33575 D81 1.80556 -0.00001 -0.00538 -0.00755 -0.01298 1.79258 D82 2.58016 0.00000 0.00701 -0.00471 0.00235 2.58251 D83 0.56829 -0.00007 0.00291 -0.00259 0.00037 0.56866 D84 -1.58494 -0.00010 0.00498 -0.00630 -0.00126 -1.58620 D85 -3.10310 0.00002 -0.00122 -0.00087 -0.00209 -3.10519 D86 -1.00831 -0.00001 -0.00205 -0.00143 -0.00348 -1.01179 D87 1.09760 0.00002 -0.00072 -0.00127 -0.00199 1.09561 D88 -1.04802 -0.00001 -0.00109 -0.00261 -0.00370 -1.05172 D89 1.04677 -0.00004 -0.00191 -0.00317 -0.00508 1.04168 D90 -3.13051 0.00000 -0.00058 -0.00301 -0.00360 -3.13411 D91 1.05822 0.00000 0.00009 -0.00280 -0.00271 1.05551 D92 -3.13017 -0.00003 -0.00073 -0.00336 -0.00409 -3.13427 D93 -1.02426 0.00001 0.00059 -0.00320 -0.00261 -1.02687 D94 3.11942 0.00007 -0.00171 0.00334 0.00163 3.12106 D95 -1.09526 0.00007 -0.00193 0.00343 0.00149 -1.09377 D96 1.03431 0.00006 -0.00164 0.00335 0.00171 1.03602 D97 -1.10495 -0.00005 -0.00133 -0.00160 -0.00293 -1.10788 D98 0.96355 -0.00004 -0.00156 -0.00151 -0.00307 0.96048 D99 3.09312 -0.00005 -0.00126 -0.00159 -0.00285 3.09027 D100 1.01651 -0.00002 0.00068 -0.00150 -0.00083 1.01568 D101 3.08501 -0.00002 0.00045 -0.00142 -0.00097 3.08404 D102 -1.06860 -0.00002 0.00075 -0.00150 -0.00075 -1.06935 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.198243 0.001800 NO RMS Displacement 0.050962 0.001200 NO Predicted change in Energy=-9.585643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.643877 -0.270004 -0.062241 2 12 0 2.749934 -1.139131 0.323897 3 17 0 0.724222 -0.854152 -1.856315 4 17 0 0.229013 -1.070404 1.950543 5 8 0 -2.536824 -1.000384 -0.199894 6 6 0 -3.119817 -1.842327 0.847146 7 1 0 -3.454925 -2.774338 0.383718 8 1 0 -2.293878 -2.071064 1.523613 9 6 0 -4.248583 -1.129971 1.572081 10 1 0 -5.063947 -0.850465 0.897792 11 1 0 -4.661938 -1.796328 2.336077 12 1 0 -3.884371 -0.229794 2.075893 13 6 0 -3.216782 -1.062741 -1.491309 14 1 0 -4.294617 -1.038027 -1.302207 15 1 0 -2.946613 -0.132904 -1.999880 16 6 0 -2.804695 -2.274182 -2.311676 17 1 0 -3.067619 -3.212893 -1.815681 18 1 0 -3.330117 -2.248873 -3.272216 19 1 0 -1.729158 -2.264920 -2.506128 20 8 0 -0.946733 1.723955 -0.167348 21 6 0 -1.856605 2.430559 0.720559 22 1 0 -2.720742 1.769337 0.832642 23 1 0 -2.195257 3.335141 0.204994 24 6 0 -0.028117 2.581194 -0.927856 25 1 0 0.885512 1.999038 -1.054772 26 1 0 0.206261 3.449259 -0.306204 27 6 0 -0.632008 2.970232 -2.264687 28 1 0 0.064880 3.624388 -2.798507 29 1 0 -0.799299 2.083447 -2.882062 30 1 0 -1.577043 3.510723 -2.147987 31 6 0 -1.218632 2.741554 2.065856 32 1 0 -1.951464 3.238684 2.710312 33 1 0 -0.881077 1.826315 2.560327 34 1 0 -0.358559 3.408503 1.960074 35 6 0 3.137031 0.949936 0.501002 36 1 0 3.940688 1.139511 1.228780 37 1 0 3.468608 1.414813 -0.440132 38 1 0 2.283387 1.546702 0.860466 39 6 0 3.406665 -3.148631 0.273379 40 1 0 4.065947 -3.365428 -0.579276 41 1 0 3.955367 -3.452242 1.176241 42 1 0 2.558754 -3.844989 0.185385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.524547 0.000000 3 Cl 2.330585 2.989657 0.000000 4 Cl 2.335354 3.000956 3.845018 0.000000 5 O 2.033631 5.314454 3.660538 3.504161 0.000000 6 C 3.070743 5.934833 4.802273 3.609434 1.464597 7 H 3.791117 6.416990 5.115675 4.350832 2.080968 8 H 2.912259 5.267622 4.691877 2.747466 2.043491 9 C 4.050242 7.108958 6.046384 4.493957 2.467145 10 H 4.560222 7.840243 6.409993 5.401119 2.759301 11 H 4.922034 7.708218 6.890179 4.959537 3.403056 12 H 3.882529 6.921732 6.090255 4.200270 2.754795 13 C 3.048034 6.237187 3.963363 4.870309 1.460815 14 H 3.931321 7.230500 5.052681 5.571774 2.075174 15 H 3.012613 6.234026 3.743773 5.154547 2.039705 16 C 3.707536 6.252078 3.831069 5.368331 2.480713 17 H 4.196389 6.536222 4.465799 5.444492 2.790647 18 H 4.629876 7.150564 4.515272 6.429106 3.409868 19 H 3.336183 5.416522 2.903721 5.012307 2.751380 20 O 2.019564 4.701481 3.505900 3.698146 3.154595 21 C 3.062111 5.841252 4.908184 4.256689 3.616808 22 H 3.045176 6.216615 5.097153 4.244395 2.961640 23 H 3.933861 6.669945 5.506590 5.322862 4.367766 24 C 3.042659 4.808874 3.637259 4.656765 4.432972 25 H 2.910790 3.901910 2.968027 4.345617 4.630306 26 H 3.822979 5.283997 4.603312 5.051809 5.228302 27 C 3.917913 5.918206 4.078240 5.902225 4.863896 28 H 4.812045 6.296827 4.623827 6.679932 5.908483 29 H 3.676177 5.767169 3.464501 5.861593 4.441062 30 H 4.417581 6.815723 4.942977 6.406755 5.006628 31 C 3.732106 5.817530 5.664557 4.079215 4.568736 32 H 4.659155 6.852983 6.690642 4.888760 5.175098 33 H 3.365810 5.194201 5.410048 3.161505 4.283753 34 H 4.207442 5.746371 5.823012 4.517293 5.371087 35 C 4.012575 2.131997 3.825354 3.826161 6.040500 36 H 4.967062 2.725605 4.882435 4.379634 6.969823 37 H 4.460262 2.760954 3.832158 4.731449 6.477354 38 H 3.566607 2.778358 3.946644 3.501138 5.553958 39 C 4.980565 2.114696 4.122589 4.150829 6.337510 40 H 5.659631 2.739346 4.370866 5.137040 7.023814 41 H 5.728309 2.744092 5.136805 4.489811 7.074878 42 H 4.806109 2.716137 4.059453 4.030111 5.848516 6 7 8 9 10 6 C 0.000000 7 H 1.093484 0.000000 8 H 1.091835 1.772565 0.000000 9 C 1.518912 2.178541 2.169995 0.000000 10 H 2.183117 2.560177 3.091084 1.094353 0.000000 11 H 2.144101 2.495012 2.518589 1.094799 1.767748 12 H 2.166709 3.085869 2.494986 1.093982 1.778920 13 C 2.466886 2.549903 3.310320 3.233185 3.027355 14 H 2.578134 2.561680 3.613223 2.876127 2.338171 15 H 3.325310 3.594036 4.074007 3.930416 3.659850 16 C 3.203741 2.817465 3.874485 4.298558 4.175149 17 H 2.995301 2.275895 3.612940 4.148515 4.114527 18 H 4.144713 3.695612 4.909723 5.055960 4.727650 19 H 3.654718 3.404261 4.073733 4.926195 4.970731 20 O 4.297658 5.179705 4.367644 4.698162 4.971279 21 C 4.457497 5.455185 4.593550 4.373102 4.591685 22 H 3.633675 4.624450 3.925345 3.359622 3.515426 23 H 5.298429 6.240549 5.565567 5.101206 5.121392 24 C 5.681266 6.491915 5.725982 6.150997 6.361514 25 H 5.866519 6.610127 5.772549 6.561249 6.879553 26 H 6.355619 7.253512 6.330315 6.659050 6.907411 27 C 6.247674 6.926977 6.521326 6.679227 6.651397 28 H 7.301921 7.966134 7.528787 7.766076 7.745438 29 H 5.890968 6.427733 6.237283 6.485600 6.409552 30 H 6.325039 7.031213 6.719437 6.520128 6.360442 31 C 5.109963 6.185116 4.960995 4.940964 5.390122 32 H 5.536525 6.620413 5.451507 5.065321 5.449213 33 H 4.626649 5.703361 4.273212 4.588720 5.236943 34 H 6.036089 7.092242 5.827659 5.990039 6.434899 35 C 6.860371 7.572177 6.298169 7.747291 8.405648 36 H 7.673834 8.409961 7.018869 8.504856 9.227839 37 H 7.461460 8.134066 7.015260 8.371378 8.928943 38 H 6.378112 7.199091 5.871912 7.094901 7.728592 39 C 6.680614 6.872678 5.934680 8.022745 8.799019 40 H 7.482628 7.605279 6.822382 8.874515 9.584453 41 H 7.263494 7.483320 6.409476 8.535480 9.391209 42 H 6.057619 6.111462 5.337200 7.458826 8.220722 11 12 13 14 15 11 H 0.000000 12 H 1.768146 0.000000 13 C 4.156382 3.723493 0.000000 14 H 3.734576 3.497586 1.094577 0.000000 15 H 4.950742 4.183384 1.093724 1.767232 0.000000 16 C 5.027853 4.959434 1.520002 2.183340 2.168508 17 H 4.667506 4.970947 2.179592 2.549357 3.087864 18 H 5.781997 5.743357 2.142751 2.505462 2.498647 19 H 5.680469 5.457252 2.165206 3.088085 2.506786 20 O 5.697568 4.180787 3.830362 4.486065 3.287191 21 C 5.324131 3.609188 4.352652 4.697507 3.893617 22 H 4.329264 2.626067 3.696954 3.862119 3.419462 23 H 6.079310 4.366020 4.823104 5.079722 4.177721 24 C 7.161582 5.638692 4.874764 5.607310 4.127128 25 H 7.528405 6.125401 5.137497 6.009886 4.485933 26 H 7.628709 5.995255 5.786177 6.433169 5.063699 27 C 7.754191 6.297512 4.852221 5.514274 3.880332 28 H 8.836908 7.362817 5.869178 6.556084 4.880998 29 H 7.563175 6.280928 4.204393 4.945381 3.209582 30 H 7.601855 6.095603 4.902707 5.365788 3.895340 31 C 5.702784 3.991887 5.578412 5.923746 5.270544 32 H 5.730451 4.021064 6.144665 6.315136 5.877401 33 H 5.241063 3.671788 5.497082 5.897108 5.375915 34 H 6.763928 5.067737 6.330363 6.775445 5.909384 35 C 8.469556 7.291922 6.956372 7.901453 6.666159 36 H 9.156989 7.989001 7.967319 8.886384 7.712212 37 H 9.171944 7.943640 7.206781 8.187018 6.781099 38 H 7.847983 6.532568 6.526247 7.391084 6.193187 39 C 8.437168 8.057783 7.164853 8.139218 7.390972 40 H 9.334739 8.949284 7.692355 8.708528 7.851327 41 H 8.851283 8.523792 8.016561 8.946137 8.291145 42 H 7.807745 7.626107 6.626389 7.553851 6.990281 16 17 18 19 20 16 C 0.000000 17 H 1.093764 0.000000 18 H 1.095146 1.766276 0.000000 19 H 1.093012 1.779564 1.774885 0.000000 20 O 4.902577 5.620288 5.577104 4.689692 0.000000 21 C 5.676963 6.304571 6.325391 5.698708 1.454488 22 H 5.122873 5.653014 5.776436 5.329715 2.036946 23 H 6.178151 6.908032 6.675336 6.239241 2.072046 24 C 5.761858 6.602897 6.303076 5.373016 1.468702 25 H 5.784276 6.585625 6.382268 5.208098 2.054340 26 H 6.770934 7.575030 7.332933 6.421632 2.079747 27 C 5.676853 6.660695 5.961038 5.354331 2.459896 28 H 6.577582 7.584650 6.800412 6.163441 3.399707 29 H 4.830723 5.859494 5.032520 4.462540 2.742379 30 H 5.915999 6.894872 6.124549 5.788735 2.740941 31 C 6.843682 7.344421 7.606427 6.799151 2.469137 32 H 7.506001 7.959477 8.234355 7.586193 3.403648 33 H 6.652126 7.023107 7.524859 6.567070 2.730384 34 H 7.518266 8.089389 8.259111 7.349369 2.776612 35 C 7.321899 7.822650 8.142085 6.561854 4.209860 36 H 8.347953 8.793665 9.198082 7.595186 5.116408 37 H 7.514365 8.125889 8.225932 6.695189 4.434548 38 H 7.109868 7.645180 7.937057 6.477881 3.394333 39 C 6.784406 6.803283 7.665836 5.906208 6.548924 40 H 7.169222 7.241528 7.949867 6.205411 7.155310 41 H 7.697521 7.637488 8.620623 6.876293 7.254573 42 H 6.121220 6.004989 7.012945 5.303495 6.589840 21 22 23 24 25 21 C 0.000000 22 H 1.093851 0.000000 23 H 1.094880 1.766867 0.000000 24 C 2.466442 3.317936 2.558962 0.000000 25 H 3.295029 4.076784 3.586547 1.090747 0.000000 26 H 2.519407 3.561805 2.457974 1.093125 1.767732 27 C 3.271480 3.924081 2.945545 1.517614 2.170249 28 H 4.183439 4.938234 3.770001 2.143884 2.521073 29 H 3.770578 4.193999 3.611835 2.159026 2.486906 30 H 3.077900 3.636567 2.439167 2.179889 3.089415 31 C 1.521036 2.173098 2.183792 3.225733 3.836284 32 H 2.149693 2.505277 2.518999 4.167473 4.874527 33 H 2.168297 2.524383 3.090505 3.669442 4.027358 34 H 2.176445 3.088345 2.541485 3.022213 3.552971 35 C 5.213142 5.924095 5.848942 3.836769 2.930936 36 H 5.961015 6.702854 6.596874 4.741407 3.909923 37 H 5.544081 6.328799 6.015249 3.718253 2.718729 38 H 4.235601 5.009157 4.866869 3.100213 2.413876 39 C 7.683056 7.876821 8.568869 6.787605 5.883766 40 H 8.388067 8.626615 9.204097 7.228083 6.254500 41 H 8.282150 8.482534 9.210975 7.529788 6.642130 42 H 7.691833 7.733866 8.611346 7.016198 6.204062 26 27 28 29 30 26 H 0.000000 27 C 2.183533 0.000000 28 H 2.502446 1.094777 0.000000 29 H 3.084094 1.093401 1.768696 0.000000 30 H 2.564394 1.094915 1.769748 1.783498 0.000000 31 C 2.856192 4.376074 5.107723 5.009075 4.298435 32 H 3.714766 5.153993 5.878903 5.825521 4.880293 33 H 3.468898 4.965012 5.731057 5.449073 5.048744 34 H 2.335958 4.256226 4.782259 5.039474 4.286177 35 C 3.935430 5.092768 5.241905 5.312689 5.983081 36 H 4.651565 6.038659 6.116824 6.344881 6.889888 37 H 3.847053 4.750093 4.693561 4.962371 5.724351 38 H 3.048818 4.504725 4.756746 4.878275 5.273622 39 C 7.355995 7.758425 8.153392 7.417654 8.662988 40 H 7.836562 8.065481 8.354104 7.659223 9.032477 41 H 7.992756 8.610004 9.000733 8.349882 9.494257 42 H 7.679970 7.913979 8.421081 7.472089 8.755337 31 32 33 34 35 31 C 0.000000 32 H 1.095219 0.000000 33 H 1.093667 1.778486 0.000000 34 H 1.093497 1.768910 1.771059 0.000000 35 C 4.962909 6.001016 4.599353 4.515815 0.000000 36 H 5.466793 6.427979 5.049172 4.915957 1.100665 37 H 5.478179 6.529088 5.300175 4.937914 1.100813 38 H 3.891629 4.921250 3.602992 3.413989 1.101840 39 C 7.700690 8.685965 6.954491 7.747120 4.113729 40 H 8.498161 9.520763 7.828432 8.480018 4.544476 41 H 8.119408 9.056076 7.291779 8.142123 4.528222 42 H 7.822235 8.769022 7.045315 8.017068 4.839971 36 37 38 39 40 36 H 0.000000 37 H 1.756109 0.000000 38 H 1.745882 1.764567 0.000000 39 C 4.425623 4.619303 4.863392 0.000000 40 H 4.855846 4.819428 5.420277 1.099398 0.000000 41 H 4.592078 5.151487 5.280594 1.099278 1.761138 42 H 5.276709 5.374441 5.440762 1.100731 1.756792 41 42 41 H 0.000000 42 H 1.756864 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3329412 0.2538803 0.2193800 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 975.7603330414 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8746 LenP2D= 23571. 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= 0.005435 -0.010670 0.016545 Rot= 0.999999 0.000264 0.001000 0.000551 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.972726764 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8746 LenP2D= 23571. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000180042 0.000502187 0.000800558 2 12 0.000667481 -0.000064797 -0.000027214 3 17 0.000314425 -0.000167768 0.000017079 4 17 0.000105247 -0.000214410 -0.000086077 5 8 -0.000547118 -0.000771393 -0.000083454 6 6 0.000418786 0.000198817 -0.000388178 7 1 -0.000067471 0.000009791 -0.000027090 8 1 -0.000001706 -0.000047271 0.000092729 9 6 -0.000056006 -0.000032247 0.000109179 10 1 -0.000002358 0.000003703 -0.000027551 11 1 0.000001937 0.000030264 0.000018867 12 1 0.000033984 0.000014828 -0.000039543 13 6 0.000284126 0.000375451 0.000237735 14 1 -0.000046959 0.000009204 0.000013019 15 1 -0.000047526 0.000015906 -0.000062473 16 6 -0.000033481 -0.000069234 -0.000052575 17 1 -0.000009828 -0.000023070 0.000047780 18 1 -0.000020063 0.000001032 0.000016838 19 1 0.000002800 -0.000015536 0.000032583 20 8 0.000185780 0.000615830 -0.000689702 21 6 0.000284595 -0.000279847 0.000293562 22 1 -0.000116166 -0.000001875 0.000018497 23 1 -0.000003983 0.000008929 -0.000020784 24 6 -0.000241808 -0.000310848 -0.000091403 25 1 0.000132312 0.000070750 -0.000004664 26 1 -0.000003653 0.000036628 0.000017038 27 6 0.000022555 0.000049646 0.000038545 28 1 0.000018373 -0.000011546 -0.000025592 29 1 -0.000005930 -0.000024448 -0.000014759 30 1 -0.000004141 -0.000033911 0.000036388 31 6 0.000009394 0.000034477 0.000008779 32 1 -0.000019141 -0.000012426 -0.000040798 33 1 -0.000021860 0.000010666 0.000003804 34 1 0.000033638 -0.000014132 -0.000031180 35 6 -0.000862043 -0.000049561 -0.000175647 36 1 0.000019195 0.000043808 -0.000134342 37 1 0.000069223 -0.000042919 0.000177065 38 1 0.000293731 0.000010994 -0.000013910 39 6 -0.001821298 -0.000101017 -0.000093047 40 1 0.000228178 0.000152787 0.000121939 41 1 0.000239332 0.000147880 -0.000013122 42 1 0.000747491 -0.000055322 0.000041120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821298 RMS 0.000274807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888690 RMS 0.000141260 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.89D-04 DEPred=-9.59D-05 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.3203D+00 5.1246D-01 Trust test= 1.97D+00 RLast= 1.71D-01 DXMaxT set to 7.85D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00494 0.00496 0.00519 0.00549 Eigenvalues --- 0.00765 0.00776 0.00804 0.00859 0.00942 Eigenvalues --- 0.00994 0.01341 0.01444 0.01535 0.01767 Eigenvalues --- 0.02026 0.02734 0.04233 0.04303 0.04377 Eigenvalues --- 0.04567 0.04623 0.05294 0.05304 0.05312 Eigenvalues --- 0.05334 0.05355 0.05454 0.05492 0.05515 Eigenvalues --- 0.05549 0.05566 0.05627 0.05742 0.05774 Eigenvalues --- 0.05830 0.05846 0.05883 0.07031 0.07511 Eigenvalues --- 0.09052 0.09283 0.09476 0.09516 0.09635 Eigenvalues --- 0.09670 0.09763 0.10922 0.11188 0.11742 Eigenvalues --- 0.12727 0.12775 0.12836 0.12892 0.13913 Eigenvalues --- 0.14654 0.15776 0.15878 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16022 0.16057 0.16062 0.16165 0.16194 Eigenvalues --- 0.16582 0.17404 0.21203 0.21992 0.22002 Eigenvalues --- 0.22069 0.22160 0.23624 0.24127 0.24420 Eigenvalues --- 0.25829 0.30302 0.30331 0.30486 0.30728 Eigenvalues --- 0.34188 0.34194 0.34198 0.34243 0.34260 Eigenvalues --- 0.34264 0.34269 0.34279 0.34318 0.34346 Eigenvalues --- 0.34359 0.34368 0.34376 0.34383 0.34405 Eigenvalues --- 0.34410 0.34427 0.34449 0.34603 0.34870 Eigenvalues --- 0.35834 0.36592 0.36788 0.37147 0.37230 Eigenvalues --- 0.37230 0.37330 0.37460 0.37709 0.41758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.61201626D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62195 -0.83758 0.10274 0.16031 -0.04743 Iteration 1 RMS(Cart)= 0.03903348 RMS(Int)= 0.00023178 Iteration 2 RMS(Cart)= 0.00048478 RMS(Int)= 0.00002808 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40417 0.00019 0.00058 0.00201 0.00256 4.40673 R2 4.41318 -0.00002 -0.00377 -0.00056 -0.00436 4.40882 R3 3.84301 0.00020 0.00588 0.00007 0.00596 3.84896 R4 3.81642 0.00012 0.00257 0.00006 0.00263 3.81905 R5 5.64963 -0.00027 -0.00647 0.00371 -0.00273 5.64691 R6 5.67099 -0.00017 -0.00940 0.00412 -0.00526 5.66573 R7 4.02889 -0.00014 -0.00628 0.00255 -0.00373 4.02516 R8 3.99620 -0.00033 -0.00471 -0.00025 -0.00496 3.99124 R9 2.76769 -0.00043 -0.00023 -0.00106 -0.00129 2.76640 R10 2.76054 -0.00024 -0.00009 -0.00062 -0.00070 2.75984 R11 2.06639 0.00003 -0.00009 0.00011 0.00002 2.06641 R12 2.06327 0.00006 -0.00009 0.00027 0.00018 2.06345 R13 2.87033 0.00003 -0.00003 0.00012 0.00009 2.87042 R14 2.06803 0.00002 -0.00001 0.00008 0.00008 2.06810 R15 2.06887 -0.00001 0.00009 -0.00007 0.00002 2.06889 R16 2.06733 0.00000 0.00001 -0.00001 -0.00001 2.06732 R17 2.06845 0.00005 0.00002 0.00010 0.00012 2.06857 R18 2.06684 0.00004 -0.00014 0.00015 0.00001 2.06685 R19 2.87239 0.00005 0.00005 0.00010 0.00014 2.87253 R20 2.06691 0.00003 0.00001 0.00013 0.00014 2.06706 R21 2.06953 0.00000 0.00008 0.00000 0.00007 2.06960 R22 2.06549 0.00000 -0.00005 -0.00004 -0.00009 2.06540 R23 2.74858 -0.00007 0.00074 -0.00008 0.00066 2.74925 R24 2.77544 -0.00017 -0.00181 -0.00020 -0.00201 2.77344 R25 2.06708 0.00010 -0.00007 0.00036 0.00029 2.06737 R26 2.06902 0.00001 -0.00009 0.00004 -0.00004 2.06898 R27 2.87434 -0.00003 0.00006 -0.00029 -0.00023 2.87411 R28 2.06121 0.00007 -0.00030 0.00015 -0.00015 2.06107 R29 2.06571 0.00004 -0.00011 0.00016 0.00005 2.06576 R30 2.86788 -0.00007 0.00064 -0.00066 -0.00003 2.86785 R31 2.06883 0.00002 0.00001 0.00003 0.00004 2.06887 R32 2.06623 0.00002 0.00002 0.00003 0.00005 2.06628 R33 2.06909 -0.00001 0.00001 0.00002 0.00003 2.06912 R34 2.06966 -0.00001 0.00010 -0.00011 -0.00001 2.06966 R35 2.06673 -0.00001 -0.00008 0.00005 -0.00003 2.06670 R36 2.06641 0.00001 -0.00006 0.00008 0.00002 2.06643 R37 2.07996 -0.00006 -0.00004 0.00013 0.00009 2.08005 R38 2.08023 -0.00015 -0.00012 0.00004 -0.00009 2.08015 R39 2.08218 -0.00022 -0.00099 0.00022 -0.00077 2.08141 R40 2.07756 0.00002 0.00008 0.00028 0.00036 2.07792 R41 2.07733 0.00006 0.00020 0.00030 0.00050 2.07783 R42 2.08008 -0.00054 -0.00042 -0.00052 -0.00094 2.07914 A1 1.93708 0.00003 0.00544 0.00137 0.00678 1.94386 A2 1.98699 -0.00018 -0.00738 -0.00116 -0.00855 1.97844 A3 1.87071 -0.00017 -0.00713 0.00003 -0.00715 1.86356 A4 1.85789 0.00001 0.00173 -0.00213 -0.00033 1.85756 A5 2.02561 0.00006 0.00871 0.00346 0.01227 2.03788 A6 1.78389 0.00027 -0.00230 -0.00183 -0.00424 1.77966 A7 1.39379 0.00011 0.00478 -0.00010 0.00474 1.39852 A8 1.66112 -0.00044 -0.00139 -0.00474 -0.00606 1.65506 A9 1.85832 0.00003 0.00054 0.00090 0.00138 1.85970 A10 1.65595 -0.00027 -0.00579 -0.00536 -0.01113 1.64482 A11 1.87087 -0.00014 0.00402 0.00094 0.00494 1.87581 A12 2.63979 0.00051 0.00058 0.00539 0.00597 2.64576 A13 1.43060 -0.00011 -0.00733 -0.00359 -0.01105 1.41956 A14 1.42494 -0.00010 -0.00606 -0.00328 -0.00949 1.41545 A15 2.12774 -0.00005 0.00174 -0.00044 0.00129 2.12903 A16 2.10416 -0.00008 0.00023 0.00039 0.00061 2.10477 A17 2.00664 0.00014 -0.00076 0.00092 0.00014 2.00679 A18 1.88492 0.00001 0.00036 -0.00047 -0.00011 1.88481 A19 1.83614 0.00008 -0.00066 0.00134 0.00068 1.83682 A20 1.94702 -0.00006 0.00039 -0.00030 0.00008 1.94710 A21 1.89214 0.00001 0.00023 0.00010 0.00033 1.89247 A22 1.95440 0.00000 0.00023 -0.00042 -0.00018 1.95422 A23 1.94412 -0.00004 -0.00057 -0.00015 -0.00072 1.94340 A24 1.95994 -0.00003 0.00018 -0.00020 -0.00002 1.95992 A25 1.90518 0.00005 0.00018 0.00020 0.00038 1.90556 A26 1.93724 -0.00007 0.00009 -0.00043 -0.00034 1.93690 A27 1.87982 0.00001 -0.00037 0.00030 -0.00008 1.87974 A28 1.89826 0.00003 -0.00011 0.00000 -0.00012 1.89815 A29 1.88089 0.00002 0.00001 0.00018 0.00019 1.88109 A30 1.88037 0.00000 0.00061 -0.00119 -0.00058 1.87980 A31 1.83361 0.00006 -0.00043 0.00151 0.00109 1.83470 A32 1.96596 -0.00004 0.00046 -0.00035 0.00011 1.96606 A33 1.88008 -0.00002 0.00011 -0.00019 -0.00008 1.88000 A34 1.95865 -0.00003 0.00043 -0.00124 -0.00081 1.95784 A35 1.93868 0.00003 -0.00120 0.00156 0.00036 1.93904 A36 1.95422 -0.00003 0.00081 -0.00064 0.00017 1.95440 A37 1.90169 -0.00002 -0.00010 -0.00010 -0.00020 1.90149 A38 1.93482 0.00000 -0.00044 0.00029 -0.00014 1.93468 A39 1.87784 0.00002 -0.00047 0.00021 -0.00026 1.87758 A40 1.90127 0.00000 0.00001 -0.00003 -0.00001 1.90126 A41 1.89217 0.00002 0.00016 0.00028 0.00045 1.89261 A42 2.14324 -0.00046 -0.00528 -0.00314 -0.00842 2.13482 A43 2.10531 0.00024 0.00676 0.00220 0.00897 2.11428 A44 2.00845 0.00021 -0.00045 0.00089 0.00045 2.00890 A45 1.83701 0.00006 -0.00032 0.00146 0.00115 1.83815 A46 1.88326 -0.00003 0.00025 -0.00074 -0.00049 1.88277 A47 1.95722 0.00001 -0.00034 -0.00029 -0.00063 1.95659 A48 1.87898 -0.00001 0.00005 -0.00035 -0.00030 1.87868 A49 1.94370 -0.00002 -0.00031 0.00040 0.00010 1.94379 A50 1.95766 0.00001 0.00063 -0.00041 0.00022 1.95789 A51 1.84692 0.00010 -0.00188 0.00297 0.00109 1.84801 A52 1.87877 -0.00002 0.00068 -0.00129 -0.00061 1.87817 A53 1.93571 -0.00005 0.00086 -0.00084 0.00002 1.93573 A54 1.88642 -0.00003 0.00130 -0.00061 0.00070 1.88712 A55 1.94725 0.00001 -0.00092 0.00071 -0.00021 1.94705 A56 1.96351 0.00000 -0.00008 -0.00079 -0.00088 1.96263 A57 1.90646 0.00001 -0.00009 0.00028 0.00019 1.90665 A58 1.92874 0.00001 -0.00038 -0.00004 -0.00042 1.92832 A59 1.95639 -0.00007 0.00084 -0.00083 0.00001 1.95640 A60 1.88250 0.00000 0.00007 0.00002 0.00009 1.88260 A61 1.88224 0.00004 -0.00036 0.00046 0.00011 1.88235 A62 1.90549 0.00002 -0.00011 0.00015 0.00004 1.90553 A63 1.90985 -0.00005 0.00040 -0.00058 -0.00017 1.90968 A64 1.93717 0.00001 -0.00051 0.00017 -0.00034 1.93684 A65 1.94878 -0.00001 -0.00012 0.00001 -0.00011 1.94867 A66 1.89688 0.00001 -0.00054 -0.00003 -0.00056 1.89631 A67 1.88216 0.00004 -0.00012 0.00053 0.00041 1.88257 A68 1.88745 0.00000 0.00087 -0.00009 0.00079 1.88824 A69 1.93507 0.00000 0.00205 -0.00056 0.00150 1.93656 A70 1.97955 0.00001 0.00330 0.00061 0.00393 1.98348 A71 2.00109 0.00025 -0.00170 -0.00014 -0.00185 1.99924 A72 1.84693 -0.00011 -0.00319 0.00004 -0.00313 1.84380 A73 1.83039 -0.00011 -0.00016 -0.00085 -0.00102 1.82936 A74 1.85830 -0.00008 -0.00082 0.00085 0.00004 1.85834 A75 1.97376 -0.00028 -0.00048 -0.00182 -0.00227 1.97149 A76 1.97996 -0.00029 -0.00074 -0.00129 -0.00201 1.97795 A77 1.94319 0.00089 0.00902 0.00177 0.01076 1.95395 A78 1.85793 0.00000 -0.00298 -0.00105 -0.00397 1.85396 A79 1.84958 -0.00017 -0.00264 0.00116 -0.00150 1.84808 A80 1.84984 -0.00017 -0.00298 0.00148 -0.00154 1.84830 D1 -0.36255 -0.00013 -0.00648 -0.01069 -0.01713 -0.37968 D2 -2.45827 -0.00003 -0.00764 -0.00811 -0.01565 -2.47392 D3 1.86571 -0.00016 0.00340 -0.00533 -0.00201 1.86370 D4 0.36143 0.00012 0.00659 0.01062 0.01717 0.37861 D5 2.53235 -0.00008 0.00200 0.00861 0.01057 2.54292 D6 -1.77958 0.00029 0.00487 0.00678 0.01163 -1.76795 D7 2.15190 -0.00007 0.00023 -0.00437 -0.00416 2.14774 D8 -0.65720 -0.00014 -0.00396 -0.00767 -0.01166 -0.66886 D9 0.01209 0.00000 -0.00322 -0.00384 -0.00708 0.00502 D10 -2.79700 -0.00007 -0.00741 -0.00714 -0.01458 -2.81158 D11 -2.12028 -0.00020 -0.01288 -0.00593 -0.01877 -2.13905 D12 1.35381 -0.00027 -0.01708 -0.00923 -0.02627 1.32754 D13 3.03953 0.00011 0.00787 0.00852 0.01645 3.05597 D14 -0.35804 0.00007 0.01295 0.00837 0.02137 -0.33666 D15 -1.06815 0.00005 0.01565 0.01282 0.02843 -1.03972 D16 1.81747 0.00001 0.02074 0.01267 0.03335 1.85083 D17 0.94527 0.00025 0.02039 0.01070 0.03108 0.97635 D18 -2.45229 0.00022 0.02547 0.01055 0.03600 -2.41629 D19 0.26487 0.00009 0.00396 0.00727 0.01123 0.27609 D20 -1.37655 0.00028 0.00922 0.01192 0.02116 -1.35538 D21 2.09893 -0.00003 0.00935 0.00814 0.01749 2.11642 D22 -0.26453 -0.00010 -0.00418 -0.00741 -0.01161 -0.27614 D23 1.38304 -0.00050 -0.00418 -0.01132 -0.01555 1.36748 D24 -2.08410 -0.00019 -0.00560 -0.00823 -0.01386 -2.09796 D25 -3.07279 0.00010 0.01681 0.00521 0.02198 -3.05082 D26 -0.99777 -0.00004 0.01646 0.00527 0.02168 -0.97609 D27 1.14206 0.00007 0.01671 0.00682 0.02347 1.16553 D28 1.81014 0.00003 0.01231 0.00606 0.01845 1.82859 D29 -2.39802 -0.00010 0.01197 0.00612 0.01815 -2.37987 D30 -0.25820 0.00001 0.01221 0.00767 0.01994 -0.23825 D31 -0.64320 0.00007 0.01571 0.00637 0.02207 -0.62113 D32 1.43183 -0.00006 0.01536 0.00643 0.02177 1.45360 D33 -2.71153 0.00004 0.01561 0.00798 0.02356 -2.68797 D34 1.28148 0.00017 0.00222 0.00374 0.00595 1.28743 D35 -2.88357 -0.00026 -0.00247 -0.00004 -0.00256 -2.88613 D36 -0.79874 -0.00005 -0.00041 0.00224 0.00181 -0.79693 D37 2.75140 0.00027 0.00859 0.00413 0.01278 2.76418 D38 -1.41365 -0.00017 0.00390 0.00035 0.00427 -1.40938 D39 0.67117 0.00005 0.00596 0.00264 0.00864 0.67982 D40 -1.11434 0.00024 0.00357 0.00314 0.00672 -1.10762 D41 1.00380 -0.00019 -0.00112 -0.00064 -0.00179 1.00200 D42 3.08862 0.00003 0.00094 0.00164 0.00258 3.09120 D43 -2.17212 -0.00007 -0.00318 -0.00289 -0.00607 -2.17818 D44 -0.15414 -0.00001 -0.00308 -0.00233 -0.00541 -0.15955 D45 1.95617 -0.00004 -0.00397 -0.00184 -0.00581 1.95035 D46 0.65423 -0.00004 0.00094 0.00017 0.00111 0.65534 D47 2.67221 0.00002 0.00104 0.00073 0.00177 2.67398 D48 -1.50068 -0.00001 0.00016 0.00121 0.00137 -1.49931 D49 -2.70113 0.00004 0.00644 0.00694 0.01338 -2.68775 D50 -0.70021 0.00005 0.00664 0.00692 0.01355 -0.68665 D51 1.41247 0.00010 0.00515 0.00961 0.01476 1.42722 D52 0.75109 0.00000 0.00207 0.00409 0.00617 0.75726 D53 2.75201 0.00001 0.00226 0.00408 0.00634 2.75835 D54 -1.41850 0.00006 0.00078 0.00677 0.00755 -1.41095 D55 1.04737 -0.00003 -0.00130 0.00050 -0.00081 1.04657 D56 3.13077 -0.00001 -0.00154 0.00087 -0.00066 3.13010 D57 -1.08170 0.00000 -0.00135 0.00096 -0.00040 -1.08210 D58 -1.06757 0.00000 -0.00220 0.00161 -0.00059 -1.06816 D59 1.01582 0.00002 -0.00244 0.00199 -0.00045 1.01537 D60 3.08653 0.00003 -0.00225 0.00207 -0.00018 3.08635 D61 3.09342 0.00001 -0.00225 0.00188 -0.00037 3.09305 D62 -1.10638 0.00003 -0.00249 0.00226 -0.00023 -1.10660 D63 0.96434 0.00004 -0.00230 0.00234 0.00004 0.96438 D64 1.08931 -0.00004 0.00039 -0.00154 -0.00115 1.08816 D65 -3.11881 -0.00005 0.00024 -0.00173 -0.00149 -3.12030 D66 -1.03788 -0.00003 0.00011 -0.00127 -0.00116 -1.03903 D67 -1.03653 0.00001 -0.00107 0.00120 0.00012 -1.03641 D68 1.03854 0.00000 -0.00122 0.00100 -0.00022 1.03832 D69 3.11947 0.00002 -0.00135 0.00147 0.00012 3.11959 D70 3.14085 0.00003 -0.00066 0.00119 0.00053 3.14139 D71 -1.06726 0.00003 -0.00081 0.00100 0.00019 -1.06707 D72 1.01367 0.00004 -0.00094 0.00147 0.00053 1.01420 D73 -0.68857 -0.00003 0.00264 -0.00149 0.00114 -0.68743 D74 -2.69115 -0.00003 0.00263 -0.00146 0.00116 -2.68999 D75 1.42747 -0.00002 0.00188 -0.00023 0.00164 1.42911 D76 2.69594 -0.00001 -0.00321 -0.00157 -0.00477 2.69117 D77 0.69337 0.00000 -0.00322 -0.00154 -0.00475 0.68861 D78 -1.47120 0.00000 -0.00398 -0.00031 -0.00427 -1.47547 D79 -0.32190 0.00004 -0.00357 0.00108 -0.00251 -0.32441 D80 -2.33575 0.00004 -0.00447 0.00092 -0.00356 -2.33931 D81 1.79258 0.00008 -0.00536 0.00330 -0.00208 1.79050 D82 2.58251 -0.00009 0.00034 0.00035 0.00071 2.58322 D83 0.56866 -0.00009 -0.00056 0.00020 -0.00034 0.56832 D84 -1.58620 -0.00005 -0.00145 0.00258 0.00114 -1.58506 D85 -3.10519 -0.00003 -0.00116 -0.00342 -0.00457 -3.10977 D86 -1.01179 -0.00005 -0.00188 -0.00372 -0.00560 -1.01739 D87 1.09561 -0.00004 -0.00120 -0.00370 -0.00490 1.09071 D88 -1.05172 0.00003 -0.00198 -0.00149 -0.00347 -1.05520 D89 1.04168 0.00001 -0.00271 -0.00179 -0.00450 1.03718 D90 -3.13411 0.00002 -0.00202 -0.00178 -0.00380 -3.13791 D91 1.05551 0.00000 -0.00170 -0.00194 -0.00364 1.05188 D92 -3.13427 -0.00002 -0.00242 -0.00224 -0.00466 -3.13893 D93 -1.02687 -0.00001 -0.00174 -0.00223 -0.00397 -1.03084 D94 3.12106 -0.00005 0.00099 -0.00250 -0.00152 3.11954 D95 -1.09377 -0.00004 0.00079 -0.00233 -0.00154 -1.09531 D96 1.03602 -0.00006 0.00097 -0.00275 -0.00178 1.03424 D97 -1.10788 0.00004 -0.00140 0.00113 -0.00027 -1.10815 D98 0.96048 0.00005 -0.00159 0.00130 -0.00029 0.96019 D99 3.09027 0.00003 -0.00142 0.00089 -0.00053 3.08974 D100 1.01568 0.00001 -0.00043 0.00029 -0.00015 1.01553 D101 3.08404 0.00001 -0.00063 0.00046 -0.00017 3.08387 D102 -1.06935 -0.00001 -0.00046 0.00004 -0.00041 -1.06977 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.155476 0.001800 NO RMS Displacement 0.039113 0.001200 NO Predicted change in Energy=-5.007238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.633523 -0.283391 -0.046150 2 12 0 2.740384 -1.137347 0.347719 3 17 0 0.727751 -0.873430 -1.845243 4 17 0 0.217634 -1.098483 1.967371 5 8 0 -2.533180 -1.001518 -0.201350 6 6 0 -3.127763 -1.851231 0.831853 7 1 0 -3.471999 -2.772795 0.354408 8 1 0 -2.306608 -2.098517 1.507775 9 6 0 -4.250638 -1.136885 1.564040 10 1 0 -5.060832 -0.838350 0.891612 11 1 0 -4.673887 -1.809331 2.317223 12 1 0 -3.877570 -0.248194 2.081574 13 6 0 -3.211159 -1.036819 -1.494407 14 1 0 -4.288760 -0.995557 -1.306500 15 1 0 -2.924289 -0.106281 -1.992453 16 6 0 -2.819937 -2.246524 -2.327592 17 1 0 -3.100283 -3.185865 -1.842278 18 1 0 -3.344023 -2.201261 -3.288173 19 1 0 -1.744203 -2.254394 -2.520739 20 8 0 -0.928676 1.712181 -0.167967 21 6 0 -1.820539 2.423042 0.735256 22 1 0 -2.682041 1.762372 0.870077 23 1 0 -2.170719 3.324231 0.221501 24 6 0 -0.032044 2.565241 -0.956831 25 1 0 0.880651 1.985866 -1.101309 26 1 0 0.212974 3.439583 -0.348166 27 6 0 -0.669249 2.941564 -2.281768 28 1 0 0.011723 3.594648 -2.837052 29 1 0 -0.847025 2.049144 -2.888042 30 1 0 -1.613784 3.478663 -2.146665 31 6 0 -1.153609 2.742356 2.064325 32 1 0 -1.871452 3.246571 2.720043 33 1 0 -0.809391 1.829636 2.558823 34 1 0 -0.293873 3.405641 1.935230 35 6 0 3.079026 0.957382 0.533299 36 1 0 3.887998 1.163363 1.250729 37 1 0 3.386334 1.439939 -0.407120 38 1 0 2.216119 1.528807 0.910159 39 6 0 3.429567 -3.133116 0.294971 40 1 0 4.103575 -3.331913 -0.550774 41 1 0 3.978148 -3.428418 1.200976 42 1 0 2.602149 -3.851516 0.196015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.502517 0.000000 3 Cl 2.331941 2.988215 0.000000 4 Cl 2.333048 2.998175 3.853168 0.000000 5 O 2.036784 5.303810 3.654102 3.504245 0.000000 6 C 3.074126 5.931203 4.794573 3.612162 1.463916 7 H 3.796647 6.424051 5.107245 4.361005 2.080305 8 H 2.916947 5.267039 4.685179 2.753742 2.043490 9 C 4.050270 7.096043 6.039617 4.486603 2.466696 10 H 4.559434 7.825866 6.403069 5.393248 2.758662 11 H 4.923268 7.700774 6.883293 4.955267 3.402705 12 H 3.879728 6.898852 6.084389 4.184104 2.754383 13 C 3.051115 6.230922 3.957877 4.872815 1.460444 14 H 3.931465 7.222562 5.046834 5.571033 2.074476 15 H 3.011158 6.215144 3.734646 5.151345 2.040212 16 C 3.720118 6.269348 3.834598 5.384380 2.480559 17 H 4.211334 6.565508 4.472271 5.466183 2.790272 18 H 4.640662 7.167400 4.519350 6.443777 3.409593 19 H 3.352917 5.439426 2.910998 5.032700 2.751681 20 O 2.020955 4.674157 3.498912 3.711271 3.152730 21 C 3.056858 5.799015 4.900967 4.251282 3.621146 22 H 3.036617 6.171217 5.093829 4.218609 2.968030 23 H 3.930590 6.636305 5.503900 5.320967 4.361454 24 C 3.050544 4.805972 3.631944 4.694270 4.421334 25 H 2.924998 3.913151 2.958444 4.401091 4.624785 26 H 3.829922 5.274499 4.594378 5.094681 5.223628 27 C 3.924232 5.931046 4.086115 5.929901 4.832212 28 H 4.821271 6.322984 4.632504 6.719402 5.877771 29 H 3.682750 5.787346 3.479768 5.883544 4.400906 30 H 4.418837 6.818231 4.951197 6.421032 4.970066 31 C 3.725553 5.758647 5.647845 4.079431 4.588365 32 H 4.652411 6.790853 6.676234 4.879579 5.197950 33 H 3.358823 5.127658 5.391212 3.158873 4.313402 34 H 4.201212 5.689081 5.800529 4.533190 5.385399 35 C 3.957057 2.130025 3.812851 3.804038 5.989478 36 H 4.921295 2.725016 4.870393 4.370480 6.930135 37 H 4.388555 2.762144 3.806303 4.703452 6.406536 38 H 3.509850 2.774809 3.946925 3.466164 5.494891 39 C 4.974535 2.112073 4.121469 4.153693 6.351723 40 H 5.655814 2.735269 4.372182 5.140992 7.042680 41 H 5.719618 2.740277 5.135417 4.489702 7.088988 42 H 4.822835 2.721918 4.068059 4.050038 5.886594 6 7 8 9 10 6 C 0.000000 7 H 1.093495 0.000000 8 H 1.091933 1.772863 0.000000 9 C 1.518959 2.178461 2.169598 0.000000 10 H 2.183175 2.560284 3.090862 1.094392 0.000000 11 H 2.144429 2.495083 2.518500 1.094810 1.767738 12 H 2.166504 3.085644 2.494165 1.093980 1.778876 13 C 2.466112 2.549463 3.310364 3.231814 3.025519 14 H 2.579272 2.565986 3.614636 2.874270 2.335061 15 H 3.326103 3.594167 4.074571 3.933191 3.663137 16 C 3.198923 2.809852 3.872396 4.292203 4.167474 17 H 2.988809 2.265883 3.610415 4.138193 4.102284 18 H 4.140520 3.689366 4.907943 5.049635 4.719700 19 H 3.649199 3.394185 4.070568 4.921023 4.964811 20 O 4.305059 5.182314 4.385000 4.706640 4.970173 21 C 4.470747 5.465262 4.612759 4.389231 4.600068 22 H 3.641189 4.632244 3.931166 3.368645 3.524608 23 H 5.298478 6.235761 5.574869 5.101963 5.111641 24 C 5.682261 6.484386 5.744437 6.152809 6.347430 25 H 5.876038 6.611319 5.800701 6.571590 6.873802 26 H 6.367549 7.257153 6.361081 6.672662 6.902954 27 C 6.221722 6.889030 6.514906 6.652093 6.606368 28 H 7.278381 7.928812 7.527570 7.741107 7.699689 29 H 5.852548 6.376132 6.217450 6.446425 6.354493 30 H 6.290586 6.984916 6.703721 6.482716 6.304749 31 C 5.149497 6.222190 5.007316 4.989026 5.427992 32 H 5.579532 6.662638 5.498084 5.119722 5.495624 33 H 4.680391 5.755979 4.333214 4.651023 5.288902 34 H 6.073145 7.125487 5.876187 6.035588 6.467186 35 C 6.819213 7.540699 6.268426 7.692357 8.343280 36 H 7.647493 8.394420 7.005646 8.463256 9.177002 37 H 7.402724 8.084788 6.971161 8.297520 8.844881 38 H 6.323596 7.153134 5.828351 7.025128 7.652305 39 C 6.702988 6.911221 5.953569 8.036232 8.815259 40 H 7.509749 7.649921 6.844657 8.892888 9.606491 41 H 7.288192 7.526700 6.431246 8.549612 9.407833 42 H 6.102239 6.171224 5.374906 7.496760 8.263431 11 12 13 14 15 11 H 0.000000 12 H 1.768276 0.000000 13 C 4.155102 3.722051 0.000000 14 H 3.733889 3.493805 1.094639 0.000000 15 H 4.953260 4.186476 1.093730 1.767236 0.000000 16 C 5.020217 4.955063 1.520079 2.182885 2.168835 17 H 4.655376 4.962932 2.179841 2.548918 3.088262 18 H 5.774307 5.738756 2.142703 2.504651 2.498801 19 H 5.673359 5.455032 2.165134 3.087688 2.507205 20 O 5.709976 4.195174 3.811321 4.462988 3.258531 21 C 5.343894 3.630352 4.344635 4.684838 3.880224 22 H 4.338057 2.634272 3.702191 3.863315 3.427044 23 H 6.083696 4.374407 4.800584 5.047916 4.151852 24 C 7.169589 5.651140 4.834314 5.560681 4.071194 25 H 7.546044 6.145115 5.102358 5.971080 4.432695 26 H 7.650935 6.019625 5.751237 6.391750 5.011911 27 C 7.730385 6.285431 4.786311 5.436261 3.802403 28 H 8.816149 7.354381 5.800012 6.473540 4.798998 29 H 7.525124 6.257719 4.129711 4.859734 3.124574 30 H 7.566598 6.073894 4.833903 5.280153 3.820082 31 C 5.759702 4.045201 5.583928 5.929893 5.263791 32 H 5.794657 4.079895 6.156609 6.328671 5.878580 33 H 5.313641 3.736157 5.514863 5.918483 5.379097 34 H 6.821025 5.120041 6.325221 6.770412 5.888921 35 C 8.422870 7.228056 6.903249 7.841115 6.599287 36 H 9.125798 7.936425 7.923042 8.835141 7.650979 37 H 9.107522 7.861787 7.130458 8.102320 6.687903 38 H 7.784290 6.454687 6.466816 7.321163 6.125558 39 C 8.456232 8.056610 7.189963 8.167400 7.400373 40 H 9.358819 8.951941 7.724197 8.744196 7.866003 41 H 8.872719 8.520656 8.041826 8.974854 8.299291 42 H 7.849251 7.650230 6.676421 7.609118 7.025503 16 17 18 19 20 16 C 0.000000 17 H 1.093839 0.000000 18 H 1.095185 1.766201 0.000000 19 H 1.092965 1.779579 1.775163 0.000000 20 O 4.890010 5.613381 5.557393 4.683410 0.000000 21 C 5.673155 6.304067 6.316104 5.699626 1.454838 22 H 5.129849 5.658343 5.782703 5.339624 2.038221 23 H 6.160574 6.892359 6.650227 6.230798 2.071970 24 C 5.727514 6.578246 6.254910 5.348473 1.467639 25 H 5.754238 6.568384 6.337372 5.185021 2.054190 26 H 6.741549 7.556890 7.288003 6.400936 2.078402 27 C 5.616388 6.606698 5.883529 5.311366 2.459032 28 H 6.511308 7.526586 6.712458 6.115113 3.398830 29 H 4.760174 5.794490 4.945811 4.411380 2.742083 30 H 5.853657 6.835075 6.046346 5.746727 2.739539 31 C 6.852336 7.361718 7.608318 6.807285 2.468803 32 H 7.520129 7.981293 8.242937 7.598855 3.403496 33 H 6.673412 7.055007 7.540547 6.584460 2.731924 34 H 7.516623 8.098979 8.247709 7.348136 2.773846 35 C 7.297087 7.809847 8.113953 6.550281 4.138015 36 H 8.332353 8.793096 9.177388 7.591226 5.051163 37 H 7.469674 8.095303 8.176583 6.666175 4.330199 38 H 7.077995 7.620247 7.902820 6.462802 3.329522 39 C 6.835216 6.870920 7.719378 5.955524 6.533414 40 H 7.229811 7.320169 8.014889 6.264049 7.135332 41 H 7.749944 7.708723 8.675977 6.926384 7.237174 42 H 6.192222 6.092246 7.086598 5.368643 6.599540 21 22 23 24 25 21 C 0.000000 22 H 1.094006 0.000000 23 H 1.094857 1.766778 0.000000 24 C 2.466190 3.317330 2.557042 0.000000 25 H 3.295531 4.077878 3.584956 1.090670 0.000000 26 H 2.518399 3.560655 2.453532 1.093152 1.768137 27 C 3.270591 3.921219 2.944012 1.517599 2.170030 28 H 4.182251 4.935221 3.767085 2.144021 2.521114 29 H 3.770387 4.192014 3.612101 2.158732 2.486218 30 H 3.076126 3.631468 2.437670 2.179896 3.089242 31 C 1.520915 2.173178 2.183825 3.227486 3.838194 32 H 2.149459 2.506447 2.517599 4.167378 4.875057 33 H 2.167936 2.522539 3.090323 3.674943 4.034503 34 H 2.176269 3.088403 2.542842 3.023052 3.551878 35 C 5.118074 5.826776 5.767063 3.805845 2.926188 36 H 5.868552 6.608262 6.514347 4.712252 3.905474 37 H 5.420612 6.209700 5.901403 3.640576 2.656761 38 H 4.138219 4.903889 4.789796 3.100659 2.457312 39 C 7.656916 7.851643 8.547861 6.783880 5.886472 40 H 8.358738 8.603205 9.179729 7.214197 6.242523 41 H 8.251136 8.450557 9.185108 7.527398 6.649021 42 H 7.695520 7.739041 8.618136 7.031557 6.222671 26 27 28 29 30 26 H 0.000000 27 C 2.182924 0.000000 28 H 2.501820 1.094797 0.000000 29 H 3.083486 1.093428 1.768793 0.000000 30 H 2.563820 1.094932 1.769848 1.783559 0.000000 31 C 2.858984 4.377536 5.109589 5.010038 4.299575 32 H 3.714296 5.153294 5.877824 5.825281 4.879048 33 H 3.476743 4.968636 5.736284 5.451416 5.050539 34 H 2.339218 4.259032 4.785791 5.040835 4.290614 35 C 3.892628 5.090299 5.265243 5.320845 5.963349 36 H 4.609061 6.033990 6.135683 6.350943 6.868225 37 H 3.751301 4.713484 4.683518 4.944434 5.673059 38 H 3.040894 4.528755 4.813382 4.907130 5.273923 39 C 7.345779 7.767986 8.170314 7.434825 8.666752 40 H 7.812232 8.070483 8.363466 7.676394 9.034324 41 H 7.984097 8.620004 9.020069 8.366962 9.496535 42 H 7.691840 7.936459 8.447198 7.498399 8.774609 31 32 33 34 35 31 C 0.000000 32 H 1.095215 0.000000 33 H 1.093651 1.778108 0.000000 34 H 1.093508 1.769178 1.771558 0.000000 35 C 4.842042 5.876178 4.470275 4.397252 0.000000 36 H 5.345369 6.298405 4.921432 4.794205 1.100713 37 H 5.330611 6.378666 5.152940 4.784821 1.100767 38 H 3.762961 4.789012 3.458656 3.297474 1.101434 39 C 7.658805 8.641886 6.908162 7.701286 4.112402 40 H 8.448282 9.469722 7.774858 8.420949 4.541251 41 H 8.072098 9.004491 7.239573 8.092815 4.526528 42 H 7.815079 8.761659 7.035407 8.004882 4.844241 36 37 38 39 40 36 H 0.000000 37 H 1.754031 0.000000 38 H 1.744912 1.764235 0.000000 39 C 4.425310 4.626839 4.856381 0.000000 40 H 4.847616 4.827592 5.415109 1.099586 0.000000 41 H 4.592935 5.161116 5.269098 1.099541 1.758884 42 H 5.283449 5.383142 5.441221 1.100232 1.755551 41 42 41 H 0.000000 42 H 1.755657 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332398 0.2542095 0.2204813 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 976.8515257846 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8762 LenP2D= 23618. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.38D-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= 0.000870 -0.011750 0.010404 Rot= 0.999999 0.000224 0.000870 0.000469 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.972805952 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8762 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000637232 0.000689433 0.000031103 2 12 0.000438837 -0.000295246 -0.000125567 3 17 0.000322406 -0.000242721 0.000189473 4 17 0.000085020 -0.000245962 0.000099264 5 8 -0.000011187 -0.000429995 -0.000021029 6 6 0.000339472 0.000110520 -0.000274951 7 1 -0.000060170 0.000001076 0.000040318 8 1 -0.000005481 -0.000021039 0.000005103 9 6 -0.000099853 -0.000013150 0.000114656 10 1 0.000008321 -0.000004490 -0.000012331 11 1 0.000019488 0.000038184 0.000018798 12 1 0.000021303 0.000014867 -0.000019999 13 6 0.000065065 0.000194878 0.000310757 14 1 -0.000073619 0.000040334 -0.000053630 15 1 0.000023640 -0.000011569 0.000034682 16 6 -0.000004491 -0.000025563 -0.000114242 17 1 -0.000001344 0.000028208 0.000016780 18 1 0.000012839 -0.000015464 0.000015874 19 1 0.000044707 -0.000009931 0.000029135 20 8 -0.000199564 0.000055662 -0.000382705 21 6 0.000411414 -0.000110459 0.000189480 22 1 -0.000027618 -0.000020830 -0.000063784 23 1 -0.000050584 0.000042970 0.000014414 24 6 -0.000104122 0.000019789 -0.000079601 25 1 0.000001338 -0.000029171 0.000167317 26 1 0.000113703 0.000012041 0.000011384 27 6 0.000009452 0.000017438 0.000014467 28 1 -0.000004197 -0.000023725 -0.000043899 29 1 -0.000051403 -0.000018097 -0.000068643 30 1 0.000011781 -0.000039566 0.000014425 31 6 -0.000073421 0.000039548 0.000044535 32 1 -0.000018523 -0.000000746 -0.000024647 33 1 0.000049561 0.000019925 0.000008181 34 1 0.000030047 -0.000049306 -0.000022157 35 6 -0.000446967 0.000424002 -0.000206227 36 1 -0.000015670 -0.000102039 0.000007755 37 1 0.000046771 -0.000112439 0.000005552 38 1 0.000073330 0.000167674 0.000032804 39 6 -0.000872621 -0.000643835 0.000009344 40 1 0.000155137 0.000225712 0.000003502 41 1 0.000144181 0.000217045 0.000066623 42 1 0.000330258 0.000106037 0.000017691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872621 RMS 0.000188481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495889 RMS 0.000111868 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -7.92D-05 DEPred=-5.01D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.3203D+00 3.7636D-01 Trust test= 1.58D+00 RLast= 1.25D-01 DXMaxT set to 7.85D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00493 0.00496 0.00518 0.00549 Eigenvalues --- 0.00752 0.00775 0.00779 0.00869 0.00942 Eigenvalues --- 0.00974 0.01251 0.01349 0.01506 0.01652 Eigenvalues --- 0.02069 0.02804 0.04153 0.04270 0.04321 Eigenvalues --- 0.04378 0.04685 0.05292 0.05296 0.05307 Eigenvalues --- 0.05312 0.05352 0.05389 0.05478 0.05513 Eigenvalues --- 0.05548 0.05563 0.05566 0.05702 0.05772 Eigenvalues --- 0.05829 0.05847 0.05885 0.07030 0.08222 Eigenvalues --- 0.09001 0.09114 0.09502 0.09506 0.09635 Eigenvalues --- 0.09671 0.09743 0.11066 0.11151 0.12250 Eigenvalues --- 0.12745 0.12813 0.12886 0.12980 0.13520 Eigenvalues --- 0.14667 0.15795 0.15900 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16014 Eigenvalues --- 0.16020 0.16055 0.16080 0.16173 0.16200 Eigenvalues --- 0.16846 0.18029 0.20723 0.21989 0.22004 Eigenvalues --- 0.22036 0.22186 0.23701 0.24182 0.24605 Eigenvalues --- 0.25851 0.30305 0.30333 0.30492 0.30743 Eigenvalues --- 0.34188 0.34195 0.34198 0.34244 0.34261 Eigenvalues --- 0.34265 0.34270 0.34279 0.34318 0.34347 Eigenvalues --- 0.34358 0.34368 0.34373 0.34384 0.34403 Eigenvalues --- 0.34416 0.34427 0.34456 0.34597 0.34872 Eigenvalues --- 0.35816 0.36594 0.36624 0.37047 0.37230 Eigenvalues --- 0.37232 0.37325 0.37464 0.37632 0.41531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.02024631D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66167 -0.43070 -0.84450 0.64420 -0.03066 Iteration 1 RMS(Cart)= 0.04303421 RMS(Int)= 0.00025887 Iteration 2 RMS(Cart)= 0.00057713 RMS(Int)= 0.00003618 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40673 0.00018 0.00239 0.00196 0.00432 4.41105 R2 4.40882 0.00017 -0.00283 0.00244 -0.00042 4.40841 R3 3.84896 -0.00023 0.00398 -0.00153 0.00245 3.85141 R4 3.81905 -0.00009 0.00194 -0.00047 0.00147 3.82053 R5 5.64691 -0.00021 -0.00535 -0.00022 -0.00554 5.64137 R6 5.66573 -0.00001 -0.00665 0.00067 -0.00595 5.65978 R7 4.02516 0.00030 -0.00277 0.00286 0.00008 4.02525 R8 3.99124 0.00001 -0.00440 0.00101 -0.00339 3.98785 R9 2.76640 -0.00027 -0.00147 -0.00006 -0.00153 2.76487 R10 2.75984 -0.00021 -0.00072 -0.00039 -0.00111 2.75872 R11 2.06641 0.00001 0.00004 -0.00004 0.00000 2.06640 R12 2.06345 0.00000 0.00018 -0.00016 0.00003 2.06348 R13 2.87042 0.00008 0.00013 0.00027 0.00041 2.87082 R14 2.06810 0.00000 0.00006 0.00000 0.00006 2.06816 R15 2.06889 -0.00002 -0.00002 -0.00002 -0.00004 2.06885 R16 2.06732 0.00000 0.00004 -0.00004 0.00000 2.06732 R17 2.06857 0.00006 0.00016 0.00015 0.00031 2.06888 R18 2.06685 -0.00001 -0.00003 -0.00005 -0.00008 2.06677 R19 2.87253 0.00006 0.00022 0.00010 0.00032 2.87286 R20 2.06706 -0.00003 0.00007 -0.00010 -0.00003 2.06703 R21 2.06960 -0.00001 0.00004 -0.00003 0.00001 2.06961 R22 2.06540 0.00004 -0.00001 0.00012 0.00010 2.06551 R23 2.74925 -0.00012 0.00027 -0.00013 0.00015 2.74939 R24 2.77344 -0.00007 -0.00158 -0.00018 -0.00176 2.77167 R25 2.06737 0.00003 0.00025 0.00000 0.00025 2.06762 R26 2.06898 0.00004 -0.00001 0.00012 0.00011 2.06909 R27 2.87411 0.00002 -0.00007 -0.00002 -0.00009 2.87403 R28 2.06107 -0.00001 -0.00013 -0.00026 -0.00039 2.06067 R29 2.06576 0.00005 0.00017 -0.00003 0.00013 2.06589 R30 2.86785 0.00005 0.00015 0.00012 0.00027 2.86812 R31 2.06887 0.00001 0.00012 -0.00013 -0.00001 2.06886 R32 2.06628 0.00005 0.00010 0.00013 0.00022 2.06650 R33 2.06912 -0.00002 -0.00013 0.00014 0.00001 2.06913 R34 2.06966 0.00000 -0.00005 0.00009 0.00004 2.06970 R35 2.06670 0.00001 -0.00002 0.00004 0.00002 2.06672 R36 2.06643 -0.00001 0.00000 -0.00003 -0.00003 2.06640 R37 2.08005 -0.00002 -0.00005 0.00010 0.00005 2.08010 R38 2.08015 -0.00005 -0.00022 0.00002 -0.00019 2.07996 R39 2.08141 0.00004 -0.00090 0.00022 -0.00068 2.08073 R40 2.07792 0.00006 0.00029 0.00010 0.00040 2.07832 R41 2.07783 0.00006 0.00047 0.00002 0.00049 2.07832 R42 2.07914 -0.00032 -0.00131 -0.00028 -0.00159 2.07755 A1 1.94386 -0.00015 0.00135 -0.00024 0.00096 1.94482 A2 1.97844 -0.00010 -0.00574 -0.00194 -0.00758 1.97086 A3 1.86356 0.00012 -0.00488 0.00168 -0.00302 1.86054 A4 1.85756 0.00004 0.00098 -0.00162 -0.00068 1.85688 A5 2.03788 -0.00010 0.00824 0.00303 0.01131 2.04919 A6 1.77966 0.00020 -0.00053 -0.00112 -0.00170 1.77795 A7 1.39852 0.00001 0.00240 0.00063 0.00301 1.40154 A8 1.65506 -0.00041 -0.00288 -0.00323 -0.00616 1.64890 A9 1.85970 0.00018 0.00090 0.00225 0.00318 1.86289 A10 1.64482 -0.00010 -0.00512 -0.00298 -0.00814 1.63668 A11 1.87581 -0.00012 0.00231 0.00120 0.00353 1.87934 A12 2.64576 0.00029 0.00258 0.00160 0.00418 2.64994 A13 1.41956 0.00005 -0.00668 -0.00198 -0.00893 1.41063 A14 1.41545 0.00001 -0.00565 -0.00222 -0.00814 1.40731 A15 2.12903 -0.00008 0.00074 0.00015 0.00088 2.12991 A16 2.10477 -0.00023 0.00008 -0.00051 -0.00045 2.10433 A17 2.00679 0.00032 0.00067 0.00113 0.00179 2.00857 A18 1.88481 0.00005 0.00041 0.00028 0.00069 1.88549 A19 1.83682 -0.00001 -0.00021 0.00057 0.00036 1.83718 A20 1.94710 0.00000 -0.00022 0.00048 0.00027 1.94737 A21 1.89247 0.00000 0.00038 -0.00030 0.00008 1.89255 A22 1.95422 -0.00003 0.00018 -0.00066 -0.00049 1.95373 A23 1.94340 -0.00001 -0.00052 -0.00029 -0.00081 1.94259 A24 1.95992 -0.00003 -0.00013 -0.00002 -0.00015 1.95978 A25 1.90556 0.00003 0.00030 0.00030 0.00060 1.90617 A26 1.93690 -0.00004 -0.00025 -0.00032 -0.00057 1.93633 A27 1.87974 0.00001 0.00002 0.00010 0.00013 1.87986 A28 1.89815 0.00002 -0.00012 0.00003 -0.00009 1.89806 A29 1.88109 0.00000 0.00019 -0.00009 0.00010 1.88119 A30 1.87980 0.00007 0.00007 0.00132 0.00139 1.88119 A31 1.83470 -0.00005 0.00030 -0.00119 -0.00089 1.83381 A32 1.96606 0.00000 0.00020 -0.00004 0.00016 1.96623 A33 1.88000 -0.00001 -0.00019 -0.00009 -0.00028 1.87972 A34 1.95784 0.00001 -0.00022 0.00064 0.00042 1.95826 A35 1.93904 -0.00001 -0.00014 -0.00071 -0.00085 1.93819 A36 1.95440 -0.00003 0.00011 -0.00019 -0.00008 1.95431 A37 1.90149 0.00003 -0.00008 0.00032 0.00023 1.90173 A38 1.93468 -0.00002 -0.00015 -0.00020 -0.00035 1.93433 A39 1.87758 0.00001 -0.00015 0.00001 -0.00015 1.87743 A40 1.90126 0.00001 -0.00005 -0.00008 -0.00012 1.90113 A41 1.89261 0.00001 0.00034 0.00016 0.00050 1.89311 A42 2.13482 -0.00022 -0.00562 -0.00272 -0.00831 2.12651 A43 2.11428 -0.00002 0.00513 0.00202 0.00715 2.12143 A44 2.00890 0.00021 0.00062 0.00000 0.00064 2.00954 A45 1.83815 -0.00006 0.00033 -0.00037 -0.00004 1.83811 A46 1.88277 0.00002 -0.00007 0.00054 0.00047 1.88324 A47 1.95659 0.00006 -0.00003 -0.00022 -0.00025 1.95634 A48 1.87868 -0.00001 -0.00030 -0.00033 -0.00064 1.87804 A49 1.94379 0.00002 -0.00028 0.00050 0.00022 1.94401 A50 1.95789 -0.00003 0.00034 -0.00013 0.00021 1.95810 A51 1.84801 -0.00011 -0.00122 0.00044 -0.00079 1.84723 A52 1.87817 0.00006 0.00060 -0.00023 0.00037 1.87853 A53 1.93573 -0.00005 0.00059 -0.00105 -0.00046 1.93527 A54 1.88712 -0.00008 0.00040 -0.00062 -0.00022 1.88690 A55 1.94705 0.00014 -0.00032 0.00136 0.00104 1.94809 A56 1.96263 0.00002 -0.00009 0.00008 -0.00001 1.96263 A57 1.90665 0.00004 0.00033 0.00011 0.00044 1.90709 A58 1.92832 0.00008 -0.00005 0.00035 0.00030 1.92862 A59 1.95640 -0.00007 -0.00030 0.00003 -0.00027 1.95613 A60 1.88260 -0.00005 0.00002 -0.00015 -0.00013 1.88246 A61 1.88235 0.00001 0.00012 -0.00001 0.00010 1.88245 A62 1.90553 -0.00003 -0.00010 -0.00034 -0.00044 1.90509 A63 1.90968 -0.00003 -0.00022 0.00017 -0.00006 1.90962 A64 1.93684 0.00005 -0.00017 0.00019 0.00002 1.93686 A65 1.94867 -0.00002 -0.00003 -0.00033 -0.00036 1.94831 A66 1.89631 0.00000 -0.00045 0.00026 -0.00019 1.89612 A67 1.88257 0.00004 0.00034 0.00036 0.00070 1.88327 A68 1.88824 -0.00004 0.00055 -0.00064 -0.00009 1.88815 A69 1.93656 -0.00019 0.00039 -0.00186 -0.00145 1.93511 A70 1.98348 -0.00015 0.00214 -0.00011 0.00203 1.98551 A71 1.99924 0.00032 0.00106 0.00069 0.00173 2.00097 A72 1.84380 0.00010 -0.00298 0.00053 -0.00242 1.84138 A73 1.82936 -0.00005 -0.00107 -0.00011 -0.00119 1.82817 A74 1.85834 -0.00003 -0.00011 0.00093 0.00080 1.85914 A75 1.97149 -0.00031 -0.00269 -0.00185 -0.00459 1.96691 A76 1.97795 -0.00029 -0.00281 -0.00142 -0.00427 1.97368 A77 1.95395 0.00036 0.01128 0.00031 0.01157 1.96552 A78 1.85396 0.00015 -0.00413 0.00069 -0.00351 1.85045 A79 1.84808 0.00006 -0.00094 0.00122 0.00026 1.84835 A80 1.84830 0.00007 -0.00107 0.00143 0.00035 1.84865 D1 -0.37968 -0.00010 -0.01592 -0.00677 -0.02268 -0.40235 D2 -2.47392 0.00002 -0.01407 -0.00314 -0.01720 -2.49113 D3 1.86370 -0.00025 -0.00794 -0.00182 -0.00974 1.85396 D4 0.37861 0.00009 0.01591 0.00670 0.02259 0.40120 D5 2.54292 -0.00010 0.01031 0.00306 0.01335 2.55626 D6 -1.76795 0.00013 0.01456 0.00220 0.01685 -1.75110 D7 2.14774 -0.00024 -0.00446 -0.00740 -0.01190 2.13584 D8 -0.66886 -0.00033 -0.01006 -0.01046 -0.02055 -0.68941 D9 0.00502 -0.00002 -0.00321 -0.00473 -0.00790 -0.00288 D10 -2.81158 -0.00011 -0.00881 -0.00779 -0.01656 -2.82814 D11 -2.13905 -0.00002 -0.01268 -0.00690 -0.01959 -2.15864 D12 1.32754 -0.00011 -0.01828 -0.00996 -0.02824 1.29930 D13 3.05597 0.00020 0.01301 0.01118 0.02421 3.08019 D14 -0.33666 0.00011 0.01409 0.00774 0.02184 -0.31482 D15 -1.03972 0.00002 0.01687 0.01445 0.03126 -1.00846 D16 1.85083 -0.00006 0.01795 0.01102 0.02889 1.87972 D17 0.97635 0.00016 0.02146 0.01319 0.03471 1.01106 D18 -2.41629 0.00008 0.02254 0.00975 0.03234 -2.38395 D19 0.27609 0.00010 0.01122 0.00492 0.01608 0.29217 D20 -1.35538 0.00014 0.01580 0.00736 0.02311 -1.33227 D21 2.11642 -0.00004 0.01417 0.00612 0.02027 2.13669 D22 -0.27614 -0.00010 -0.01150 -0.00491 -0.01638 -0.29252 D23 1.36748 -0.00050 -0.01349 -0.00765 -0.02110 1.34638 D24 -2.09796 -0.00031 -0.01295 -0.00734 -0.02025 -2.11820 D25 -3.05082 0.00001 0.01399 0.00388 0.01787 -3.03295 D26 -0.97609 -0.00009 0.01195 0.00317 0.01510 -0.96099 D27 1.16553 0.00000 0.01438 0.00491 0.01929 1.18482 D28 1.82859 0.00003 0.01209 0.00366 0.01577 1.84436 D29 -2.37987 -0.00007 0.01006 0.00295 0.01301 -2.36686 D30 -0.23825 0.00002 0.01249 0.00469 0.01719 -0.22106 D31 -0.62113 0.00004 0.01416 0.00501 0.01918 -0.60194 D32 1.45360 -0.00006 0.01213 0.00430 0.01642 1.47001 D33 -2.68797 0.00003 0.01456 0.00604 0.02060 -2.66737 D34 1.28743 0.00011 0.00630 0.00204 0.00833 1.29576 D35 -2.88613 -0.00015 -0.00338 0.00048 -0.00288 -2.88901 D36 -0.79693 -0.00002 0.00140 0.00155 0.00295 -0.79398 D37 2.76418 0.00014 0.00979 0.00370 0.01347 2.77766 D38 -1.40938 -0.00012 0.00012 0.00214 0.00226 -1.40712 D39 0.67982 0.00002 0.00489 0.00321 0.00810 0.68791 D40 -1.10762 0.00016 0.00658 0.00170 0.00827 -1.09935 D41 1.00200 -0.00010 -0.00309 0.00014 -0.00294 0.99906 D42 3.09120 0.00004 0.00168 0.00121 0.00289 3.09409 D43 -2.17818 -0.00004 -0.00616 -0.00365 -0.00981 -2.18799 D44 -0.15955 -0.00001 -0.00564 -0.00358 -0.00923 -0.16878 D45 1.95035 -0.00003 -0.00652 -0.00332 -0.00984 1.94051 D46 0.65534 -0.00004 -0.00096 -0.00102 -0.00197 0.65337 D47 2.67398 -0.00002 -0.00044 -0.00095 -0.00139 2.67258 D48 -1.49931 -0.00003 -0.00132 -0.00069 -0.00201 -1.50131 D49 -2.68775 0.00002 0.00886 0.00047 0.00933 -2.67842 D50 -0.68665 0.00001 0.00882 0.00039 0.00921 -0.67744 D51 1.42722 -0.00004 0.00896 -0.00128 0.00768 1.43490 D52 0.75726 0.00000 0.00362 -0.00225 0.00137 0.75863 D53 2.75835 -0.00001 0.00358 -0.00232 0.00125 2.75961 D54 -1.41095 -0.00006 0.00371 -0.00399 -0.00028 -1.41123 D55 1.04657 0.00002 0.00096 0.00064 0.00160 1.04817 D56 3.13010 0.00003 0.00111 0.00096 0.00207 3.13217 D57 -1.08210 0.00003 0.00138 0.00084 0.00223 -1.07987 D58 -1.06816 -0.00002 0.00046 0.00041 0.00087 -1.06729 D59 1.01537 0.00000 0.00061 0.00073 0.00134 1.01671 D60 3.08635 0.00000 0.00089 0.00061 0.00150 3.08785 D61 3.09305 0.00000 0.00022 0.00147 0.00169 3.09474 D62 -1.10660 0.00002 0.00037 0.00179 0.00216 -1.10445 D63 0.96438 0.00002 0.00065 0.00168 0.00232 0.96670 D64 1.08816 0.00005 0.00003 0.00270 0.00273 1.09089 D65 -3.12030 0.00006 -0.00015 0.00280 0.00265 -3.11765 D66 -1.03903 0.00007 0.00012 0.00308 0.00320 -1.03584 D67 -1.03641 -0.00004 -0.00005 0.00052 0.00047 -1.03593 D68 1.03832 -0.00003 -0.00023 0.00062 0.00039 1.03871 D69 3.11959 -0.00002 0.00004 0.00090 0.00094 3.12053 D70 3.14139 -0.00002 0.00045 0.00070 0.00114 -3.14066 D71 -1.06707 -0.00002 0.00027 0.00079 0.00106 -1.06601 D72 1.01420 0.00000 0.00054 0.00107 0.00161 1.01580 D73 -0.68743 -0.00009 -0.00152 -0.00364 -0.00512 -0.69255 D74 -2.68999 -0.00006 -0.00129 -0.00333 -0.00459 -2.69458 D75 1.42911 -0.00008 -0.00166 -0.00339 -0.00502 1.42409 D76 2.69117 0.00001 -0.00314 -0.00069 -0.00387 2.68730 D77 0.68861 0.00004 -0.00292 -0.00038 -0.00334 0.68528 D78 -1.47547 0.00003 -0.00329 -0.00045 -0.00377 -1.47925 D79 -0.32441 0.00000 -0.00160 0.00405 0.00248 -0.32194 D80 -2.33931 0.00011 -0.00174 0.00466 0.00294 -2.33637 D81 1.79050 0.00007 -0.00241 0.00537 0.00299 1.79349 D82 2.58322 -0.00013 -0.00148 0.00044 -0.00106 2.58216 D83 0.56832 -0.00002 -0.00162 0.00106 -0.00059 0.56772 D84 -1.58506 -0.00006 -0.00229 0.00177 -0.00054 -1.58560 D85 -3.10977 0.00002 -0.00313 0.00018 -0.00295 -3.11271 D86 -1.01739 0.00004 -0.00394 0.00074 -0.00321 -1.02060 D87 1.09071 0.00001 -0.00339 -0.00017 -0.00355 1.08715 D88 -1.05520 -0.00001 -0.00292 -0.00010 -0.00302 -1.05821 D89 1.03718 0.00001 -0.00374 0.00046 -0.00328 1.03391 D90 -3.13791 -0.00002 -0.00318 -0.00045 -0.00362 -3.14153 D91 1.05188 -0.00003 -0.00326 -0.00026 -0.00353 1.04835 D92 -3.13893 -0.00001 -0.00408 0.00029 -0.00379 3.14046 D93 -1.03084 -0.00004 -0.00352 -0.00061 -0.00414 -1.03497 D94 3.11954 0.00005 0.00065 0.00034 0.00099 3.12053 D95 -1.09531 0.00006 0.00085 0.00043 0.00127 -1.09403 D96 1.03424 0.00004 0.00047 0.00026 0.00073 1.03498 D97 -1.10815 -0.00003 -0.00070 0.00108 0.00037 -1.10778 D98 0.96019 -0.00001 -0.00051 0.00117 0.00066 0.96085 D99 3.08974 -0.00004 -0.00088 0.00100 0.00012 3.08986 D100 1.01553 -0.00001 -0.00048 0.00132 0.00084 1.01637 D101 3.08387 0.00000 -0.00028 0.00141 0.00113 3.08500 D102 -1.06977 -0.00002 -0.00066 0.00124 0.00059 -1.06918 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.173103 0.001800 NO RMS Displacement 0.043133 0.001200 NO Predicted change in Energy=-3.458883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.631400 -0.299307 -0.034026 2 12 0 2.726921 -1.132481 0.372603 3 17 0 0.727214 -0.906475 -1.832392 4 17 0 0.200464 -1.129644 1.981074 5 8 0 -2.535899 -1.004755 -0.204325 6 6 0 -3.139791 -1.862737 0.815411 7 1 0 -3.497103 -2.772080 0.324340 8 1 0 -2.321333 -2.131470 1.486422 9 6 0 -4.252254 -1.145848 1.561323 10 1 0 -5.060242 -0.827268 0.895423 11 1 0 -4.682048 -1.823825 2.305763 12 1 0 -3.866643 -0.269538 2.090636 13 6 0 -3.212651 -1.010436 -1.497827 14 1 0 -4.290216 -0.957577 -1.311677 15 1 0 -2.912265 -0.075866 -1.980011 16 6 0 -2.835306 -2.210868 -2.350899 17 1 0 -3.129975 -3.154511 -1.882755 18 1 0 -3.355676 -2.142032 -3.312104 19 1 0 -1.759019 -2.230041 -2.540452 20 8 0 -0.913846 1.697844 -0.171950 21 6 0 -1.780602 2.415920 0.749941 22 1 0 -2.642842 1.760640 0.905788 23 1 0 -2.137730 3.318090 0.242606 24 6 0 -0.034190 2.542873 -0.986419 25 1 0 0.872254 1.958951 -1.149205 26 1 0 0.229083 3.419598 -0.388777 27 6 0 -0.702848 2.914519 -2.297267 28 1 0 -0.033514 3.561368 -2.873588 29 1 0 -0.900082 2.019520 -2.893855 30 1 0 -1.641441 3.456389 -2.141371 31 6 0 -1.081239 2.733758 2.062538 32 1 0 -1.779850 3.246312 2.732449 33 1 0 -0.734053 1.819687 2.552471 34 1 0 -0.218684 3.388647 1.911414 35 6 0 3.011638 0.970583 0.554962 36 1 0 3.822645 1.196540 1.264075 37 1 0 3.298739 1.462561 -0.386843 38 1 0 2.139601 1.520145 0.942127 39 6 0 3.457287 -3.111885 0.330052 40 1 0 4.148097 -3.291394 -0.506676 41 1 0 4.006498 -3.388552 1.241853 42 1 0 2.655275 -3.856257 0.223542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.483942 0.000000 3 Cl 2.334225 2.985282 0.000000 4 Cl 2.332828 2.995025 3.856137 0.000000 5 O 2.038080 5.295888 3.648036 3.504175 0.000000 6 C 3.075366 5.928546 4.783202 3.612962 1.463106 7 H 3.802010 6.436543 5.096746 4.371997 2.080105 8 H 2.919667 5.265305 4.669987 2.758223 2.043074 9 C 4.046276 7.079698 6.030730 4.472488 2.466434 10 H 4.556014 7.810660 6.398585 5.380065 2.759213 11 H 4.920011 7.688165 6.872115 4.942290 3.402553 12 H 3.870642 6.868144 6.074484 4.158503 2.752866 13 C 3.051438 6.228316 3.955411 4.875071 1.459854 14 H 3.930985 7.218559 5.044636 5.571178 2.075111 15 H 3.006514 6.200939 3.735975 5.146817 2.039007 16 C 3.725476 6.286394 3.829078 5.399161 2.480349 17 H 4.220529 6.593822 4.464763 5.488268 2.791327 18 H 4.643610 7.182913 4.515101 6.456686 3.409359 19 H 3.358784 5.460237 2.904226 5.049222 2.749974 20 O 2.021735 4.643541 3.497517 3.724498 3.152165 21 C 3.050857 5.749026 4.898560 4.243976 3.630718 22 H 3.028618 6.122809 5.095920 4.194564 2.981811 23 H 3.928245 6.594643 5.510033 5.317119 4.364089 24 C 3.056420 4.793632 3.632273 4.727416 4.410883 25 H 2.933314 3.913137 2.949313 4.448524 4.614310 26 H 3.833606 5.247887 4.587708 5.129583 5.220541 27 C 3.931418 5.938833 4.106237 5.956125 4.806370 28 H 4.829637 6.339556 4.650206 6.754856 5.851186 29 H 3.691581 5.810337 3.512299 5.907061 4.365285 30 H 4.423386 6.816186 4.973990 6.435749 4.945100 31 C 3.714488 5.683817 5.629590 4.071274 4.607731 32 H 4.641522 6.712204 6.660989 4.861604 5.221860 33 H 3.345242 5.044350 5.366031 3.146168 4.338669 34 H 4.189997 5.611161 5.775714 4.538226 5.398872 35 C 3.902725 2.130070 3.800184 3.787803 5.937478 36 H 4.874540 2.723907 4.857208 4.364106 6.887160 37 H 4.321418 2.763689 3.783475 4.682506 6.337504 38 H 3.455681 2.775919 3.947312 3.443987 5.435970 39 C 4.975994 2.110281 4.122293 4.154763 6.375251 40 H 5.658585 2.730161 4.375821 5.142555 7.070780 41 H 5.716765 2.735465 5.134724 4.487205 7.111742 42 H 4.849790 2.728792 4.079889 4.068099 5.938216 6 7 8 9 10 6 C 0.000000 7 H 1.093493 0.000000 8 H 1.091946 1.772922 0.000000 9 C 1.519174 2.178305 2.169221 0.000000 10 H 2.183285 2.559655 3.090607 1.094422 0.000000 11 H 2.145045 2.495860 2.517725 1.094790 1.767827 12 H 2.166286 3.085300 2.493963 1.093977 1.778841 13 C 2.466333 2.550411 3.310122 3.233807 3.028991 14 H 2.582111 2.568658 3.617166 2.879413 2.341199 15 H 3.325517 3.594668 4.073189 3.934651 3.666952 16 C 3.199910 2.812443 3.872403 4.295054 4.171726 17 H 2.991468 2.269869 3.612738 4.141970 4.106125 18 H 4.142583 3.693331 4.908751 5.054358 4.726250 19 H 3.647364 3.394374 4.067140 4.921002 4.967000 20 O 4.313636 5.186496 4.403960 4.715484 4.970722 21 C 4.489832 5.481136 4.638270 4.410623 4.614702 22 H 3.658414 4.649021 3.948294 3.386385 3.541356 23 H 5.307843 6.240572 5.592718 5.112432 5.113828 24 C 5.683375 6.477545 5.761549 6.155462 6.337222 25 H 5.878905 6.606457 5.820401 6.576270 6.865715 26 H 6.379847 7.261534 6.390255 6.687942 6.903768 27 C 6.200777 6.856974 6.511360 6.631258 6.571235 28 H 7.258002 7.895300 7.526766 7.721663 7.663783 29 H 5.817807 6.329355 6.199799 6.411336 6.306328 30 H 6.267433 6.951046 6.696813 6.458086 6.265783 31 C 5.188519 6.258753 5.053730 5.035662 5.465852 32 H 5.623776 6.705892 5.546740 5.174493 5.543437 33 H 4.729186 5.803735 4.389483 4.706857 5.335550 34 H 6.108283 7.156912 5.922284 6.078971 6.499759 35 C 6.777582 7.511619 6.239466 7.632573 8.276681 36 H 7.618135 8.379245 6.990962 8.413034 9.117971 37 H 7.345590 8.038745 6.929025 8.222934 8.761284 38 H 6.271517 7.111771 5.790551 6.953182 7.572997 39 C 6.731819 6.962689 5.974182 8.050985 8.836709 40 H 7.543360 7.707746 6.868143 8.913243 9.634901 41 H 7.319795 7.584582 6.456122 8.563806 9.427935 42 H 6.156883 6.247987 5.416306 7.539889 8.315972 11 12 13 14 15 11 H 0.000000 12 H 1.768324 0.000000 13 C 4.157886 3.722056 0.000000 14 H 3.740292 3.496934 1.094802 0.000000 15 H 4.955335 4.185513 1.093688 1.767154 0.000000 16 C 5.024415 4.955769 1.520250 2.183456 2.168344 17 H 4.660830 4.965238 2.179923 2.549276 3.087865 18 H 5.781085 5.740812 2.143028 2.505595 2.498024 19 H 5.674055 5.452763 2.165075 3.088043 2.506898 20 O 5.721936 4.208194 3.791732 4.444110 3.226269 21 C 5.367905 3.655231 4.340868 4.682832 3.865527 22 H 4.355075 2.650128 3.712264 3.875525 3.431207 23 H 6.096676 4.390379 4.787556 5.032923 4.130238 24 C 7.176983 5.662652 4.794805 5.520208 4.016010 25 H 7.556220 6.157912 5.062139 5.931579 4.376449 26 H 7.672890 6.044187 5.718455 6.358889 4.961690 27 C 7.711927 6.277062 4.726890 5.369704 3.731565 28 H 8.799707 7.349302 5.735941 6.401558 4.723893 29 H 7.490700 6.235818 4.059249 4.781151 3.045429 30 H 7.543404 6.061678 4.778637 5.214163 3.757374 31 C 5.813480 4.096225 5.589106 5.942122 5.252509 32 H 5.857568 4.138578 6.169931 6.350557 5.875926 33 H 5.377983 3.793583 5.527925 5.940634 5.374116 34 H 6.873645 5.169337 6.319706 6.771658 5.865272 35 C 8.370593 7.155903 6.846909 7.779410 6.527923 36 H 9.085016 7.871324 7.873642 8.780275 7.583016 37 H 9.041206 7.776938 7.053240 8.019016 6.594051 38 H 7.718583 6.371578 6.403422 7.249916 6.050413 39 C 8.474155 8.050997 7.228092 8.207321 7.424621 40 H 9.382698 8.950626 7.769541 8.792034 7.896775 41 H 8.892193 8.510877 8.079443 9.014744 8.320071 42 H 7.893207 7.673721 6.744951 7.681086 7.081278 16 17 18 19 20 16 C 0.000000 17 H 1.093823 0.000000 18 H 1.095189 1.766095 0.000000 19 H 1.093020 1.779531 1.775529 0.000000 20 O 4.870099 5.602092 5.528811 4.663947 0.000000 21 C 5.668754 6.307265 6.305235 5.693163 1.454916 22 H 5.139643 5.672035 5.790475 5.346330 2.038354 23 H 6.146727 6.884495 6.628143 6.218568 2.072424 24 C 5.683847 6.545800 6.195920 5.307614 1.466707 25 H 5.707667 6.534786 6.274678 5.138757 2.052647 26 H 6.703921 7.532208 7.233814 6.364014 2.077917 27 C 5.551563 6.549496 5.799664 5.257483 2.458005 28 H 6.437543 7.461424 6.614970 6.052170 3.398022 29 H 4.683597 5.724102 4.850092 4.349878 2.740881 30 H 5.795431 6.781343 5.970891 5.701629 2.738703 31 C 6.855984 7.377966 7.604813 6.803397 2.468618 32 H 7.532279 8.005840 8.249491 7.602260 3.403417 33 H 6.686081 7.081972 7.547276 6.587012 2.733065 34 H 7.507902 8.104582 8.228868 7.332216 2.771727 35 C 7.263086 7.789627 8.073739 6.525700 4.057923 36 H 8.307032 8.784823 9.144166 7.574355 4.974719 37 H 7.414723 8.055028 8.113660 6.622255 4.224620 38 H 7.036631 7.589519 7.855450 6.433622 3.255194 39 C 6.898990 6.949127 7.786038 6.018911 6.518613 40 H 7.303192 7.408284 8.093088 6.336935 7.115323 41 H 7.816975 7.794049 8.746081 6.992079 7.216651 42 H 6.283433 6.196616 7.181287 5.456210 6.613855 21 22 23 24 25 21 C 0.000000 22 H 1.094138 0.000000 23 H 1.094915 1.766521 0.000000 24 C 2.465972 3.316233 2.556627 0.000000 25 H 3.294423 4.076545 3.583908 1.090461 0.000000 26 H 2.518508 3.560336 2.451684 1.093222 1.767883 27 C 3.270417 3.918491 2.944946 1.517744 2.170738 28 H 4.182622 4.933041 3.767966 2.144467 2.522232 29 H 3.769575 4.188259 3.613231 2.159162 2.487700 30 H 3.075976 3.628160 2.439011 2.179835 3.089560 31 C 1.520869 2.173392 2.183981 3.229379 3.838197 32 H 2.149393 2.507721 2.516456 4.167988 4.874237 33 H 2.167919 2.521612 3.090469 3.679205 4.037577 34 H 2.175961 3.088403 2.544137 3.024368 3.549868 35 C 5.009250 5.720176 5.667835 3.758327 2.908268 36 H 5.757396 6.499931 6.408623 4.663959 3.887158 37 H 5.291586 6.087867 5.778788 3.554572 2.591414 38 H 4.025835 4.788624 4.692281 3.080687 2.484429 39 C 7.626823 7.828445 8.523875 6.774939 5.880814 40 H 8.324782 8.581081 9.151957 7.194467 6.221745 41 H 8.211236 8.416700 9.150359 7.514929 6.643525 42 H 7.700279 7.751453 8.628123 7.045998 6.235401 26 27 28 29 30 26 H 0.000000 27 C 2.183102 0.000000 28 H 2.502666 1.094791 0.000000 29 H 3.083934 1.093545 1.768798 0.000000 30 H 2.563552 1.094935 1.769913 1.783378 0.000000 31 C 2.862913 4.379926 5.113512 5.010867 4.302194 32 H 3.715897 5.154421 5.880186 5.825316 4.880308 33 H 3.484005 4.971880 5.741631 5.452519 5.053148 34 H 2.343572 4.262887 4.791696 5.042759 4.295799 35 C 3.825040 5.070652 5.266884 5.319414 5.924576 36 H 4.537356 6.009550 6.130467 6.345851 6.823505 37 H 3.640437 4.665898 4.657553 4.921932 5.608841 38 H 3.004881 4.529622 4.842386 4.919737 5.249122 39 C 7.321085 7.779915 8.184211 7.464018 8.674514 40 H 7.772386 8.077824 8.369498 7.706397 9.040109 41 H 7.954792 8.627399 9.031054 8.392011 9.497297 42 H 7.694115 7.967112 8.476022 7.542114 8.805076 31 32 33 34 35 31 C 0.000000 32 H 1.095239 0.000000 33 H 1.093663 1.778015 0.000000 34 H 1.093490 1.769632 1.771496 0.000000 35 C 4.704595 5.733999 4.329114 4.256992 0.000000 36 H 5.200833 6.143748 4.776168 4.642922 1.100740 37 H 5.176835 6.221238 5.003051 4.622127 1.100666 38 H 3.619667 4.641874 3.307692 3.161064 1.101074 39 C 7.600742 8.580547 6.843018 7.633505 4.112874 40 H 8.381485 9.400749 7.701749 8.338998 4.536856 41 H 8.002579 8.928892 7.163540 8.014419 4.523673 42 H 7.795623 8.741362 7.009122 7.974784 4.851311 36 37 38 39 40 36 H 0.000000 37 H 1.752362 0.000000 38 H 1.743849 1.764391 0.000000 39 C 4.423619 4.632994 4.854548 0.000000 40 H 4.835600 4.830720 5.411469 1.099798 0.000000 41 H 4.588830 5.165933 5.260270 1.099799 1.756942 42 H 5.289254 5.392257 5.448667 1.099390 1.755223 41 42 41 H 0.000000 42 H 1.755423 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3337304 0.2545868 0.2216642 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 978.0506448067 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8768 LenP2D= 23650. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.36D-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= -0.003202 -0.015345 0.009360 Rot= 0.999999 0.000419 0.000937 0.000588 Ang= 0.14 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.972861127 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8768 LenP2D= 23650. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000596531 0.000670320 -0.000491981 2 12 0.000054900 -0.000438330 -0.000202800 3 17 0.000306280 -0.000184273 0.000368647 4 17 0.000022785 -0.000130941 0.000141214 5 8 0.000248570 -0.000170475 0.000132059 6 6 0.000130720 -0.000058909 -0.000037874 7 1 -0.000029759 -0.000006550 -0.000038710 8 1 0.000005958 -0.000011051 -0.000014688 9 6 -0.000041584 0.000036692 0.000021191 10 1 0.000009542 -0.000004592 -0.000017718 11 1 0.000038750 0.000014207 0.000009016 12 1 0.000008150 0.000014063 0.000004159 13 6 0.000061907 0.000239865 0.000075650 14 1 0.000010444 -0.000014310 0.000038143 15 1 -0.000046411 0.000048990 -0.000004286 16 6 -0.000037692 -0.000040521 -0.000034192 17 1 -0.000004885 -0.000003658 0.000050733 18 1 0.000008968 -0.000004973 0.000014522 19 1 -0.000001249 -0.000027425 0.000026907 20 8 -0.000517966 -0.000271431 -0.000089567 21 6 0.000306864 -0.000037978 0.000221801 22 1 -0.000031565 0.000007272 -0.000042293 23 1 -0.000001485 0.000024491 0.000001723 24 6 0.000031606 0.000136395 -0.000166160 25 1 -0.000019855 -0.000035828 0.000099337 26 1 0.000105142 -0.000032370 -0.000015002 27 6 0.000035631 -0.000000729 0.000056612 28 1 -0.000011150 -0.000020466 -0.000046233 29 1 -0.000046149 -0.000000750 -0.000060453 30 1 0.000009621 -0.000032441 -0.000003893 31 6 -0.000094710 0.000044758 0.000034779 32 1 0.000001284 -0.000001012 -0.000028639 33 1 0.000022428 -0.000011367 0.000002136 34 1 0.000035769 -0.000020597 -0.000003031 35 6 -0.000088254 0.000533014 -0.000158869 36 1 0.000005573 -0.000195945 0.000118410 37 1 0.000026558 -0.000106406 -0.000123146 38 1 -0.000101693 0.000263480 0.000033670 39 6 0.000279834 -0.000613174 0.000127732 40 1 0.000032736 0.000162316 -0.000090290 41 1 -0.000003200 0.000159811 0.000108280 42 1 -0.000125886 0.000120832 -0.000016894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670320 RMS 0.000165629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450887 RMS 0.000107094 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -5.52D-05 DEPred=-3.46D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.3203D+00 3.8324D-01 Trust test= 1.60D+00 RLast= 1.28D-01 DXMaxT set to 7.85D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00495 0.00495 0.00515 0.00549 Eigenvalues --- 0.00707 0.00770 0.00785 0.00870 0.00934 Eigenvalues --- 0.00948 0.01155 0.01338 0.01519 0.01620 Eigenvalues --- 0.02046 0.02689 0.03971 0.04298 0.04339 Eigenvalues --- 0.04394 0.04693 0.05274 0.05305 0.05310 Eigenvalues --- 0.05353 0.05366 0.05452 0.05481 0.05507 Eigenvalues --- 0.05523 0.05553 0.05568 0.05695 0.05774 Eigenvalues --- 0.05826 0.05846 0.05881 0.07032 0.08181 Eigenvalues --- 0.09001 0.09445 0.09475 0.09539 0.09632 Eigenvalues --- 0.09677 0.09731 0.11065 0.11192 0.12444 Eigenvalues --- 0.12763 0.12820 0.12898 0.12903 0.13607 Eigenvalues --- 0.14645 0.15783 0.15933 0.15987 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16015 Eigenvalues --- 0.16024 0.16052 0.16083 0.16167 0.16302 Eigenvalues --- 0.16837 0.17828 0.21216 0.21992 0.22009 Eigenvalues --- 0.22026 0.22178 0.23774 0.24277 0.24391 Eigenvalues --- 0.25301 0.30304 0.30326 0.30488 0.30746 Eigenvalues --- 0.34188 0.34195 0.34198 0.34244 0.34261 Eigenvalues --- 0.34263 0.34270 0.34279 0.34318 0.34347 Eigenvalues --- 0.34357 0.34367 0.34372 0.34383 0.34405 Eigenvalues --- 0.34414 0.34429 0.34456 0.34599 0.34878 Eigenvalues --- 0.35937 0.36451 0.36597 0.37086 0.37230 Eigenvalues --- 0.37233 0.37325 0.37404 0.37474 0.41915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.35790096D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53144 -0.34352 -0.39400 0.07454 0.13153 Iteration 1 RMS(Cart)= 0.03373794 RMS(Int)= 0.00017434 Iteration 2 RMS(Cart)= 0.00036389 RMS(Int)= 0.00004085 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41105 0.00011 0.00356 0.00090 0.00446 4.41550 R2 4.40841 0.00020 0.00135 0.00114 0.00248 4.41089 R3 3.85141 -0.00036 -0.00040 -0.00083 -0.00122 3.85019 R4 3.82053 -0.00023 0.00041 -0.00106 -0.00065 3.81988 R5 5.64137 -0.00013 -0.00654 -0.00193 -0.00848 5.63289 R6 5.65978 0.00007 -0.00570 -0.00059 -0.00628 5.65349 R7 4.02525 0.00045 0.00169 0.00184 0.00353 4.02878 R8 3.98785 0.00022 -0.00144 0.00105 -0.00039 3.98746 R9 2.76487 -0.00011 -0.00128 -0.00010 -0.00138 2.76349 R10 2.75872 -0.00010 -0.00083 -0.00022 -0.00105 2.75768 R11 2.06640 0.00004 0.00004 0.00012 0.00016 2.06656 R12 2.06348 -0.00001 0.00015 -0.00017 -0.00002 2.06346 R13 2.87082 0.00000 0.00027 -0.00004 0.00023 2.87105 R14 2.06816 0.00001 0.00005 0.00003 0.00008 2.06824 R15 2.06885 -0.00002 -0.00006 -0.00003 -0.00009 2.06877 R16 2.06732 0.00001 0.00001 0.00002 0.00003 2.06734 R17 2.06888 -0.00001 0.00022 -0.00006 0.00016 2.06903 R18 2.06677 0.00004 0.00004 0.00010 0.00014 2.06691 R19 2.87286 0.00002 0.00024 0.00001 0.00025 2.87311 R20 2.06703 0.00002 0.00001 0.00007 0.00008 2.06710 R21 2.06961 -0.00001 -0.00002 0.00000 -0.00002 2.06959 R22 2.06551 0.00000 0.00009 -0.00005 0.00004 2.06554 R23 2.74939 0.00000 -0.00026 0.00035 0.00009 2.74948 R24 2.77167 0.00014 -0.00053 0.00000 -0.00053 2.77114 R25 2.06762 0.00002 0.00029 -0.00003 0.00026 2.06788 R26 2.06909 0.00001 0.00010 0.00000 0.00010 2.06919 R27 2.87403 0.00001 -0.00006 0.00000 -0.00006 2.87397 R28 2.06067 -0.00001 -0.00017 -0.00011 -0.00028 2.06039 R29 2.06589 0.00000 0.00014 -0.00008 0.00006 2.06595 R30 2.86812 0.00001 -0.00005 0.00015 0.00010 2.86822 R31 2.06886 0.00001 0.00002 -0.00001 0.00001 2.06886 R32 2.06650 0.00003 0.00014 0.00008 0.00022 2.06672 R33 2.06913 -0.00002 -0.00001 -0.00003 -0.00005 2.06908 R34 2.06970 -0.00002 -0.00002 -0.00001 -0.00003 2.06967 R35 2.06672 0.00003 0.00003 0.00008 0.00011 2.06683 R36 2.06640 0.00001 0.00000 0.00005 0.00005 2.06644 R37 2.08010 0.00004 -0.00003 0.00019 0.00016 2.08026 R38 2.07996 0.00006 -0.00018 0.00007 -0.00010 2.07985 R39 2.08073 0.00023 -0.00049 0.00038 -0.00011 2.08062 R40 2.07832 0.00007 0.00032 0.00005 0.00037 2.07868 R41 2.07832 0.00004 0.00040 -0.00004 0.00036 2.07868 R42 2.07755 0.00001 -0.00142 0.00016 -0.00126 2.07629 A1 1.94482 -0.00029 -0.00435 -0.00049 -0.00491 1.93991 A2 1.97086 0.00012 -0.00229 -0.00100 -0.00315 1.96771 A3 1.86054 0.00034 0.00021 0.00200 0.00246 1.86300 A4 1.85688 0.00005 0.00016 -0.00115 -0.00106 1.85582 A5 2.04919 -0.00015 0.00428 0.00204 0.00632 2.05551 A6 1.77795 -0.00004 0.00208 -0.00162 0.00052 1.77847 A7 1.40154 -0.00010 0.00020 0.00049 0.00070 1.40223 A8 1.64890 -0.00026 -0.00120 -0.00299 -0.00419 1.64471 A9 1.86289 0.00032 0.00173 0.00331 0.00504 1.86793 A10 1.63668 0.00005 -0.00005 -0.00216 -0.00219 1.63449 A11 1.87934 0.00000 0.00004 0.00141 0.00141 1.88075 A12 2.64994 -0.00006 -0.00040 0.00007 -0.00034 2.64960 A13 1.41063 0.00021 -0.00181 -0.00137 -0.00341 1.40722 A14 1.40731 0.00016 -0.00169 -0.00167 -0.00356 1.40375 A15 2.12991 -0.00002 -0.00023 0.00091 0.00066 2.13057 A16 2.10433 0.00000 -0.00031 0.00066 0.00033 2.10466 A17 2.00857 0.00002 0.00169 -0.00053 0.00115 2.00972 A18 1.88549 0.00000 0.00032 -0.00036 -0.00004 1.88545 A19 1.83718 0.00001 0.00056 -0.00002 0.00054 1.83772 A20 1.94737 -0.00005 -0.00017 -0.00022 -0.00039 1.94697 A21 1.89255 0.00000 0.00004 0.00024 0.00028 1.89283 A22 1.95373 0.00002 -0.00035 0.00009 -0.00026 1.95347 A23 1.94259 0.00003 -0.00032 0.00025 -0.00007 1.94252 A24 1.95978 -0.00003 -0.00030 -0.00004 -0.00034 1.95943 A25 1.90617 -0.00002 0.00046 -0.00020 0.00026 1.90643 A26 1.93633 0.00000 -0.00049 0.00010 -0.00040 1.93593 A27 1.87986 0.00003 0.00029 0.00011 0.00040 1.88026 A28 1.89806 0.00002 -0.00005 0.00010 0.00005 1.89810 A29 1.88119 0.00001 0.00013 -0.00006 0.00008 1.88127 A30 1.88119 -0.00001 0.00049 -0.00076 -0.00027 1.88092 A31 1.83381 0.00002 -0.00005 0.00063 0.00058 1.83439 A32 1.96623 -0.00005 -0.00011 -0.00016 -0.00027 1.96595 A33 1.87972 -0.00002 -0.00030 -0.00002 -0.00032 1.87941 A34 1.95826 0.00000 0.00001 -0.00050 -0.00048 1.95777 A35 1.93819 0.00006 -0.00005 0.00084 0.00079 1.93898 A36 1.95431 -0.00005 -0.00034 -0.00023 -0.00057 1.95375 A37 1.90173 0.00001 0.00017 0.00013 0.00029 1.90202 A38 1.93433 0.00002 -0.00011 0.00003 -0.00008 1.93425 A39 1.87743 0.00002 0.00011 0.00005 0.00016 1.87759 A40 1.90113 0.00000 -0.00012 -0.00017 -0.00029 1.90084 A41 1.89311 0.00000 0.00033 0.00020 0.00053 1.89364 A42 2.12651 -0.00006 -0.00343 -0.00256 -0.00596 2.12055 A43 2.12143 -0.00016 0.00167 0.00126 0.00290 2.12434 A44 2.00954 0.00020 0.00074 0.00016 0.00090 2.01044 A45 1.83811 -0.00004 0.00024 -0.00020 0.00004 1.83815 A46 1.88324 -0.00003 0.00008 0.00009 0.00016 1.88340 A47 1.95634 0.00009 0.00015 0.00025 0.00040 1.95674 A48 1.87804 0.00000 -0.00049 -0.00021 -0.00070 1.87734 A49 1.94401 -0.00003 0.00011 -0.00032 -0.00021 1.94381 A50 1.95810 -0.00001 -0.00010 0.00035 0.00026 1.95836 A51 1.84723 -0.00010 0.00029 -0.00146 -0.00117 1.84606 A52 1.87853 0.00005 0.00001 0.00069 0.00070 1.87924 A53 1.93527 -0.00001 -0.00054 0.00020 -0.00034 1.93493 A54 1.88690 -0.00005 -0.00070 -0.00002 -0.00073 1.88617 A55 1.94809 0.00009 0.00098 0.00016 0.00113 1.94922 A56 1.96263 0.00001 -0.00005 0.00035 0.00030 1.96292 A57 1.90709 0.00004 0.00024 0.00037 0.00061 1.90770 A58 1.92862 0.00008 0.00032 0.00039 0.00071 1.92933 A59 1.95613 -0.00004 -0.00049 0.00000 -0.00049 1.95563 A60 1.88246 -0.00005 -0.00010 -0.00021 -0.00030 1.88216 A61 1.88245 0.00000 0.00028 -0.00017 0.00011 1.88257 A62 1.90509 -0.00004 -0.00025 -0.00040 -0.00065 1.90444 A63 1.90962 -0.00002 -0.00027 0.00011 -0.00016 1.90946 A64 1.93686 0.00000 0.00021 -0.00035 -0.00014 1.93672 A65 1.94831 0.00002 -0.00014 0.00016 0.00002 1.94833 A66 1.89612 0.00001 0.00003 -0.00008 -0.00005 1.89607 A67 1.88327 0.00001 0.00055 0.00013 0.00068 1.88394 A68 1.88815 -0.00002 -0.00037 0.00004 -0.00032 1.88783 A69 1.93511 -0.00032 -0.00235 -0.00205 -0.00439 1.93072 A70 1.98551 -0.00020 -0.00031 -0.00026 -0.00059 1.98492 A71 2.00097 0.00034 0.00401 0.00132 0.00531 2.00628 A72 1.84138 0.00022 -0.00127 0.00038 -0.00088 1.84050 A73 1.82817 0.00001 -0.00109 0.00044 -0.00064 1.82753 A74 1.85914 -0.00003 0.00064 0.00022 0.00084 1.85997 A75 1.96691 -0.00017 -0.00390 -0.00081 -0.00475 1.96215 A76 1.97368 -0.00017 -0.00399 -0.00066 -0.00469 1.96899 A77 1.96552 -0.00016 0.00848 -0.00059 0.00791 1.97343 A78 1.85045 0.00018 -0.00259 0.00127 -0.00141 1.84904 A79 1.84835 0.00018 0.00100 0.00046 0.00147 1.84982 A80 1.84865 0.00019 0.00107 0.00056 0.00164 1.85029 D1 -0.40235 0.00000 -0.01270 -0.00505 -0.01760 -0.41996 D2 -2.49113 0.00006 -0.00806 -0.00254 -0.01063 -2.50175 D3 1.85396 -0.00014 -0.00997 -0.00127 -0.01112 1.84284 D4 0.40120 -0.00002 0.01259 0.00495 0.01739 0.41859 D5 2.55626 -0.00001 0.00717 0.00266 0.00982 2.56609 D6 -1.75110 -0.00011 0.01211 0.00095 0.01318 -1.73792 D7 2.13584 -0.00035 -0.00843 -0.00824 -0.01665 2.11919 D8 -0.68941 -0.00038 -0.01307 -0.01208 -0.02511 -0.71453 D9 -0.00288 -0.00009 -0.00162 -0.00623 -0.00786 -0.01075 D10 -2.82814 -0.00013 -0.00626 -0.01007 -0.01633 -2.84447 D11 -2.15864 0.00008 -0.00756 -0.00723 -0.01482 -2.17345 D12 1.29930 0.00004 -0.01220 -0.01107 -0.02328 1.27601 D13 3.08019 0.00028 0.01347 0.01261 0.02605 3.10624 D14 -0.31482 0.00019 0.00886 0.00709 0.01593 -0.29889 D15 -1.00846 0.00006 0.01111 0.01517 0.02622 -0.98224 D16 1.87972 -0.00002 0.00650 0.00965 0.01610 1.89582 D17 1.01106 0.00003 0.01462 0.01365 0.02835 1.03941 D18 -2.38395 -0.00006 0.01001 0.00814 0.01823 -2.36572 D19 0.29217 0.00005 0.00974 0.00371 0.01351 0.30568 D20 -1.33227 -0.00004 0.00960 0.00537 0.01499 -1.31728 D21 2.13669 0.00000 0.00967 0.00501 0.01471 2.15140 D22 -0.29252 -0.00004 -0.00988 -0.00371 -0.01368 -0.30620 D23 1.34638 -0.00032 -0.01118 -0.00637 -0.01754 1.32885 D24 -2.11820 -0.00035 -0.01184 -0.00721 -0.01906 -2.13727 D25 -3.03295 -0.00007 0.00545 0.00119 0.00658 -3.02636 D26 -0.96099 -0.00014 0.00199 0.00004 0.00196 -0.95902 D27 1.18482 -0.00008 0.00585 0.00121 0.00701 1.19182 D28 1.84436 0.00004 0.00517 0.00101 0.00625 1.85061 D29 -2.36686 -0.00003 0.00172 -0.00014 0.00163 -2.36523 D30 -0.22106 0.00004 0.00558 0.00103 0.00667 -0.21439 D31 -0.60194 0.00002 0.00631 0.00285 0.00916 -0.59279 D32 1.47001 -0.00005 0.00285 0.00170 0.00454 1.47455 D33 -2.66737 0.00001 0.00671 0.00287 0.00958 -2.65779 D34 1.29576 0.00001 0.00621 0.00116 0.00735 1.30312 D35 -2.88901 0.00000 -0.00312 0.00174 -0.00134 -2.89035 D36 -0.79398 0.00001 0.00161 0.00156 0.00318 -0.79079 D37 2.77766 0.00000 0.00697 0.00305 0.00998 2.78764 D38 -1.40712 -0.00002 -0.00235 0.00363 0.00129 -1.40583 D39 0.68791 0.00000 0.00237 0.00345 0.00581 0.69373 D40 -1.09935 0.00002 0.00581 0.00051 0.00629 -1.09306 D41 0.99906 0.00001 -0.00352 0.00110 -0.00240 0.99666 D42 3.09409 0.00002 0.00121 0.00092 0.00212 3.09621 D43 -2.18799 -0.00004 -0.00718 -0.00373 -0.01091 -2.19890 D44 -0.16878 -0.00004 -0.00671 -0.00362 -0.01034 -0.17912 D45 1.94051 -0.00003 -0.00684 -0.00346 -0.01030 1.93021 D46 0.65337 0.00000 -0.00311 0.00010 -0.00300 0.65037 D47 2.67258 0.00000 -0.00264 0.00021 -0.00243 2.67015 D48 -1.50131 0.00001 -0.00277 0.00037 -0.00240 -1.50371 D49 -2.67842 0.00002 0.00487 0.00506 0.00994 -2.66848 D50 -0.67744 0.00000 0.00473 0.00500 0.00974 -0.66771 D51 1.43490 0.00006 0.00457 0.00635 0.01093 1.44584 D52 0.75863 -0.00001 0.00087 0.00124 0.00210 0.76073 D53 2.75961 -0.00003 0.00072 0.00118 0.00190 2.76150 D54 -1.41123 0.00003 0.00057 0.00253 0.00309 -1.40814 D55 1.04817 0.00000 0.00202 0.00003 0.00206 1.05022 D56 3.13217 0.00000 0.00250 0.00001 0.00251 3.13468 D57 -1.07987 0.00000 0.00266 -0.00013 0.00253 -1.07735 D58 -1.06729 0.00002 0.00198 0.00058 0.00257 -1.06473 D59 1.01671 0.00003 0.00246 0.00056 0.00302 1.01973 D60 3.08785 0.00002 0.00262 0.00042 0.00304 3.09089 D61 3.09474 -0.00001 0.00241 0.00003 0.00244 3.09718 D62 -1.10445 0.00000 0.00289 0.00000 0.00289 -1.10156 D63 0.96670 -0.00001 0.00304 -0.00013 0.00291 0.96961 D64 1.09089 -0.00003 0.00133 -0.00023 0.00110 1.09199 D65 -3.11765 -0.00003 0.00137 -0.00023 0.00114 -3.11651 D66 -1.03584 -0.00001 0.00180 0.00012 0.00193 -1.03391 D67 -1.03593 0.00002 0.00076 0.00125 0.00201 -1.03392 D68 1.03871 0.00002 0.00079 0.00126 0.00205 1.04077 D69 3.12053 0.00004 0.00123 0.00161 0.00284 3.12337 D70 -3.14066 0.00000 0.00117 0.00103 0.00219 -3.13846 D71 -1.06601 0.00001 0.00120 0.00103 0.00223 -1.06377 D72 1.01580 0.00003 0.00164 0.00138 0.00302 1.01883 D73 -0.69255 -0.00012 -0.00547 -0.00890 -0.01432 -0.70687 D74 -2.69458 -0.00009 -0.00506 -0.00860 -0.01361 -2.70818 D75 1.42409 -0.00012 -0.00509 -0.00928 -0.01432 1.40977 D76 2.68730 0.00001 -0.00123 -0.00390 -0.00518 2.68212 D77 0.68528 0.00003 -0.00082 -0.00360 -0.00447 0.68081 D78 -1.47925 0.00000 -0.00085 -0.00427 -0.00518 -1.48442 D79 -0.32194 0.00003 0.00336 0.00682 0.01024 -0.31170 D80 -2.33637 0.00011 0.00402 0.00723 0.01131 -2.32506 D81 1.79349 0.00008 0.00442 0.00622 0.01069 1.80418 D82 2.58216 -0.00008 -0.00146 0.00126 -0.00025 2.58190 D83 0.56772 0.00000 -0.00080 0.00168 0.00082 0.56855 D84 -1.58560 -0.00003 -0.00040 0.00066 0.00020 -1.58540 D85 -3.11271 0.00001 -0.00191 -0.00122 -0.00313 -3.11584 D86 -1.02060 0.00001 -0.00192 -0.00147 -0.00339 -1.02398 D87 1.08715 -0.00001 -0.00233 -0.00154 -0.00388 1.08327 D88 -1.05821 0.00001 -0.00143 -0.00152 -0.00295 -1.06116 D89 1.03391 0.00001 -0.00144 -0.00177 -0.00321 1.03070 D90 -3.14153 -0.00001 -0.00185 -0.00185 -0.00370 3.13795 D91 1.04835 -0.00002 -0.00205 -0.00177 -0.00382 1.04452 D92 3.14046 -0.00002 -0.00206 -0.00202 -0.00408 3.13638 D93 -1.03497 -0.00003 -0.00247 -0.00210 -0.00457 -1.03955 D94 3.12053 0.00004 0.00016 0.00166 0.00182 3.12235 D95 -1.09403 0.00006 0.00038 0.00187 0.00225 -1.09178 D96 1.03498 0.00004 -0.00005 0.00163 0.00158 1.03656 D97 -1.10778 -0.00003 0.00080 0.00006 0.00086 -1.10691 D98 0.96085 -0.00001 0.00102 0.00027 0.00129 0.96214 D99 3.08986 -0.00003 0.00059 0.00003 0.00062 3.09048 D100 1.01637 -0.00002 0.00056 0.00040 0.00096 1.01733 D101 3.08500 0.00000 0.00078 0.00061 0.00139 3.08639 D102 -1.06918 -0.00002 0.00035 0.00037 0.00072 -1.06846 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.133356 0.001800 NO RMS Displacement 0.033793 0.001200 NO Predicted change in Energy=-2.282573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.634458 -0.309695 -0.031281 2 12 0 2.716744 -1.125975 0.392316 3 17 0 0.729571 -0.937626 -1.821461 4 17 0 0.185454 -1.148351 1.986790 5 8 0 -2.539966 -1.008410 -0.210079 6 6 0 -3.147636 -1.873939 0.799942 7 1 0 -3.516814 -2.772542 0.297814 8 1 0 -2.329338 -2.160465 1.463734 9 6 0 -4.249513 -1.155830 1.560497 10 1 0 -5.057859 -0.821892 0.902534 11 1 0 -4.681507 -1.838393 2.299384 12 1 0 -3.852655 -0.289396 2.097723 13 6 0 -3.219266 -0.990725 -1.501511 14 1 0 -4.295838 -0.928827 -1.311950 15 1 0 -2.910544 -0.053380 -1.973096 16 6 0 -2.857265 -2.185243 -2.369638 17 1 0 -3.162917 -3.130632 -1.912088 18 1 0 -3.377701 -2.098778 -3.329369 19 1 0 -1.781363 -2.215382 -2.560059 20 8 0 -0.907287 1.687690 -0.179762 21 6 0 -1.750924 2.411558 0.758965 22 1 0 -2.618524 1.765770 0.925291 23 1 0 -2.105816 3.320082 0.261376 24 6 0 -0.035036 2.525347 -1.009165 25 1 0 0.862346 1.932505 -1.188123 26 1 0 0.248308 3.398780 -0.415841 27 6 0 -0.724596 2.904643 -2.306988 28 1 0 -0.059927 3.544494 -2.896379 29 1 0 -0.943554 2.012340 -2.900245 30 1 0 -1.654173 3.456275 -2.132576 31 6 0 -1.027921 2.714969 2.062098 32 1 0 -1.709281 3.235343 2.743617 33 1 0 -0.687145 1.794238 2.544128 34 1 0 -0.157816 3.357229 1.900255 35 6 0 2.964837 0.984733 0.561177 36 1 0 3.773232 1.224719 1.268791 37 1 0 3.246816 1.474474 -0.383273 38 1 0 2.086741 1.526311 0.945725 39 6 0 3.481149 -3.092604 0.370671 40 1 0 4.186017 -3.259709 -0.457109 41 1 0 4.028804 -3.347496 1.289953 42 1 0 2.699596 -3.857115 0.261613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.475098 0.000000 3 Cl 2.336583 2.980796 0.000000 4 Cl 2.334140 2.991701 3.852692 0.000000 5 O 2.037433 5.292420 3.645742 3.503389 0.000000 6 C 3.074712 5.925923 4.772962 3.611728 1.462377 7 H 3.805509 6.448051 5.088224 4.381487 2.079508 8 H 2.921136 5.261278 4.652393 2.760823 2.042852 9 C 4.039594 7.063588 6.023000 4.455415 2.465608 10 H 4.549816 7.797259 6.397491 5.364189 2.759072 11 H 4.914013 7.673237 6.860941 4.925565 3.401834 12 H 3.858738 6.838515 6.064404 4.129944 2.750651 13 C 3.050674 6.232262 3.962133 4.877008 1.459301 14 H 3.927994 7.219397 5.051179 5.568829 2.074497 15 H 3.002817 6.197742 3.749043 5.144401 2.039029 16 C 3.731818 6.310310 3.836983 5.414033 2.479781 17 H 4.229448 6.625659 4.468664 5.508383 2.790831 18 H 4.647966 7.206910 4.526781 6.470003 3.408911 19 H 3.367751 5.489653 2.912554 5.067618 2.748575 20 O 2.021393 4.623590 3.502394 3.732447 3.152065 21 C 3.045685 5.710396 4.901886 4.234390 3.641128 22 H 3.026401 6.091907 5.105168 4.181049 2.998551 23 H 3.927572 6.560614 5.523197 5.309790 4.375682 24 C 3.058272 4.782112 3.638219 4.745568 4.404617 25 H 2.933627 3.910356 2.942176 4.475481 4.602312 26 H 3.831442 5.217251 4.583864 5.143247 5.219208 27 C 3.939408 5.947684 4.136831 5.974235 4.796309 28 H 4.836698 6.351276 4.676341 6.777045 5.839155 29 H 3.703828 5.838473 3.558852 5.928552 4.348615 30 H 4.431454 6.817405 5.008532 6.446393 4.941056 31 C 3.699411 5.618144 5.613578 4.050086 4.616559 32 H 4.628455 6.643750 6.648429 4.835244 5.236774 33 H 3.325965 4.974374 5.341211 3.119437 4.344357 34 H 4.171852 5.534988 5.751905 4.519466 5.402495 35 C 3.870591 2.131937 3.790626 3.782511 5.905109 36 H 4.844827 2.722157 4.846573 4.361093 6.857871 37 H 4.286193 2.764932 3.771358 4.676360 6.299330 38 H 3.424964 2.781687 3.945911 3.442749 5.400658 39 C 4.984413 2.110074 4.125597 4.153741 6.398044 40 H 5.667530 2.726372 4.381842 5.141495 7.097057 41 H 5.720132 2.731741 5.135495 4.482539 7.132332 42 H 4.877078 2.734319 4.091895 4.078547 5.982527 6 7 8 9 10 6 C 0.000000 7 H 1.093579 0.000000 8 H 1.091938 1.773163 0.000000 9 C 1.519295 2.178296 2.169269 0.000000 10 H 2.183181 2.558426 3.090559 1.094465 0.000000 11 H 2.145309 2.497084 2.516892 1.094744 1.768080 12 H 2.166117 3.085203 2.494662 1.093991 1.778916 13 C 2.466148 2.549702 3.309523 3.234898 3.031231 14 H 2.582962 2.568561 3.617800 2.881775 2.344366 15 H 3.325716 3.594223 4.073009 3.936306 3.670261 16 C 3.198041 2.809844 3.869633 4.294648 4.172344 17 H 2.989084 2.266526 3.610021 4.139974 4.104045 18 H 4.141823 3.691851 4.906802 5.055689 4.728887 19 H 3.643198 3.389639 4.061305 4.918678 4.966567 20 O 4.320207 5.189546 4.419458 4.720655 4.969568 21 C 4.507546 5.495992 4.662044 4.428505 4.627270 22 H 3.680103 4.668719 3.973522 3.405784 3.556244 23 H 5.324781 6.253984 5.615338 5.130004 5.126557 24 C 5.684617 6.472914 5.773724 6.157601 6.331458 25 H 5.875489 6.597160 5.828516 6.574483 6.856119 26 H 6.388437 7.264343 6.409545 6.699312 6.907068 27 C 6.193463 6.841923 6.515279 6.623437 6.554789 28 H 7.249562 7.877683 7.530430 7.714235 7.646985 29 H 5.801080 6.304312 6.194918 6.392565 6.278654 30 H 6.264286 6.940778 6.703512 6.453379 6.252974 31 C 5.210020 6.278541 5.081495 5.060963 5.485834 32 H 5.652566 6.733782 5.580083 5.209123 5.573484 33 H 4.748866 5.823096 4.416303 4.728732 5.351832 34 H 6.124935 7.171108 5.945671 6.101240 6.516972 35 C 6.752136 7.496552 6.223759 7.591278 8.230679 36 H 7.597363 8.370524 6.981321 8.373563 9.072537 37 H 7.314430 8.015468 6.907801 8.178735 8.711729 38 H 6.243529 7.092232 5.776020 6.907962 7.520720 39 C 6.753534 7.005658 5.985435 8.057911 8.851761 40 H 7.568554 7.755053 6.880975 8.924976 9.656129 41 H 7.342532 7.632252 6.470333 8.567796 9.439079 42 H 6.197815 6.310417 5.441864 7.567969 8.354727 11 12 13 14 15 11 H 0.000000 12 H 1.768348 0.000000 13 C 4.159747 3.721227 0.000000 14 H 3.744033 3.497306 1.094884 0.000000 15 H 4.957486 4.185073 1.093762 1.767077 0.000000 16 C 5.024732 4.954024 1.520383 2.183295 2.169084 17 H 4.659667 4.962555 2.179668 2.547866 3.088187 18 H 5.783647 5.740451 2.143350 2.506340 2.498273 19 H 5.671608 5.449275 2.165149 3.087974 2.508750 20 O 5.729237 4.215566 3.777059 4.428350 3.203187 21 C 5.387327 3.674874 4.340658 4.682248 3.858082 22 H 4.374245 2.668592 3.721361 3.883231 3.434418 23 H 6.115351 4.410436 4.788590 5.032373 4.125614 24 C 7.181812 5.670075 4.769118 5.493399 3.980898 25 H 7.557558 6.161563 5.030212 5.899950 4.335276 26 H 7.687880 6.061233 5.698289 6.338806 4.931612 27 C 7.705336 6.275995 4.695323 5.332857 3.693204 28 H 8.793772 7.350139 5.700463 6.361128 4.682218 29 H 7.472388 6.224190 4.019169 4.734021 2.999309 30 H 7.539266 6.062904 4.756424 5.184683 3.731164 31 C 5.842782 4.123906 5.588691 5.944807 5.243168 32 H 5.896971 4.175526 6.177445 6.362250 5.874191 33 H 5.404705 3.815922 5.525835 5.941977 5.363069 34 H 6.900549 5.195065 6.312622 6.768439 5.849155 35 C 8.334146 7.103702 6.811772 7.738715 6.482308 36 H 9.051375 7.818812 7.840778 8.741160 7.537654 37 H 9.001669 7.724576 7.009842 7.970566 6.540257 38 H 7.678724 6.316670 6.362243 7.201535 5.998983 39 C 8.480681 8.038991 7.267635 8.245888 7.455459 40 H 9.394220 8.942604 7.815195 8.837738 7.933469 41 H 8.897520 8.492460 8.116721 9.050940 8.345852 42 H 7.918866 7.683223 6.808651 7.745131 7.136946 16 17 18 19 20 16 C 0.000000 17 H 1.093863 0.000000 18 H 1.095177 1.766222 0.000000 19 H 1.093039 1.779394 1.775874 0.000000 20 O 4.857734 5.595092 5.510019 4.654437 0.000000 21 C 5.669456 6.312221 6.301112 5.694332 1.454962 22 H 5.150152 5.685231 5.797691 5.357058 2.038521 23 H 6.147806 6.888623 6.623835 6.221504 2.072626 24 C 5.657343 6.526027 6.159489 5.284831 1.466425 25 H 5.673388 6.508627 6.230102 5.106502 2.051421 26 H 6.681559 7.517210 7.201371 6.343189 2.078212 27 C 5.518980 6.521189 5.754863 5.234067 2.457528 28 H 6.397847 7.426620 6.560612 6.021015 3.397903 29 H 4.643656 5.687899 4.796928 4.323341 2.740026 30 H 5.773245 6.761085 5.938138 5.689166 2.738470 31 C 6.855572 7.383998 7.600102 6.800027 2.468965 32 H 7.539629 8.019620 8.253341 7.605562 3.403611 33 H 6.685117 7.088136 7.542721 6.582331 2.734848 34 H 7.499201 8.102897 8.214904 7.320129 2.770476 35 C 7.248124 7.784770 8.054327 6.519912 4.004558 36 H 8.296355 8.786197 9.128229 7.572840 4.921372 37 H 7.389113 8.039214 8.082812 6.605756 4.164547 38 H 7.015017 7.577145 7.828015 6.422850 3.202650 39 C 6.964775 7.025387 7.856323 6.087095 6.512493 40 H 7.376995 7.492694 8.173583 6.412693 7.106013 41 H 7.884249 7.875339 8.817809 7.061325 7.202649 42 H 6.371604 6.294586 7.274643 5.544016 6.629425 21 22 23 24 25 21 C 0.000000 22 H 1.094274 0.000000 23 H 1.094970 1.766221 0.000000 24 C 2.466476 3.315643 2.556170 0.000000 25 H 3.293907 4.075632 3.582792 1.090312 0.000000 26 H 2.520259 3.561472 2.450860 1.093253 1.767321 27 C 3.270558 3.915562 2.945650 1.517796 2.171473 28 H 4.183844 4.931068 3.769275 2.144961 2.523338 29 H 3.768427 4.183425 3.613431 2.159807 2.489780 30 H 3.076005 3.624684 2.439987 2.179515 3.089778 31 C 1.520837 2.173321 2.184175 3.233331 3.840481 32 H 2.149232 2.508521 2.515143 4.170199 4.875370 33 H 2.167836 2.520251 3.090596 3.685873 4.043481 34 H 2.175966 3.088427 2.545979 3.028502 3.550866 35 C 4.930856 5.649470 5.590640 3.720040 2.894614 36 H 5.673165 6.423805 6.322075 4.624242 3.874358 37 H 5.211549 6.016594 5.698466 3.502375 2.557983 38 H 3.942868 4.711398 4.611234 3.053130 2.493480 39 C 7.604022 7.817763 8.505802 6.769703 5.877048 40 H 8.299961 8.571362 9.132197 7.182543 6.208080 41 H 8.176424 8.394370 9.118560 7.502735 6.636696 42 H 7.703943 7.767863 8.637369 7.058960 6.244752 26 27 28 29 30 26 H 0.000000 27 C 2.183381 0.000000 28 H 2.503859 1.094795 0.000000 29 H 3.084642 1.093664 1.768702 0.000000 30 H 2.563185 1.094911 1.769970 1.783043 0.000000 31 C 2.869937 4.383708 5.119728 5.012549 4.305464 32 H 3.720355 5.156315 5.884343 5.825397 4.881507 33 H 3.494430 4.976719 5.749427 5.454770 5.056587 34 H 2.351800 4.269306 4.801286 5.046871 4.302630 35 C 3.763206 5.052162 5.258923 5.320990 5.890677 36 H 4.470975 5.986552 6.117443 6.344232 6.782762 37 H 3.563014 4.638770 4.640608 4.917688 5.568419 38 H 2.956322 4.514815 4.841798 4.920406 5.214895 39 C 7.294377 7.799046 8.201458 7.505820 8.690546 40 H 7.735808 8.095394 8.383034 7.750865 9.056459 41 H 7.919225 8.638406 9.041163 8.426740 9.502696 42 H 7.688678 8.002760 8.507156 7.597393 8.841556 31 32 33 34 35 31 C 0.000000 32 H 1.095221 0.000000 33 H 1.093722 1.778016 0.000000 34 H 1.093514 1.770073 1.771356 0.000000 35 C 4.603107 5.628114 4.233718 4.144011 0.000000 36 H 5.089327 6.022928 4.673949 4.516578 1.100824 37 H 5.078587 6.118905 4.914059 4.511184 1.100610 38 H 3.515724 4.534644 3.212650 3.049823 1.101016 39 C 7.544571 8.521406 6.780842 7.561880 4.114310 40 H 8.320356 9.337285 7.635280 8.258929 4.532491 41 H 7.932223 8.852826 7.088763 7.928026 4.520106 42 H 7.767137 8.712147 6.972638 7.930744 4.858352 36 37 38 39 40 36 H 0.000000 37 H 1.751801 0.000000 38 H 1.743440 1.764850 0.000000 39 C 4.419413 4.634819 4.858954 0.000000 40 H 4.822781 4.827011 5.411181 1.099992 0.000000 41 H 4.579402 5.163583 5.257765 1.099989 1.756317 42 H 5.290760 5.398256 5.461215 1.098725 1.755820 41 42 41 H 0.000000 42 H 1.756129 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3342053 0.2547369 0.2222985 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 978.7821436447 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8770 LenP2D= 23670. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.34D-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= -0.003542 -0.011224 0.005092 Rot= 0.999999 0.000489 0.000802 0.000361 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.972904383 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8770 LenP2D= 23670. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000163468 0.000413118 -0.000716161 2 12 -0.000324874 -0.000413340 -0.000232091 3 17 0.000139477 -0.000076095 0.000474325 4 17 -0.000051274 0.000005193 0.000100810 5 8 0.000540951 0.000161148 0.000085196 6 6 -0.000143957 -0.000240186 0.000086988 7 1 0.000008635 0.000013561 0.000015241 8 1 0.000009537 0.000025635 -0.000012905 9 6 0.000023600 0.000042744 -0.000008895 10 1 0.000009063 -0.000011960 0.000007909 11 1 0.000010878 0.000001640 0.000011542 12 1 0.000006067 -0.000005028 0.000013789 13 6 -0.000198942 0.000109599 0.000036376 14 1 0.000010893 0.000009220 -0.000006629 15 1 -0.000005026 -0.000011009 0.000035471 16 6 -0.000000609 0.000028260 -0.000009714 17 1 0.000011298 0.000009889 0.000006546 18 1 0.000012108 -0.000014928 0.000012441 19 1 0.000012129 -0.000025754 0.000019133 20 8 -0.000616147 -0.000385080 0.000063420 21 6 0.000090471 0.000098162 0.000243135 22 1 -0.000018548 0.000025539 -0.000032513 23 1 0.000061701 0.000001974 -0.000005671 24 6 0.000114428 0.000121499 -0.000177923 25 1 -0.000017972 -0.000023697 -0.000032234 26 1 0.000039899 -0.000057775 -0.000007634 27 6 0.000017339 -0.000016594 0.000090998 28 1 -0.000005122 -0.000016921 -0.000010456 29 1 -0.000024079 0.000014948 -0.000035987 30 1 -0.000016940 -0.000012480 -0.000043352 31 6 -0.000020993 0.000007906 -0.000004730 32 1 -0.000006154 0.000008072 -0.000025861 33 1 -0.000013039 0.000020478 0.000005082 34 1 0.000014462 -0.000005097 -0.000012774 35 6 0.000130838 0.000310666 -0.000046200 36 1 0.000010097 -0.000172210 0.000138888 37 1 -0.000002056 -0.000066943 -0.000145117 38 1 -0.000115696 0.000182775 -0.000014676 39 6 0.001039769 -0.000152695 0.000191157 40 1 -0.000073682 0.000008332 -0.000083600 41 1 -0.000117203 0.000023105 0.000065597 42 1 -0.000377863 0.000064327 -0.000038921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039769 RMS 0.000178898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458881 RMS 0.000107973 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 9 10 11 12 13 14 DE= -4.33D-05 DEPred=-2.28D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.3203D+00 3.1064D-01 Trust test= 1.90D+00 RLast= 1.04D-01 DXMaxT set to 7.85D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00491 0.00497 0.00509 0.00548 Eigenvalues --- 0.00597 0.00768 0.00800 0.00861 0.00894 Eigenvalues --- 0.00947 0.01122 0.01339 0.01505 0.01654 Eigenvalues --- 0.02010 0.02473 0.04027 0.04321 0.04354 Eigenvalues --- 0.04440 0.04704 0.05243 0.05306 0.05309 Eigenvalues --- 0.05351 0.05367 0.05450 0.05484 0.05514 Eigenvalues --- 0.05547 0.05565 0.05616 0.05716 0.05775 Eigenvalues --- 0.05826 0.05844 0.05874 0.06976 0.07455 Eigenvalues --- 0.09005 0.09386 0.09503 0.09600 0.09636 Eigenvalues --- 0.09669 0.09713 0.10959 0.11195 0.11855 Eigenvalues --- 0.12734 0.12796 0.12879 0.12908 0.13971 Eigenvalues --- 0.14632 0.15292 0.15842 0.15979 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16014 0.16016 Eigenvalues --- 0.16026 0.16049 0.16075 0.16148 0.16282 Eigenvalues --- 0.16597 0.17012 0.21963 0.21995 0.22002 Eigenvalues --- 0.22161 0.22612 0.23845 0.24149 0.24522 Eigenvalues --- 0.26188 0.30310 0.30329 0.30504 0.30751 Eigenvalues --- 0.34188 0.34196 0.34197 0.34244 0.34262 Eigenvalues --- 0.34266 0.34269 0.34279 0.34318 0.34347 Eigenvalues --- 0.34361 0.34371 0.34376 0.34384 0.34409 Eigenvalues --- 0.34415 0.34434 0.34461 0.34603 0.34880 Eigenvalues --- 0.35898 0.36591 0.36826 0.37181 0.37228 Eigenvalues --- 0.37230 0.37326 0.37429 0.37904 0.42020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.38756815D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10049 -1.18809 -0.37848 0.56349 -0.09742 Iteration 1 RMS(Cart)= 0.03532184 RMS(Int)= 0.00020926 Iteration 2 RMS(Cart)= 0.00041372 RMS(Int)= 0.00001478 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41550 -0.00007 0.00311 -0.00005 0.00308 4.41859 R2 4.41089 0.00013 0.00390 0.00032 0.00424 4.41513 R3 3.85019 -0.00034 -0.00326 -0.00083 -0.00409 3.84610 R4 3.81988 -0.00017 -0.00171 -0.00025 -0.00196 3.81792 R5 5.63289 -0.00006 -0.00692 -0.00377 -0.01071 5.62217 R6 5.65349 0.00009 -0.00384 -0.00195 -0.00580 5.64769 R7 4.02878 0.00024 0.00465 -0.00028 0.00437 4.03314 R8 3.98746 0.00023 0.00156 -0.00006 0.00150 3.98896 R9 2.76349 0.00019 -0.00075 0.00035 -0.00041 2.76308 R10 2.75768 0.00004 -0.00071 -0.00008 -0.00079 2.75689 R11 2.06656 -0.00001 0.00015 -0.00011 0.00004 2.06661 R12 2.06346 -0.00001 -0.00014 0.00009 -0.00005 2.06342 R13 2.87105 -0.00003 0.00017 -0.00013 0.00004 2.87109 R14 2.06824 -0.00001 0.00004 -0.00002 0.00003 2.06826 R15 2.06877 0.00000 -0.00009 0.00004 -0.00005 2.06872 R16 2.06734 0.00000 0.00003 -0.00005 -0.00001 2.06733 R17 2.06903 -0.00001 0.00008 0.00004 0.00013 2.06916 R18 2.06691 -0.00002 0.00012 -0.00012 0.00001 2.06692 R19 2.87311 0.00000 0.00018 0.00002 0.00019 2.87330 R20 2.06710 -0.00002 0.00002 -0.00006 -0.00004 2.06706 R21 2.06959 -0.00001 -0.00004 -0.00002 -0.00006 2.06952 R22 2.06554 0.00001 0.00006 0.00006 0.00012 2.06566 R23 2.74948 0.00015 -0.00006 0.00073 0.00066 2.75014 R24 2.77114 0.00019 0.00018 0.00015 0.00033 2.77147 R25 2.06788 0.00000 0.00009 0.00018 0.00027 2.06815 R26 2.06919 -0.00002 0.00011 -0.00013 -0.00002 2.06917 R27 2.87397 -0.00002 0.00004 -0.00027 -0.00023 2.87374 R28 2.06039 0.00000 -0.00024 0.00023 -0.00001 2.06038 R29 2.06595 -0.00003 0.00002 -0.00008 -0.00006 2.06589 R30 2.86822 -0.00003 0.00019 -0.00040 -0.00021 2.86801 R31 2.06886 -0.00001 -0.00001 -0.00002 -0.00002 2.06884 R32 2.06672 0.00000 0.00020 -0.00003 0.00017 2.06689 R33 2.06908 0.00000 -0.00007 0.00007 0.00000 2.06908 R34 2.06967 -0.00001 -0.00002 -0.00002 -0.00005 2.06962 R35 2.06683 -0.00001 0.00013 -0.00013 0.00000 2.06683 R36 2.06644 0.00000 0.00004 0.00003 0.00007 2.06652 R37 2.08026 0.00006 0.00015 0.00009 0.00024 2.08049 R38 2.07985 0.00009 -0.00005 0.00000 -0.00006 2.07980 R39 2.08062 0.00018 0.00024 -0.00001 0.00023 2.08085 R40 2.07868 0.00002 0.00020 -0.00002 0.00017 2.07885 R41 2.07868 -0.00001 0.00012 -0.00004 0.00007 2.07875 R42 2.07629 0.00023 -0.00072 0.00009 -0.00064 2.07565 A1 1.93991 -0.00030 -0.00668 -0.00115 -0.00781 1.93210 A2 1.96771 0.00019 -0.00011 -0.00106 -0.00121 1.96650 A3 1.86300 0.00038 0.00507 0.00248 0.00754 1.87054 A4 1.85582 0.00004 -0.00103 -0.00143 -0.00247 1.85335 A5 2.05551 -0.00005 0.00179 0.00258 0.00436 2.05987 A6 1.77847 -0.00025 0.00153 -0.00161 -0.00004 1.77844 A7 1.40223 -0.00016 -0.00089 0.00024 -0.00066 1.40157 A8 1.64471 -0.00007 -0.00228 -0.00257 -0.00484 1.63987 A9 1.86793 0.00036 0.00471 0.00408 0.00879 1.87672 A10 1.63449 0.00012 0.00137 -0.00162 -0.00023 1.63426 A11 1.88075 0.00017 -0.00011 0.00176 0.00162 1.88237 A12 2.64960 -0.00035 -0.00234 -0.00126 -0.00361 2.64599 A13 1.40722 0.00027 0.00038 -0.00063 -0.00022 1.40700 A14 1.40375 0.00021 -0.00035 -0.00104 -0.00136 1.40239 A15 2.13057 0.00003 0.00040 0.00049 0.00088 2.13145 A16 2.10466 -0.00001 0.00017 0.00019 0.00035 2.10501 A17 2.00972 -0.00002 0.00082 0.00037 0.00119 2.01090 A18 1.88545 0.00000 0.00000 0.00020 0.00020 1.88566 A19 1.83772 -0.00002 0.00011 0.00004 0.00016 1.83787 A20 1.94697 0.00000 -0.00039 0.00002 -0.00037 1.94660 A21 1.89283 0.00000 0.00019 0.00019 0.00037 1.89320 A22 1.95347 0.00001 -0.00011 0.00015 0.00004 1.95351 A23 1.94252 0.00000 0.00023 -0.00058 -0.00036 1.94216 A24 1.95943 -0.00001 -0.00029 -0.00007 -0.00036 1.95908 A25 1.90643 -0.00001 0.00004 0.00018 0.00022 1.90665 A26 1.93593 0.00000 -0.00019 -0.00031 -0.00049 1.93544 A27 1.88026 0.00001 0.00038 -0.00003 0.00035 1.88061 A28 1.89810 0.00001 0.00010 0.00018 0.00028 1.89838 A29 1.88127 0.00000 -0.00002 0.00006 0.00003 1.88130 A30 1.88092 0.00002 -0.00006 0.00080 0.00075 1.88167 A31 1.83439 -0.00002 0.00010 -0.00048 -0.00037 1.83402 A32 1.96595 -0.00003 -0.00027 -0.00011 -0.00039 1.96557 A33 1.87941 -0.00001 -0.00025 -0.00024 -0.00048 1.87893 A34 1.95777 0.00003 -0.00014 0.00053 0.00039 1.95816 A35 1.93898 0.00000 0.00062 -0.00055 0.00007 1.93904 A36 1.95375 0.00000 -0.00057 0.00005 -0.00052 1.95323 A37 1.90202 0.00002 0.00037 0.00010 0.00047 1.90249 A38 1.93425 0.00001 -0.00004 -0.00003 -0.00007 1.93418 A39 1.87759 0.00000 0.00022 -0.00002 0.00020 1.87779 A40 1.90084 -0.00001 -0.00029 -0.00026 -0.00055 1.90029 A41 1.89364 -0.00001 0.00035 0.00017 0.00051 1.89416 A42 2.12055 0.00018 -0.00289 -0.00118 -0.00412 2.11643 A43 2.12434 -0.00020 -0.00023 0.00042 0.00012 2.12446 A44 2.01044 0.00000 0.00063 -0.00033 0.00023 2.01067 A45 1.83815 -0.00001 -0.00054 0.00141 0.00087 1.83902 A46 1.88340 -0.00007 0.00042 -0.00160 -0.00118 1.88222 A47 1.95674 0.00010 0.00064 0.00043 0.00107 1.95782 A48 1.87734 0.00002 -0.00055 0.00001 -0.00054 1.87679 A49 1.94381 -0.00002 -0.00031 0.00046 0.00015 1.94396 A50 1.95836 -0.00002 0.00027 -0.00065 -0.00038 1.95797 A51 1.84606 -0.00001 -0.00207 0.00201 -0.00005 1.84601 A52 1.87924 -0.00001 0.00113 -0.00115 -0.00002 1.87922 A53 1.93493 0.00001 -0.00019 -0.00006 -0.00025 1.93468 A54 1.88617 -0.00001 -0.00083 0.00008 -0.00075 1.88542 A55 1.94922 0.00001 0.00106 -0.00014 0.00092 1.95014 A56 1.96292 0.00001 0.00073 -0.00063 0.00010 1.96303 A57 1.90770 -0.00002 0.00057 -0.00036 0.00021 1.90791 A58 1.92933 0.00005 0.00088 0.00015 0.00103 1.93036 A59 1.95563 0.00004 -0.00041 0.00040 -0.00001 1.95563 A60 1.88216 -0.00002 -0.00035 -0.00011 -0.00046 1.88170 A61 1.88257 -0.00001 -0.00001 0.00007 0.00006 1.88263 A62 1.90444 -0.00005 -0.00070 -0.00018 -0.00088 1.90356 A63 1.90946 -0.00003 -0.00002 -0.00064 -0.00067 1.90879 A64 1.93672 0.00001 -0.00009 0.00023 0.00014 1.93686 A65 1.94833 0.00001 0.00008 0.00000 0.00008 1.94841 A66 1.89607 0.00000 0.00013 -0.00027 -0.00014 1.89593 A67 1.88394 0.00001 0.00046 0.00030 0.00076 1.88470 A68 1.88783 -0.00001 -0.00054 0.00039 -0.00015 1.88768 A69 1.93072 -0.00027 -0.00477 -0.00149 -0.00627 1.92445 A70 1.98492 -0.00015 -0.00190 -0.00040 -0.00232 1.98260 A71 2.00628 0.00021 0.00551 0.00152 0.00705 2.01332 A72 1.84050 0.00021 0.00037 0.00024 0.00058 1.84108 A73 1.82753 0.00004 -0.00006 0.00015 0.00012 1.82765 A74 1.85997 -0.00002 0.00073 -0.00004 0.00069 1.86067 A75 1.96215 0.00005 -0.00351 0.00013 -0.00337 1.95878 A76 1.96899 0.00003 -0.00351 -0.00021 -0.00371 1.96529 A77 1.97343 -0.00046 0.00305 -0.00025 0.00281 1.97624 A78 1.84904 0.00010 0.00044 0.00033 0.00078 1.84982 A79 1.84982 0.00016 0.00185 0.00000 0.00186 1.85168 A80 1.85029 0.00017 0.00202 0.00004 0.00207 1.85236 D1 -0.41996 0.00007 -0.01073 -0.00399 -0.01466 -0.43462 D2 -2.50175 0.00010 -0.00467 -0.00064 -0.00532 -2.50707 D3 1.84284 0.00009 -0.00934 0.00038 -0.00896 1.83389 D4 0.41859 -0.00008 0.01050 0.00386 0.01429 0.43288 D5 2.56609 0.00000 0.00564 0.00093 0.00659 2.57268 D6 -1.73792 -0.00031 0.00787 -0.00067 0.00719 -1.73073 D7 2.11919 -0.00033 -0.01500 -0.01020 -0.02517 2.09402 D8 -0.71453 -0.00035 -0.02065 -0.01440 -0.03503 -0.74956 D9 -0.01075 -0.00010 -0.00595 -0.00715 -0.01311 -0.02386 D10 -2.84447 -0.00012 -0.01160 -0.01135 -0.02297 -2.86744 D11 -2.17345 0.00006 -0.00828 -0.00865 -0.01693 -2.19038 D12 1.27601 0.00004 -0.01394 -0.01285 -0.02679 1.24923 D13 3.10624 0.00023 0.02002 0.01121 0.03120 3.13744 D14 -0.29889 0.00017 0.00820 0.00612 0.01433 -0.28456 D15 -0.98224 0.00013 0.01671 0.01373 0.03046 -0.95178 D16 1.89582 0.00006 0.00489 0.00864 0.01358 1.90940 D17 1.03941 -0.00002 0.01742 0.01213 0.02952 1.06893 D18 -2.36572 -0.00008 0.00560 0.00705 0.01265 -2.35307 D19 0.30568 0.00000 0.00888 0.00308 0.01201 0.31770 D20 -1.31728 -0.00012 0.00718 0.00428 0.01148 -1.30579 D21 2.15140 0.00010 0.00812 0.00462 0.01275 2.16415 D22 -0.30620 0.00001 -0.00890 -0.00308 -0.01201 -0.31821 D23 1.32885 -0.00008 -0.01150 -0.00541 -0.01692 1.31192 D24 -2.13727 -0.00031 -0.01364 -0.00729 -0.02095 -2.15821 D25 -3.02636 -0.00011 -0.00149 -0.00143 -0.00295 -3.02931 D26 -0.95902 -0.00014 -0.00567 -0.00244 -0.00813 -0.96715 D27 1.19182 -0.00012 -0.00168 -0.00157 -0.00326 1.18856 D28 1.85061 0.00005 -0.00060 -0.00143 -0.00202 1.84860 D29 -2.36523 0.00002 -0.00478 -0.00244 -0.00719 -2.37243 D30 -0.21439 0.00004 -0.00079 -0.00157 -0.00233 -0.21672 D31 -0.59279 0.00000 0.00112 0.00079 0.00190 -0.59088 D32 1.47455 -0.00002 -0.00306 -0.00022 -0.00327 1.47128 D33 -2.65779 0.00000 0.00093 0.00065 0.00159 -2.65619 D34 1.30312 -0.00007 0.00458 0.00169 0.00628 1.30940 D35 -2.89035 0.00011 0.00019 0.00206 0.00225 -2.88809 D36 -0.79079 0.00002 0.00251 0.00178 0.00429 -0.78650 D37 2.78764 -0.00009 0.00499 0.00365 0.00862 2.79626 D38 -1.40583 0.00009 0.00060 0.00401 0.00460 -1.40123 D39 0.69373 0.00000 0.00292 0.00373 0.00664 0.70036 D40 -1.09306 -0.00009 0.00324 0.00063 0.00387 -1.08919 D41 0.99666 0.00009 -0.00115 0.00100 -0.00016 0.99650 D42 3.09621 0.00000 0.00117 0.00071 0.00188 3.09809 D43 -2.19890 -0.00001 -0.00825 -0.00431 -0.01256 -2.21146 D44 -0.17912 -0.00002 -0.00798 -0.00398 -0.01196 -0.19108 D45 1.93021 -0.00003 -0.00786 -0.00464 -0.01250 1.91771 D46 0.65037 0.00001 -0.00298 -0.00035 -0.00333 0.64703 D47 2.67015 0.00000 -0.00271 -0.00002 -0.00273 2.66742 D48 -1.50371 -0.00001 -0.00258 -0.00069 -0.00327 -1.50699 D49 -2.66848 0.00001 0.00490 0.00155 0.00645 -2.66203 D50 -0.66771 0.00000 0.00464 0.00141 0.00605 -0.66166 D51 1.44584 -0.00003 0.00531 0.00036 0.00567 1.45150 D52 0.76073 -0.00002 -0.00033 -0.00240 -0.00272 0.75801 D53 2.76150 -0.00003 -0.00058 -0.00254 -0.00312 2.75839 D54 -1.40814 -0.00005 0.00008 -0.00358 -0.00350 -1.41164 D55 1.05022 0.00002 0.00212 0.00026 0.00239 1.05261 D56 3.13468 0.00001 0.00244 0.00030 0.00275 3.13743 D57 -1.07735 0.00000 0.00233 0.00030 0.00263 -1.07471 D58 -1.06473 0.00001 0.00248 -0.00012 0.00236 -1.06236 D59 1.01973 0.00000 0.00280 -0.00008 0.00273 1.02245 D60 3.09089 -0.00001 0.00269 -0.00008 0.00261 3.09350 D61 3.09718 -0.00001 0.00216 -0.00004 0.00211 3.09929 D62 -1.10156 -0.00001 0.00248 0.00000 0.00247 -1.09908 D63 0.96961 -0.00002 0.00236 0.00000 0.00236 0.97196 D64 1.09199 0.00002 0.00154 0.00180 0.00334 1.09533 D65 -3.11651 0.00003 0.00170 0.00187 0.00357 -3.11294 D66 -1.03391 0.00004 0.00233 0.00212 0.00445 -1.02945 D67 -1.03392 -0.00001 0.00192 0.00044 0.00236 -1.03156 D68 1.04077 0.00000 0.00208 0.00050 0.00259 1.04335 D69 3.12337 0.00000 0.00272 0.00075 0.00347 3.12684 D70 -3.13846 -0.00002 0.00190 0.00076 0.00266 -3.13580 D71 -1.06377 -0.00001 0.00207 0.00082 0.00289 -1.06088 D72 1.01883 0.00000 0.00270 0.00107 0.00377 1.02260 D73 -0.70687 -0.00010 -0.01494 -0.00770 -0.02264 -0.72951 D74 -2.70818 -0.00008 -0.01424 -0.00767 -0.02190 -2.73009 D75 1.40977 -0.00008 -0.01530 -0.00599 -0.02129 1.38848 D76 2.68212 -0.00001 -0.00378 -0.00305 -0.00684 2.67529 D77 0.68081 0.00001 -0.00308 -0.00301 -0.00610 0.67471 D78 -1.48442 0.00002 -0.00415 -0.00134 -0.00549 -1.48991 D79 -0.31170 0.00005 0.01131 0.00972 0.02104 -0.29066 D80 -2.32506 0.00007 0.01275 0.00918 0.02194 -2.30312 D81 1.80418 0.00006 0.01121 0.01076 0.02198 1.82616 D82 2.58190 0.00002 -0.00029 0.00480 0.00450 2.58640 D83 0.56855 0.00004 0.00115 0.00426 0.00540 0.57394 D84 -1.58540 0.00002 -0.00039 0.00584 0.00544 -1.57996 D85 -3.11584 -0.00003 -0.00126 -0.00551 -0.00677 -3.12261 D86 -1.02398 -0.00003 -0.00117 -0.00611 -0.00728 -1.03126 D87 1.08327 -0.00003 -0.00187 -0.00546 -0.00732 1.07595 D88 -1.06116 0.00001 -0.00173 -0.00314 -0.00487 -1.06603 D89 1.03070 0.00000 -0.00164 -0.00374 -0.00538 1.02531 D90 3.13795 0.00001 -0.00234 -0.00309 -0.00542 3.13253 D91 1.04452 0.00000 -0.00247 -0.00326 -0.00573 1.03879 D92 3.13638 -0.00001 -0.00238 -0.00386 -0.00624 3.13014 D93 -1.03955 0.00000 -0.00308 -0.00321 -0.00628 -1.04583 D94 3.12235 0.00000 0.00278 -0.00246 0.00033 3.12267 D95 -1.09178 0.00000 0.00323 -0.00272 0.00051 -1.09127 D96 1.03656 0.00000 0.00268 -0.00257 0.00011 1.03667 D97 -1.10691 0.00000 0.00075 -0.00007 0.00069 -1.10623 D98 0.96214 -0.00001 0.00120 -0.00033 0.00087 0.96302 D99 3.09048 0.00000 0.00065 -0.00018 0.00047 3.09095 D100 1.01733 0.00000 0.00097 -0.00051 0.00046 1.01779 D101 3.08639 -0.00001 0.00142 -0.00078 0.00064 3.08703 D102 -1.06846 0.00000 0.00086 -0.00062 0.00024 -1.06822 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.125548 0.001800 NO RMS Displacement 0.035341 0.001200 NO Predicted change in Energy=-2.276039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.639379 -0.317676 -0.033064 2 12 0 2.707345 -1.123736 0.413667 3 17 0 0.734264 -0.973428 -1.807984 4 17 0 0.169307 -1.158202 1.991347 5 8 0 -2.543350 -1.013153 -0.216148 6 6 0 -3.150616 -1.889378 0.784537 7 1 0 -3.532482 -2.776237 0.271096 8 1 0 -2.329786 -2.193949 1.437032 9 6 0 -4.239290 -1.173235 1.565717 10 1 0 -5.050724 -0.823287 0.919966 11 1 0 -4.669992 -1.862506 2.299074 12 1 0 -3.829726 -0.317939 2.111177 13 6 0 -3.229341 -0.970167 -1.502967 14 1 0 -4.304754 -0.906128 -1.307254 15 1 0 -2.918525 -0.026216 -1.959775 16 6 0 -2.876898 -2.151276 -2.393272 17 1 0 -3.187368 -3.102501 -1.951379 18 1 0 -3.398857 -2.044857 -3.350128 19 1 0 -1.801480 -2.185159 -2.586138 20 8 0 -0.907950 1.678394 -0.192475 21 6 0 -1.726334 2.409080 0.763707 22 1 0 -2.602396 1.776844 0.938471 23 1 0 -2.073345 3.326220 0.276498 24 6 0 -0.040400 2.508392 -1.034722 25 1 0 0.844353 1.903619 -1.235294 26 1 0 0.268413 3.373492 -0.441961 27 6 0 -0.751212 2.906409 -2.315228 28 1 0 -0.089533 3.539823 -2.914825 29 1 0 -0.996973 2.021928 -2.909860 30 1 0 -1.668430 3.470829 -2.117808 31 6 0 -0.980689 2.693373 2.058224 32 1 0 -1.642843 3.225691 2.749343 33 1 0 -0.653459 1.764339 2.533658 34 1 0 -0.099156 3.317440 1.887055 35 6 0 2.927906 0.994148 0.558341 36 1 0 3.728593 1.246340 1.270653 37 1 0 3.216539 1.472780 -0.389752 38 1 0 2.043598 1.536161 0.928110 39 6 0 3.503399 -3.078710 0.425769 40 1 0 4.221837 -3.240603 -0.391432 41 1 0 4.044823 -3.308991 1.355228 42 1 0 2.737885 -3.858873 0.317197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.471292 0.000000 3 Cl 2.338215 2.975126 0.000000 4 Cl 2.336385 2.988629 3.845548 0.000000 5 O 2.035268 5.289490 3.643937 3.500369 0.000000 6 C 3.073277 5.919414 4.759457 3.607339 1.462160 7 H 3.808816 6.456511 5.077186 4.390962 2.079484 8 H 2.922166 5.250269 4.626900 2.761431 2.042766 9 C 4.030812 7.041691 6.013155 4.429121 2.465133 10 H 4.541351 7.780375 6.397682 5.339358 2.759298 11 H 4.906242 7.650206 6.845756 4.899955 3.401522 12 H 3.843967 6.801775 6.051404 4.088112 2.748550 13 C 3.048650 6.240298 3.975325 4.878155 1.458881 14 H 3.924896 7.223466 5.064283 5.564309 2.074731 15 H 2.998611 6.203886 3.776655 5.140764 2.038390 16 C 3.733519 6.333918 3.843225 5.430510 2.479203 17 H 4.234080 6.652564 4.464607 5.531063 2.791265 18 H 4.647665 7.231897 4.539698 6.484544 3.408539 19 H 3.369890 5.518601 2.916130 5.088419 2.746056 20 O 2.020356 4.614077 3.512676 3.738427 3.149527 21 C 3.041630 5.679862 4.910142 4.222091 3.652302 22 H 3.030566 6.073067 5.122530 4.171975 3.020052 23 H 3.928112 6.532681 5.542084 5.299078 4.392466 24 C 3.057573 4.779152 3.649809 4.758674 4.397283 25 H 2.929330 3.918507 2.935556 4.499072 4.585058 26 H 3.823089 5.187057 4.580256 5.144615 5.215329 27 C 3.951646 5.970809 4.185340 5.992913 4.793836 28 H 4.846358 6.375750 4.719446 6.797718 5.833838 29 H 3.725262 5.887530 3.630904 5.957790 4.342704 30 H 4.444983 6.831237 5.061654 6.456807 4.948524 31 C 3.681901 5.556662 5.597683 4.020148 4.620932 32 H 4.615645 6.580049 6.637204 4.803849 5.250986 33 H 3.305003 4.912265 5.317048 3.084200 4.341380 34 H 4.146416 5.456314 5.723587 4.484899 5.399221 35 C 3.846578 2.134247 3.779274 3.781003 5.879093 36 H 4.819233 2.719308 4.834396 4.355427 6.830312 37 H 4.266271 2.765259 3.762580 4.677320 6.275853 38 H 3.399843 2.789313 3.936826 3.450077 5.371072 39 C 4.999644 2.110869 4.134002 4.153981 6.421974 40 H 5.683604 2.724518 4.394300 5.141696 7.124607 41 H 5.728618 2.729601 5.140094 4.477742 7.151512 42 H 4.905983 2.737008 4.105689 4.085829 6.022792 6 7 8 9 10 6 C 0.000000 7 H 1.093601 0.000000 8 H 1.091914 1.773400 0.000000 9 C 1.519313 2.178357 2.169014 0.000000 10 H 2.182956 2.557363 3.090238 1.094479 0.000000 11 H 2.145472 2.498306 2.515857 1.094720 1.768297 12 H 2.165775 3.085042 2.494735 1.093984 1.779100 13 C 2.466541 2.549723 3.309145 3.236983 3.034735 14 H 2.583487 2.566106 3.618023 2.886104 2.350286 15 H 3.325129 3.593932 4.072343 3.935628 3.670763 16 C 3.200310 2.814111 3.869416 4.299566 4.179308 17 H 2.993035 2.272652 3.611405 4.147116 4.112363 18 H 4.145028 3.696760 4.907346 5.062765 4.738629 19 H 3.642678 3.392569 4.057719 4.919839 4.970417 20 O 4.325864 5.191031 4.435307 4.724495 4.965733 21 C 4.528328 5.512926 4.690991 4.448725 4.639416 22 H 3.710178 4.694784 4.011243 3.431593 3.571461 23 H 5.349866 6.274479 5.646668 5.157373 5.147547 24 C 5.685378 6.467387 5.784709 6.160141 6.326470 25 H 5.867395 6.582322 5.831514 6.569333 6.843471 26 H 6.394674 7.264601 6.424769 6.709910 6.910934 27 C 6.193969 6.834984 6.525719 6.623589 6.546977 28 H 7.247878 7.867440 7.538802 7.714186 7.639094 29 H 5.795262 6.290443 6.200441 6.383767 6.260647 30 H 6.273141 6.943154 6.720415 6.461038 6.253591 31 C 5.228046 6.294610 5.108019 5.080522 5.497973 32 H 5.683113 6.762809 5.618411 5.243382 5.599508 33 H 4.758662 5.833078 4.436294 4.735445 5.351238 34 H 6.134974 7.178576 5.962687 6.116382 6.526783 35 C 6.731591 7.485648 6.211230 7.555201 8.190993 36 H 7.575788 8.360829 6.969019 8.332381 9.026779 37 H 7.295460 8.002510 6.895199 8.149519 8.679569 38 H 6.223728 7.079627 5.770546 6.871830 7.476393 39 C 6.768984 7.044078 5.985942 8.054784 8.860258 40 H 7.586948 7.796412 6.882044 8.927212 9.671792 41 H 7.356312 7.672986 6.471912 8.557587 9.439128 42 H 6.226698 6.363311 5.450440 7.579738 8.380963 11 12 13 14 15 11 H 0.000000 12 H 1.768344 0.000000 13 C 4.162603 3.721277 0.000000 14 H 3.748822 3.501041 1.094951 0.000000 15 H 4.957559 4.181870 1.093766 1.766822 0.000000 16 C 5.031569 4.955710 1.520486 2.183712 2.169225 17 H 4.669274 4.966968 2.179377 2.547057 3.088022 18 H 5.793317 5.744018 2.143758 2.508124 2.497742 19 H 5.674308 5.446564 2.165237 3.088340 2.510210 20 O 5.735743 4.222432 3.757808 4.411436 3.173556 21 C 5.410077 3.698184 4.337759 4.682706 3.843089 22 H 4.401257 2.696237 3.728237 3.890970 3.427943 23 H 6.144613 4.441938 4.791843 5.039864 4.117532 24 C 7.186937 5.678363 4.742253 5.469729 3.945068 25 H 7.555360 6.162889 4.992523 5.866274 4.290500 26 H 7.701740 6.077822 5.676917 6.322795 4.900851 27 C 7.706567 6.282255 4.672123 5.308400 3.663862 28 H 8.794914 7.357450 5.673777 6.333945 4.651016 29 H 7.464107 6.221758 3.989417 4.699284 2.964779 30 H 7.547363 6.075382 4.747306 5.173486 3.717127 31 C 5.867283 4.145819 5.582118 5.944095 5.224527 32 H 5.937687 4.212721 6.180966 6.372887 5.863280 33 H 5.416786 3.821393 5.514257 5.934303 5.341118 34 H 6.920560 5.213766 6.298721 6.762336 5.824686 35 C 8.301728 7.056802 6.783746 7.707325 6.446922 36 H 9.014367 7.764125 7.811448 8.707089 7.499283 37 H 8.975038 7.688379 6.982594 7.941717 6.507763 38 H 7.648711 6.271624 6.324215 7.159832 5.950089 39 C 8.473060 8.014810 7.314080 8.287987 7.499976 40 H 9.391624 8.923715 7.868319 8.887702 7.986035 41 H 8.884322 8.457327 8.157992 9.087243 8.381770 42 H 7.924012 7.673988 6.874984 7.807452 7.202002 16 17 18 19 20 16 C 0.000000 17 H 1.093841 0.000000 18 H 1.095144 1.766306 0.000000 19 H 1.093101 1.779079 1.776226 0.000000 20 O 4.835973 5.580900 5.480693 4.631961 0.000000 21 C 5.664553 6.315365 6.289557 5.686312 1.455314 22 H 5.158100 5.701003 5.799296 5.363003 2.039578 23 H 6.146245 6.894413 6.614973 6.216421 2.072054 24 C 5.621733 6.498137 6.113298 5.247638 1.466601 25 H 5.624127 6.467518 6.169913 5.054040 2.051528 26 H 6.650087 7.493947 7.159945 6.307182 2.078324 27 C 5.486786 6.494170 5.709298 5.205816 2.457370 28 H 6.358462 7.392244 6.506133 5.984498 3.397929 29 H 4.606149 5.654758 4.743588 4.295533 2.740460 30 H 5.757112 6.748595 5.910650 5.676903 2.738259 31 C 6.847047 7.385019 7.586081 6.785563 2.470044 32 H 7.541960 8.032954 8.250201 7.600646 3.404187 33 H 6.674605 7.086775 7.527690 6.567251 2.739334 34 H 7.479566 8.092359 8.189648 7.292870 2.768585 35 C 7.231974 7.776747 8.033655 6.508673 3.968086 36 H 8.282551 8.782052 9.109564 7.565166 4.881080 37 H 7.367351 8.023834 8.056120 6.586740 4.134321 38 H 6.988565 7.561193 7.794057 6.401779 3.160312 39 C 7.036711 7.100546 7.935199 6.165367 6.517074 40 H 7.455604 7.572901 8.261880 6.497003 7.109911 41 H 7.956241 7.954928 8.896448 7.139791 7.197177 42 H 6.464388 6.389613 7.375604 5.642385 6.649301 21 22 23 24 25 21 C 0.000000 22 H 1.094418 0.000000 23 H 1.094958 1.765975 0.000000 24 C 2.467100 3.315490 2.553625 0.000000 25 H 3.295441 4.076936 3.580820 1.090306 0.000000 26 H 2.522447 3.563204 2.449948 1.093220 1.766808 27 C 3.267726 3.910161 2.939612 1.517684 2.172020 28 H 4.182020 4.926507 3.763732 2.145007 2.523912 29 H 3.765229 4.176973 3.607302 2.160514 2.491716 30 H 3.071447 3.617004 2.432605 2.179413 3.090155 31 C 1.520718 2.173431 2.183789 3.238004 3.847304 32 H 2.148622 2.509812 2.512051 4.171510 4.879688 33 H 2.167828 2.518557 3.090358 3.696321 4.058059 34 H 2.175945 3.088601 2.547821 3.032291 3.555019 35 C 4.868897 5.598335 5.525441 3.693457 2.895765 36 H 5.600464 6.361855 6.243134 4.594871 3.876935 37 H 5.161310 5.976340 5.644643 3.477950 2.554962 38 H 3.873164 4.652235 4.536311 3.023407 2.500706 39 C 7.588158 7.817928 8.493849 6.775489 5.886702 40 H 8.284565 8.574006 9.121327 7.185502 6.211483 41 H 8.145704 8.380031 9.089645 7.499524 6.642674 42 H 7.708169 7.788831 8.647262 7.077331 6.261151 26 27 28 29 30 26 H 0.000000 27 C 2.183329 0.000000 28 H 2.504166 1.094783 0.000000 29 H 3.085199 1.093752 1.768468 0.000000 30 H 2.563064 1.094913 1.770004 1.782559 0.000000 31 C 2.876411 4.384646 5.122680 5.013278 4.303099 32 H 3.722791 5.152361 5.881688 5.821750 4.873387 33 H 3.506213 4.982526 5.758153 5.460425 5.057510 34 H 2.358509 4.272388 4.807037 5.049239 4.304076 35 C 3.706047 5.044804 5.258164 5.337548 5.867028 36 H 4.408024 5.973527 6.111987 6.356823 6.749658 37 H 3.508117 4.637435 4.645297 4.940263 5.553495 38 H 2.898993 4.495306 4.830431 4.920472 5.176843 39 C 7.269732 7.838139 8.238550 7.576032 8.724337 40 H 7.705737 8.137442 8.421972 7.827687 9.094995 41 H 7.883321 8.666337 9.068215 8.487012 9.522037 42 H 7.679956 8.054347 8.554588 7.677687 8.892097 31 32 33 34 35 31 C 0.000000 32 H 1.095197 0.000000 33 H 1.093719 1.777906 0.000000 34 H 1.093553 1.770573 1.771290 0.000000 35 C 4.518200 5.538233 4.161880 4.040578 0.000000 36 H 4.989140 5.912418 4.589759 4.395574 1.100950 37 H 5.009906 6.044850 4.858829 4.424981 1.100581 38 H 3.429666 4.445363 3.147056 2.946850 1.101140 39 C 7.489252 8.463349 6.721442 7.484951 4.115451 40 H 8.263121 9.277495 7.574570 8.177433 4.528735 41 H 7.859921 8.774690 7.014359 7.833581 4.516585 42 H 7.732458 8.677394 6.930687 7.874816 4.862722 36 37 38 39 40 36 H 0.000000 37 H 1.752261 0.000000 38 H 1.743715 1.765381 0.000000 39 C 4.412550 4.632863 4.866251 0.000000 40 H 4.810248 4.819400 5.413261 1.100082 0.000000 41 H 4.567078 5.157165 5.259547 1.100029 1.756938 42 H 5.287134 5.399575 5.473723 1.098387 1.756851 41 42 41 H 0.000000 42 H 1.757260 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3346097 0.2547767 0.2227060 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 979.3077217108 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8774 LenP2D= 23701. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.32D-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= -0.004089 -0.010654 0.004479 Rot= 0.999999 0.000769 0.000879 0.000311 Ang= 0.14 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.972950483 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8774 LenP2D= 23701. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000416401 0.000045588 -0.000614879 2 12 -0.000621676 -0.000316827 -0.000213385 3 17 0.000026680 0.000060089 0.000436164 4 17 -0.000106203 0.000132044 0.000007425 5 8 0.000349353 0.000261821 0.000078349 6 6 -0.000226195 -0.000329223 0.000166560 7 1 0.000034794 0.000020353 -0.000030211 8 1 0.000007531 0.000052978 -0.000009345 9 6 0.000070354 0.000056634 -0.000047161 10 1 -0.000005831 -0.000006187 0.000015532 11 1 -0.000008133 -0.000009108 0.000005599 12 1 0.000004803 -0.000017120 0.000017921 13 6 -0.000207166 0.000111204 -0.000050193 14 1 0.000039310 -0.000029424 0.000027433 15 1 -0.000016819 0.000016166 0.000015586 16 6 -0.000010180 0.000035652 0.000059860 17 1 0.000016222 -0.000013943 0.000010831 18 1 -0.000005171 -0.000012501 0.000002471 19 1 -0.000013496 -0.000030105 0.000016726 20 8 -0.000502843 -0.000507440 0.000135738 21 6 -0.000089983 0.000391357 0.000105235 22 1 0.000076698 -0.000012543 -0.000064915 23 1 0.000040413 -0.000000529 0.000019004 24 6 0.000034135 0.000178775 -0.000005350 25 1 -0.000100786 -0.000079203 -0.000069415 26 1 0.000046155 -0.000045126 -0.000019964 27 6 0.000003681 -0.000027209 0.000030747 28 1 -0.000001454 0.000003902 0.000008265 29 1 -0.000022888 -0.000001152 -0.000020796 30 1 -0.000014135 -0.000004112 -0.000077950 31 6 0.000044123 -0.000066048 -0.000036386 32 1 -0.000014572 0.000024291 -0.000013895 33 1 0.000005759 0.000054408 0.000019476 34 1 -0.000040435 0.000005517 -0.000018770 35 6 0.000252868 -0.000047769 0.000084534 36 1 -0.000024719 -0.000036694 0.000091459 37 1 -0.000016706 -0.000006940 -0.000095775 38 1 0.000006974 0.000018117 -0.000062031 39 6 0.001237560 0.000439744 0.000152362 40 1 -0.000112680 -0.000170474 -0.000001881 41 1 -0.000145941 -0.000130321 -0.000014577 42 1 -0.000405803 -0.000008644 -0.000040399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237560 RMS 0.000192451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558693 RMS 0.000118321 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 10 11 12 13 14 15 DE= -4.61D-05 DEPred=-2.28D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.3203D+00 3.5532D-01 Trust test= 2.03D+00 RLast= 1.18D-01 DXMaxT set to 7.85D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00436 0.00496 0.00505 0.00528 Eigenvalues --- 0.00550 0.00767 0.00790 0.00848 0.00889 Eigenvalues --- 0.00948 0.01110 0.01346 0.01460 0.01654 Eigenvalues --- 0.02190 0.02394 0.04260 0.04323 0.04361 Eigenvalues --- 0.04481 0.04713 0.05205 0.05303 0.05306 Eigenvalues --- 0.05339 0.05365 0.05447 0.05486 0.05517 Eigenvalues --- 0.05539 0.05558 0.05641 0.05715 0.05781 Eigenvalues --- 0.05826 0.05840 0.05869 0.06159 0.07325 Eigenvalues --- 0.09000 0.09172 0.09499 0.09516 0.09644 Eigenvalues --- 0.09667 0.09693 0.10845 0.11135 0.11808 Eigenvalues --- 0.12736 0.12819 0.12890 0.12920 0.13781 Eigenvalues --- 0.14622 0.14823 0.15820 0.15973 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16015 0.16022 Eigenvalues --- 0.16034 0.16050 0.16066 0.16122 0.16231 Eigenvalues --- 0.16825 0.16950 0.21958 0.21990 0.22014 Eigenvalues --- 0.22164 0.23044 0.23911 0.24218 0.24773 Eigenvalues --- 0.27926 0.30310 0.30350 0.30534 0.30759 Eigenvalues --- 0.34189 0.34197 0.34202 0.34244 0.34262 Eigenvalues --- 0.34267 0.34270 0.34279 0.34318 0.34350 Eigenvalues --- 0.34359 0.34374 0.34383 0.34398 0.34408 Eigenvalues --- 0.34416 0.34435 0.34464 0.34605 0.34890 Eigenvalues --- 0.35838 0.36591 0.36795 0.37115 0.37230 Eigenvalues --- 0.37230 0.37328 0.37444 0.38760 0.41539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.32745240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87817 -1.17464 -0.15139 0.56063 -0.11277 Iteration 1 RMS(Cart)= 0.02280757 RMS(Int)= 0.00009857 Iteration 2 RMS(Cart)= 0.00017994 RMS(Int)= 0.00002625 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41859 -0.00017 -0.00026 0.00041 0.00016 4.41875 R2 4.41513 0.00001 0.00269 0.00017 0.00287 4.41800 R3 3.84610 -0.00009 -0.00365 0.00021 -0.00344 3.84265 R4 3.81792 -0.00002 -0.00189 0.00017 -0.00172 3.81620 R5 5.62217 -0.00002 -0.00472 -0.00489 -0.00962 5.61256 R6 5.64769 0.00007 -0.00116 -0.00279 -0.00396 5.64373 R7 4.03314 -0.00006 0.00233 -0.00056 0.00177 4.03491 R8 3.98896 0.00010 0.00239 -0.00039 0.00200 3.99097 R9 2.76308 0.00025 0.00059 -0.00006 0.00053 2.76362 R10 2.75689 0.00007 0.00003 -0.00035 -0.00032 2.75657 R11 2.06661 -0.00001 -0.00001 0.00003 0.00003 2.06663 R12 2.06342 -0.00002 -0.00003 -0.00006 -0.00009 2.06333 R13 2.87109 -0.00006 -0.00021 0.00000 -0.00021 2.87088 R14 2.06826 0.00000 -0.00002 0.00004 0.00002 2.06829 R15 2.06872 0.00001 0.00000 0.00001 0.00001 2.06873 R16 2.06733 -0.00001 -0.00002 -0.00004 -0.00006 2.06727 R17 2.06916 -0.00004 -0.00006 0.00000 -0.00006 2.06910 R18 2.06692 0.00001 0.00000 0.00009 0.00009 2.06700 R19 2.87330 -0.00004 -0.00003 -0.00002 -0.00005 2.87325 R20 2.06706 0.00000 -0.00003 0.00002 -0.00001 2.06705 R21 2.06952 0.00001 -0.00004 0.00004 -0.00001 2.06952 R22 2.06566 -0.00001 0.00004 -0.00001 0.00003 2.06569 R23 2.75014 0.00022 0.00057 0.00054 0.00111 2.75125 R24 2.77147 0.00007 0.00101 -0.00052 0.00049 2.77197 R25 2.06815 -0.00006 0.00008 -0.00018 -0.00010 2.06805 R26 2.06917 -0.00003 -0.00011 0.00001 -0.00010 2.06907 R27 2.87374 -0.00002 -0.00017 -0.00005 -0.00022 2.87352 R28 2.06038 -0.00003 0.00023 -0.00008 0.00015 2.06053 R29 2.06589 -0.00003 -0.00013 0.00007 -0.00006 2.06583 R30 2.86801 0.00003 -0.00034 0.00034 0.00000 2.86801 R31 2.06884 0.00000 -0.00001 0.00002 0.00001 2.06885 R32 2.06689 0.00001 -0.00001 0.00016 0.00015 2.06704 R33 2.06908 0.00000 0.00002 -0.00008 -0.00006 2.06903 R34 2.06962 0.00002 -0.00005 0.00008 0.00003 2.06966 R35 2.06683 -0.00003 -0.00005 -0.00007 -0.00012 2.06671 R36 2.06652 -0.00003 0.00007 -0.00019 -0.00012 2.06640 R37 2.08049 0.00004 0.00015 -0.00002 0.00013 2.08062 R38 2.07980 0.00007 0.00006 -0.00003 0.00003 2.07982 R39 2.08085 -0.00002 0.00046 -0.00031 0.00014 2.08100 R40 2.07885 -0.00004 -0.00010 -0.00008 -0.00018 2.07868 R41 2.07875 -0.00006 -0.00020 -0.00007 -0.00027 2.07848 R42 2.07565 0.00030 0.00042 0.00000 0.00042 2.07607 A1 1.93210 -0.00024 -0.00506 -0.00060 -0.00556 1.92654 A2 1.96650 0.00027 0.00230 -0.00095 0.00129 1.96779 A3 1.87054 0.00026 0.00644 0.00132 0.00773 1.87828 A4 1.85335 0.00000 -0.00159 -0.00120 -0.00280 1.85055 A5 2.05987 0.00016 -0.00172 0.00340 0.00167 2.06154 A6 1.77844 -0.00044 0.00010 -0.00222 -0.00212 1.77632 A7 1.40157 -0.00018 -0.00160 0.00091 -0.00064 1.40093 A8 1.63987 0.00014 -0.00093 -0.00195 -0.00287 1.63700 A9 1.87672 0.00031 0.00495 0.00392 0.00888 1.88560 A10 1.63426 0.00014 0.00284 -0.00137 0.00145 1.63571 A11 1.88237 0.00029 -0.00002 0.00226 0.00223 1.88460 A12 2.64599 -0.00056 -0.00427 -0.00223 -0.00649 2.63951 A13 1.40700 0.00026 0.00357 -0.00071 0.00307 1.41007 A14 1.40239 0.00022 0.00244 -0.00109 0.00155 1.40394 A15 2.13145 0.00008 0.00033 0.00045 0.00079 2.13224 A16 2.10501 0.00012 0.00048 0.00056 0.00104 2.10605 A17 2.01090 -0.00020 -0.00008 -0.00017 -0.00025 2.01066 A18 1.88566 -0.00005 -0.00013 -0.00049 -0.00062 1.88504 A19 1.83787 -0.00001 -0.00011 -0.00002 -0.00012 1.83775 A20 1.94660 0.00001 -0.00032 -0.00007 -0.00039 1.94621 A21 1.89320 0.00001 0.00025 0.00042 0.00067 1.89387 A22 1.95351 0.00004 0.00031 0.00023 0.00053 1.95405 A23 1.94216 0.00000 -0.00001 -0.00009 -0.00010 1.94206 A24 1.95908 0.00001 -0.00015 0.00002 -0.00012 1.95895 A25 1.90665 -0.00002 -0.00011 0.00009 -0.00001 1.90664 A26 1.93544 0.00000 -0.00010 -0.00023 -0.00033 1.93511 A27 1.88061 -0.00001 0.00012 -0.00006 0.00006 1.88067 A28 1.89838 0.00001 0.00026 0.00016 0.00042 1.89880 A29 1.88130 0.00000 -0.00002 0.00002 0.00000 1.88130 A30 1.88167 0.00000 0.00005 -0.00015 -0.00011 1.88156 A31 1.83402 0.00001 0.00002 0.00014 0.00016 1.83418 A32 1.96557 -0.00004 -0.00032 -0.00030 -0.00062 1.96494 A33 1.87893 -0.00001 -0.00021 0.00004 -0.00017 1.87875 A34 1.95816 0.00001 0.00021 -0.00018 0.00002 1.95819 A35 1.93904 0.00003 0.00025 0.00048 0.00072 1.93977 A36 1.95323 0.00001 -0.00023 -0.00011 -0.00034 1.95289 A37 1.90249 0.00000 0.00020 0.00017 0.00036 1.90285 A38 1.93418 0.00002 0.00010 -0.00002 0.00009 1.93426 A39 1.87779 0.00000 0.00016 0.00005 0.00022 1.87801 A40 1.90029 -0.00002 -0.00034 -0.00031 -0.00065 1.89964 A41 1.89416 0.00000 0.00012 0.00023 0.00035 1.89451 A42 2.11643 0.00045 0.00092 0.00004 0.00091 2.11734 A43 2.12446 -0.00027 -0.00295 -0.00021 -0.00317 2.12129 A44 2.01067 -0.00018 -0.00030 -0.00059 -0.00092 2.00974 A45 1.83902 -0.00009 0.00090 -0.00172 -0.00083 1.83819 A46 1.88222 -0.00001 -0.00135 0.00085 -0.00050 1.88172 A47 1.95782 0.00009 0.00086 0.00045 0.00131 1.95913 A48 1.87679 0.00003 -0.00002 0.00007 0.00005 1.87685 A49 1.94396 0.00003 0.00011 0.00052 0.00062 1.94458 A50 1.95797 -0.00006 -0.00048 -0.00025 -0.00073 1.95724 A51 1.84601 -0.00007 0.00077 -0.00244 -0.00167 1.84434 A52 1.87922 0.00000 -0.00046 0.00127 0.00081 1.88002 A53 1.93468 0.00008 0.00009 0.00046 0.00055 1.93523 A54 1.88542 0.00003 -0.00027 -0.00004 -0.00030 1.88511 A55 1.95014 -0.00005 -0.00002 -0.00032 -0.00033 1.94981 A56 1.96303 0.00000 -0.00009 0.00092 0.00082 1.96385 A57 1.90791 -0.00004 -0.00017 -0.00011 -0.00028 1.90763 A58 1.93036 0.00002 0.00051 0.00039 0.00090 1.93125 A59 1.95563 0.00010 0.00026 0.00043 0.00069 1.95632 A60 1.88170 0.00001 -0.00024 -0.00001 -0.00025 1.88145 A61 1.88263 -0.00003 -0.00001 -0.00024 -0.00025 1.88238 A62 1.90356 -0.00005 -0.00038 -0.00049 -0.00086 1.90270 A63 1.90879 -0.00004 -0.00053 -0.00043 -0.00096 1.90783 A64 1.93686 0.00008 0.00011 0.00111 0.00122 1.93808 A65 1.94841 -0.00003 0.00021 -0.00058 -0.00037 1.94804 A66 1.89593 -0.00001 -0.00008 0.00000 -0.00008 1.89585 A67 1.88470 0.00001 0.00020 0.00001 0.00021 1.88491 A68 1.88768 -0.00001 0.00009 -0.00012 -0.00002 1.88766 A69 1.92445 -0.00006 -0.00339 -0.00023 -0.00362 1.92083 A70 1.98260 -0.00005 -0.00233 -0.00018 -0.00250 1.98010 A71 2.01332 0.00004 0.00363 0.00073 0.00438 2.01770 A72 1.84108 0.00009 0.00150 0.00005 0.00154 1.84262 A73 1.82765 0.00001 0.00071 -0.00034 0.00037 1.82802 A74 1.86067 -0.00001 0.00001 -0.00009 -0.00007 1.86060 A75 1.95878 0.00028 0.00025 0.00075 0.00103 1.95981 A76 1.96529 0.00021 -0.00018 0.00007 -0.00008 1.96521 A77 1.97624 -0.00053 -0.00385 -0.00004 -0.00391 1.97233 A78 1.84982 -0.00007 0.00223 -0.00032 0.00197 1.85180 A79 1.85168 0.00004 0.00091 -0.00026 0.00063 1.85231 A80 1.85236 0.00007 0.00100 -0.00028 0.00071 1.85306 D1 -0.43462 0.00013 0.00056 -0.00219 -0.00167 -0.43629 D2 -2.50707 0.00011 0.00442 0.00038 0.00481 -2.50226 D3 1.83389 0.00035 -0.00044 0.00275 0.00228 1.83616 D4 0.43288 -0.00013 -0.00078 0.00203 0.00131 0.43419 D5 2.57268 0.00006 -0.00191 -0.00024 -0.00212 2.57056 D6 -1.73073 -0.00040 -0.00383 -0.00203 -0.00585 -1.73657 D7 2.09402 -0.00024 -0.01231 -0.01077 -0.02306 2.07096 D8 -0.74956 -0.00022 -0.01543 -0.01413 -0.02954 -0.77910 D9 -0.02386 -0.00011 -0.00644 -0.00865 -0.01510 -0.03896 D10 -2.86744 -0.00009 -0.00956 -0.01202 -0.02158 -2.88902 D11 -2.19038 -0.00007 -0.00382 -0.01087 -0.01469 -2.20508 D12 1.24923 -0.00005 -0.00694 -0.01423 -0.02118 1.22805 D13 3.13744 0.00014 0.01069 0.00838 0.01903 -3.12671 D14 -0.28456 0.00011 0.00049 0.00499 0.00544 -0.27912 D15 -0.95178 0.00016 0.00818 0.01130 0.01952 -0.93226 D16 1.90940 0.00013 -0.00203 0.00791 0.00593 1.91533 D17 1.06893 -0.00007 0.00548 0.00994 0.01541 1.08435 D18 -2.35307 -0.00009 -0.00472 0.00656 0.00182 -2.35125 D19 0.31770 -0.00005 0.00061 0.00175 0.00236 0.32006 D20 -1.30579 -0.00016 -0.00233 0.00276 0.00044 -1.30535 D21 2.16415 0.00018 -0.00027 0.00404 0.00375 2.16790 D22 -0.31821 0.00006 -0.00047 -0.00179 -0.00224 -0.32045 D23 1.31192 0.00018 -0.00197 -0.00349 -0.00543 1.30649 D24 -2.15821 -0.00019 -0.00524 -0.00599 -0.01123 -2.16944 D25 -3.02931 -0.00013 -0.01007 -0.00088 -0.01095 -3.04026 D26 -0.96715 -0.00009 -0.01204 -0.00109 -0.01312 -0.98027 D27 1.18856 -0.00012 -0.01094 -0.00076 -0.01169 1.17687 D28 1.84860 0.00003 -0.00861 -0.00161 -0.01023 1.83837 D29 -2.37243 0.00007 -0.01058 -0.00182 -0.01240 -2.38483 D30 -0.21672 0.00004 -0.00948 -0.00148 -0.01098 -0.22769 D31 -0.59088 -0.00002 -0.00715 0.00049 -0.00665 -0.59754 D32 1.47128 0.00001 -0.00912 0.00028 -0.00882 1.46246 D33 -2.65619 -0.00001 -0.00801 0.00062 -0.00740 -2.66359 D34 1.30940 -0.00010 0.00028 0.00148 0.00175 1.31115 D35 -2.88809 0.00016 0.00338 0.00165 0.00498 -2.88312 D36 -0.78650 0.00001 0.00171 0.00130 0.00298 -0.78352 D37 2.79626 -0.00012 0.00002 0.00429 0.00435 2.80061 D38 -1.40123 0.00014 0.00312 0.00446 0.00758 -1.39365 D39 0.70036 0.00000 0.00145 0.00411 0.00559 0.70595 D40 -1.08919 -0.00014 -0.00141 0.00125 -0.00013 -1.08932 D41 0.99650 0.00012 0.00169 0.00142 0.00310 0.99960 D42 3.09809 -0.00002 0.00002 0.00108 0.00111 3.09920 D43 -2.21146 0.00000 -0.00409 -0.00319 -0.00727 -2.21873 D44 -0.19108 -0.00001 -0.00392 -0.00294 -0.00685 -0.19792 D45 1.91771 -0.00002 -0.00417 -0.00310 -0.00726 1.91045 D46 0.64703 0.00003 -0.00103 0.00011 -0.00092 0.64612 D47 2.66742 0.00002 -0.00086 0.00036 -0.00050 2.66692 D48 -1.50699 0.00001 -0.00111 0.00021 -0.00091 -1.50790 D49 -2.66203 0.00000 0.00004 0.00239 0.00243 -2.65960 D50 -0.66166 -0.00001 -0.00017 0.00244 0.00226 -0.65940 D51 1.45150 0.00001 -0.00004 0.00294 0.00290 1.45440 D52 0.75801 -0.00002 -0.00293 -0.00084 -0.00377 0.75424 D53 2.75839 -0.00003 -0.00315 -0.00080 -0.00394 2.75444 D54 -1.41164 -0.00001 -0.00302 -0.00029 -0.00331 -1.41494 D55 1.05261 0.00000 0.00068 -0.00044 0.00024 1.05285 D56 3.13743 -0.00001 0.00067 -0.00044 0.00023 3.13766 D57 -1.07471 -0.00002 0.00052 -0.00050 0.00002 -1.07469 D58 -1.06236 0.00003 0.00086 0.00008 0.00094 -1.06143 D59 1.02245 0.00001 0.00085 0.00008 0.00093 1.02338 D60 3.09350 0.00001 0.00070 0.00002 0.00072 3.09422 D61 3.09929 -0.00001 0.00033 -0.00056 -0.00023 3.09906 D62 -1.09908 -0.00003 0.00032 -0.00056 -0.00024 -1.09932 D63 0.97196 -0.00003 0.00017 -0.00062 -0.00044 0.97152 D64 1.09533 -0.00002 0.00125 0.00009 0.00134 1.09667 D65 -3.11294 -0.00001 0.00144 0.00019 0.00164 -3.11130 D66 -1.02945 -0.00001 0.00178 0.00058 0.00236 -1.02710 D67 -1.03156 0.00001 0.00128 0.00065 0.00193 -1.02964 D68 1.04335 0.00002 0.00146 0.00076 0.00222 1.04557 D69 3.12684 0.00002 0.00180 0.00114 0.00294 3.12978 D70 -3.13580 -0.00001 0.00123 0.00039 0.00163 -3.13418 D71 -1.06088 0.00000 0.00142 0.00050 0.00192 -1.05896 D72 1.02260 0.00000 0.00176 0.00088 0.00264 1.02524 D73 -0.72951 -0.00004 -0.01321 -0.00138 -0.01463 -0.74413 D74 -2.73009 -0.00002 -0.01301 -0.00101 -0.01406 -2.74415 D75 1.38848 0.00000 -0.01202 -0.00160 -0.01365 1.37483 D76 2.67529 0.00001 -0.00327 0.00175 -0.00148 2.67380 D77 0.67471 0.00002 -0.00307 0.00212 -0.00092 0.67379 D78 -1.48991 0.00004 -0.00208 0.00153 -0.00051 -1.49042 D79 -0.29066 0.00003 0.01405 0.00611 0.02012 -0.27054 D80 -2.30312 0.00002 0.01419 0.00675 0.02091 -2.28221 D81 1.82616 -0.00002 0.01456 0.00448 0.01900 1.84516 D82 2.58640 0.00010 0.00458 0.00300 0.00762 2.59403 D83 0.57394 0.00010 0.00472 0.00365 0.00841 0.58235 D84 -1.57996 0.00005 0.00509 0.00137 0.00650 -1.57346 D85 -3.12261 0.00000 -0.00421 0.00078 -0.00343 -3.12604 D86 -1.03126 0.00001 -0.00458 0.00120 -0.00338 -1.03464 D87 1.07595 0.00003 -0.00424 0.00142 -0.00282 1.07313 D88 -1.06603 -0.00003 -0.00244 -0.00075 -0.00319 -1.06923 D89 1.02531 -0.00002 -0.00282 -0.00033 -0.00315 1.02216 D90 3.13253 0.00000 -0.00247 -0.00012 -0.00259 3.12994 D91 1.03879 -0.00001 -0.00273 -0.00047 -0.00319 1.03560 D92 3.13014 0.00000 -0.00310 -0.00005 -0.00315 3.12699 D93 -1.04583 0.00002 -0.00276 0.00017 -0.00259 -1.04842 D94 3.12267 0.00003 -0.00087 0.00183 0.00097 3.12364 D95 -1.09127 0.00003 -0.00096 0.00199 0.00103 -1.09024 D96 1.03667 0.00004 -0.00090 0.00194 0.00103 1.03770 D97 -1.10623 -0.00002 0.00015 -0.00113 -0.00098 -1.10720 D98 0.96302 -0.00003 0.00005 -0.00097 -0.00092 0.96210 D99 3.09095 -0.00002 0.00011 -0.00103 -0.00091 3.09004 D100 1.01779 -0.00002 -0.00028 -0.00074 -0.00102 1.01677 D101 3.08703 -0.00002 -0.00037 -0.00059 -0.00096 3.08607 D102 -1.06822 -0.00001 -0.00031 -0.00064 -0.00096 -1.06917 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.090593 0.001800 NO RMS Displacement 0.022812 0.001200 NO Predicted change in Energy=-1.376386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.640572 -0.317360 -0.036421 2 12 0 2.704709 -1.129613 0.427539 3 17 0 0.742565 -0.990060 -1.797689 4 17 0 0.162158 -1.152937 1.994151 5 8 0 -2.541597 -1.015759 -0.218749 6 6 0 -3.143259 -1.904422 0.774739 7 1 0 -3.531207 -2.782935 0.251570 8 1 0 -2.318090 -2.219530 1.416595 9 6 0 -4.223737 -1.196063 1.573969 10 1 0 -5.039260 -0.835484 0.939292 11 1 0 -4.650463 -1.893994 2.301446 12 1 0 -3.807249 -0.349416 2.127555 13 6 0 -3.237121 -0.954502 -1.499504 14 1 0 -4.311091 -0.895156 -1.294770 15 1 0 -2.931352 -0.003188 -1.944400 16 6 0 -2.889463 -2.122165 -2.409169 17 1 0 -3.196853 -3.079794 -1.979121 18 1 0 -3.416891 -2.002218 -3.361411 19 1 0 -1.815081 -2.153211 -2.608269 20 8 0 -0.916193 1.676252 -0.202863 21 6 0 -1.722518 2.411720 0.760763 22 1 0 -2.601852 1.785365 0.939883 23 1 0 -2.065994 3.331984 0.277071 24 6 0 -0.049874 2.502534 -1.050468 25 1 0 0.825339 1.888386 -1.264398 26 1 0 0.276227 3.360446 -0.456573 27 6 0 -0.770458 2.915156 -2.320850 28 1 0 -0.108347 3.544490 -2.924261 29 1 0 -1.032986 2.037129 -2.918021 30 1 0 -1.679246 3.488591 -2.110987 31 6 0 -0.966877 2.689860 2.050674 32 1 0 -1.620764 3.228967 2.744426 33 1 0 -0.645213 1.758868 2.525927 34 1 0 -0.080911 3.305859 1.873674 35 6 0 2.925879 0.990313 0.554009 36 1 0 3.717476 1.244958 1.275654 37 1 0 3.230473 1.456333 -0.395389 38 1 0 2.039242 1.541233 0.904777 39 6 0 3.512084 -3.080742 0.466055 40 1 0 4.237742 -3.248032 -0.343519 41 1 0 4.044821 -3.299281 1.403167 42 1 0 2.748774 -3.863486 0.358295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.473603 0.000000 3 Cl 2.338302 2.970037 0.000000 4 Cl 2.337903 2.986534 3.839460 0.000000 5 O 2.033445 5.287189 3.644095 3.496574 0.000000 6 C 3.072490 5.909282 4.749008 3.602427 1.462442 7 H 3.810219 6.453765 5.067445 4.397093 2.079288 8 H 2.922939 5.233990 4.605521 2.760945 2.042882 9 C 4.025487 7.022968 6.006219 4.406187 2.464943 10 H 4.535297 7.766431 6.398786 5.316789 2.758963 11 H 4.902104 7.628523 6.834088 4.879028 3.401470 12 H 3.835579 6.775275 6.043076 4.052115 2.747914 13 C 3.047725 6.248960 3.991000 4.878534 1.458712 14 H 3.923009 7.227916 5.079505 5.558184 2.074482 15 H 2.997792 6.217725 3.806981 5.138474 2.038402 16 C 3.734269 6.350341 3.853206 5.444357 2.478525 17 H 4.235528 6.665106 4.463061 5.548209 2.790790 18 H 4.647822 7.252004 4.557496 6.497147 3.408162 19 H 3.371086 5.540071 2.924298 5.108062 2.744345 20 O 2.019445 4.623983 3.521955 3.740858 3.144696 21 C 3.042036 5.679121 4.918782 4.216638 3.657588 22 H 3.036650 6.076116 5.136381 4.169515 3.031890 23 H 3.930371 6.533613 5.556320 5.294105 4.401693 24 C 3.054344 4.792153 3.658485 4.762052 4.390766 25 H 2.919270 3.937386 2.928601 4.506396 4.567680 26 H 3.813569 5.180715 4.576348 5.137090 5.210362 27 C 3.960384 5.999215 4.220621 6.003198 4.796651 28 H 4.851470 6.402741 4.749248 6.806598 5.834070 29 H 3.741821 5.932233 3.683965 5.977820 4.345354 30 H 4.457346 6.854997 5.101141 6.464265 4.961189 31 C 3.675025 5.541073 5.592307 4.005622 4.621865 32 H 4.611976 6.563147 6.634479 4.789865 5.257950 33 H 3.297934 4.895767 5.308124 3.068101 4.339132 34 H 4.133933 5.433636 5.710686 4.467042 5.395331 35 C 3.844241 2.135181 3.770838 3.782286 5.874927 36 H 4.811960 2.717276 4.826058 4.348152 6.820563 37 H 4.273152 2.764192 3.760448 4.683242 6.281658 38 H 3.394351 2.793568 3.923281 3.459586 5.365128 39 C 5.013314 2.111928 4.143154 4.156142 6.432741 40 H 5.699219 2.726246 4.407869 5.144367 7.138490 41 H 5.737349 2.730422 5.146152 4.475614 7.157233 42 H 4.921227 2.735104 4.114574 4.088237 6.035772 6 7 8 9 10 6 C 0.000000 7 H 1.093615 0.000000 8 H 1.091868 1.773799 0.000000 9 C 1.519202 2.178646 2.168811 0.000000 10 H 2.182779 2.557293 3.090011 1.094490 0.000000 11 H 2.145369 2.498988 2.515731 1.094726 1.768352 12 H 2.165419 3.085050 2.494070 1.093952 1.779349 13 C 2.466443 2.548708 3.308859 3.236974 3.034732 14 H 2.581728 2.561854 3.616286 2.885800 2.350495 15 H 3.324652 3.592924 4.072413 3.933463 3.667652 16 C 3.201421 2.815668 3.869421 4.301551 4.182029 17 H 2.994682 2.275061 3.611533 4.150589 4.116859 18 H 4.146345 3.698137 4.907538 5.065458 4.742299 19 H 3.642897 3.394160 4.056716 4.920251 4.971612 20 O 4.328597 5.189331 4.445792 4.727279 4.961150 21 C 4.543984 5.524045 4.715220 4.464695 4.645103 22 H 3.732952 4.712414 4.043138 3.452751 3.579080 23 H 5.369183 6.288062 5.672863 5.180831 5.162038 24 C 5.685216 6.461514 5.790431 6.163475 6.324198 25 H 5.856044 6.564975 5.826135 6.562266 6.831489 26 H 6.397489 7.262173 6.432369 6.718226 6.914382 27 C 6.200096 6.834275 6.536716 6.633014 6.551221 28 H 7.251479 7.863725 7.546517 7.722911 7.643633 29 H 5.798755 6.286528 6.209632 6.388458 6.259473 30 H 6.289304 6.952947 6.740520 6.480689 6.268296 31 C 5.241381 6.305874 5.131271 5.092620 5.499775 32 H 5.705203 6.782853 5.651152 5.265580 5.609313 33 H 4.767241 5.842057 4.456095 4.737475 5.343755 34 H 6.142692 7.183953 5.978613 6.125368 6.527559 35 C 6.727753 7.484840 6.208571 7.545699 8.180795 36 H 7.565659 8.355602 6.960646 8.313269 9.006764 37 H 7.299886 8.006889 6.897956 8.153454 8.684600 38 H 6.224770 7.082020 5.778549 6.867715 7.466938 39 C 6.765546 7.052847 5.969601 8.038807 8.853847 40 H 7.585181 7.805576 6.865475 8.915378 9.671026 41 H 7.349085 7.680429 6.453888 8.533566 9.423693 42 H 6.223135 6.373158 5.430994 7.563657 8.376145 11 12 13 14 15 11 H 0.000000 12 H 1.768324 0.000000 13 C 4.162620 3.721120 0.000000 14 H 3.747749 3.501999 1.094920 0.000000 15 H 4.955572 4.179460 1.093812 1.766721 0.000000 16 C 5.034191 4.956494 1.520458 2.183681 2.169752 17 H 4.673581 4.969138 2.179110 2.546077 3.088235 18 H 5.796669 5.745684 2.143998 2.509220 2.497957 19 H 5.675552 5.445222 2.165286 3.088373 2.511848 20 O 5.741340 4.229939 3.740167 4.396559 3.148704 21 C 5.430077 3.719959 4.328311 4.675612 3.822429 22 H 4.425873 2.724122 3.723042 3.885919 3.409777 23 H 6.171581 4.473138 4.785573 5.037842 4.099652 24 C 7.192371 5.687822 4.723481 5.455451 3.921820 25 H 7.550236 6.162303 4.963957 5.842255 4.260656 26 H 7.712852 6.092255 5.661280 6.313177 4.880188 27 C 7.716734 6.298241 4.661897 5.301641 3.650741 28 H 8.804314 7.373278 5.662162 6.326827 4.638481 29 H 7.468782 6.232974 3.977468 4.688199 2.952055 30 H 7.567690 6.101142 4.747838 5.177843 3.713226 31 C 5.885865 4.160627 5.571278 5.935326 5.203104 32 H 5.968253 4.238641 6.174541 6.368779 5.843762 33 H 5.425479 3.821260 5.503131 5.922856 5.321193 34 H 6.935580 5.226001 6.284160 6.751443 5.801077 35 C 8.292993 7.043148 6.780987 7.703682 6.444862 36 H 8.995981 7.738814 7.804200 8.697416 7.492231 37 H 8.978127 7.691261 6.990061 7.950696 6.519028 38 H 7.648766 6.265077 6.312627 7.148477 5.933788 39 C 8.450101 7.987074 7.344119 8.311399 7.536544 40 H 9.371737 8.901127 7.903806 8.917592 8.030426 41 H 8.853796 8.419111 8.182308 9.103842 8.410554 42 H 7.899585 7.645940 6.909742 7.834877 7.243489 16 17 18 19 20 16 C 0.000000 17 H 1.093838 0.000000 18 H 1.095141 1.766440 0.000000 19 H 1.093115 1.778672 1.776462 0.000000 20 O 4.815553 5.565651 5.455370 4.610723 0.000000 21 C 5.653878 6.311684 6.272644 5.674288 1.455901 22 H 5.154382 5.704768 5.788886 5.359177 2.039416 23 H 6.135285 6.890583 6.596755 6.202863 2.072155 24 C 5.594388 6.475203 6.080301 5.217152 1.466863 25 H 5.585228 6.432081 6.126237 5.011220 2.050560 26 H 6.625198 7.473763 7.129893 6.277244 2.079122 27 C 5.465582 6.476387 5.680400 5.182875 2.458046 28 H 6.333317 7.369755 6.473294 5.956223 3.398373 29 H 4.583139 5.634425 4.711255 4.273941 2.741525 30 H 5.747532 6.742715 5.893383 5.665305 2.740030 31 C 6.836821 7.382475 7.570260 6.773518 2.471517 32 H 7.536826 8.037190 8.238484 7.593217 3.404975 33 H 6.667401 7.086534 7.515897 6.559948 2.743455 34 H 7.462852 8.082678 8.167654 7.273006 2.768632 35 C 7.230916 7.776269 8.032216 6.508337 3.975536 36 H 8.280524 8.780944 9.107454 7.565818 4.882921 37 H 7.369842 8.024660 8.058927 6.586597 4.156954 38 H 6.978169 7.555623 7.779832 6.391104 3.159065 39 C 7.082767 7.140639 7.988955 6.220166 6.533458 40 H 7.505434 7.614243 8.321846 6.554723 7.129614 41 H 8.000238 7.995617 8.947666 7.193299 7.207421 42 H 6.517727 6.436471 7.437470 5.705639 6.666001 21 22 23 24 25 21 C 0.000000 22 H 1.094364 0.000000 23 H 1.094906 1.765925 0.000000 24 C 2.467091 3.314878 2.552466 0.000000 25 H 3.296473 4.076163 3.580490 1.090387 0.000000 26 H 2.525267 3.565713 2.454597 1.093190 1.766654 27 C 3.264384 3.906764 2.932806 1.517685 2.171846 28 H 4.179488 4.923788 3.758466 2.144806 2.523805 29 H 3.761545 4.172307 3.598940 2.161219 2.491980 30 H 3.067323 3.613860 2.424236 2.179876 3.090358 31 C 1.520601 2.173732 2.183129 3.239300 3.852805 32 H 2.147828 2.510557 2.509319 4.170925 4.883774 33 H 2.168549 2.518864 3.090415 3.701090 4.067661 34 H 2.175530 3.088529 2.547623 3.032639 3.560620 35 C 4.865259 5.597930 5.520772 3.703548 2.919831 36 H 5.587484 6.351274 6.229075 4.602746 3.902604 37 H 5.175091 5.992263 5.658872 3.504902 2.593552 38 H 3.863848 4.647643 4.522584 3.018524 2.509860 39 C 7.593092 7.828392 8.501395 6.794142 5.908071 40 H 8.293186 8.588495 9.133391 7.207805 6.235007 41 H 8.141892 8.381319 9.087564 7.513183 6.662797 42 H 7.715740 7.802369 8.658139 7.095299 6.278278 26 27 28 29 30 26 H 0.000000 27 C 2.183886 0.000000 28 H 2.504247 1.094786 0.000000 29 H 3.086087 1.093831 1.768370 0.000000 30 H 2.564640 1.094882 1.769820 1.782049 0.000000 31 C 2.877722 4.381730 5.120298 5.011822 4.297076 32 H 3.723205 5.145728 5.875455 5.816293 4.862701 33 H 3.508477 4.984369 5.760314 5.464830 5.055901 34 H 2.358088 4.268742 4.803944 5.047422 4.297161 35 C 3.695871 5.062879 5.275293 5.368746 5.877991 36 H 4.395235 5.988819 6.128952 6.386026 6.754837 37 H 3.515246 4.673650 4.680097 4.987792 5.583788 38 H 2.875940 4.492966 4.825630 4.929328 5.168577 39 C 7.267112 7.877677 8.276198 7.635590 8.760547 40 H 7.705736 8.183935 8.466822 7.895667 9.138752 41 H 7.874827 8.699105 9.100145 8.540144 9.549315 42 H 7.678717 8.093998 8.591649 7.736486 8.930720 31 32 33 34 35 31 C 0.000000 32 H 1.095215 0.000000 33 H 1.093654 1.777817 0.000000 34 H 1.093490 1.770669 1.771173 0.000000 35 C 4.503556 5.521002 4.151125 4.017967 0.000000 36 H 4.963019 5.881359 4.567312 4.362646 1.101018 37 H 5.012241 6.044433 4.862772 4.419803 1.100595 38 H 3.416017 4.430395 3.143531 2.923648 1.101216 39 C 7.474754 8.446865 6.704328 7.461881 4.113983 40 H 8.250987 9.263315 7.559498 8.155992 4.526600 41 H 7.836210 8.747333 6.988696 7.801981 4.513725 42 H 7.721175 8.665412 6.915825 7.855126 4.860970 36 37 38 39 40 36 H 0.000000 37 H 1.753350 0.000000 38 H 1.744075 1.765410 0.000000 39 C 4.405601 4.626709 4.870769 0.000000 40 H 4.804099 4.811272 5.415598 1.099989 0.000000 41 H 4.557798 5.149158 5.263203 1.099885 1.758055 42 H 5.279786 5.394493 5.478418 1.098610 1.757371 41 42 41 H 0.000000 42 H 1.757790 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3346171 0.2545807 0.2225386 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 979.2164790860 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8772 LenP2D= 23690. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.32D-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= -0.000945 -0.003122 0.002759 Rot= 1.000000 0.000609 0.000567 0.000058 Ang= 0.10 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.972994133 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8772 LenP2D= 23690. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000672409 -0.000215434 -0.000294520 2 12 -0.000561608 -0.000164865 -0.000153618 3 17 -0.000026651 0.000087197 0.000296553 4 17 -0.000116397 0.000173975 -0.000065786 5 8 0.000060260 0.000267820 0.000065310 6 6 -0.000129623 -0.000296512 0.000049948 7 1 0.000027197 0.000007661 0.000007189 8 1 -0.000010355 0.000055447 0.000004834 9 6 0.000060905 0.000036232 -0.000015834 10 1 -0.000007870 -0.000003641 0.000020823 11 1 -0.000018003 -0.000004438 0.000004600 12 1 0.000011168 -0.000013282 0.000008663 13 6 -0.000194094 0.000085417 0.000033476 14 1 0.000010094 -0.000017280 -0.000005651 15 1 -0.000001227 -0.000007736 0.000020132 16 6 -0.000003398 0.000050727 0.000023694 17 1 0.000017917 -0.000003956 0.000002280 18 1 -0.000006281 -0.000022624 0.000001940 19 1 -0.000000341 -0.000030476 0.000009877 20 8 -0.000362391 -0.000127865 0.000175108 21 6 -0.000214490 0.000253803 -0.000025932 22 1 0.000049556 -0.000012076 0.000009445 23 1 0.000035823 -0.000020824 -0.000020499 24 6 0.000106598 -0.000111140 0.000029326 25 1 -0.000025718 0.000007402 -0.000141557 26 1 -0.000019376 -0.000030141 -0.000028672 27 6 0.000001112 0.000005348 -0.000001295 28 1 -0.000002236 0.000004897 0.000014983 29 1 0.000005694 -0.000012740 0.000023224 30 1 -0.000013728 0.000013206 -0.000049394 31 6 0.000058698 -0.000067830 -0.000078671 32 1 0.000008255 0.000026828 -0.000007263 33 1 -0.000003290 0.000008878 -0.000010668 34 1 -0.000008804 0.000051954 0.000014345 35 6 0.000240873 -0.000284687 0.000118491 36 1 -0.000047062 0.000103583 0.000014390 37 1 -0.000014872 0.000036084 -0.000021826 38 1 0.000026990 -0.000027521 -0.000056252 39 6 0.000751741 0.000614668 0.000025406 40 1 -0.000064186 -0.000209287 0.000065605 41 1 -0.000078269 -0.000163192 -0.000043100 42 1 -0.000215022 -0.000043577 -0.000019101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751741 RMS 0.000153296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404673 RMS 0.000090918 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 11 12 13 14 15 16 DE= -4.36D-05 DEPred=-1.38D-05 R= 3.17D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-02 DXNew= 1.3203D+00 2.6864D-01 Trust test= 3.17D+00 RLast= 8.95D-02 DXMaxT set to 7.85D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00396 0.00496 0.00500 0.00517 Eigenvalues --- 0.00549 0.00759 0.00785 0.00850 0.00891 Eigenvalues --- 0.00965 0.01096 0.01357 0.01416 0.01626 Eigenvalues --- 0.01990 0.02433 0.04150 0.04307 0.04365 Eigenvalues --- 0.04542 0.04731 0.05100 0.05220 0.05305 Eigenvalues --- 0.05318 0.05364 0.05371 0.05481 0.05490 Eigenvalues --- 0.05523 0.05542 0.05564 0.05767 0.05786 Eigenvalues --- 0.05828 0.05837 0.05868 0.06517 0.07488 Eigenvalues --- 0.08881 0.09027 0.09491 0.09561 0.09659 Eigenvalues --- 0.09677 0.09692 0.10906 0.11099 0.12051 Eigenvalues --- 0.12744 0.12843 0.12890 0.12972 0.13469 Eigenvalues --- 0.14487 0.14826 0.15803 0.15965 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16012 0.16017 0.16026 Eigenvalues --- 0.16040 0.16042 0.16056 0.16131 0.16225 Eigenvalues --- 0.16925 0.17335 0.20887 0.21991 0.22012 Eigenvalues --- 0.22135 0.22646 0.23956 0.24196 0.24718 Eigenvalues --- 0.25201 0.30306 0.30329 0.30488 0.30761 Eigenvalues --- 0.34189 0.34196 0.34198 0.34244 0.34261 Eigenvalues --- 0.34265 0.34270 0.34279 0.34318 0.34353 Eigenvalues --- 0.34364 0.34369 0.34376 0.34384 0.34412 Eigenvalues --- 0.34418 0.34435 0.34466 0.34601 0.34873 Eigenvalues --- 0.35849 0.36590 0.36627 0.37047 0.37230 Eigenvalues --- 0.37234 0.37328 0.37443 0.37491 0.41631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.18996316D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23479 -0.64406 -1.30119 1.07299 -0.36252 Iteration 1 RMS(Cart)= 0.06022945 RMS(Int)= 0.00057701 Iteration 2 RMS(Cart)= 0.00116081 RMS(Int)= 0.00002603 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00002603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41875 -0.00018 0.00042 -0.00035 0.00006 4.41881 R2 4.41800 -0.00011 0.00413 -0.00115 0.00297 4.42096 R3 3.84265 0.00012 -0.00491 0.00161 -0.00330 3.83935 R4 3.81620 0.00004 -0.00229 -0.00014 -0.00243 3.81377 R5 5.61256 -0.00005 -0.01419 -0.00198 -0.01615 5.59640 R6 5.64373 0.00001 -0.00601 0.00033 -0.00568 5.63805 R7 4.03491 -0.00016 0.00228 0.00030 0.00258 4.03749 R8 3.99097 -0.00003 0.00241 -0.00050 0.00190 3.99287 R9 2.76362 0.00019 0.00084 -0.00009 0.00075 2.76437 R10 2.75657 0.00006 -0.00053 -0.00037 -0.00090 2.75567 R11 2.06663 -0.00001 -0.00006 0.00013 0.00007 2.06670 R12 2.06333 -0.00003 -0.00011 -0.00014 -0.00025 2.06308 R13 2.87088 -0.00003 -0.00025 -0.00009 -0.00034 2.87053 R14 2.06829 0.00000 0.00001 0.00005 0.00006 2.06835 R15 2.06873 0.00001 0.00004 0.00000 0.00003 2.06876 R16 2.06727 -0.00001 -0.00010 -0.00003 -0.00013 2.06714 R17 2.06910 -0.00001 0.00000 -0.00004 -0.00004 2.06906 R18 2.06700 -0.00001 -0.00002 0.00014 0.00012 2.06713 R19 2.87325 -0.00001 -0.00001 0.00006 0.00005 2.87330 R20 2.06705 -0.00001 -0.00010 0.00007 -0.00002 2.06703 R21 2.06952 0.00001 -0.00003 0.00004 0.00002 2.06953 R22 2.06569 0.00000 0.00012 -0.00004 0.00007 2.06576 R23 2.75125 0.00010 0.00175 0.00046 0.00222 2.75347 R24 2.77197 0.00005 0.00055 -0.00022 0.00033 2.77230 R25 2.06805 -0.00003 -0.00006 -0.00004 -0.00009 2.06795 R26 2.06907 -0.00002 -0.00017 -0.00004 -0.00021 2.06887 R27 2.87352 -0.00002 -0.00039 -0.00012 -0.00052 2.87300 R28 2.06053 0.00000 0.00024 -0.00006 0.00017 2.06071 R29 2.06583 -0.00004 -0.00010 -0.00013 -0.00023 2.06561 R30 2.86801 -0.00001 -0.00009 0.00005 -0.00005 2.86796 R31 2.06885 -0.00001 -0.00001 0.00002 0.00000 2.06885 R32 2.06704 -0.00001 0.00020 0.00006 0.00026 2.06730 R33 2.06903 0.00001 -0.00003 -0.00003 -0.00006 2.06897 R34 2.06966 0.00001 0.00005 -0.00001 0.00005 2.06970 R35 2.06671 -0.00001 -0.00023 0.00009 -0.00013 2.06657 R36 2.06640 0.00001 -0.00015 0.00012 -0.00003 2.06637 R37 2.08062 0.00000 0.00020 -0.00005 0.00016 2.08078 R38 2.07982 0.00002 0.00001 0.00001 0.00002 2.07984 R39 2.08100 -0.00005 0.00015 0.00000 0.00014 2.08114 R40 2.07868 -0.00006 -0.00023 -0.00015 -0.00038 2.07830 R41 2.07848 -0.00005 -0.00037 -0.00010 -0.00047 2.07802 R42 2.07607 0.00019 0.00046 0.00027 0.00073 2.07681 A1 1.92654 -0.00008 -0.00764 0.00134 -0.00644 1.92010 A2 1.96779 0.00024 0.00037 0.00042 0.00080 1.96859 A3 1.87828 0.00005 0.01117 0.00072 0.01186 1.89014 A4 1.85055 -0.00002 -0.00441 -0.00193 -0.00633 1.84422 A5 2.06154 0.00018 0.00425 0.00455 0.00876 2.07029 A6 1.77632 -0.00036 -0.00363 -0.00566 -0.00927 1.76705 A7 1.40093 -0.00010 -0.00059 0.00075 0.00006 1.40098 A8 1.63700 0.00014 -0.00565 -0.00334 -0.00896 1.62804 A9 1.88560 0.00018 0.01373 0.00452 0.01825 1.90385 A10 1.63571 0.00004 0.00026 -0.00477 -0.00453 1.63118 A11 1.88460 0.00027 0.00399 0.00389 0.00779 1.89239 A12 2.63951 -0.00040 -0.00839 -0.00058 -0.00895 2.63056 A13 1.41007 0.00012 0.00285 -0.00308 -0.00029 1.40978 A14 1.40394 0.00010 0.00069 -0.00342 -0.00278 1.40116 A15 2.13224 0.00003 0.00135 0.00060 0.00190 2.13414 A16 2.10605 0.00008 0.00110 0.00106 0.00210 2.10815 A17 2.01066 -0.00012 0.00023 -0.00071 -0.00053 2.01012 A18 1.88504 -0.00002 -0.00037 -0.00044 -0.00081 1.88423 A19 1.83775 -0.00001 -0.00032 0.00004 -0.00028 1.83747 A20 1.94621 0.00000 -0.00033 -0.00034 -0.00067 1.94554 A21 1.89387 0.00001 0.00087 0.00060 0.00147 1.89533 A22 1.95405 0.00002 0.00069 0.00044 0.00112 1.95517 A23 1.94206 -0.00002 -0.00057 -0.00030 -0.00088 1.94119 A24 1.95895 0.00002 -0.00017 0.00008 -0.00010 1.95885 A25 1.90664 0.00000 0.00015 -0.00006 0.00009 1.90673 A26 1.93511 -0.00001 -0.00062 -0.00026 -0.00088 1.93424 A27 1.88067 -0.00002 0.00005 -0.00008 -0.00003 1.88064 A28 1.89880 0.00001 0.00061 0.00022 0.00083 1.89963 A29 1.88130 0.00001 0.00000 0.00010 0.00011 1.88141 A30 1.88156 0.00001 0.00100 -0.00080 0.00020 1.88176 A31 1.83418 -0.00001 -0.00076 0.00089 0.00013 1.83432 A32 1.96494 -0.00001 -0.00075 -0.00025 -0.00100 1.96394 A33 1.87875 0.00000 -0.00038 -0.00004 -0.00041 1.87834 A34 1.95819 0.00000 0.00076 -0.00088 -0.00013 1.95806 A35 1.93977 0.00000 0.00006 0.00116 0.00122 1.94099 A36 1.95289 0.00001 -0.00035 -0.00041 -0.00076 1.95213 A37 1.90285 0.00001 0.00060 0.00031 0.00091 1.90376 A38 1.93426 0.00002 -0.00001 0.00027 0.00027 1.93453 A39 1.87801 -0.00001 0.00022 0.00004 0.00025 1.87826 A40 1.89964 -0.00002 -0.00097 -0.00049 -0.00146 1.89817 A41 1.89451 -0.00001 0.00055 0.00030 0.00084 1.89535 A42 2.11734 0.00039 -0.00008 -0.00073 -0.00093 2.11641 A43 2.12129 -0.00031 -0.00331 -0.00038 -0.00379 2.11751 A44 2.00974 -0.00007 -0.00141 0.00043 -0.00109 2.00865 A45 1.83819 0.00001 -0.00055 -0.00043 -0.00098 1.83720 A46 1.88172 0.00001 -0.00127 0.00028 -0.00099 1.88073 A47 1.95913 -0.00007 0.00188 -0.00079 0.00109 1.96021 A48 1.87685 0.00001 0.00001 0.00042 0.00043 1.87728 A49 1.94458 0.00002 0.00108 -0.00007 0.00102 1.94560 A50 1.95724 0.00002 -0.00123 0.00058 -0.00065 1.95659 A51 1.84434 0.00006 -0.00155 0.00005 -0.00150 1.84284 A52 1.88002 -0.00002 0.00062 0.00056 0.00118 1.88120 A53 1.93523 0.00004 0.00061 0.00035 0.00096 1.93619 A54 1.88511 0.00004 -0.00038 0.00004 -0.00035 1.88477 A55 1.94981 -0.00009 -0.00030 -0.00072 -0.00101 1.94880 A56 1.96385 -0.00002 0.00087 -0.00023 0.00063 1.96449 A57 1.90763 -0.00003 -0.00049 0.00012 -0.00037 1.90725 A58 1.93125 -0.00004 0.00132 -0.00015 0.00117 1.93242 A59 1.95632 0.00007 0.00110 0.00032 0.00142 1.95773 A60 1.88145 0.00003 -0.00042 0.00015 -0.00027 1.88118 A61 1.88238 -0.00002 -0.00032 -0.00024 -0.00055 1.88183 A62 1.90270 -0.00001 -0.00128 -0.00021 -0.00150 1.90120 A63 1.90783 0.00000 -0.00149 -0.00016 -0.00165 1.90618 A64 1.93808 -0.00001 0.00169 -0.00022 0.00147 1.93955 A65 1.94804 0.00003 -0.00056 0.00048 -0.00008 1.94796 A66 1.89585 0.00001 -0.00021 0.00003 -0.00018 1.89568 A67 1.88491 -0.00003 0.00047 -0.00038 0.00010 1.88500 A68 1.88766 0.00001 0.00008 0.00024 0.00032 1.88798 A69 1.92083 0.00015 -0.00559 0.00130 -0.00429 1.91654 A70 1.98010 0.00002 -0.00330 0.00040 -0.00291 1.97719 A71 2.01770 -0.00006 0.00642 -0.00063 0.00580 2.02350 A72 1.84262 -0.00005 0.00198 -0.00006 0.00191 1.84453 A73 1.82802 -0.00006 0.00054 -0.00075 -0.00020 1.82781 A74 1.86060 -0.00002 0.00002 -0.00033 -0.00031 1.86029 A75 1.95981 0.00031 0.00099 0.00222 0.00320 1.96301 A76 1.96521 0.00022 -0.00050 0.00121 0.00068 1.96590 A77 1.97233 -0.00031 -0.00459 -0.00222 -0.00681 1.96553 A78 1.85180 -0.00016 0.00263 -0.00013 0.00248 1.85428 A79 1.85231 -0.00006 0.00093 -0.00058 0.00035 1.85266 A80 1.85306 -0.00003 0.00106 -0.00062 0.00043 1.85349 D1 -0.43629 0.00007 -0.00644 -0.00701 -0.01341 -0.44970 D2 -2.50226 0.00000 0.00411 -0.00574 -0.00163 -2.50389 D3 1.83616 0.00028 0.00189 0.00040 0.00223 1.83840 D4 0.43419 -0.00008 0.00590 0.00682 0.01264 0.44683 D5 2.57056 0.00015 -0.00086 0.00689 0.00607 2.57663 D6 -1.73657 -0.00022 -0.00623 0.00088 -0.00535 -1.74193 D7 2.07096 -0.00011 -0.03583 -0.01571 -0.05155 2.01941 D8 -0.77910 -0.00009 -0.04678 -0.01954 -0.06635 -0.84545 D9 -0.03896 -0.00014 -0.02367 -0.01634 -0.03996 -0.07892 D10 -2.88902 -0.00012 -0.03462 -0.02016 -0.05475 -2.94378 D11 -2.20508 -0.00016 -0.02472 -0.01786 -0.04260 -2.24768 D12 1.22805 -0.00014 -0.03567 -0.02169 -0.05739 1.17065 D13 -3.12671 0.00004 0.03221 0.01158 0.04372 -3.08299 D14 -0.27912 0.00005 0.01178 0.00882 0.02055 -0.25857 D15 -0.93226 0.00011 0.03480 0.01759 0.05244 -0.87982 D16 1.91533 0.00012 0.01437 0.01484 0.02927 1.94460 D17 1.08435 -0.00008 0.02892 0.01350 0.04242 1.12676 D18 -2.35125 -0.00007 0.00849 0.01075 0.01925 -2.33200 D19 0.32006 -0.00005 0.00624 0.00467 0.01090 0.33096 D20 -1.30535 -0.00006 0.00505 0.00891 0.01399 -1.29137 D21 2.16790 0.00019 0.00906 0.00860 0.01766 2.18557 D22 -0.32045 0.00005 -0.00608 -0.00476 -0.01083 -0.33128 D23 1.30649 0.00019 -0.01189 -0.00731 -0.01917 1.28732 D24 -2.16944 -0.00009 -0.02003 -0.00941 -0.02948 -2.19892 D25 -3.04026 -0.00008 -0.01346 -0.00069 -0.01417 -3.05443 D26 -0.98027 -0.00002 -0.01692 0.00038 -0.01654 -0.99681 D27 1.17687 -0.00008 -0.01435 -0.00026 -0.01462 1.16225 D28 1.83837 0.00001 -0.01255 -0.00099 -0.01352 1.82485 D29 -2.38483 0.00006 -0.01600 0.00008 -0.01589 -2.40072 D30 -0.22769 0.00001 -0.01344 -0.00056 -0.01397 -0.24166 D31 -0.59754 -0.00003 -0.00664 0.00218 -0.00448 -0.60201 D32 1.46246 0.00003 -0.01010 0.00325 -0.00685 1.45561 D33 -2.66359 -0.00002 -0.00753 0.00261 -0.00493 -2.66852 D34 1.31115 -0.00008 0.00366 0.00221 0.00581 1.31696 D35 -2.88312 0.00010 0.00738 0.00448 0.01181 -2.87130 D36 -0.78352 -0.00001 0.00503 0.00295 0.00793 -0.77559 D37 2.80061 -0.00005 0.00826 0.00555 0.01384 2.81446 D38 -1.39365 0.00012 0.01198 0.00782 0.01984 -1.37381 D39 0.70595 0.00002 0.00962 0.00628 0.01596 0.72191 D40 -1.08932 -0.00009 0.00066 0.00063 0.00129 -1.08803 D41 0.99960 0.00008 0.00438 0.00291 0.00729 1.00689 D42 3.09920 -0.00003 0.00202 0.00137 0.00340 3.10260 D43 -2.21873 0.00001 -0.01220 -0.00284 -0.01504 -2.23377 D44 -0.19792 0.00001 -0.01152 -0.00234 -0.01386 -0.21179 D45 1.91045 -0.00002 -0.01260 -0.00287 -0.01547 1.89498 D46 0.64612 0.00002 -0.00168 0.00105 -0.00063 0.64548 D47 2.66692 0.00002 -0.00101 0.00156 0.00055 2.66746 D48 -1.50790 0.00000 -0.00208 0.00103 -0.00106 -1.50895 D49 -2.65960 -0.00001 0.00314 0.00372 0.00686 -2.65275 D50 -0.65940 -0.00001 0.00279 0.00375 0.00654 -0.65286 D51 1.45440 -0.00002 0.00195 0.00560 0.00754 1.46195 D52 0.75424 -0.00002 -0.00726 -0.00004 -0.00730 0.74694 D53 2.75444 -0.00001 -0.00761 -0.00001 -0.00762 2.74683 D54 -1.41494 -0.00002 -0.00845 0.00184 -0.00661 -1.42155 D55 1.05285 0.00001 0.00082 -0.00075 0.00007 1.05292 D56 3.13766 0.00000 0.00087 -0.00083 0.00004 3.13769 D57 -1.07469 0.00000 0.00060 -0.00090 -0.00030 -1.07499 D58 -1.06143 0.00001 0.00104 -0.00025 0.00079 -1.06063 D59 1.02338 0.00000 0.00109 -0.00033 0.00076 1.02414 D60 3.09422 0.00000 0.00082 -0.00040 0.00042 3.09464 D61 3.09906 -0.00001 -0.00015 -0.00111 -0.00127 3.09779 D62 -1.09932 -0.00002 -0.00010 -0.00120 -0.00130 -1.10062 D63 0.97152 -0.00002 -0.00038 -0.00126 -0.00164 0.96988 D64 1.09667 0.00000 0.00384 -0.00122 0.00261 1.09929 D65 -3.11130 0.00001 0.00428 -0.00123 0.00305 -3.10825 D66 -1.02710 0.00002 0.00533 -0.00050 0.00483 -1.02227 D67 -1.02964 -0.00001 0.00251 0.00067 0.00318 -1.02646 D68 1.04557 -0.00001 0.00296 0.00066 0.00362 1.04919 D69 3.12978 0.00000 0.00400 0.00139 0.00540 3.13517 D70 -3.13418 -0.00001 0.00243 0.00051 0.00294 -3.13123 D71 -1.05896 -0.00001 0.00288 0.00050 0.00338 -1.05558 D72 1.02524 0.00000 0.00392 0.00123 0.00516 1.03040 D73 -0.74413 0.00001 -0.02311 -0.00113 -0.02426 -0.76839 D74 -2.74415 -0.00001 -0.02230 -0.00153 -0.02384 -2.76799 D75 1.37483 0.00001 -0.02108 -0.00194 -0.02303 1.35180 D76 2.67380 0.00005 -0.00359 0.00157 -0.00201 2.67179 D77 0.67379 0.00002 -0.00278 0.00118 -0.00159 0.67220 D78 -1.49042 0.00004 -0.00156 0.00076 -0.00078 -1.49120 D79 -0.27054 0.00003 0.03090 0.00982 0.04070 -0.22984 D80 -2.28221 -0.00003 0.03180 0.00949 0.04128 -2.24093 D81 1.84516 -0.00002 0.02993 0.00918 0.03909 1.88425 D82 2.59403 0.00012 0.01187 0.00705 0.01893 2.61295 D83 0.58235 0.00006 0.01277 0.00672 0.01951 0.60186 D84 -1.57346 0.00007 0.01090 0.00641 0.01732 -1.55614 D85 -3.12604 0.00000 -0.00707 0.00125 -0.00582 -3.13186 D86 -1.03464 0.00000 -0.00724 0.00105 -0.00619 -1.04083 D87 1.07313 0.00002 -0.00634 0.00153 -0.00481 1.06832 D88 -1.06923 -0.00002 -0.00581 0.00014 -0.00567 -1.07490 D89 1.02216 -0.00002 -0.00598 -0.00006 -0.00603 1.01613 D90 3.12994 0.00000 -0.00508 0.00042 -0.00466 3.12528 D91 1.03560 0.00002 -0.00589 0.00104 -0.00485 1.03075 D92 3.12699 0.00002 -0.00605 0.00084 -0.00522 3.12177 D93 -1.04842 0.00004 -0.00516 0.00131 -0.00384 -1.05226 D94 3.12364 -0.00002 0.00045 0.00086 0.00131 3.12496 D95 -1.09024 -0.00002 0.00043 0.00103 0.00146 -1.08878 D96 1.03770 -0.00001 0.00048 0.00088 0.00136 1.03906 D97 -1.10720 0.00002 -0.00128 0.00069 -0.00058 -1.10779 D98 0.96210 0.00002 -0.00130 0.00087 -0.00044 0.96166 D99 3.09004 0.00003 -0.00125 0.00071 -0.00054 3.08950 D100 1.01677 0.00000 -0.00137 0.00005 -0.00132 1.01545 D101 3.08607 -0.00001 -0.00139 0.00022 -0.00117 3.08490 D102 -1.06917 0.00000 -0.00134 0.00006 -0.00128 -1.07045 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.234357 0.001800 NO RMS Displacement 0.060306 0.001200 NO Predicted change in Energy=-3.807021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.636956 -0.327841 -0.035956 2 12 0 2.695434 -1.139420 0.468361 3 17 0 0.760720 -1.036632 -1.771445 4 17 0 0.140010 -1.159227 2.008123 5 8 0 -2.537638 -1.020757 -0.223236 6 6 0 -3.133165 -1.939848 0.746570 7 1 0 -3.538839 -2.793808 0.196792 8 1 0 -2.301405 -2.286095 1.363154 9 6 0 -4.192110 -1.249702 1.589042 10 1 0 -5.013491 -0.856895 0.981574 11 1 0 -4.615242 -1.969251 2.297328 12 1 0 -3.755960 -0.429272 2.166318 13 6 0 -3.252764 -0.905677 -1.488861 14 1 0 -4.323153 -0.850969 -1.265078 15 1 0 -2.950539 0.061917 -1.899944 16 6 0 -2.923954 -2.038086 -2.448759 17 1 0 -3.231449 -3.010042 -2.052268 18 1 0 -3.462502 -1.878201 -3.388841 19 1 0 -1.852194 -2.068474 -2.661812 20 8 0 -0.922765 1.661038 -0.224744 21 6 0 -1.696021 2.410372 0.756906 22 1 0 -2.578873 1.795886 0.958160 23 1 0 -2.038286 3.333566 0.278211 24 6 0 -0.068351 2.475003 -1.096317 25 1 0 0.783844 1.841862 -1.345397 26 1 0 0.299328 3.320111 -0.508602 27 6 0 -0.822153 2.913711 -2.338337 28 1 0 -0.166221 3.531939 -2.959712 29 1 0 -1.126240 2.047160 -2.932804 30 1 0 -1.709777 3.506679 -2.095008 31 6 0 -0.906534 2.683301 2.027188 32 1 0 -1.536329 3.238079 2.730841 33 1 0 -0.589889 1.750722 2.502540 34 1 0 -0.014881 3.283453 1.826050 35 6 0 2.886323 0.986492 0.562671 36 1 0 3.657802 1.259563 1.299338 37 1 0 3.210028 1.436846 -0.387974 38 1 0 1.987451 1.537177 0.881451 39 6 0 3.544917 -3.071935 0.559267 40 1 0 4.291476 -3.240546 -0.230512 41 1 0 4.057241 -3.264633 1.512995 42 1 0 2.796079 -3.868467 0.447127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.466672 0.000000 3 Cl 2.338334 2.961488 0.000000 4 Cl 2.339474 2.983529 3.832160 0.000000 5 O 2.031698 5.279908 3.643676 3.488257 0.000000 6 C 3.072780 5.889877 4.724251 3.593684 1.462841 7 H 3.815245 6.455766 5.044585 4.414376 2.079071 8 H 2.926202 5.204221 4.556696 2.765199 2.042919 9 C 4.016163 6.978993 5.989057 4.353284 2.464557 10 H 4.524303 7.731153 6.399448 5.263438 2.758308 11 H 4.895427 7.581538 6.806297 4.832412 3.401371 12 H 3.819488 6.708789 6.022896 3.966919 2.746658 13 C 3.047504 6.266291 4.025551 4.878945 1.458237 14 H 3.920772 7.235231 5.112401 5.543347 2.074205 15 H 2.996503 6.239318 3.872566 5.129880 2.038141 16 C 3.738571 6.394897 3.877949 5.479422 2.477327 17 H 4.241593 6.706767 4.462132 5.592766 2.789980 18 H 4.650716 7.303696 4.599980 6.528571 3.407585 19 H 3.376645 5.598396 2.946994 5.157897 2.741204 20 O 2.018160 4.627561 3.536076 3.750878 3.130470 21 C 3.041062 5.654128 4.930515 4.204592 3.666285 22 H 3.044589 6.055926 5.160115 4.150595 3.054648 23 H 3.932979 6.515509 5.579799 5.284199 4.411454 24 C 3.050182 4.811526 3.670795 4.784202 4.368064 25 H 2.905326 3.978937 2.909945 4.546114 4.526155 26 H 3.795731 5.155890 4.559481 5.140404 5.193549 27 C 3.980316 6.056306 4.293258 6.033763 4.785037 28 H 4.864961 6.462380 4.810722 6.839606 5.817127 29 H 3.777798 6.027222 3.797255 6.024705 4.329656 30 H 4.482653 6.896591 5.181671 6.482906 4.968557 31 C 3.660083 5.478805 5.572006 3.982541 4.630869 32 H 4.602154 6.495316 6.619681 4.761169 5.278909 33 H 3.281250 4.825365 5.278299 3.040560 4.347951 34 H 4.110412 5.361990 5.675092 4.449106 5.393524 35 C 3.807797 2.136548 3.749575 3.773019 5.836613 36 H 4.769466 2.715105 4.805757 4.327560 6.775070 37 H 4.247037 2.763198 3.745823 4.680372 6.253209 38 H 3.347751 2.799295 3.894511 3.457314 5.314112 39 C 5.037102 2.112936 4.162502 4.165456 6.466615 40 H 5.728101 2.729561 4.438237 5.155390 7.180830 41 H 5.749737 2.731722 5.159320 4.474660 7.179269 42 H 4.955313 2.730985 4.133284 4.102608 6.083369 6 7 8 9 10 6 C 0.000000 7 H 1.093653 0.000000 8 H 1.091736 1.774659 0.000000 9 C 1.519021 2.179309 2.167926 0.000000 10 H 2.182576 2.557755 3.089275 1.094523 0.000000 11 H 2.145290 2.500159 2.515336 1.094743 1.768374 12 H 2.164578 3.084997 2.491706 1.093882 1.779849 13 C 2.465961 2.547215 3.308266 3.236388 3.034071 14 H 2.578459 2.554767 3.613122 2.884816 2.350329 15 H 3.323319 3.591318 4.072142 3.928723 3.661028 16 C 3.203677 2.819244 3.870368 4.305067 4.186712 17 H 2.998077 2.280244 3.613057 4.157019 4.125035 18 H 4.148962 3.701476 4.908765 5.070173 4.748595 19 H 3.643419 3.397425 4.055799 4.920911 4.973529 20 O 4.335401 5.183357 4.472352 4.738232 4.952699 21 C 4.581474 5.549162 4.773974 4.507665 4.661664 22 H 3.782554 4.750422 4.111396 3.503734 3.600717 23 H 5.406202 6.308962 5.729478 5.231021 5.187151 24 C 5.681569 6.440248 5.805478 6.171706 6.314553 25 H 5.832720 6.523295 5.821945 6.552008 6.804937 26 H 6.405048 7.253214 6.457308 6.742130 6.920553 27 C 6.197940 6.810509 6.551885 6.641906 6.542675 28 H 7.244290 7.832825 7.556170 7.730655 7.634895 29 H 5.784616 6.248998 6.213966 6.380905 6.234310 30 H 6.305970 6.949385 6.772380 6.508253 6.278588 31 C 5.288797 6.346503 5.203989 5.143490 5.522082 32 H 5.770455 6.842158 5.742161 5.338263 5.649726 33 H 4.813730 5.887745 4.530274 4.776298 5.355489 34 H 6.178337 7.211510 6.038405 6.168866 6.545359 35 C 6.695635 7.463729 6.185719 7.493878 8.122845 36 H 7.527219 8.332891 6.934545 8.246299 8.931499 37 H 7.274982 7.986714 6.877691 8.118976 8.646570 38 H 6.191010 7.054508 5.765738 6.815743 7.399648 39 C 6.775949 7.098475 5.953424 8.015145 8.850485 40 H 7.600776 7.854680 6.849586 8.901992 9.681598 41 H 7.351490 7.723632 6.435244 8.492203 9.399881 42 H 6.242209 6.430299 5.415473 7.549615 8.387167 11 12 13 14 15 11 H 0.000000 12 H 1.768351 0.000000 13 C 4.162063 3.720282 0.000000 14 H 3.745211 3.503429 1.094899 0.000000 15 H 4.951159 4.174261 1.093876 1.766489 0.000000 16 C 5.038902 4.957766 1.520483 2.183598 2.170694 17 H 4.681572 4.973123 2.178586 2.544225 3.088535 18 H 5.802553 5.748504 2.144695 2.511234 2.498595 19 H 5.677795 5.442624 2.165528 3.088499 2.515029 20 O 5.759708 4.256004 3.689839 4.353747 3.078205 21 C 5.484145 3.780657 4.296870 4.650440 3.761370 22 H 4.485134 2.792223 3.706816 3.871840 3.363561 23 H 6.231967 4.546900 4.750650 5.011257 4.034879 24 C 7.207110 5.716473 4.660855 5.403139 3.843931 25 H 7.546136 6.172521 4.885054 5.774012 4.173889 26 H 7.746199 6.136647 5.606741 6.271961 4.807629 27 C 7.727887 6.330456 4.606213 5.251829 3.585380 28 H 8.814384 7.406322 5.602016 6.273895 4.573466 29 H 7.460495 6.248935 3.914885 4.626091 2.887224 30 H 7.597378 6.151217 4.713502 5.148555 3.666596 31 C 5.955983 4.222167 5.545101 5.916364 5.145092 32 H 6.064975 4.323761 6.158145 6.360352 5.790696 33 H 5.484869 3.858682 5.484400 5.907707 5.273196 34 H 6.998309 5.281646 6.246705 6.723818 5.734057 35 C 8.247359 6.978252 6.743699 7.661167 6.402208 36 H 8.936693 7.652953 7.760041 8.644433 7.439081 37 H 8.946910 7.650608 6.961828 7.921630 6.490691 38 H 7.608896 6.205206 6.248661 7.080576 5.856304 39 C 8.415757 7.929003 7.422665 8.376601 7.619691 40 H 9.345362 8.854902 7.996913 8.999568 8.132653 41 H 8.803701 8.337398 8.246938 9.152839 8.474849 42 H 7.871337 7.596901 7.008186 7.919621 7.347127 16 17 18 19 20 16 C 0.000000 17 H 1.093827 0.000000 18 H 1.095149 1.766600 0.000000 19 H 1.093154 1.777762 1.777038 0.000000 20 O 4.757574 5.521671 5.384049 4.551088 0.000000 21 C 5.618975 6.295227 6.220895 5.636674 1.457074 22 H 5.140575 5.708369 5.759873 5.344675 2.039642 23 H 6.088958 6.862662 6.529791 6.153081 2.072365 24 C 5.509223 6.403495 5.977149 5.126017 1.467038 25 H 5.478975 6.337446 6.003831 4.896160 2.049652 26 H 6.547062 7.410812 7.033462 6.188878 2.080050 27 C 5.380525 6.401359 5.571124 5.097822 2.458980 28 H 6.236292 7.281250 6.349743 5.856269 3.398923 29 H 4.489466 5.548202 4.590703 4.187946 2.743006 30 H 5.687159 6.692157 5.808871 5.605701 2.742929 31 C 6.811429 7.379793 7.528189 6.742430 2.473152 32 H 7.522744 8.049260 8.205911 7.572318 3.405731 33 H 6.657198 7.098520 7.491953 6.546008 2.748987 34 H 7.419937 8.061994 8.107025 7.222171 2.768075 35 C 7.209445 7.761271 8.008027 6.494895 3.947682 36 H 8.260886 8.770665 9.084234 7.558214 4.844131 37 H 7.344911 8.002332 8.032272 6.563818 4.142087 38 H 6.927821 7.518033 7.720245 6.348095 3.115825 39 C 7.208561 7.262443 8.131203 6.364832 6.555600 40 H 7.643884 7.743792 8.482641 6.710414 7.156387 41 H 8.120160 8.117937 9.082770 7.333569 7.216816 42 H 6.667476 6.581410 7.605632 5.874685 6.697510 21 22 23 24 25 21 C 0.000000 22 H 1.094314 0.000000 23 H 1.094797 1.766076 0.000000 24 C 2.467372 3.314332 2.550901 0.000000 25 H 3.300396 4.076316 3.581298 1.090479 0.000000 26 H 2.531907 3.571931 2.466514 1.093071 1.766409 27 C 3.255384 3.899037 2.915746 1.517661 2.171178 28 H 4.172704 4.917773 3.745413 2.144513 2.522895 29 H 3.751072 4.160876 3.577329 2.162143 2.492074 30 H 3.055404 3.606103 2.402094 2.180829 3.090578 31 C 1.520327 2.174176 2.182344 3.240713 3.865193 32 H 2.146397 2.511815 2.505290 4.169458 4.893704 33 H 2.169310 2.518572 3.090451 3.707877 4.086816 34 H 2.175218 3.088712 2.548035 3.032603 3.574104 35 C 4.802400 5.538944 5.462732 3.701082 2.965265 36 H 5.502910 6.268984 6.147325 4.593547 3.948839 37 H 5.131065 5.954189 5.620155 3.511025 2.639520 38 H 3.787605 4.574290 4.449435 3.002900 2.549579 39 C 7.586974 7.832981 8.501857 6.823868 5.949510 40 H 8.292044 8.601179 9.140220 7.240526 6.275136 41 H 8.116488 8.363892 9.067324 7.534749 6.705358 42 H 7.726496 7.825353 8.675765 7.129291 6.314277 26 27 28 29 30 26 H 0.000000 27 C 2.184218 0.000000 28 H 2.503906 1.094788 0.000000 29 H 3.086973 1.093970 1.768313 0.000000 30 H 2.566708 1.094849 1.769439 1.781183 0.000000 31 C 2.879212 4.372415 5.112477 5.005444 4.279678 32 H 3.724293 5.129506 5.860542 5.802012 4.836430 33 H 3.510080 4.984032 5.760940 5.469782 5.047274 34 H 2.355987 4.257994 4.794598 5.040857 4.277522 35 C 3.644990 5.087515 5.310792 5.426235 5.876966 36 H 4.335188 6.003239 6.158438 6.435713 6.736618 37 H 3.468922 4.716305 4.733109 5.064767 5.603807 38 H 2.821500 4.489516 4.834451 4.950121 5.138846 39 C 7.247927 7.955838 8.352659 7.760116 8.828087 40 H 7.684843 8.274479 8.554891 8.038275 9.220435 41 H 7.846504 8.764312 9.167123 8.651517 9.598272 42 H 7.669605 8.176084 8.668783 7.861499 9.008771 31 32 33 34 35 31 C 0.000000 32 H 1.095239 0.000000 33 H 1.093584 1.777667 0.000000 34 H 1.093474 1.770737 1.771309 0.000000 35 C 4.405648 5.415760 4.053540 3.910133 0.000000 36 H 4.836316 5.739575 4.442050 4.226364 1.101102 37 H 4.932823 5.958134 4.784659 4.325726 1.100604 38 H 3.316845 4.327856 3.052247 2.819766 1.101293 39 C 7.422462 8.387554 6.643113 7.393771 4.111518 40 H 8.198078 9.203559 7.497337 8.083114 4.524538 41 H 7.764108 8.663511 6.908603 7.717358 4.510679 42 H 7.689707 8.630649 6.874939 7.807233 4.857172 36 37 38 39 40 36 H 0.000000 37 H 1.754695 0.000000 38 H 1.744067 1.765276 0.000000 39 C 4.395716 4.619363 4.875798 0.000000 40 H 4.795098 4.803365 5.419560 1.099787 0.000000 41 H 4.546817 5.141532 5.266902 1.099639 1.759336 42 H 5.269300 5.386566 5.483019 1.098998 1.757752 41 42 41 H 0.000000 42 H 1.758186 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354466 0.2543451 0.2226759 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 979.9484539462 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8774 LenP2D= 23703. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.26D-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= -0.001492 -0.014167 0.010796 Rot= 0.999998 0.001410 0.001600 0.000408 Ang= 0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973039172 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8774 LenP2D= 23703. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000820799 -0.000517924 0.000094638 2 12 -0.000389378 0.000066710 -0.000040257 3 17 -0.000010077 0.000011960 0.000034092 4 17 -0.000077636 0.000192675 -0.000115432 5 8 -0.000395506 0.000334631 -0.000012358 6 6 0.000089728 -0.000196661 -0.000131603 7 1 0.000028847 -0.000028333 0.000063523 8 1 -0.000043921 -0.000000445 0.000038880 9 6 0.000005092 0.000037057 0.000060578 10 1 0.000002404 -0.000020915 0.000015235 11 1 -0.000022562 0.000001459 0.000006513 12 1 0.000024482 -0.000023062 -0.000006147 13 6 -0.000166574 0.000045576 0.000132114 14 1 -0.000013604 -0.000018652 -0.000036849 15 1 0.000013392 -0.000075539 0.000031514 16 6 0.000004081 0.000056875 0.000013615 17 1 0.000037493 0.000022872 -0.000020634 18 1 0.000003299 -0.000021336 0.000011171 19 1 0.000010183 0.000003013 -0.000009392 20 8 -0.000188986 0.000234676 0.000132361 21 6 -0.000169308 0.000091245 -0.000253590 22 1 0.000035663 -0.000010500 0.000085307 23 1 0.000004378 -0.000046527 -0.000041878 24 6 0.000094712 -0.000258924 0.000149408 25 1 0.000024073 -0.000006958 -0.000122206 26 1 -0.000047310 0.000004871 -0.000018828 27 6 -0.000043937 0.000032556 -0.000101799 28 1 -0.000004221 0.000002578 0.000015030 29 1 0.000023041 -0.000004960 0.000050448 30 1 0.000008346 0.000029081 -0.000021740 31 6 0.000014538 0.000036184 -0.000057252 32 1 0.000021775 0.000010026 0.000028322 33 1 -0.000045554 -0.000012390 -0.000024197 34 1 -0.000000778 0.000041984 0.000043485 35 6 0.000244886 -0.000467505 0.000167960 36 1 -0.000054974 0.000218980 -0.000074073 37 1 -0.000002815 0.000062306 0.000068555 38 1 0.000065488 -0.000061567 -0.000068218 39 6 -0.000013043 0.000667185 -0.000182236 40 1 0.000021970 -0.000199143 0.000116609 41 1 0.000026083 -0.000152084 -0.000038979 42 1 0.000065430 -0.000081074 0.000018307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820799 RMS 0.000151737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417227 RMS 0.000094246 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 12 13 14 15 16 17 DE= -4.50D-05 DEPred=-3.81D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.3203D+00 6.0227D-01 Trust test= 1.18D+00 RLast= 2.01D-01 DXMaxT set to 7.85D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00376 0.00497 0.00501 0.00515 Eigenvalues --- 0.00549 0.00745 0.00779 0.00855 0.00902 Eigenvalues --- 0.00959 0.01089 0.01372 0.01400 0.01604 Eigenvalues --- 0.01944 0.02405 0.03950 0.04306 0.04370 Eigenvalues --- 0.04544 0.04717 0.05116 0.05243 0.05303 Eigenvalues --- 0.05318 0.05365 0.05375 0.05493 0.05518 Eigenvalues --- 0.05530 0.05533 0.05557 0.05775 0.05804 Eigenvalues --- 0.05831 0.05832 0.05864 0.06786 0.07565 Eigenvalues --- 0.08716 0.09045 0.09481 0.09543 0.09662 Eigenvalues --- 0.09678 0.09689 0.10982 0.11089 0.12143 Eigenvalues --- 0.12738 0.12818 0.12886 0.13006 0.13385 Eigenvalues --- 0.14398 0.14764 0.15774 0.15932 0.15990 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16010 0.16014 0.16025 Eigenvalues --- 0.16033 0.16041 0.16055 0.16124 0.16219 Eigenvalues --- 0.16926 0.17311 0.20149 0.21998 0.22009 Eigenvalues --- 0.22097 0.22254 0.23955 0.24146 0.24650 Eigenvalues --- 0.25509 0.30305 0.30330 0.30492 0.30762 Eigenvalues --- 0.34189 0.34196 0.34198 0.34244 0.34261 Eigenvalues --- 0.34264 0.34270 0.34280 0.34319 0.34353 Eigenvalues --- 0.34358 0.34370 0.34378 0.34384 0.34416 Eigenvalues --- 0.34421 0.34435 0.34472 0.34600 0.34889 Eigenvalues --- 0.35881 0.36514 0.36599 0.37047 0.37230 Eigenvalues --- 0.37238 0.37328 0.37357 0.37470 0.41706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.06546902D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03265 0.34383 -0.11834 -0.88769 0.62955 Iteration 1 RMS(Cart)= 0.02116519 RMS(Int)= 0.00009471 Iteration 2 RMS(Cart)= 0.00016627 RMS(Int)= 0.00003010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41881 -0.00004 -0.00194 0.00093 -0.00101 4.41780 R2 4.42096 -0.00019 0.00071 -0.00119 -0.00048 4.42048 R3 3.83935 0.00035 -0.00169 0.00149 -0.00020 3.83916 R4 3.81377 0.00018 -0.00083 0.00053 -0.00029 3.81348 R5 5.59640 -0.00005 -0.00158 -0.00752 -0.00909 5.58731 R6 5.63805 -0.00001 0.00078 -0.00530 -0.00451 5.63354 R7 4.03749 -0.00023 -0.00034 -0.00050 -0.00085 4.03664 R8 3.99287 -0.00017 0.00145 -0.00114 0.00031 3.99318 R9 2.76437 0.00012 0.00099 -0.00012 0.00086 2.76523 R10 2.75567 -0.00001 0.00030 -0.00044 -0.00014 2.75553 R11 2.06670 -0.00002 -0.00008 0.00006 -0.00002 2.06669 R12 2.06308 -0.00002 -0.00004 -0.00007 -0.00011 2.06297 R13 2.87053 0.00002 -0.00022 0.00008 -0.00014 2.87039 R14 2.06835 -0.00001 -0.00003 0.00001 -0.00002 2.06833 R15 2.06876 0.00001 0.00005 -0.00001 0.00004 2.06881 R16 2.06714 -0.00002 -0.00005 -0.00004 -0.00009 2.06705 R17 2.06906 0.00000 -0.00009 0.00001 -0.00008 2.06898 R18 2.06713 -0.00007 -0.00005 -0.00004 -0.00009 2.06703 R19 2.87330 -0.00003 -0.00013 -0.00004 -0.00017 2.87313 R20 2.06703 -0.00005 -0.00006 -0.00005 -0.00011 2.06692 R21 2.06953 -0.00001 0.00000 -0.00001 -0.00001 2.06952 R22 2.06576 0.00001 0.00002 0.00001 0.00003 2.06579 R23 2.75347 -0.00001 0.00061 0.00022 0.00083 2.75430 R24 2.77230 -0.00005 0.00062 -0.00026 0.00036 2.77266 R25 2.06795 -0.00001 -0.00013 0.00001 -0.00013 2.06783 R26 2.06887 -0.00003 -0.00012 -0.00004 -0.00016 2.06871 R27 2.87300 0.00001 -0.00012 0.00002 -0.00010 2.87290 R28 2.06071 0.00005 0.00024 0.00008 0.00032 2.06103 R29 2.06561 -0.00002 -0.00008 -0.00004 -0.00012 2.06549 R30 2.86796 0.00005 -0.00012 0.00026 0.00014 2.86810 R31 2.06885 -0.00001 -0.00001 0.00000 -0.00001 2.06884 R32 2.06730 -0.00004 -0.00003 0.00001 -0.00002 2.06728 R33 2.06897 0.00000 0.00001 -0.00004 -0.00004 2.06893 R34 2.06970 0.00001 0.00002 0.00003 0.00005 2.06975 R35 2.06657 -0.00001 -0.00012 0.00003 -0.00009 2.06648 R36 2.06637 0.00001 -0.00006 0.00002 -0.00004 2.06633 R37 2.08078 -0.00003 0.00001 -0.00001 0.00001 2.08079 R38 2.07984 -0.00004 0.00006 -0.00007 -0.00001 2.07983 R39 2.08114 -0.00010 0.00019 -0.00020 -0.00001 2.08113 R40 2.07830 -0.00004 -0.00027 0.00004 -0.00023 2.07807 R41 2.07802 0.00000 -0.00032 0.00015 -0.00018 2.07784 R42 2.07681 0.00002 0.00081 -0.00018 0.00063 2.07743 A1 1.92010 0.00003 -0.00122 -0.00150 -0.00263 1.91747 A2 1.96859 0.00017 0.00218 0.00037 0.00253 1.97112 A3 1.89014 -0.00011 0.00370 0.00029 0.00400 1.89414 A4 1.84422 -0.00002 -0.00123 -0.00033 -0.00157 1.84266 A5 2.07029 0.00020 -0.00194 0.00324 0.00128 2.07157 A6 1.76705 -0.00027 -0.00144 -0.00210 -0.00356 1.76349 A7 1.40098 -0.00001 -0.00085 0.00099 0.00020 1.40118 A8 1.62804 0.00025 0.00002 0.00041 0.00043 1.62848 A9 1.90385 -0.00003 0.00303 0.00299 0.00604 1.90989 A10 1.63118 0.00006 0.00172 0.00021 0.00190 1.63308 A11 1.89239 0.00015 0.00063 0.00211 0.00271 1.89509 A12 2.63056 -0.00028 -0.00345 -0.00412 -0.00756 2.62300 A13 1.40978 0.00000 0.00324 -0.00062 0.00283 1.41261 A14 1.40116 0.00001 0.00238 -0.00076 0.00182 1.40298 A15 2.13414 -0.00015 0.00017 -0.00052 -0.00033 2.13381 A16 2.10815 0.00010 0.00034 0.00087 0.00124 2.10939 A17 2.01012 0.00004 -0.00053 -0.00001 -0.00051 2.00961 A18 1.88423 0.00002 -0.00018 0.00006 -0.00012 1.88412 A19 1.83747 0.00003 -0.00036 0.00039 0.00003 1.83750 A20 1.94554 0.00000 -0.00002 -0.00022 -0.00024 1.94530 A21 1.89533 -0.00001 0.00022 0.00003 0.00025 1.89559 A22 1.95517 0.00001 0.00041 0.00027 0.00067 1.95584 A23 1.94119 -0.00005 -0.00011 -0.00050 -0.00062 1.94057 A24 1.95885 0.00000 0.00007 -0.00012 -0.00004 1.95881 A25 1.90673 0.00002 -0.00011 0.00017 0.00006 1.90679 A26 1.93424 -0.00004 -0.00003 -0.00037 -0.00040 1.93384 A27 1.88064 -0.00002 -0.00014 -0.00002 -0.00016 1.88049 A28 1.89963 0.00002 0.00023 0.00026 0.00049 1.90012 A29 1.88141 0.00001 -0.00004 0.00010 0.00007 1.88148 A30 1.88176 0.00002 0.00033 -0.00003 0.00030 1.88206 A31 1.83432 -0.00002 -0.00040 0.00022 -0.00017 1.83414 A32 1.96394 0.00003 -0.00020 -0.00016 -0.00035 1.96359 A33 1.87834 0.00002 0.00000 0.00003 0.00003 1.87836 A34 1.95806 0.00002 0.00041 -0.00006 0.00035 1.95842 A35 1.94099 -0.00007 -0.00017 0.00001 -0.00016 1.94083 A36 1.95213 0.00004 0.00007 -0.00007 0.00000 1.95213 A37 1.90376 0.00001 0.00010 0.00021 0.00032 1.90408 A38 1.93453 -0.00001 0.00007 -0.00004 0.00003 1.93456 A39 1.87826 -0.00001 0.00004 0.00010 0.00014 1.87840 A40 1.89817 -0.00001 -0.00025 -0.00034 -0.00059 1.89759 A41 1.89535 -0.00001 -0.00004 0.00015 0.00011 1.89546 A42 2.11641 0.00042 0.00300 0.00040 0.00337 2.11978 A43 2.11751 -0.00041 -0.00311 -0.00152 -0.00460 2.11291 A44 2.00865 0.00000 -0.00089 0.00037 -0.00051 2.00814 A45 1.83720 0.00002 -0.00015 -0.00040 -0.00054 1.83666 A46 1.88073 -0.00006 -0.00063 0.00006 -0.00057 1.88016 A47 1.96021 0.00006 0.00055 0.00041 0.00096 1.96118 A48 1.87728 0.00003 0.00034 0.00010 0.00044 1.87772 A49 1.94560 -0.00008 0.00044 -0.00058 -0.00015 1.94545 A50 1.95659 0.00002 -0.00056 0.00037 -0.00018 1.95641 A51 1.84284 0.00004 0.00004 -0.00051 -0.00046 1.84238 A52 1.88120 -0.00003 -0.00011 0.00051 0.00040 1.88160 A53 1.93619 0.00008 0.00039 0.00050 0.00089 1.93707 A54 1.88477 0.00005 0.00014 0.00003 0.00017 1.88493 A55 1.94880 -0.00008 -0.00063 -0.00041 -0.00104 1.94776 A56 1.96449 -0.00005 0.00017 -0.00013 0.00004 1.96453 A57 1.90725 -0.00002 -0.00045 0.00002 -0.00043 1.90682 A58 1.93242 -0.00006 0.00019 -0.00004 0.00015 1.93257 A59 1.95773 0.00004 0.00061 0.00020 0.00082 1.95855 A60 1.88118 0.00004 -0.00003 0.00013 0.00010 1.88128 A61 1.88183 -0.00002 -0.00017 -0.00021 -0.00038 1.88145 A62 1.90120 0.00003 -0.00019 -0.00010 -0.00030 1.90090 A63 1.90618 0.00005 -0.00049 0.00002 -0.00047 1.90571 A64 1.93955 -0.00009 0.00063 -0.00029 0.00034 1.93989 A65 1.94796 0.00008 -0.00014 0.00056 0.00043 1.94838 A66 1.89568 0.00000 -0.00004 -0.00023 -0.00027 1.89541 A67 1.88500 -0.00006 -0.00015 -0.00017 -0.00033 1.88468 A68 1.88798 0.00002 0.00017 0.00010 0.00027 1.88825 A69 1.91654 0.00032 -0.00036 0.00070 0.00034 1.91687 A70 1.97719 0.00007 -0.00126 -0.00033 -0.00158 1.97561 A71 2.02350 -0.00011 0.00031 0.00158 0.00190 2.02540 A72 1.84453 -0.00017 0.00134 -0.00082 0.00054 1.84506 A73 1.82781 -0.00011 0.00056 -0.00070 -0.00015 1.82767 A74 1.86029 -0.00003 -0.00038 -0.00068 -0.00104 1.85925 A75 1.96301 0.00027 0.00261 0.00073 0.00335 1.96636 A76 1.96590 0.00015 0.00199 -0.00063 0.00135 1.96725 A77 1.96553 0.00005 -0.00595 0.00246 -0.00350 1.96203 A78 1.85428 -0.00021 0.00191 -0.00142 0.00051 1.85479 A79 1.85266 -0.00017 -0.00020 -0.00064 -0.00084 1.85182 A80 1.85349 -0.00014 -0.00022 -0.00078 -0.00102 1.85248 D1 -0.44970 0.00003 0.00623 -0.00252 0.00363 -0.44607 D2 -2.50389 -0.00008 0.00708 -0.00135 0.00576 -2.49813 D3 1.83840 0.00022 0.00562 0.00081 0.00640 1.84479 D4 0.44683 -0.00003 -0.00635 0.00232 -0.00392 0.44290 D5 2.57663 0.00018 -0.00508 0.00174 -0.00330 2.57333 D6 -1.74193 -0.00007 -0.00882 0.00059 -0.00820 -1.75013 D7 2.01941 -0.00006 -0.00638 -0.01523 -0.02161 1.99780 D8 -0.84545 -0.00002 -0.00652 -0.01674 -0.02326 -0.86871 D9 -0.07892 -0.00018 -0.00542 -0.01339 -0.01880 -0.09772 D10 -2.94378 -0.00015 -0.00556 -0.01491 -0.02046 -2.96423 D11 -2.24768 -0.00026 -0.00197 -0.01590 -0.01788 -2.26556 D12 1.17065 -0.00023 -0.00211 -0.01742 -0.01954 1.15111 D13 -3.08299 -0.00013 0.00025 0.00537 0.00559 -3.07740 D14 -0.25857 -0.00008 -0.00361 0.00260 -0.00106 -0.25963 D15 -0.87982 -0.00003 0.00042 0.00617 0.00663 -0.87318 D16 1.94460 0.00003 -0.00344 0.00341 -0.00001 1.94459 D17 1.12676 -0.00015 -0.00304 0.00585 0.00283 1.12960 D18 -2.33200 -0.00010 -0.00690 0.00309 -0.00381 -2.33582 D19 0.33096 -0.00004 -0.00416 0.00215 -0.00203 0.32892 D20 -1.29137 -0.00006 -0.00585 0.00196 -0.00390 -1.29526 D21 2.18557 0.00012 -0.00398 0.00446 0.00044 2.18601 D22 -0.33128 0.00003 0.00432 -0.00233 0.00203 -0.32926 D23 1.28732 0.00027 0.00400 -0.00189 0.00216 1.28948 D24 -2.19892 0.00008 0.00141 -0.00562 -0.00421 -2.20313 D25 -3.05443 -0.00001 -0.00949 -0.00146 -0.01093 -3.06537 D26 -0.99681 0.00003 -0.00881 -0.00223 -0.01103 -1.00784 D27 1.16225 -0.00004 -0.01013 -0.00214 -0.01227 1.14998 D28 1.82485 -0.00001 -0.00875 -0.00249 -0.01125 1.81360 D29 -2.40072 0.00003 -0.00807 -0.00326 -0.01135 -2.41206 D30 -0.24166 -0.00004 -0.00939 -0.00317 -0.01258 -0.25424 D31 -0.60201 -0.00002 -0.00793 -0.00046 -0.00838 -0.61039 D32 1.45561 0.00002 -0.00725 -0.00123 -0.00848 1.44713 D33 -2.66852 -0.00005 -0.00857 -0.00114 -0.00971 -2.67824 D34 1.31696 0.00000 -0.00216 0.00285 0.00064 1.31760 D35 -2.87130 0.00003 0.00368 0.00108 0.00470 -2.86660 D36 -0.77559 -0.00001 0.00049 0.00139 0.00183 -0.77376 D37 2.81446 0.00002 -0.00197 0.00554 0.00361 2.81807 D38 -1.37381 0.00005 0.00387 0.00377 0.00768 -1.36613 D39 0.72191 0.00001 0.00068 0.00408 0.00481 0.72671 D40 -1.08803 -0.00001 -0.00297 0.00266 -0.00029 -1.08832 D41 1.00689 0.00002 0.00288 0.00089 0.00377 1.01066 D42 3.10260 -0.00002 -0.00032 0.00120 0.00090 3.10351 D43 -2.23377 0.00002 0.00040 -0.00325 -0.00285 -2.23661 D44 -0.21179 0.00003 0.00039 -0.00299 -0.00260 -0.21439 D45 1.89498 -0.00001 0.00002 -0.00348 -0.00346 1.89152 D46 0.64548 0.00000 0.00066 -0.00168 -0.00102 0.64447 D47 2.66746 0.00001 0.00065 -0.00142 -0.00077 2.66670 D48 -1.50895 -0.00003 0.00029 -0.00191 -0.00163 -1.51058 D49 -2.65275 -0.00007 -0.00345 -0.00211 -0.00556 -2.65831 D50 -0.65286 -0.00005 -0.00350 -0.00198 -0.00548 -0.65834 D51 1.46195 -0.00013 -0.00408 -0.00191 -0.00599 1.45596 D52 0.74694 -0.00001 -0.00368 -0.00343 -0.00711 0.73983 D53 2.74683 0.00001 -0.00373 -0.00330 -0.00703 2.73980 D54 -1.42155 -0.00007 -0.00431 -0.00323 -0.00754 -1.42909 D55 1.05292 0.00001 -0.00059 0.00006 -0.00052 1.05240 D56 3.13769 0.00000 -0.00078 0.00007 -0.00071 3.13699 D57 -1.07499 0.00001 -0.00091 0.00008 -0.00083 -1.07582 D58 -1.06063 -0.00003 -0.00063 -0.00005 -0.00067 -1.06131 D59 1.02414 -0.00003 -0.00082 -0.00004 -0.00086 1.02328 D60 3.09464 -0.00003 -0.00095 -0.00003 -0.00098 3.09365 D61 3.09779 0.00002 -0.00112 0.00008 -0.00103 3.09676 D62 -1.10062 0.00001 -0.00131 0.00009 -0.00122 -1.10184 D63 0.96988 0.00001 -0.00144 0.00010 -0.00134 0.96854 D64 1.09929 0.00002 0.00076 -0.00111 -0.00035 1.09894 D65 -3.10825 0.00004 0.00092 -0.00089 0.00003 -3.10822 D66 -1.02227 0.00002 0.00098 -0.00060 0.00038 -1.02188 D67 -1.02646 -0.00004 0.00017 -0.00091 -0.00074 -1.02719 D68 1.04919 -0.00002 0.00033 -0.00069 -0.00036 1.04884 D69 3.13517 -0.00004 0.00039 -0.00040 -0.00001 3.13517 D70 -3.13123 -0.00002 0.00001 -0.00092 -0.00090 -3.13214 D71 -1.05558 -0.00001 0.00017 -0.00070 -0.00053 -1.05611 D72 1.03040 -0.00002 0.00023 -0.00041 -0.00017 1.03022 D73 -0.76839 0.00004 -0.00313 -0.00136 -0.00454 -0.77292 D74 -2.76799 0.00002 -0.00316 -0.00131 -0.00452 -2.77251 D75 1.35180 -0.00001 -0.00237 -0.00209 -0.00452 1.34728 D76 2.67179 0.00007 0.00087 0.00157 0.00250 2.67429 D77 0.67220 0.00005 0.00084 0.00162 0.00251 0.67471 D78 -1.49120 0.00002 0.00163 0.00084 0.00252 -1.48869 D79 -0.22984 -0.00001 0.00789 0.00799 0.01582 -0.21403 D80 -2.24093 -0.00006 0.00776 0.00797 0.01566 -2.22527 D81 1.88425 -0.00004 0.00737 0.00747 0.01477 1.89902 D82 2.61295 0.00012 0.00481 0.00542 0.01030 2.62325 D83 0.60186 0.00006 0.00468 0.00540 0.01015 0.61201 D84 -1.55614 0.00009 0.00429 0.00490 0.00925 -1.54689 D85 -3.13186 0.00001 -0.00126 0.00048 -0.00078 -3.13263 D86 -1.04083 -0.00002 -0.00122 0.00002 -0.00120 -1.04203 D87 1.06832 0.00000 -0.00067 0.00034 -0.00033 1.06799 D88 -1.07490 0.00002 -0.00079 -0.00014 -0.00093 -1.07582 D89 1.01613 -0.00001 -0.00075 -0.00060 -0.00135 1.01478 D90 3.12528 0.00001 -0.00020 -0.00029 -0.00048 3.12480 D91 1.03075 0.00002 -0.00043 -0.00017 -0.00060 1.03015 D92 3.12177 -0.00001 -0.00040 -0.00062 -0.00102 3.12075 D93 -1.05226 0.00001 0.00016 -0.00031 -0.00015 -1.05242 D94 3.12496 -0.00002 -0.00065 0.00171 0.00106 3.12602 D95 -1.08878 -0.00002 -0.00085 0.00186 0.00101 -1.08777 D96 1.03906 -0.00001 -0.00054 0.00184 0.00130 1.04037 D97 -1.10779 0.00003 -0.00075 0.00114 0.00039 -1.10740 D98 0.96166 0.00003 -0.00095 0.00129 0.00034 0.96200 D99 3.08950 0.00004 -0.00063 0.00127 0.00063 3.09014 D100 1.01545 0.00000 -0.00091 0.00079 -0.00012 1.01533 D101 3.08490 -0.00001 -0.00111 0.00094 -0.00017 3.08472 D102 -1.07045 0.00001 -0.00079 0.00092 0.00012 -1.07033 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.087582 0.001800 NO RMS Displacement 0.021182 0.001200 NO Predicted change in Energy=-1.729145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.636332 -0.326885 -0.036490 2 12 0 2.694186 -1.147423 0.477269 3 17 0 0.767366 -1.044000 -1.762956 4 17 0 0.138121 -1.150349 2.011453 5 8 0 -2.536429 -1.021962 -0.220551 6 6 0 -3.123167 -1.955554 0.741418 7 1 0 -3.532915 -2.801859 0.182910 8 1 0 -2.286012 -2.309685 1.346005 9 6 0 -4.174600 -1.277853 1.603046 10 1 0 -5.001119 -0.876144 1.008524 11 1 0 -4.591883 -2.007736 2.304230 12 1 0 -3.732890 -0.466340 2.188549 13 6 0 -3.262210 -0.890934 -1.478452 14 1 0 -4.331243 -0.848411 -1.245910 15 1 0 -2.970491 0.085814 -1.875091 16 6 0 -2.931400 -2.004024 -2.459877 17 1 0 -3.227571 -2.985091 -2.077624 18 1 0 -3.478161 -1.832952 -3.393216 19 1 0 -1.860997 -2.022128 -2.681084 20 8 0 -0.930860 1.659824 -0.232926 21 6 0 -1.703238 2.414639 0.745865 22 1 0 -2.586192 1.801416 0.950134 23 1 0 -2.044770 3.335552 0.262468 24 6 0 -0.073947 2.469427 -1.106424 25 1 0 0.771706 1.829574 -1.361317 26 1 0 0.303634 3.309919 -0.518482 27 6 0 -0.828699 2.917444 -2.344627 28 1 0 -0.169380 3.531060 -2.966982 29 1 0 -1.142828 2.054993 -2.939812 30 1 0 -1.710086 3.518049 -2.097476 31 6 0 -0.914013 2.693735 2.014903 32 1 0 -1.543929 3.253017 2.714916 33 1 0 -0.598725 1.763693 2.495978 34 1 0 -0.021817 3.292226 1.811355 35 6 0 2.898014 0.977217 0.562567 36 1 0 3.661810 1.249556 1.307473 37 1 0 3.236936 1.418631 -0.386962 38 1 0 1.999540 1.537444 0.865430 39 6 0 3.545497 -3.078525 0.583580 40 1 0 4.296148 -3.254446 -0.200539 41 1 0 4.050692 -3.267669 1.541703 42 1 0 2.795227 -3.874166 0.471423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.468369 0.000000 3 Cl 2.337799 2.956677 0.000000 4 Cl 2.339219 2.981141 3.827979 0.000000 5 O 2.031595 5.278449 3.646171 3.485907 0.000000 6 C 3.072792 5.879153 4.715831 3.591287 1.463298 7 H 3.816258 6.449852 5.036752 4.421262 2.079374 8 H 2.926471 5.187285 4.537699 2.768267 2.043292 9 C 4.013945 6.961652 5.983952 4.333891 2.464668 10 H 4.521626 7.718389 6.401929 5.243361 2.758003 11 H 4.893936 7.560735 6.796494 4.815990 3.401641 12 H 3.815615 6.685780 6.016676 3.934965 2.746634 13 C 3.048382 6.274494 4.042505 4.879445 1.458163 14 H 3.922633 7.239848 5.128489 5.538663 2.074327 15 H 2.999845 6.256439 3.906485 5.128040 2.037910 16 C 3.735363 6.403734 3.884356 5.490311 2.476899 17 H 4.236367 6.706095 4.452682 5.604883 2.789314 18 H 4.648853 7.317682 4.615700 6.538646 3.407398 19 H 3.371577 5.611595 2.950930 5.174590 2.740577 20 O 2.018006 4.639609 3.540569 3.751937 3.125697 21 C 3.044063 5.665489 4.935610 4.207310 3.665841 22 H 3.050417 6.066435 5.167552 4.154659 3.056867 23 H 3.935290 6.526936 5.584883 5.286517 4.411684 24 C 3.046374 4.822059 3.671922 4.782145 4.363300 25 H 2.896213 3.992347 2.901510 4.544992 4.514018 26 H 3.787109 5.155013 4.551963 5.130493 5.188441 27 C 3.986248 6.074286 4.310313 6.037973 4.790298 28 H 4.867192 6.476965 4.822690 6.840684 5.820293 29 H 3.789348 6.054303 3.825910 6.035733 4.336375 30 H 4.492674 6.913288 5.202111 6.487920 4.981705 31 C 3.661893 5.489801 5.574039 3.985471 4.629891 32 H 4.605395 6.506347 6.622520 4.765897 5.279911 33 H 3.284102 4.836635 5.280896 3.044560 4.346735 34 H 4.109760 5.372796 5.674624 4.449954 5.391117 35 C 3.814598 2.136098 3.746069 3.773966 5.843216 36 H 4.771314 2.714967 4.802680 4.321056 6.775900 37 H 4.262848 2.761541 3.749225 4.685586 6.270242 38 H 3.352164 2.800305 3.884651 3.464460 5.320238 39 C 5.044176 2.113099 4.166957 4.167361 6.470387 40 H 5.738195 2.732261 4.447417 5.158423 7.188080 41 H 5.753877 2.732869 5.161948 4.473469 7.179060 42 H 4.961530 2.728621 4.136969 4.105008 6.086087 6 7 8 9 10 6 C 0.000000 7 H 1.093644 0.000000 8 H 1.091678 1.774766 0.000000 9 C 1.518945 2.179711 2.167374 0.000000 10 H 2.182470 2.558445 3.088808 1.094513 0.000000 11 H 2.145281 2.500409 2.515235 1.094766 1.768284 12 H 2.164188 3.085001 2.490233 1.093836 1.780113 13 C 2.465882 2.546574 3.308077 3.236942 3.034645 14 H 2.575789 2.548492 3.610584 2.885395 2.352015 15 H 3.322141 3.590312 4.072148 3.925163 3.655687 16 C 3.207400 2.825364 3.872298 4.310477 4.193525 17 H 3.002973 2.288410 3.614408 4.166396 4.137323 18 H 4.151657 3.705463 4.910062 5.075017 4.755018 19 H 3.648428 3.406721 4.059652 4.925492 4.978639 20 O 4.338954 5.181720 4.481793 4.745797 4.953720 21 C 4.595085 5.556661 4.797815 4.525139 4.666290 22 H 3.800885 4.761833 4.141011 3.525795 3.606190 23 H 5.421083 6.315751 5.753342 5.255172 5.199517 24 C 5.682669 6.435316 5.809264 6.180509 6.320037 25 H 5.823979 6.508807 5.814869 6.550534 6.801659 26 H 6.407459 7.250165 6.462394 6.753008 6.927862 27 C 6.207606 6.812610 6.562576 6.661809 6.560794 28 H 7.251208 7.832052 7.562823 7.749360 7.653352 29 H 5.792900 6.249233 6.222982 6.398207 6.250386 30 H 6.325856 6.961616 6.793507 6.539753 6.307699 31 C 5.302642 6.357389 5.231063 5.155052 5.519172 32 H 5.789464 6.857743 5.776526 5.355881 5.649239 33 H 4.825358 5.899493 4.556510 4.778620 5.344373 34 H 6.188888 7.219246 6.060078 6.178562 6.543187 35 C 6.699833 7.468762 6.188023 7.495986 8.125892 36 H 7.525229 8.333227 6.931542 8.239204 8.924926 37 H 7.287612 7.998011 6.885236 8.134005 8.664810 38 H 6.201495 7.064237 5.779041 6.825685 7.406423 39 C 6.764396 7.095139 5.931181 7.992598 8.836045 40 H 7.590825 7.851502 6.827093 8.883322 9.672503 41 H 7.336644 7.718445 6.411696 8.462774 9.377576 42 H 6.227468 6.424832 5.388088 7.523291 8.370163 11 12 13 14 15 11 H 0.000000 12 H 1.768376 0.000000 13 C 4.162206 3.721387 0.000000 14 H 3.743723 3.507067 1.094859 0.000000 15 H 4.947584 4.171247 1.093828 1.766434 0.000000 16 C 5.045189 4.961323 1.520394 2.183739 2.170466 17 H 4.692250 4.979929 2.178463 2.544650 3.088295 18 H 5.807910 5.752271 2.144844 2.511572 2.498818 19 H 5.684303 5.444060 2.165484 3.088600 2.514760 20 O 5.769856 4.270303 3.673267 4.345110 3.055210 21 C 5.507283 3.808000 4.278410 4.639080 3.728105 22 H 4.512871 2.826890 3.688329 3.858677 3.327593 23 H 6.261573 4.584094 4.730343 5.000870 3.998364 24 C 7.217291 5.732664 4.647091 5.399266 3.829155 25 H 7.545148 6.177714 4.866966 5.764114 4.160373 26 H 7.759590 6.154809 5.593206 6.269206 4.791152 27 C 7.747956 6.358774 4.601736 5.258960 3.581322 28 H 8.833032 7.433526 5.597798 6.281954 4.572545 29 H 7.476745 6.274203 3.912267 4.633038 2.889922 30 H 7.629814 6.191696 4.715020 5.163487 3.663102 31 C 5.976141 4.238194 5.528780 5.903995 5.114920 32 H 6.093784 4.347669 6.140778 6.346571 5.756251 33 H 5.495975 3.858827 5.471498 5.895464 5.248505 34 H 7.015556 5.295390 6.230715 6.712890 5.706632 35 C 8.248751 6.978293 6.753081 7.672396 6.416863 36 H 8.928993 7.642132 7.764350 8.649285 7.447847 37 H 8.959515 7.665824 6.983147 7.946987 6.520973 38 H 7.621371 6.215026 6.251145 7.087233 5.858233 39 C 8.385951 7.897744 7.441935 8.388294 7.649588 40 H 9.318006 8.828744 8.021721 9.017409 8.171015 41 H 8.767153 8.297590 8.261279 9.158626 8.498078 42 H 7.836590 7.561621 7.028102 7.930385 7.377742 16 17 18 19 20 16 C 0.000000 17 H 1.093767 0.000000 18 H 1.095141 1.766635 0.000000 19 H 1.093171 1.777354 1.777115 0.000000 20 O 4.731306 5.500275 5.354966 4.518341 0.000000 21 C 5.595511 6.281144 6.190668 5.608366 1.457513 22 H 5.121397 5.699941 5.733142 5.322700 2.039559 23 H 6.058741 6.842921 6.490921 6.115799 2.072262 24 C 5.478014 6.374978 5.943783 5.084011 1.467227 25 H 5.442086 6.299866 5.966915 4.848559 2.049588 26 H 6.517089 7.384273 7.001085 6.147618 2.080464 27 C 5.353082 6.376974 5.539445 5.057491 2.459944 28 H 6.206695 7.252841 6.316829 5.812160 3.399476 29 H 4.461496 5.521953 4.558011 4.147966 2.743778 30 H 5.667118 6.677873 5.782581 5.572875 2.745312 31 C 6.794295 7.372272 7.504232 6.722234 2.474266 32 H 7.506000 8.044693 8.180318 7.552781 3.406448 33 H 6.648125 7.097860 7.477273 6.536646 2.751004 34 H 7.399957 8.050201 8.080924 7.197705 2.769510 35 C 7.211452 7.758433 8.012545 6.493499 3.969766 36 H 8.261303 8.766681 9.087217 7.557374 4.861458 37 H 7.352546 8.002560 8.043811 6.564355 4.177611 38 H 6.921982 7.512495 7.713679 6.336566 3.131870 39 C 7.236531 7.277719 8.166892 6.403451 6.569354 40 H 7.674999 7.759017 8.523714 6.751455 7.174449 41 H 8.146107 8.133418 9.115671 7.370982 7.228095 42 H 6.699568 6.600166 7.645743 5.920200 6.708568 21 22 23 24 25 21 C 0.000000 22 H 1.094247 0.000000 23 H 1.094713 1.766238 0.000000 24 C 2.467501 3.314670 2.551112 0.000000 25 H 3.302706 4.076650 3.582901 1.090648 0.000000 26 H 2.535278 3.575404 2.474983 1.093009 1.766602 27 C 3.250965 3.897403 2.906989 1.517734 2.170635 28 H 4.169454 4.916954 3.739606 2.144259 2.521678 29 H 3.745346 4.156835 3.564817 2.162308 2.491566 30 H 3.049942 3.605872 2.390534 2.181454 3.090658 31 C 1.520272 2.173971 2.182101 3.240170 3.871341 32 H 2.146024 2.511556 2.504427 4.168632 4.899390 33 H 2.169465 2.518151 3.090365 3.708201 4.094038 34 H 2.175456 3.088728 2.548189 3.032021 3.582580 35 C 4.824035 5.559319 5.484790 3.720857 2.991493 36 H 5.518747 6.282498 6.165101 4.612035 3.976375 37 H 5.165332 5.986917 5.656214 3.547358 2.682462 38 H 3.807143 4.594104 4.466900 3.009344 2.559554 39 C 7.599369 7.845113 8.514374 6.836393 5.963722 40 H 8.308239 8.616982 9.156947 7.258174 6.294153 41 H 8.125866 8.372204 9.077093 7.545827 6.720205 42 H 7.736962 7.835883 8.686153 7.138833 6.323466 26 27 28 29 30 26 H 0.000000 27 C 2.184266 0.000000 28 H 2.503557 1.094784 0.000000 29 H 3.087058 1.093958 1.768365 0.000000 30 H 2.567412 1.094830 1.769176 1.780967 0.000000 31 C 2.877566 4.366099 5.106345 5.000954 4.269061 32 H 3.724459 5.120853 5.852406 5.794143 4.822548 33 H 3.506001 4.981515 5.757765 5.470715 5.041102 34 H 2.352525 4.250142 4.786577 5.035971 4.263826 35 C 3.652531 5.109271 5.328109 5.454967 5.896291 36 H 4.342414 6.023650 6.176912 6.463181 6.752555 37 H 3.492640 4.754817 4.766745 5.109241 5.639720 38 H 2.816555 4.495309 4.833850 4.962077 5.144214 39 C 7.248202 7.978698 8.372181 7.794080 8.850085 40 H 7.689743 8.303818 8.581214 8.079370 9.248778 41 H 7.845347 8.784511 9.184768 8.682589 9.616452 42 H 7.668053 8.196886 8.686132 7.893018 9.030057 31 32 33 34 35 31 C 0.000000 32 H 1.095266 0.000000 33 H 1.093535 1.777479 0.000000 34 H 1.093452 1.770533 1.771425 0.000000 35 C 4.425751 5.435323 4.072323 3.929905 0.000000 36 H 4.850183 5.752780 4.452982 4.242111 1.101107 37 H 4.962381 5.986927 4.810687 4.354587 1.100600 38 H 3.338726 4.349708 3.075851 2.838999 1.101289 39 C 7.433364 8.398409 6.654240 7.404028 4.107154 40 H 8.211871 9.217019 7.510839 8.096385 4.521513 41 H 7.772423 8.671537 6.916814 7.725947 4.506265 42 H 7.699229 8.640502 6.884997 7.815902 4.853327 36 37 38 39 40 36 H 0.000000 37 H 1.755053 0.000000 38 H 1.743968 1.764583 0.000000 39 C 4.389742 4.611027 4.876124 0.000000 40 H 4.791922 4.795241 5.419678 1.099667 0.000000 41 H 4.539980 5.132578 5.268176 1.099544 1.759498 42 H 5.263314 5.380115 5.483966 1.099331 1.757369 41 42 41 H 0.000000 42 H 1.757706 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354333 0.2541368 0.2223628 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 979.6949754505 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8768 LenP2D= 23704. 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= 0.000003 -0.000705 0.002593 Rot= 1.000000 0.000529 0.000310 0.000018 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973063890 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= 8768 LenP2D= 23704. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000646871 -0.000548168 0.000305326 2 12 -0.000134732 0.000187128 0.000040124 3 17 0.000025142 -0.000044901 -0.000084365 4 17 -0.000061271 0.000161793 -0.000069789 5 8 -0.000612183 0.000238319 0.000025641 6 6 0.000259899 -0.000115651 -0.000197902 7 1 0.000007443 -0.000029425 0.000015986 8 1 -0.000035733 -0.000013506 0.000047300 9 6 -0.000021352 0.000024500 0.000069194 10 1 -0.000000493 -0.000007097 0.000000693 11 1 -0.000005136 0.000002834 0.000002246 12 1 0.000035350 -0.000017028 -0.000015076 13 6 -0.000061833 0.000107927 0.000168035 14 1 -0.000019093 -0.000042436 -0.000023684 15 1 -0.000007214 -0.000014152 0.000018810 16 6 -0.000005345 0.000041132 -0.000013127 17 1 0.000034110 0.000001651 0.000014634 18 1 -0.000004983 -0.000017274 0.000004287 19 1 0.000020111 -0.000028862 -0.000007154 20 8 -0.000034822 0.000387099 0.000078069 21 6 -0.000155191 -0.000044456 -0.000353218 22 1 0.000015002 -0.000023531 0.000083877 23 1 -0.000022376 -0.000030987 -0.000034585 24 6 0.000121307 -0.000268359 0.000126939 25 1 0.000013798 0.000036127 -0.000064898 26 1 -0.000034712 0.000025319 0.000003987 27 6 -0.000053709 0.000018578 -0.000095574 28 1 -0.000001532 -0.000007881 0.000011875 29 1 0.000007506 -0.000010822 0.000036902 30 1 0.000018007 0.000025240 0.000001689 31 6 0.000033268 0.000013657 -0.000055403 32 1 0.000025982 0.000000639 0.000013030 33 1 -0.000016408 -0.000044263 -0.000031320 34 1 0.000016824 0.000035399 0.000036555 35 6 0.000183143 -0.000407839 0.000138450 36 1 -0.000045695 0.000221748 -0.000094950 37 1 0.000009069 0.000075367 0.000056483 38 1 -0.000036767 -0.000015831 -0.000028560 39 6 -0.000446660 0.000373008 -0.000250664 40 1 0.000073131 -0.000100718 0.000089346 41 1 0.000080466 -0.000068642 0.000001054 42 1 0.000190812 -0.000075636 0.000029738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646871 RMS 0.000147825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343958 RMS 0.000084352 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 13 14 15 16 17 18 DE= -2.47D-05 DEPred=-1.73D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 1.3203D+00 2.2703D-01 Trust test= 1.43D+00 RLast= 7.57D-02 DXMaxT set to 7.85D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00420 0.00495 0.00513 0.00514 Eigenvalues --- 0.00553 0.00724 0.00777 0.00855 0.00888 Eigenvalues --- 0.00957 0.01095 0.01323 0.01404 0.01610 Eigenvalues --- 0.01696 0.02415 0.03899 0.04309 0.04372 Eigenvalues --- 0.04579 0.04718 0.05139 0.05278 0.05304 Eigenvalues --- 0.05356 0.05376 0.05396 0.05494 0.05523 Eigenvalues --- 0.05530 0.05535 0.05555 0.05784 0.05807 Eigenvalues --- 0.05829 0.05833 0.05865 0.07361 0.07789 Eigenvalues --- 0.08555 0.09046 0.09489 0.09529 0.09659 Eigenvalues --- 0.09683 0.09690 0.11047 0.11200 0.11921 Eigenvalues --- 0.12733 0.12822 0.12890 0.12989 0.13952 Eigenvalues --- 0.14422 0.15292 0.15581 0.15797 0.15972 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16007 0.16012 0.16015 0.16028 Eigenvalues --- 0.16037 0.16054 0.16062 0.16138 0.16245 Eigenvalues --- 0.16611 0.16936 0.18647 0.21997 0.22011 Eigenvalues --- 0.22157 0.22675 0.23864 0.24295 0.24668 Eigenvalues --- 0.26004 0.30307 0.30337 0.30492 0.30760 Eigenvalues --- 0.34190 0.34197 0.34198 0.34244 0.34262 Eigenvalues --- 0.34263 0.34269 0.34280 0.34318 0.34354 Eigenvalues --- 0.34361 0.34378 0.34382 0.34384 0.34414 Eigenvalues --- 0.34420 0.34451 0.34473 0.34601 0.34884 Eigenvalues --- 0.35865 0.36587 0.36724 0.37065 0.37229 Eigenvalues --- 0.37231 0.37328 0.37408 0.38238 0.41619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.03682772D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91404 -0.20522 -0.97817 0.34655 -0.07720 Iteration 1 RMS(Cart)= 0.08016906 RMS(Int)= 0.00116070 Iteration 2 RMS(Cart)= 0.00231051 RMS(Int)= 0.00004818 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00004817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41780 0.00002 -0.00069 0.00093 0.00022 4.41802 R2 4.42048 -0.00018 0.00122 -0.00147 -0.00028 4.42020 R3 3.83916 0.00034 -0.00191 0.00201 0.00010 3.83926 R4 3.81348 0.00013 -0.00167 0.00075 -0.00093 3.81255 R5 5.58731 -0.00007 -0.01800 -0.00680 -0.02478 5.56253 R6 5.63354 -0.00005 -0.00753 -0.00381 -0.01132 5.62222 R7 4.03664 -0.00013 0.00092 -0.00054 0.00037 4.03701 R8 3.99318 -0.00015 0.00121 -0.00113 0.00007 3.99325 R9 2.76523 -0.00007 0.00115 -0.00007 0.00108 2.76631 R10 2.75553 -0.00008 -0.00074 -0.00066 -0.00140 2.75413 R11 2.06669 0.00002 0.00003 0.00010 0.00014 2.06682 R12 2.06297 0.00000 -0.00026 -0.00004 -0.00030 2.06267 R13 2.87039 0.00002 -0.00031 0.00002 -0.00030 2.87009 R14 2.06833 0.00000 0.00002 0.00002 0.00005 2.06838 R15 2.06881 0.00000 0.00006 0.00000 0.00006 2.06887 R16 2.06705 -0.00001 -0.00016 -0.00010 -0.00025 2.06680 R17 2.06898 0.00001 -0.00007 -0.00001 -0.00008 2.06890 R18 2.06703 -0.00002 -0.00002 -0.00005 -0.00007 2.06697 R19 2.87313 0.00001 -0.00009 -0.00004 -0.00013 2.87300 R20 2.06692 -0.00001 -0.00012 -0.00006 -0.00018 2.06674 R21 2.06952 0.00000 -0.00001 0.00000 0.00000 2.06952 R22 2.06579 0.00002 0.00008 0.00009 0.00017 2.06596 R23 2.75430 -0.00021 0.00208 -0.00003 0.00205 2.75635 R24 2.77266 -0.00007 0.00045 -0.00037 0.00008 2.77274 R25 2.06783 0.00002 -0.00013 0.00000 -0.00013 2.06769 R26 2.06871 -0.00001 -0.00027 -0.00010 -0.00037 2.06834 R27 2.87290 0.00002 -0.00042 -0.00002 -0.00044 2.87246 R28 2.06103 0.00000 0.00037 -0.00002 0.00036 2.06138 R29 2.06549 0.00001 -0.00026 0.00004 -0.00021 2.06528 R30 2.86810 0.00004 0.00008 0.00041 0.00049 2.86859 R31 2.06884 -0.00001 -0.00001 -0.00004 -0.00005 2.06879 R32 2.06728 -0.00002 0.00014 0.00001 0.00015 2.06743 R33 2.06893 0.00000 -0.00006 -0.00005 -0.00011 2.06882 R34 2.06975 -0.00001 0.00007 0.00002 0.00009 2.06984 R35 2.06648 0.00003 -0.00014 0.00002 -0.00013 2.06635 R36 2.06633 0.00002 -0.00002 -0.00004 -0.00006 2.06626 R37 2.08079 -0.00004 0.00010 -0.00004 0.00006 2.08085 R38 2.07983 -0.00002 -0.00001 0.00000 -0.00001 2.07982 R39 2.08113 0.00001 0.00008 0.00009 0.00016 2.08129 R40 2.07807 0.00000 -0.00042 0.00002 -0.00039 2.07768 R41 2.07784 0.00005 -0.00041 0.00015 -0.00026 2.07758 R42 2.07743 -0.00007 0.00093 -0.00001 0.00092 2.07836 A1 1.91747 0.00014 -0.00607 -0.00072 -0.00695 1.91052 A2 1.97112 0.00014 0.00244 0.00165 0.00414 1.97526 A3 1.89414 -0.00022 0.01056 0.00094 0.01145 1.90559 A4 1.84266 -0.00004 -0.00535 -0.00121 -0.00649 1.83616 A5 2.07157 0.00011 0.00726 0.00412 0.01126 2.08284 A6 1.76349 -0.00014 -0.00925 -0.00499 -0.01418 1.74931 A7 1.40118 0.00007 0.00034 0.00106 0.00128 1.40246 A8 1.62848 0.00014 -0.00556 -0.00016 -0.00561 1.62286 A9 1.90989 -0.00016 0.01674 0.00354 0.02024 1.93013 A10 1.63308 -0.00007 -0.00188 -0.00163 -0.00355 1.62952 A11 1.89509 0.00005 0.00752 0.00326 0.01052 1.90561 A12 2.62300 0.00001 -0.01178 -0.00374 -0.01548 2.60752 A13 1.41261 -0.00012 0.00154 -0.00153 0.00005 1.41266 A14 1.40298 -0.00010 -0.00083 -0.00177 -0.00256 1.40043 A15 2.13381 -0.00022 0.00090 -0.00137 -0.00051 2.13330 A16 2.10939 0.00014 0.00237 0.00148 0.00382 2.11321 A17 2.00961 0.00007 -0.00069 -0.00014 -0.00088 2.00873 A18 1.88412 0.00001 -0.00050 -0.00014 -0.00064 1.88348 A19 1.83750 0.00005 -0.00012 0.00075 0.00062 1.83813 A20 1.94530 -0.00003 -0.00062 -0.00034 -0.00095 1.94435 A21 1.89559 -0.00001 0.00112 0.00010 0.00122 1.89681 A22 1.95584 0.00003 0.00127 0.00060 0.00187 1.95772 A23 1.94057 -0.00005 -0.00119 -0.00095 -0.00213 1.93843 A24 1.95881 0.00000 -0.00010 -0.00009 -0.00020 1.95861 A25 1.90679 0.00002 0.00014 0.00017 0.00030 1.90709 A26 1.93384 -0.00006 -0.00094 -0.00081 -0.00175 1.93209 A27 1.88049 -0.00001 -0.00015 0.00005 -0.00010 1.88038 A28 1.90012 0.00003 0.00094 0.00054 0.00149 1.90161 A29 1.88148 0.00002 0.00014 0.00018 0.00032 1.88180 A30 1.88206 0.00003 0.00050 0.00018 0.00068 1.88274 A31 1.83414 0.00001 -0.00014 0.00020 0.00006 1.83420 A32 1.96359 -0.00002 -0.00089 -0.00057 -0.00147 1.96212 A33 1.87836 0.00001 -0.00026 0.00014 -0.00012 1.87824 A34 1.95842 0.00000 0.00026 0.00000 0.00026 1.95867 A35 1.94083 -0.00001 0.00053 0.00010 0.00063 1.94145 A36 1.95213 -0.00001 -0.00049 -0.00020 -0.00068 1.95145 A37 1.90408 0.00001 0.00087 0.00033 0.00120 1.90528 A38 1.93456 0.00003 0.00019 0.00018 0.00036 1.93492 A39 1.87840 0.00000 0.00026 0.00023 0.00049 1.87889 A40 1.89759 -0.00002 -0.00144 -0.00076 -0.00220 1.89539 A41 1.89546 -0.00001 0.00064 0.00023 0.00087 1.89633 A42 2.11978 0.00014 0.00185 0.00038 0.00204 2.12182 A43 2.11291 -0.00024 -0.00603 -0.00174 -0.00789 2.10502 A44 2.00814 0.00011 -0.00097 0.00019 -0.00095 2.00719 A45 1.83666 0.00009 -0.00090 -0.00042 -0.00132 1.83533 A46 1.88016 0.00004 -0.00118 0.00016 -0.00102 1.87913 A47 1.96118 -0.00017 0.00138 0.00000 0.00138 1.96256 A48 1.87772 -0.00001 0.00065 0.00033 0.00098 1.87869 A49 1.94545 -0.00003 0.00043 -0.00071 -0.00029 1.94516 A50 1.95641 0.00009 -0.00046 0.00062 0.00016 1.95657 A51 1.84238 0.00004 -0.00104 -0.00098 -0.00202 1.84036 A52 1.88160 -0.00001 0.00099 0.00053 0.00151 1.88311 A53 1.93707 0.00002 0.00132 0.00061 0.00193 1.93900 A54 1.88493 0.00002 -0.00007 0.00016 0.00009 1.88503 A55 1.94776 -0.00004 -0.00151 -0.00040 -0.00191 1.94585 A56 1.96453 -0.00002 0.00027 0.00004 0.00031 1.96484 A57 1.90682 -0.00002 -0.00057 -0.00039 -0.00095 1.90587 A58 1.93257 -0.00004 0.00081 0.00034 0.00115 1.93372 A59 1.95855 0.00000 0.00156 0.00047 0.00203 1.96058 A60 1.88128 0.00003 -0.00006 0.00011 0.00005 1.88133 A61 1.88145 0.00000 -0.00066 -0.00037 -0.00103 1.88042 A62 1.90090 0.00003 -0.00117 -0.00020 -0.00137 1.89953 A63 1.90571 0.00005 -0.00139 -0.00003 -0.00142 1.90428 A64 1.93989 -0.00010 0.00103 -0.00040 0.00064 1.94052 A65 1.94838 0.00008 0.00044 0.00060 0.00103 1.94942 A66 1.89541 0.00001 -0.00036 -0.00035 -0.00071 1.89470 A67 1.88468 -0.00005 -0.00023 0.00000 -0.00022 1.88446 A68 1.88825 0.00001 0.00047 0.00016 0.00063 1.88888 A69 1.91687 0.00033 -0.00224 0.00136 -0.00089 1.91599 A70 1.97561 0.00008 -0.00301 -0.00033 -0.00335 1.97227 A71 2.02540 -0.00013 0.00521 0.00092 0.00614 2.03154 A72 1.84506 -0.00019 0.00148 -0.00068 0.00078 1.84584 A73 1.82767 -0.00010 -0.00037 -0.00053 -0.00089 1.82677 A74 1.85925 -0.00002 -0.00110 -0.00092 -0.00202 1.85723 A75 1.96636 0.00012 0.00479 0.00143 0.00622 1.97258 A76 1.96725 0.00003 0.00146 -0.00031 0.00112 1.96837 A77 1.96203 0.00024 -0.00675 0.00144 -0.00531 1.95672 A78 1.85479 -0.00014 0.00175 -0.00112 0.00059 1.85538 A79 1.85182 -0.00016 -0.00054 -0.00080 -0.00133 1.85049 A80 1.85248 -0.00013 -0.00065 -0.00091 -0.00158 1.85090 D1 -0.44607 -0.00004 -0.00687 -0.00431 -0.01111 -0.45718 D2 -2.49813 -0.00017 0.00240 -0.00335 -0.00094 -2.49907 D3 1.84479 0.00005 0.00613 0.00125 0.00730 1.85209 D4 0.44290 0.00003 0.00612 0.00404 0.01004 0.45295 D5 2.57333 0.00026 0.00236 0.00490 0.00733 2.58066 D6 -1.75013 0.00012 -0.00916 -0.00006 -0.00923 -1.75936 D7 1.99780 -0.00002 -0.05202 -0.02623 -0.07825 1.91955 D8 -0.86871 0.00002 -0.06304 -0.02606 -0.08911 -0.95783 D9 -0.09772 -0.00024 -0.04245 -0.02550 -0.06786 -0.16558 D10 -2.96423 -0.00020 -0.05347 -0.02533 -0.07873 -3.04296 D11 -2.26556 -0.00029 -0.04389 -0.02726 -0.07120 -2.33676 D12 1.15111 -0.00025 -0.05491 -0.02709 -0.08207 1.06904 D13 -3.07740 -0.00013 0.03338 0.00731 0.04056 -3.03684 D14 -0.25963 -0.00009 0.01324 0.00298 0.01612 -0.24351 D15 -0.87318 -0.00004 0.04033 0.01053 0.05096 -0.82222 D16 1.94459 -0.00001 0.02019 0.00620 0.02652 1.97111 D17 1.12960 -0.00013 0.03078 0.00751 0.03827 1.16786 D18 -2.33582 -0.00010 0.01064 0.00318 0.01383 -2.32199 D19 0.32892 -0.00001 0.00616 0.00322 0.00939 0.33832 D20 -1.29526 0.00008 0.00712 0.00479 0.01200 -1.28326 D21 2.18601 0.00008 0.01290 0.00676 0.01964 2.20565 D22 -0.32926 -0.00001 -0.00615 -0.00343 -0.00960 -0.33886 D23 1.28948 0.00014 -0.01146 -0.00326 -0.01464 1.27484 D24 -2.20313 0.00014 -0.02334 -0.00725 -0.03071 -2.23384 D25 -3.06537 0.00003 -0.01732 -0.00367 -0.02102 -3.08639 D26 -1.00784 0.00007 -0.01891 -0.00382 -0.02275 -1.03060 D27 1.14998 0.00000 -0.01868 -0.00463 -0.02334 1.12663 D28 1.81360 -0.00004 -0.01726 -0.00465 -0.02185 1.79175 D29 -2.41206 0.00000 -0.01885 -0.00480 -0.02358 -2.43564 D30 -0.25424 -0.00007 -0.01862 -0.00560 -0.02417 -0.27841 D31 -0.61039 -0.00002 -0.00889 -0.00183 -0.01075 -0.62114 D32 1.44713 0.00002 -0.01048 -0.00198 -0.01248 1.43465 D33 -2.67824 -0.00005 -0.01026 -0.00278 -0.01307 -2.69131 D34 1.31760 0.00003 0.00472 0.00390 0.00848 1.32608 D35 -2.86660 -0.00004 0.01151 0.00326 0.01464 -2.85196 D36 -0.77376 -0.00002 0.00682 0.00289 0.00959 -0.76417 D37 2.81807 0.00007 0.01261 0.00726 0.01997 2.83804 D38 -1.36613 0.00000 0.01940 0.00661 0.02613 -1.34000 D39 0.72671 0.00002 0.01471 0.00624 0.02108 0.74779 D40 -1.08832 0.00004 0.00098 0.00301 0.00399 -1.08433 D41 1.01066 -0.00003 0.00777 0.00236 0.01015 1.02082 D42 3.10351 -0.00001 0.00308 0.00199 0.00510 3.10860 D43 -2.23661 0.00000 -0.01227 -0.00406 -0.01632 -2.25294 D44 -0.21439 0.00002 -0.01128 -0.00364 -0.01491 -0.22929 D45 1.89152 -0.00002 -0.01313 -0.00450 -0.01762 1.87391 D46 0.64447 -0.00002 -0.00139 -0.00397 -0.00537 0.63910 D47 2.66670 0.00000 -0.00039 -0.00354 -0.00395 2.66275 D48 -1.51058 -0.00004 -0.00224 -0.00441 -0.00666 -1.51724 D49 -2.65831 -0.00009 -0.00038 -0.00772 -0.00810 -2.66641 D50 -0.65834 -0.00007 -0.00052 -0.00739 -0.00790 -0.66625 D51 1.45596 -0.00009 -0.00047 -0.00746 -0.00793 1.44803 D52 0.73983 -0.00001 -0.01086 -0.00736 -0.01823 0.72161 D53 2.73980 0.00001 -0.01100 -0.00702 -0.01803 2.72177 D54 -1.42909 -0.00001 -0.01095 -0.00710 -0.01806 -1.44715 D55 1.05240 -0.00001 -0.00031 -0.00067 -0.00098 1.05142 D56 3.13699 0.00000 -0.00047 -0.00056 -0.00103 3.13596 D57 -1.07582 0.00000 -0.00078 -0.00072 -0.00150 -1.07732 D58 -1.06131 -0.00002 -0.00012 -0.00067 -0.00080 -1.06210 D59 1.02328 -0.00001 -0.00029 -0.00056 -0.00085 1.02243 D60 3.09365 -0.00001 -0.00060 -0.00072 -0.00132 3.09233 D61 3.09676 0.00001 -0.00162 -0.00055 -0.00217 3.09459 D62 -1.10184 0.00001 -0.00178 -0.00044 -0.00222 -1.10406 D63 0.96854 0.00001 -0.00209 -0.00060 -0.00269 0.96585 D64 1.09894 0.00000 0.00143 -0.00180 -0.00036 1.09858 D65 -3.10822 0.00000 0.00203 -0.00142 0.00061 -3.10761 D66 -1.02188 0.00001 0.00348 -0.00081 0.00267 -1.01921 D67 -1.02719 -0.00002 0.00125 -0.00161 -0.00036 -1.02755 D68 1.04884 -0.00001 0.00184 -0.00123 0.00061 1.04945 D69 3.13517 0.00000 0.00330 -0.00062 0.00267 3.13784 D70 -3.13214 -0.00002 0.00103 -0.00185 -0.00083 -3.13296 D71 -1.05611 -0.00001 0.00162 -0.00148 0.00014 -1.05597 D72 1.03022 0.00000 0.00308 -0.00087 0.00221 1.03243 D73 -0.77292 0.00005 -0.01915 -0.00356 -0.02276 -0.79568 D74 -2.77251 0.00000 -0.01893 -0.00380 -0.02279 -2.79530 D75 1.34728 -0.00002 -0.01842 -0.00470 -0.02318 1.32410 D76 2.67429 0.00008 0.00073 0.00087 0.00166 2.67596 D77 0.67471 0.00003 0.00095 0.00063 0.00163 0.67634 D78 -1.48869 0.00000 0.00146 -0.00027 0.00124 -1.48744 D79 -0.21403 0.00000 0.03951 0.01370 0.05315 -0.16087 D80 -2.22527 -0.00003 0.03964 0.01375 0.05334 -2.17193 D81 1.89902 0.00000 0.03779 0.01295 0.05068 1.94970 D82 2.62325 0.00005 0.02113 0.00969 0.03087 2.65413 D83 0.61201 0.00001 0.02126 0.00974 0.03106 0.64307 D84 -1.54689 0.00004 0.01941 0.00894 0.02840 -1.51849 D85 -3.13263 0.00002 -0.00444 -0.00039 -0.00483 -3.13746 D86 -1.04203 0.00001 -0.00514 -0.00109 -0.00623 -1.04826 D87 1.06799 0.00000 -0.00352 -0.00075 -0.00427 1.06371 D88 -1.07582 0.00000 -0.00438 -0.00141 -0.00579 -1.08161 D89 1.01478 -0.00002 -0.00508 -0.00211 -0.00719 1.00759 D90 3.12480 -0.00002 -0.00347 -0.00176 -0.00523 3.11956 D91 1.03015 0.00003 -0.00357 -0.00105 -0.00462 1.02553 D92 3.12075 0.00001 -0.00427 -0.00175 -0.00602 3.11473 D93 -1.05242 0.00001 -0.00265 -0.00141 -0.00406 -1.05648 D94 3.12602 -0.00002 0.00166 0.00327 0.00494 3.13095 D95 -1.08777 -0.00001 0.00172 0.00338 0.00510 -1.08267 D96 1.04037 -0.00001 0.00188 0.00369 0.00558 1.04595 D97 -1.10740 0.00002 0.00026 0.00218 0.00244 -1.10496 D98 0.96200 0.00003 0.00032 0.00228 0.00260 0.96460 D99 3.09014 0.00004 0.00048 0.00260 0.00308 3.09322 D100 1.01533 0.00000 -0.00074 0.00213 0.00139 1.01671 D101 3.08472 0.00001 -0.00068 0.00223 0.00155 3.08627 D102 -1.07033 0.00002 -0.00052 0.00255 0.00203 -1.06829 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.356609 0.001800 NO RMS Displacement 0.080536 0.001200 NO Predicted change in Energy=-3.628101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.632149 -0.340486 -0.032389 2 12 0 2.680640 -1.162231 0.527198 3 17 0 0.788639 -1.099331 -1.726896 4 17 0 0.113673 -1.150748 2.031216 5 8 0 -2.535414 -1.026622 -0.217872 6 6 0 -3.104453 -2.009473 0.705767 7 1 0 -3.539018 -2.817925 0.110978 8 1 0 -2.254824 -2.404944 1.265363 9 6 0 -4.121645 -1.371811 1.636050 10 1 0 -4.959732 -0.926887 1.090465 11 1 0 -4.528025 -2.136616 2.305758 12 1 0 -3.651085 -0.601730 2.253893 13 6 0 -3.292401 -0.822357 -1.446419 14 1 0 -4.355901 -0.805737 -1.186969 15 1 0 -3.018823 0.180731 -1.786053 16 6 0 -2.974745 -1.867524 -2.503827 17 1 0 -3.252755 -2.873564 -2.177160 18 1 0 -3.543912 -1.644243 -3.412412 19 1 0 -1.909250 -1.862409 -2.748597 20 8 0 -0.941103 1.639778 -0.263633 21 6 0 -1.684440 2.416909 0.721775 22 1 0 -2.570105 1.816535 0.950621 23 1 0 -2.023696 3.335594 0.233009 24 6 0 -0.090879 2.428627 -1.162367 25 1 0 0.723500 1.762641 -1.450771 26 1 0 0.335138 3.252565 -0.584388 27 6 0 -0.872000 2.908257 -2.372370 28 1 0 -0.212693 3.500884 -3.014710 29 1 0 -1.237438 2.060657 -2.959692 30 1 0 -1.722701 3.539063 -2.095037 31 6 0 -0.868012 2.702047 1.971839 32 1 0 -1.477198 3.282104 2.673365 33 1 0 -0.560010 1.774744 2.462670 34 1 0 0.029869 3.283102 1.744348 35 6 0 2.864780 0.965526 0.577200 36 1 0 3.601849 1.257878 1.341249 37 1 0 3.232834 1.387746 -0.370205 38 1 0 1.955255 1.529784 0.836821 39 6 0 3.574609 -3.069678 0.693986 40 1 0 4.350279 -3.248775 -0.064347 41 1 0 4.054068 -3.231192 1.670063 42 1 0 2.842245 -3.881793 0.576880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.458754 0.000000 3 Cl 2.337914 2.943563 0.000000 4 Cl 2.339069 2.975151 3.818590 0.000000 5 O 2.031650 5.270743 3.651269 3.477278 0.000000 6 C 3.072894 5.849531 4.679997 3.584768 1.463869 7 H 3.822060 6.449706 5.005993 4.450724 2.079455 8 H 2.929031 5.142765 4.463285 2.787350 2.044135 9 C 4.002986 6.895256 5.957729 4.259453 2.464206 10 H 4.509173 7.664721 6.403986 5.164742 2.756631 11 H 4.885782 7.488495 6.753161 4.753175 3.401661 12 H 3.795959 6.586833 5.983764 3.811089 2.744973 13 C 3.051003 6.299833 4.100033 4.878845 1.457423 14 H 3.926300 7.251094 5.181120 5.518408 2.074153 15 H 3.007194 6.295916 4.017316 5.114383 2.037297 16 C 3.731971 6.455070 3.918775 5.533417 2.475019 17 H 4.228960 6.741468 4.436609 5.657858 2.786500 18 H 4.647871 7.382270 4.680694 6.576819 3.406407 19 H 3.365267 5.682268 2.984085 5.238826 2.737735 20 O 2.017516 4.646901 3.554696 3.763764 3.107026 21 C 3.046195 5.648187 4.947328 4.204286 3.669468 22 H 3.061817 6.051666 5.191583 4.144287 3.074105 23 H 3.939594 6.515194 5.605267 5.284804 4.415210 24 C 3.039376 4.840476 3.679501 4.801327 4.336654 25 H 2.876237 4.037033 2.876000 4.580826 4.463244 26 H 3.761696 5.121272 4.522166 5.126363 5.165834 27 C 4.010906 6.131690 4.385787 6.069485 4.784567 28 H 4.881220 6.531549 4.880892 6.870631 5.806518 29 H 3.834184 6.156033 3.950987 6.086690 4.328235 30 H 4.527109 6.954689 5.287443 6.510957 5.002972 31 C 3.650968 5.441743 5.556583 3.976338 4.634440 32 H 4.599823 6.453353 6.610090 4.753252 5.295677 33 H 3.271807 4.782644 5.256579 3.032904 4.351457 34 H 4.089676 5.316862 5.641895 4.443910 5.385601 35 C 3.782298 2.136295 3.725971 3.763159 5.810584 36 H 4.729523 2.714448 4.783733 4.294753 6.731700 37 H 4.247235 2.759100 3.741692 4.684010 6.255003 38 H 3.308791 2.805172 3.853036 3.464572 5.273869 39 C 5.066846 2.113138 4.183846 4.177147 6.506761 40 H 5.769208 2.737022 4.479895 5.171261 7.237009 41 H 5.763260 2.733687 5.171769 4.470503 7.200396 42 H 4.998348 2.724812 4.155331 4.125386 6.140264 6 7 8 9 10 6 C 0.000000 7 H 1.093716 0.000000 8 H 1.091519 1.775475 0.000000 9 C 1.518788 2.180950 2.165593 0.000000 10 H 2.182211 2.560048 3.087356 1.094537 0.000000 11 H 2.145389 2.501875 2.514332 1.094797 1.768263 12 H 2.162693 3.084828 2.485622 1.093701 1.780970 13 C 2.465051 2.543344 3.306798 3.239006 3.037548 14 H 2.568570 2.529993 3.603598 2.888728 2.359236 15 H 3.318659 3.586261 4.071922 3.916299 3.642568 16 C 3.215349 2.838815 3.874777 4.324314 4.212352 17 H 3.013290 2.306647 3.614753 4.189368 4.169016 18 H 4.157634 3.713736 4.911415 5.088709 4.774416 19 H 3.658247 3.427292 4.065175 4.935637 4.991898 20 O 4.351650 5.173066 4.519234 4.774339 4.956888 21 C 4.648608 5.587130 4.885805 4.596767 4.695151 22 H 3.870894 4.808536 4.244921 3.611459 3.640912 23 H 5.473690 6.338525 5.837205 5.341309 5.246360 24 C 5.680518 6.406042 5.825800 6.206572 6.327753 25 H 5.790745 6.449009 5.797980 6.544363 6.781635 26 H 6.417502 7.234879 6.491294 6.795448 6.950439 27 C 6.216337 6.787427 6.586002 6.704223 6.588559 28 H 7.250398 7.794980 7.574176 7.787980 7.680625 29 H 5.786822 6.207001 6.231193 6.420385 6.259766 30 H 6.367103 6.969707 6.848844 6.617600 6.369498 31 C 5.366846 6.408367 5.338887 5.224481 5.539689 32 H 5.875389 6.930172 5.910135 5.452343 5.687638 33 H 4.886840 5.957982 4.666448 4.823832 5.342220 34 H 6.238107 7.254473 6.148424 6.238189 6.561074 35 C 6.670749 7.452550 6.167981 7.442744 8.066453 36 H 7.486916 8.313707 6.908158 8.164222 8.839500 37 H 7.270490 7.986063 6.868332 8.107316 8.637664 38 H 6.176096 7.043896 5.778452 6.781352 7.342794 39 C 6.762695 7.141916 5.894967 7.937415 8.808163 40 H 7.596182 7.902999 6.790256 8.842389 9.664423 41 H 7.325769 7.762506 6.375625 8.384553 9.321714 42 H 6.235817 6.486093 5.351187 7.477808 8.358594 11 12 13 14 15 11 H 0.000000 12 H 1.768500 0.000000 13 C 4.163277 3.724196 0.000000 14 H 3.741659 3.518226 1.094816 0.000000 15 H 4.938695 4.163312 1.093792 1.766294 0.000000 16 C 5.061344 4.969464 1.520327 2.183827 2.170827 17 H 4.718683 4.995411 2.177844 2.544272 3.088107 18 H 5.823090 5.762407 2.145666 2.512969 2.500258 19 H 5.699095 5.445017 2.165753 3.088906 2.516359 20 O 5.807662 4.325078 3.604122 4.300458 2.960322 21 C 5.597283 3.915004 4.216568 4.600592 3.615284 22 H 4.614895 2.952125 3.637480 3.825528 3.219719 23 H 6.364986 4.715388 4.660327 4.960458 3.875572 24 C 7.249662 5.790420 4.571578 5.352768 3.743645 25 H 7.542827 6.200950 4.775950 5.697935 4.076744 26 H 7.813231 6.229077 5.523325 6.232075 4.704171 27 C 7.791159 6.437828 4.542379 5.228431 3.520230 28 H 8.871916 7.510803 5.534849 6.249303 4.517453 29 H 7.494668 6.332099 3.850278 4.591686 2.843394 30 H 7.710395 6.306982 4.680454 5.160970 3.613004 31 C 6.076172 4.328971 5.475726 5.869240 5.010467 32 H 6.229383 4.470560 6.092141 6.316609 5.646374 33 H 5.573913 3.904607 5.430642 5.864088 5.161230 34 H 7.103726 5.375962 6.170353 6.674293 5.602050 35 C 8.201510 6.908262 6.723276 7.641197 6.388870 36 H 8.862715 7.542951 7.721992 8.600940 7.400917 37 H 8.933804 7.631006 6.972911 7.941497 6.522633 38 H 7.591653 6.162994 6.187378 7.027167 5.782808 39 C 8.313910 7.793249 7.535756 8.459102 7.758164 40 H 9.256273 8.740876 8.136842 9.111876 8.308397 41 H 8.674937 8.162371 8.335800 9.207227 8.579729 42 H 7.768883 7.465555 7.147571 8.024125 7.512634 16 17 18 19 20 16 C 0.000000 17 H 1.093671 0.000000 18 H 1.095141 1.766876 0.000000 19 H 1.093261 1.775945 1.777742 0.000000 20 O 4.631991 5.419924 5.241586 4.402007 0.000000 21 C 5.515955 6.233180 6.086221 5.514216 1.458599 22 H 5.066482 5.678561 5.653437 5.258857 2.039438 23 H 5.955436 6.772972 6.356016 5.993523 2.072307 24 C 5.345382 6.256236 5.794343 4.922965 1.467271 25 H 5.288104 6.150824 5.802215 4.664409 2.048242 26 H 6.391782 7.275943 6.857366 5.990328 2.081527 27 C 5.219857 6.255842 5.380155 4.896600 2.461825 28 H 6.058857 7.111754 6.142273 5.631521 3.400400 29 H 4.319336 5.387058 4.387604 3.985767 2.744757 30 H 5.564702 6.593147 5.649686 5.444065 2.751767 31 C 6.734307 7.347695 7.418951 6.648380 2.476104 32 H 7.454169 8.035698 8.097955 7.486679 3.407432 33 H 6.615373 7.098286 7.423593 6.496663 2.756116 34 H 7.321451 8.003648 7.977644 7.100917 2.770431 35 C 7.184633 7.729770 7.987442 6.469119 3.955548 36 H 8.234339 8.742632 9.059884 7.538915 4.833208 37 H 7.326880 7.967855 8.023234 6.531561 4.182897 38 H 6.856131 7.456334 7.640109 6.268700 3.100321 39 C 7.386827 7.409105 8.340726 6.586470 6.594518 40 H 7.843143 7.900056 8.723665 6.950461 7.206691 41 H 8.287651 8.265512 9.277891 7.547138 7.239977 42 H 6.883706 6.763896 7.855195 6.141125 6.745956 21 22 23 24 25 21 C 0.000000 22 H 1.094177 0.000000 23 H 1.094518 1.766655 0.000000 24 C 2.467704 3.314504 2.550578 0.000000 25 H 3.308503 4.076448 3.585580 1.090837 0.000000 26 H 2.546189 3.585927 2.497825 1.092897 1.766724 27 C 3.236543 3.888147 2.880455 1.517993 2.169654 28 H 4.159611 4.911037 3.722195 2.143770 2.518700 29 H 3.725577 4.138375 3.526614 2.163418 2.492174 30 H 3.032346 3.600171 2.356225 2.183068 3.091060 31 C 1.520039 2.173508 2.181860 3.240670 3.889685 32 H 2.144811 2.512008 2.501371 4.166911 4.915317 33 H 2.169662 2.515655 3.090310 3.713292 4.118563 34 H 2.175960 3.088800 2.550299 3.032111 3.605788 35 C 4.777322 5.513768 5.443609 3.728629 3.055019 36 H 5.447196 6.209485 6.098512 4.612482 4.041665 37 H 5.141126 5.966787 5.638181 3.571837 2.757704 38 H 3.748014 4.535864 4.411076 2.998556 2.608548 39 C 7.600066 7.854837 8.519450 6.863906 6.006673 40 H 8.314794 8.635928 9.168964 7.291257 6.339558 41 H 8.107451 8.359236 9.062396 7.565500 6.765402 42 H 7.757932 7.867920 8.711274 7.172837 6.360824 26 27 28 29 30 26 H 0.000000 27 C 2.184630 0.000000 28 H 2.503647 1.094757 0.000000 29 H 3.087994 1.094038 1.768440 0.000000 30 H 2.568821 1.094770 1.768440 1.780110 0.000000 31 C 2.878357 4.349102 5.092471 4.986768 4.239171 32 H 3.728055 5.095632 5.831041 5.768947 4.781627 33 H 3.502828 4.975922 5.753423 5.471989 5.023680 34 H 2.348858 4.230985 4.770210 5.022791 4.228226 35 C 3.602627 5.141759 5.366628 5.526039 5.899909 36 H 4.284653 6.044009 6.209363 6.523898 6.735184 37 H 3.452545 4.813552 4.830157 5.209759 5.671026 38 H 2.759092 4.493603 4.839373 4.988850 5.114720 39 C 7.217975 8.056710 8.442178 7.926254 8.917152 40 H 7.658931 8.396917 8.665059 8.233813 9.331642 41 H 7.807182 8.848743 9.245172 8.799906 9.663508 42 H 7.650698 8.282419 8.759913 8.028939 9.113011 31 32 33 34 35 31 C 0.000000 32 H 1.095314 0.000000 33 H 1.093468 1.777009 0.000000 34 H 1.093420 1.770403 1.771747 0.000000 35 C 4.346752 5.349132 3.992369 3.843190 0.000000 36 H 4.739507 5.627499 4.341175 4.125901 1.101141 37 H 4.901989 5.919148 4.749801 4.280501 1.100596 38 H 3.260875 4.269105 3.004987 2.757688 1.101374 39 C 7.394769 8.353672 6.609973 7.350255 4.098826 40 H 8.172448 9.170984 7.465420 8.037583 4.514269 41 H 7.715003 8.603752 6.854002 7.657396 4.496799 42 H 7.684977 8.624051 6.864980 7.785124 4.847371 36 37 38 39 40 36 H 0.000000 37 H 1.755595 0.000000 38 H 1.743459 1.763319 0.000000 39 C 4.375778 4.595427 4.878295 0.000000 40 H 4.779725 4.779075 5.420597 1.099459 0.000000 41 H 4.523756 5.115829 5.269364 1.099406 1.759611 42 H 5.251426 5.368200 5.489944 1.099819 1.756716 41 42 41 H 0.000000 42 H 1.756942 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367658 0.2540417 0.2221513 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 980.5239591171 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8785 LenP2D= 23753. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.15D-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= -0.002416 -0.016172 0.014645 Rot= 0.999996 0.002051 0.001852 0.000538 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973107118 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8785 LenP2D= 23753. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000343458 -0.000648028 0.000622499 2 12 0.000247426 0.000474183 0.000219060 3 17 0.000056368 -0.000277849 -0.000313150 4 17 -0.000029919 0.000065568 -0.000003066 5 8 -0.000946100 0.000234262 -0.000030212 6 6 0.000501330 0.000012196 -0.000254538 7 1 -0.000000227 -0.000033873 -0.000004790 8 1 -0.000042616 -0.000079722 0.000054270 9 6 -0.000040588 0.000014301 0.000093042 10 1 -0.000011449 0.000028180 -0.000019890 11 1 0.000028601 -0.000001608 -0.000012431 12 1 0.000053647 -0.000029412 -0.000033480 13 6 0.000039865 0.000239914 0.000276008 14 1 -0.000031467 -0.000104090 -0.000040374 15 1 0.000014763 0.000001455 0.000006494 16 6 -0.000028252 0.000070997 -0.000030703 17 1 0.000041212 -0.000082909 0.000064995 18 1 0.000012713 -0.000019669 -0.000016233 19 1 0.000039434 -0.000066075 -0.000051441 20 8 0.000123571 0.000622109 -0.000092203 21 6 -0.000130366 -0.000324369 -0.000442811 22 1 -0.000034669 0.000003872 0.000115811 23 1 -0.000047823 -0.000018635 0.000005400 24 6 0.000055756 -0.000218386 0.000090420 25 1 0.000134956 0.000085548 -0.000007297 26 1 0.000007065 0.000044149 0.000019097 27 6 -0.000090708 0.000014278 -0.000143065 28 1 0.000007527 -0.000011078 0.000002517 29 1 0.000001636 0.000024435 0.000044310 30 1 0.000075481 0.000027705 0.000044239 31 6 -0.000015232 0.000108203 0.000020071 32 1 0.000023744 -0.000019185 0.000011672 33 1 0.000043799 -0.000031973 -0.000016574 34 1 0.000022401 -0.000018409 0.000027648 35 6 0.000122349 -0.000216187 0.000127318 36 1 -0.000032595 0.000194397 -0.000106496 37 1 0.000024864 0.000069615 0.000039135 38 1 -0.000103805 -0.000068677 -0.000026500 39 6 -0.001122900 -0.000145204 -0.000396964 40 1 0.000147771 0.000076280 0.000027880 41 1 0.000151225 0.000075039 0.000069777 42 1 0.000387752 -0.000071347 0.000060552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122900 RMS 0.000211225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555790 RMS 0.000119720 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 16 17 18 19 DE= -4.32D-05 DEPred=-3.63D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.3203D+00 7.8728D-01 Trust test= 1.19D+00 RLast= 2.62D-01 DXMaxT set to 7.87D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00415 0.00494 0.00513 0.00515 Eigenvalues --- 0.00557 0.00724 0.00776 0.00862 0.00879 Eigenvalues --- 0.00957 0.01111 0.01317 0.01441 0.01638 Eigenvalues --- 0.01693 0.02454 0.03931 0.04301 0.04379 Eigenvalues --- 0.04576 0.04715 0.05110 0.05287 0.05317 Eigenvalues --- 0.05356 0.05376 0.05461 0.05499 0.05520 Eigenvalues --- 0.05534 0.05554 0.05560 0.05796 0.05810 Eigenvalues --- 0.05820 0.05841 0.05867 0.07396 0.07735 Eigenvalues --- 0.08683 0.09040 0.09486 0.09540 0.09653 Eigenvalues --- 0.09684 0.09701 0.11064 0.11240 0.11869 Eigenvalues --- 0.12728 0.12833 0.12883 0.12989 0.13872 Eigenvalues --- 0.14621 0.15294 0.15680 0.15778 0.15961 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16008 0.16012 0.16020 0.16028 Eigenvalues --- 0.16040 0.16053 0.16090 0.16154 0.16274 Eigenvalues --- 0.16926 0.17031 0.19510 0.22010 0.22058 Eigenvalues --- 0.22208 0.22701 0.23738 0.24635 0.24760 Eigenvalues --- 0.26846 0.30315 0.30416 0.30492 0.30762 Eigenvalues --- 0.34190 0.34197 0.34198 0.34245 0.34262 Eigenvalues --- 0.34263 0.34270 0.34282 0.34318 0.34355 Eigenvalues --- 0.34364 0.34379 0.34381 0.34395 0.34414 Eigenvalues --- 0.34422 0.34466 0.34488 0.34605 0.34901 Eigenvalues --- 0.35888 0.36585 0.36862 0.37107 0.37229 Eigenvalues --- 0.37231 0.37332 0.37426 0.38900 0.41611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.84450168D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64508 -1.27391 0.35441 0.60921 -0.33478 Iteration 1 RMS(Cart)= 0.05465884 RMS(Int)= 0.00057016 Iteration 2 RMS(Cart)= 0.00110524 RMS(Int)= 0.00001240 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41802 0.00019 0.00081 0.00099 0.00180 4.41982 R2 4.42020 -0.00012 0.00027 -0.00068 -0.00041 4.41978 R3 3.83926 0.00029 -0.00006 0.00103 0.00097 3.84024 R4 3.81255 0.00029 -0.00032 0.00202 0.00169 3.81425 R5 5.56253 -0.00005 -0.00905 -0.00458 -0.01364 5.54889 R6 5.62222 -0.00006 -0.00423 -0.00190 -0.00613 5.61609 R7 4.03701 -0.00003 0.00066 -0.00064 0.00002 4.03703 R8 3.99325 -0.00014 0.00000 -0.00077 -0.00076 3.99249 R9 2.76631 -0.00025 0.00012 0.00006 0.00018 2.76649 R10 2.75413 -0.00020 -0.00067 -0.00068 -0.00136 2.75277 R11 2.06682 0.00003 0.00009 0.00002 0.00011 2.06694 R12 2.06267 0.00002 -0.00009 -0.00005 -0.00014 2.06254 R13 2.87009 0.00000 -0.00008 -0.00019 -0.00026 2.86983 R14 2.06838 0.00003 0.00003 0.00010 0.00014 2.06851 R15 2.06887 -0.00002 0.00001 -0.00002 -0.00002 2.06885 R16 2.06680 -0.00002 -0.00009 -0.00013 -0.00022 2.06657 R17 2.06890 0.00002 -0.00001 0.00000 -0.00002 2.06888 R18 2.06697 0.00001 0.00001 -0.00008 -0.00007 2.06690 R19 2.87300 0.00010 -0.00001 0.00030 0.00030 2.87330 R20 2.06674 0.00008 -0.00004 0.00024 0.00020 2.06693 R21 2.06952 0.00001 0.00000 0.00001 0.00001 2.06952 R22 2.06596 0.00005 0.00008 0.00017 0.00025 2.06621 R23 2.75635 -0.00027 0.00056 0.00051 0.00107 2.75743 R24 2.77274 0.00007 -0.00010 0.00052 0.00042 2.77316 R25 2.06769 0.00005 -0.00001 0.00004 0.00003 2.06772 R26 2.06834 -0.00001 -0.00011 -0.00016 -0.00027 2.06807 R27 2.87246 0.00009 -0.00015 0.00025 0.00010 2.87256 R28 2.06138 0.00005 0.00003 0.00030 0.00033 2.06172 R29 2.06528 0.00005 -0.00002 -0.00002 -0.00004 2.06524 R30 2.86859 0.00005 0.00024 0.00026 0.00050 2.86909 R31 2.06879 0.00000 -0.00003 0.00000 -0.00002 2.06877 R32 2.06743 -0.00005 0.00009 -0.00016 -0.00007 2.06736 R33 2.06882 -0.00003 -0.00005 -0.00012 -0.00018 2.06864 R34 2.06984 -0.00002 0.00002 0.00002 0.00004 2.06989 R35 2.06635 0.00004 -0.00003 -0.00002 -0.00005 2.06630 R36 2.06626 0.00000 -0.00005 -0.00008 -0.00012 2.06614 R37 2.08085 -0.00004 0.00003 -0.00006 -0.00003 2.08083 R38 2.07982 0.00000 0.00000 0.00001 0.00002 2.07984 R39 2.08129 0.00004 0.00012 -0.00026 -0.00015 2.08115 R40 2.07768 0.00007 -0.00006 0.00000 -0.00006 2.07761 R41 2.07758 0.00011 -0.00002 0.00009 0.00007 2.07764 R42 2.07836 -0.00021 0.00014 -0.00002 0.00011 2.07847 A1 1.91052 0.00022 -0.00292 -0.00140 -0.00437 1.90616 A2 1.97526 0.00001 0.00129 0.00128 0.00258 1.97784 A3 1.90559 -0.00022 0.00421 0.00270 0.00689 1.91248 A4 1.83616 -0.00005 -0.00240 -0.00171 -0.00409 1.83207 A5 2.08284 -0.00001 0.00462 0.00341 0.00800 2.09083 A6 1.74931 0.00004 -0.00508 -0.00458 -0.00964 1.73966 A7 1.40246 0.00016 0.00047 0.00020 0.00063 1.40309 A8 1.62286 0.00010 -0.00239 0.00022 -0.00215 1.62071 A9 1.93013 -0.00039 0.00723 0.00248 0.00971 1.93984 A10 1.62952 -0.00014 -0.00176 -0.00139 -0.00315 1.62637 A11 1.90561 -0.00013 0.00370 0.00280 0.00646 1.91207 A12 2.60752 0.00035 -0.00495 -0.00294 -0.00789 2.59963 A13 1.41266 -0.00026 -0.00064 -0.00130 -0.00198 1.41068 A14 1.40043 -0.00021 -0.00151 -0.00158 -0.00313 1.39730 A15 2.13330 -0.00045 -0.00038 -0.00195 -0.00233 2.13097 A16 2.11321 0.00023 0.00145 0.00127 0.00272 2.11593 A17 2.00873 0.00019 -0.00018 0.00006 -0.00012 2.00860 A18 1.88348 0.00000 -0.00032 -0.00003 -0.00035 1.88312 A19 1.83813 0.00011 0.00042 0.00075 0.00117 1.83930 A20 1.94435 -0.00008 -0.00041 -0.00037 -0.00078 1.94357 A21 1.89681 -0.00003 0.00045 -0.00013 0.00032 1.89713 A22 1.95772 0.00006 0.00066 0.00086 0.00151 1.95923 A23 1.93843 -0.00006 -0.00078 -0.00106 -0.00184 1.93659 A24 1.95861 0.00002 -0.00011 0.00026 0.00014 1.95876 A25 1.90709 -0.00002 0.00013 -0.00015 -0.00002 1.90707 A26 1.93209 -0.00010 -0.00075 -0.00095 -0.00170 1.93039 A27 1.88038 0.00002 0.00006 0.00023 0.00029 1.88067 A28 1.90161 0.00004 0.00056 0.00050 0.00106 1.90267 A29 1.88180 0.00004 0.00014 0.00014 0.00028 1.88208 A30 1.88274 0.00008 0.00016 0.00057 0.00073 1.88347 A31 1.83420 0.00005 0.00017 0.00018 0.00035 1.83455 A32 1.96212 -0.00014 -0.00066 -0.00115 -0.00181 1.96032 A33 1.87824 0.00002 -0.00004 0.00074 0.00070 1.87895 A34 1.95867 -0.00003 -0.00002 -0.00038 -0.00040 1.95827 A35 1.94145 0.00004 0.00041 0.00016 0.00057 1.94203 A36 1.95145 -0.00004 -0.00035 -0.00029 -0.00064 1.95081 A37 1.90528 0.00003 0.00045 0.00067 0.00112 1.90640 A38 1.93492 0.00010 0.00017 0.00059 0.00077 1.93569 A39 1.87889 0.00002 0.00023 0.00024 0.00048 1.87937 A40 1.89539 -0.00006 -0.00087 -0.00106 -0.00192 1.89346 A41 1.89633 -0.00005 0.00038 -0.00018 0.00020 1.89653 A42 2.12182 -0.00022 -0.00024 0.00009 -0.00021 2.12161 A43 2.10502 0.00004 -0.00222 -0.00137 -0.00363 2.10139 A44 2.00719 0.00017 -0.00030 -0.00001 -0.00037 2.00681 A45 1.83533 0.00011 -0.00052 0.00052 0.00000 1.83533 A46 1.87913 0.00007 -0.00020 -0.00032 -0.00051 1.87862 A47 1.96256 -0.00016 0.00043 0.00074 0.00116 1.96372 A48 1.87869 -0.00002 0.00025 0.00005 0.00030 1.87899 A49 1.94516 -0.00003 -0.00016 -0.00029 -0.00046 1.94471 A50 1.95657 0.00004 0.00015 -0.00064 -0.00049 1.95608 A51 1.84036 0.00004 -0.00116 0.00081 -0.00035 1.84001 A52 1.88311 -0.00002 0.00067 -0.00001 0.00066 1.88377 A53 1.93900 0.00004 0.00061 0.00110 0.00171 1.94071 A54 1.88503 -0.00003 -0.00005 -0.00072 -0.00077 1.88425 A55 1.94585 0.00002 -0.00041 -0.00017 -0.00058 1.94527 A56 1.96484 -0.00005 0.00028 -0.00094 -0.00066 1.96418 A57 1.90587 -0.00001 -0.00033 -0.00037 -0.00070 1.90517 A58 1.93372 0.00001 0.00062 0.00045 0.00107 1.93479 A59 1.96058 -0.00009 0.00064 0.00007 0.00071 1.96128 A60 1.88133 0.00002 -0.00004 0.00023 0.00019 1.88152 A61 1.88042 0.00002 -0.00036 -0.00045 -0.00081 1.87961 A62 1.89953 0.00005 -0.00057 0.00005 -0.00053 1.89900 A63 1.90428 0.00005 -0.00049 -0.00008 -0.00057 1.90371 A64 1.94052 -0.00004 0.00020 0.00034 0.00055 1.94107 A65 1.94942 0.00005 0.00030 0.00027 0.00057 1.94999 A66 1.89470 0.00000 -0.00027 -0.00019 -0.00046 1.89424 A67 1.88446 -0.00002 0.00010 -0.00004 0.00006 1.88452 A68 1.88888 -0.00003 0.00014 -0.00033 -0.00019 1.88869 A69 1.91599 0.00032 -0.00082 0.00139 0.00057 1.91656 A70 1.97227 0.00009 -0.00120 -0.00038 -0.00158 1.97068 A71 2.03154 -0.00024 0.00264 -0.00033 0.00232 2.03385 A72 1.84584 -0.00018 0.00015 0.00000 0.00014 1.84599 A73 1.82677 -0.00004 -0.00031 -0.00015 -0.00045 1.82632 A74 1.85723 0.00003 -0.00058 -0.00052 -0.00110 1.85613 A75 1.97258 -0.00015 0.00137 0.00082 0.00220 1.97478 A76 1.96837 -0.00016 -0.00034 -0.00036 -0.00070 1.96767 A77 1.95672 0.00056 -0.00066 0.00086 0.00019 1.95692 A78 1.85538 -0.00001 0.00004 -0.00063 -0.00058 1.85480 A79 1.85049 -0.00014 -0.00022 -0.00038 -0.00060 1.84989 A80 1.85090 -0.00013 -0.00026 -0.00045 -0.00071 1.85019 D1 -0.45718 -0.00016 -0.00633 -0.00573 -0.01203 -0.46921 D2 -2.49907 -0.00024 -0.00217 -0.00346 -0.00563 -2.50469 D3 1.85209 -0.00017 0.00084 -0.00018 0.00062 1.85272 D4 0.45295 0.00015 0.00592 0.00547 0.01133 0.46428 D5 2.58066 0.00025 0.00443 0.00524 0.00968 2.59034 D6 -1.75936 0.00027 -0.00129 0.00001 -0.00129 -1.76065 D7 1.91955 -0.00003 -0.03046 -0.02495 -0.05541 1.86414 D8 -0.95783 0.00004 -0.03454 -0.02211 -0.05665 -1.01448 D9 -0.16558 -0.00027 -0.02604 -0.02285 -0.04888 -0.21446 D10 -3.04296 -0.00020 -0.03012 -0.02001 -0.05011 -3.09307 D11 -2.33676 -0.00025 -0.02791 -0.02388 -0.05181 -2.38857 D12 1.06904 -0.00019 -0.03199 -0.02103 -0.05305 1.01599 D13 -3.03684 -0.00020 0.01703 0.00561 0.02260 -3.01423 D14 -0.24351 -0.00017 0.00725 0.00116 0.00840 -0.23511 D15 -0.82222 -0.00011 0.02084 0.00913 0.03000 -0.79222 D16 1.97111 -0.00009 0.01107 0.00469 0.01579 1.98690 D17 1.16786 -0.00014 0.01642 0.00537 0.02178 1.18964 D18 -2.32199 -0.00012 0.00665 0.00092 0.00757 -2.31442 D19 0.33832 0.00007 0.00514 0.00433 0.00947 0.34778 D20 -1.28326 0.00022 0.00650 0.00576 0.01228 -1.27098 D21 2.20565 0.00001 0.00880 0.00723 0.01603 2.22168 D22 -0.33886 -0.00009 -0.00524 -0.00449 -0.00975 -0.34860 D23 1.27484 0.00004 -0.00736 -0.00402 -0.01137 1.26347 D24 -2.23384 0.00027 -0.01283 -0.00701 -0.01987 -2.25371 D25 -3.08639 0.00008 -0.00646 -0.00560 -0.01208 -3.09847 D26 -1.03060 0.00013 -0.00759 -0.00491 -0.01252 -1.04311 D27 1.12663 0.00005 -0.00724 -0.00625 -0.01350 1.11313 D28 1.79175 -0.00008 -0.00674 -0.00575 -0.01247 1.77928 D29 -2.43564 -0.00003 -0.00787 -0.00506 -0.01291 -2.44855 D30 -0.27841 -0.00011 -0.00752 -0.00640 -0.01390 -0.29231 D31 -0.62114 -0.00004 -0.00266 -0.00412 -0.00680 -0.62794 D32 1.43465 0.00000 -0.00380 -0.00343 -0.00723 1.42741 D33 -2.69131 -0.00008 -0.00345 -0.00477 -0.00822 -2.69953 D34 1.32608 0.00012 0.00406 0.00368 0.00773 1.33381 D35 -2.85196 -0.00012 0.00491 0.00319 0.00808 -2.84388 D36 -0.76417 0.00000 0.00386 0.00296 0.00681 -0.75736 D37 2.83804 0.00013 0.00827 0.00571 0.01399 2.85203 D38 -1.34000 -0.00011 0.00912 0.00522 0.01434 -1.32566 D39 0.74779 0.00000 0.00806 0.00499 0.01306 0.76085 D40 -1.08433 0.00013 0.00236 0.00285 0.00522 -1.07911 D41 1.02082 -0.00011 0.00321 0.00236 0.00557 1.02639 D42 3.10860 0.00000 0.00216 0.00213 0.00429 3.11290 D43 -2.25294 -0.00001 -0.00705 -0.00525 -0.01230 -2.26523 D44 -0.22929 0.00001 -0.00647 -0.00505 -0.01152 -0.24081 D45 1.87391 -0.00004 -0.00738 -0.00607 -0.01345 1.86046 D46 0.63910 -0.00006 -0.00296 -0.00774 -0.01070 0.62840 D47 2.66275 -0.00004 -0.00238 -0.00754 -0.00992 2.65283 D48 -1.51724 -0.00009 -0.00329 -0.00856 -0.01185 -1.52909 D49 -2.66641 -0.00016 -0.00279 -0.00756 -0.01035 -2.67675 D50 -0.66625 -0.00008 -0.00269 -0.00637 -0.00906 -0.67530 D51 1.44803 -0.00008 -0.00245 -0.00671 -0.00915 1.43888 D52 0.72161 0.00000 -0.00655 -0.00460 -0.01115 0.71046 D53 2.72177 0.00008 -0.00644 -0.00341 -0.00985 2.71191 D54 -1.44715 0.00008 -0.00620 -0.00375 -0.00995 -1.45709 D55 1.05142 -0.00003 -0.00024 -0.00187 -0.00212 1.04931 D56 3.13596 -0.00001 -0.00015 -0.00153 -0.00168 3.13428 D57 -1.07732 -0.00002 -0.00035 -0.00202 -0.00237 -1.07969 D58 -1.06210 -0.00003 0.00001 -0.00218 -0.00217 -1.06428 D59 1.02243 0.00000 0.00010 -0.00183 -0.00173 1.02070 D60 3.09233 -0.00002 -0.00011 -0.00232 -0.00242 3.08991 D61 3.09459 0.00001 -0.00048 -0.00185 -0.00233 3.09227 D62 -1.10406 0.00004 -0.00039 -0.00150 -0.00189 -1.10594 D63 0.96585 0.00002 -0.00059 -0.00199 -0.00258 0.96327 D64 1.09858 -0.00003 -0.00029 -0.00262 -0.00290 1.09568 D65 -3.10761 -0.00002 0.00008 -0.00205 -0.00197 -3.10958 D66 -1.01921 0.00000 0.00094 -0.00148 -0.00054 -1.01975 D67 -1.02755 -0.00001 0.00000 -0.00223 -0.00223 -1.02978 D68 1.04945 0.00000 0.00037 -0.00167 -0.00130 1.04814 D69 3.13784 0.00002 0.00123 -0.00110 0.00013 3.13798 D70 -3.13296 -0.00003 -0.00023 -0.00303 -0.00326 -3.13622 D71 -1.05597 -0.00002 0.00014 -0.00247 -0.00233 -1.05829 D72 1.03243 0.00000 0.00100 -0.00189 -0.00089 1.03154 D73 -0.79568 0.00008 -0.01007 0.00052 -0.00955 -0.80523 D74 -2.79530 0.00002 -0.01002 0.00037 -0.00966 -2.80496 D75 1.32410 0.00002 -0.01036 0.00092 -0.00945 1.31465 D76 2.67596 0.00008 -0.00044 0.00500 0.00456 2.68052 D77 0.67634 0.00002 -0.00040 0.00484 0.00445 0.68079 D78 -1.48744 0.00002 -0.00074 0.00539 0.00466 -1.48278 D79 -0.16087 0.00001 0.01991 0.01555 0.03546 -0.12541 D80 -2.17193 0.00003 0.02023 0.01599 0.03621 -2.13572 D81 1.94970 0.00007 0.01904 0.01645 0.03549 1.98518 D82 2.65413 -0.00005 0.01080 0.01142 0.02222 2.67635 D83 0.64307 -0.00003 0.01111 0.01186 0.02298 0.66605 D84 -1.51849 0.00002 0.00992 0.01232 0.02225 -1.49624 D85 -3.13746 0.00001 -0.00218 -0.00016 -0.00233 -3.13979 D86 -1.04826 0.00002 -0.00270 -0.00023 -0.00292 -1.05119 D87 1.06371 -0.00002 -0.00217 -0.00022 -0.00239 1.06132 D88 -1.08161 0.00003 -0.00266 0.00079 -0.00188 -1.08349 D89 1.00759 0.00003 -0.00318 0.00072 -0.00247 1.00512 D90 3.11956 0.00000 -0.00266 0.00072 -0.00194 3.11763 D91 1.02553 0.00001 -0.00234 0.00019 -0.00215 1.02338 D92 3.11473 0.00001 -0.00286 0.00012 -0.00274 3.11199 D93 -1.05648 -0.00002 -0.00234 0.00012 -0.00222 -1.05869 D94 3.13095 -0.00004 0.00248 0.00295 0.00543 3.13639 D95 -1.08267 -0.00002 0.00260 0.00328 0.00587 -1.07680 D96 1.04595 0.00000 0.00275 0.00371 0.00647 1.05241 D97 -1.10496 0.00005 0.00116 0.00456 0.00572 -1.09924 D98 0.96460 0.00007 0.00127 0.00489 0.00617 0.97076 D99 3.09322 0.00009 0.00143 0.00533 0.00676 3.09998 D100 1.01671 -0.00001 0.00099 0.00283 0.00382 1.02053 D101 3.08627 0.00001 0.00111 0.00315 0.00426 3.09054 D102 -1.06829 0.00002 0.00126 0.00359 0.00485 -1.06344 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.234067 0.001800 NO RMS Displacement 0.054803 0.001200 NO Predicted change in Energy=-1.818050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.631216 -0.353672 -0.029060 2 12 0 2.668574 -1.170051 0.560416 3 17 0 0.798335 -1.143719 -1.703132 4 17 0 0.093770 -1.156826 2.044476 5 8 0 -2.538926 -1.028614 -0.215587 6 6 0 -3.095432 -2.044944 0.679160 7 1 0 -3.550696 -2.824003 0.060980 8 1 0 -2.237673 -2.470580 1.202934 9 6 0 -4.083750 -1.437596 1.659289 10 1 0 -4.928925 -0.960548 1.153055 11 1 0 -4.483280 -2.226335 2.304910 12 1 0 -3.588839 -0.700625 2.297929 13 6 0 -3.314538 -0.777038 -1.422701 14 1 0 -4.374486 -0.779947 -1.148651 15 1 0 -3.052338 0.241473 -1.723012 16 6 0 -3.003916 -1.774943 -2.527042 17 1 0 -3.268118 -2.796014 -2.237295 18 1 0 -3.587807 -1.520380 -3.417891 19 1 0 -1.941971 -1.751912 -2.786363 20 8 0 -0.944469 1.623804 -0.284896 21 6 0 -1.670261 2.416075 0.702374 22 1 0 -2.556725 1.823852 0.948770 23 1 0 -2.009551 3.331699 0.208240 24 6 0 -0.096302 2.397940 -1.198606 25 1 0 0.695850 1.714626 -1.508267 26 1 0 0.362302 3.208440 -0.626636 27 6 0 -0.890842 2.903268 -2.389597 28 1 0 -0.229165 3.478971 -3.044745 29 1 0 -1.294085 2.068939 -2.971080 30 1 0 -1.716411 3.557771 -2.092311 31 6 0 -0.837163 2.709604 1.939494 32 1 0 -1.434140 3.302746 2.640610 33 1 0 -0.530907 1.786154 2.438551 34 1 0 0.062639 3.280722 1.695347 35 6 0 2.832426 0.959781 0.588082 36 1 0 3.551495 1.268721 1.362664 37 1 0 3.215792 1.372356 -0.357509 38 1 0 1.913907 1.520840 0.821297 39 6 0 3.592287 -3.059233 0.763854 40 1 0 4.384634 -3.234989 0.022211 41 1 0 4.056617 -3.201245 1.750262 42 1 0 2.876278 -3.885472 0.643876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.450010 0.000000 3 Cl 2.338868 2.936347 0.000000 4 Cl 2.338849 2.971906 3.813286 0.000000 5 O 2.032166 5.266900 3.655592 3.472091 0.000000 6 C 3.071537 5.831235 4.652842 3.581041 1.463966 7 H 3.825442 6.454789 4.984928 4.471674 2.079324 8 H 2.929132 5.116196 4.407167 2.805312 2.045047 9 C 3.993170 6.846384 5.935232 4.204625 2.463514 10 H 4.498444 7.623457 6.402566 5.104960 2.754978 11 H 4.877775 7.436936 6.718029 4.707554 3.401169 12 H 3.779258 6.511108 5.954168 3.719404 2.743657 13 C 3.053144 6.315444 4.138697 4.876692 1.456705 14 H 3.930300 7.257946 5.215156 5.504853 2.074059 15 H 3.014217 6.319436 4.092290 5.103646 2.036920 16 C 3.726879 6.486557 3.941368 5.556663 2.473065 17 H 4.218363 6.761305 4.421702 5.685314 2.782576 18 H 4.646161 7.422396 4.724459 6.597245 3.405399 19 H 3.357956 5.726832 3.008748 5.275924 2.736495 20 O 2.018413 4.644809 3.564820 3.773038 3.095548 21 C 3.047311 5.630803 4.955053 4.204600 3.669211 22 H 3.066814 6.034735 5.205333 4.136440 3.081008 23 H 3.941837 6.501894 5.618445 5.286074 4.412731 24 C 3.037324 4.844507 3.687583 4.815607 4.321344 25 H 2.868278 4.061090 2.866813 4.607573 4.433979 26 H 3.746040 5.089122 4.504471 5.124695 5.151574 27 C 4.030781 6.161489 4.438767 6.092194 4.785624 28 H 4.893378 6.558008 4.921884 6.891666 5.801505 29 H 3.868323 6.218133 4.038203 6.122704 4.328650 30 H 4.553464 6.972614 5.345972 6.528184 5.023301 31 C 3.647092 5.407750 5.549025 3.978308 4.638388 32 H 4.597958 6.416025 6.604778 4.751596 5.304629 33 H 3.267724 4.743755 5.244480 3.034245 4.358842 34 H 4.082136 5.280941 5.627307 4.451369 5.384253 35 C 3.755375 2.136305 3.716437 3.755175 5.783686 36 H 4.697247 2.714915 4.774816 4.278318 6.697899 37 H 4.229246 2.757874 3.739710 4.681166 6.237113 38 H 3.273309 2.806862 3.836289 3.461063 5.234746 39 C 5.078066 2.112734 4.190630 4.183153 6.532572 40 H 5.784753 2.738339 4.495749 5.178787 7.270510 41 H 5.766319 2.732791 5.174528 4.468821 7.217068 42 H 5.022845 2.724632 4.164554 4.141201 6.182617 6 7 8 9 10 6 C 0.000000 7 H 1.093775 0.000000 8 H 1.091447 1.775667 0.000000 9 C 1.518649 2.181940 2.164097 0.000000 10 H 2.182243 2.562149 3.086344 1.094609 0.000000 11 H 2.145248 2.502427 2.513316 1.094788 1.768499 12 H 2.161263 3.084498 2.481412 1.093583 1.781608 13 C 2.464429 2.539123 3.304796 3.244485 3.045396 14 H 2.564583 2.513961 3.599188 2.898544 2.374420 15 H 3.316623 3.581638 4.071863 3.914465 3.638432 16 C 3.218852 2.845585 3.870886 4.336498 4.232259 17 H 3.016560 2.315751 3.605953 4.206414 4.197819 18 H 4.159739 3.715287 4.906910 5.102016 4.796411 19 H 3.664176 3.441618 4.064284 4.944677 5.006712 20 O 4.360706 5.166724 4.544227 4.796573 4.962103 21 C 4.683197 5.604091 4.944887 4.646654 4.714189 22 H 3.915416 4.835153 4.313762 3.670652 3.663598 23 H 5.505379 6.347399 5.891341 5.399446 5.276249 24 C 5.679789 6.386555 5.835696 6.227250 6.337507 25 H 5.770011 6.410526 5.785510 6.543278 6.773277 26 H 6.423323 7.223208 6.508338 6.824843 6.967413 27 C 6.225936 6.773609 6.602914 6.740269 6.617066 28 H 7.252351 7.772102 7.581163 7.820383 7.708346 29 H 5.787326 6.182763 6.238588 6.443472 6.276810 30 H 6.401029 6.980566 6.889947 6.680755 6.424006 31 C 5.412388 6.443049 5.416480 5.274287 5.552568 32 H 5.933377 6.976485 6.003655 5.518538 5.709818 33 H 4.934527 6.002125 4.749693 4.860298 5.342230 34 H 6.274453 7.279767 6.213806 6.281430 6.572530 35 C 6.646516 7.439025 6.152343 7.397863 8.015324 36 H 7.458498 8.299752 6.893646 8.106115 8.771037 37 H 7.251495 7.973075 6.851527 8.077538 8.605850 38 H 6.150488 7.022651 5.771715 6.739915 7.286405 39 C 6.764729 7.181335 5.876031 7.896395 8.784476 40 H 7.602577 7.946060 6.770035 8.810458 9.653718 41 H 7.323667 7.801743 6.360151 8.329724 9.279942 42 H 6.249010 6.540068 5.335444 7.447493 8.350787 11 12 13 14 15 11 H 0.000000 12 H 1.768577 0.000000 13 C 4.166714 3.731510 0.000000 14 H 3.745792 3.535880 1.094806 0.000000 15 H 4.935770 4.164535 1.093754 1.766709 0.000000 16 C 5.073464 4.977614 1.520484 2.183676 2.171346 17 H 4.736326 5.006174 2.177610 2.544351 3.088264 18 H 5.835298 5.774305 2.146629 2.513276 2.502692 19 H 5.710026 5.446779 2.166539 3.089327 2.517382 20 O 5.835568 4.366538 3.560318 4.276576 2.902091 21 C 5.659785 3.992563 4.173195 4.577519 3.538577 22 H 4.685590 3.042775 3.600387 3.805680 3.144516 23 H 6.434836 4.808388 4.609195 4.933529 3.790335 24 C 7.273522 5.833068 4.526339 5.329570 3.696418 25 H 7.542870 6.219255 4.722173 5.662201 4.033016 26 H 7.849230 6.280557 5.480593 6.214249 4.654536 27 C 7.826675 6.499241 4.511522 5.219367 3.493072 28 H 8.903192 7.569716 5.501287 6.238368 4.494294 29 H 7.513749 6.379565 3.818284 4.574524 2.826440 30 H 7.774767 6.396416 4.668292 5.174133 3.594290 31 C 6.147454 4.396574 5.440442 5.850321 4.940914 32 H 6.323029 4.559292 6.057312 6.298612 5.570562 33 H 5.633754 3.943956 5.406275 5.850297 5.105121 34 H 7.166912 5.435763 6.131309 6.653227 5.534013 35 C 8.162009 6.849319 6.696637 7.614622 6.362985 36 H 8.812540 7.465750 7.686728 8.562997 7.361199 37 H 8.905884 7.592866 6.956992 7.929100 6.514058 38 H 7.560849 6.115191 6.136155 6.979842 5.724848 39 C 8.263375 7.712652 7.595635 8.504251 7.824974 40 H 9.212383 8.670535 8.210149 9.171713 8.392863 41 H 8.613241 8.062632 8.383221 9.238499 8.628626 42 H 7.724951 7.394382 7.229060 8.088944 7.601469 16 17 18 19 20 16 C 0.000000 17 H 1.093774 0.000000 18 H 1.095145 1.767272 0.000000 19 H 1.093391 1.774906 1.777980 0.000000 20 O 4.562896 5.361529 5.166119 4.318310 0.000000 21 C 5.456408 6.193599 6.012424 5.442170 1.459167 22 H 5.023204 5.656877 5.595958 5.207228 2.039932 23 H 5.877782 6.716658 6.259584 5.900450 2.072315 24 C 5.256606 6.173852 5.698163 4.811313 1.467494 25 H 5.186835 6.049000 5.697512 4.539660 2.048300 26 H 6.306907 7.199142 6.764334 5.880407 2.082188 27 C 5.135136 6.177091 5.282014 4.788840 2.463669 28 H 5.964132 7.018735 6.034337 5.510227 3.401480 29 H 4.230380 5.301227 4.282991 3.879790 2.745170 30 H 5.503135 6.542125 5.571975 5.359600 2.757330 31 C 6.689987 7.325772 7.359374 6.592378 2.477578 32 H 7.412945 8.021989 8.037802 7.433673 3.408403 33 H 6.591987 7.095922 7.387537 6.465967 2.759448 34 H 7.265815 7.967831 7.907056 7.030759 2.771463 35 C 7.158603 7.700999 7.963568 6.444767 3.932932 36 H 8.207747 8.717161 9.033406 7.517766 4.801482 37 H 7.300488 7.934103 8.001426 6.500992 4.168485 38 H 6.801363 7.405646 7.582123 6.212399 3.066689 39 C 7.482599 7.492753 8.450374 6.703815 6.604004 40 H 7.951169 7.991413 8.850650 7.079091 7.218139 41 H 8.377397 8.349644 9.379357 7.659281 7.241120 42 H 7.006122 6.873258 7.992247 6.287619 6.768519 21 22 23 24 25 21 C 0.000000 22 H 1.094192 0.000000 23 H 1.094373 1.766745 0.000000 24 C 2.468076 3.315793 2.551792 0.000000 25 H 3.313223 4.077770 3.588943 1.091014 0.000000 26 H 2.554491 3.594400 2.517518 1.092876 1.766355 27 C 3.225699 3.883941 2.860737 1.518259 2.169609 28 H 4.152999 4.909696 3.711249 2.143480 2.515815 29 H 3.708945 4.125477 3.494930 2.164392 2.495035 30 H 3.019249 3.600108 2.330144 2.183729 3.091487 31 C 1.520092 2.173243 2.181453 3.239396 3.902201 32 H 2.144458 2.511901 2.499672 4.165101 4.926679 33 H 2.170078 2.514916 3.090207 3.713768 4.133694 34 H 2.176362 3.088837 2.551089 3.029774 3.621706 35 C 4.733713 5.469887 5.405091 3.719946 3.086977 36 H 5.386942 6.147344 6.042665 4.598006 4.073793 37 H 5.107467 5.935669 5.609216 3.567804 2.791326 38 H 3.696194 4.482702 4.364467 2.981653 2.635923 39 C 7.594550 7.854239 8.516649 6.872967 6.028401 40 H 8.310169 8.639031 9.167420 7.300621 6.359889 41 H 8.090085 8.344476 9.047407 7.569242 6.788119 42 H 7.770710 7.887134 8.726320 7.191122 6.383345 26 27 28 29 30 26 H 0.000000 27 C 2.184384 0.000000 28 H 2.504051 1.094747 0.000000 29 H 3.088447 1.093999 1.768523 0.000000 30 H 2.567350 1.094677 1.767835 1.779668 0.000000 31 C 2.876209 4.333753 5.079786 4.973226 4.212828 32 H 3.729744 5.075207 5.814316 5.747431 4.748184 33 H 3.495152 4.968753 5.746582 5.470513 5.007270 34 H 2.342355 4.211693 4.753201 5.008459 4.193820 35 C 3.554366 5.148440 5.377461 5.561111 5.884384 36 H 4.229749 6.040328 6.213199 6.549911 6.702793 37 H 3.403827 4.830892 4.850442 5.258799 5.666763 38 H 2.711454 4.481916 4.834596 4.997375 5.081084 39 C 7.186793 8.099020 8.476853 8.007778 8.951240 40 H 7.623512 8.445452 8.704632 8.327022 9.372062 41 H 7.770564 8.881490 9.272826 8.871072 9.683879 42 H 7.632685 8.335475 8.802541 8.118796 9.164136 31 32 33 34 35 31 C 0.000000 32 H 1.095337 0.000000 33 H 1.093439 1.776713 0.000000 34 H 1.093356 1.770411 1.771548 0.000000 35 C 4.284165 5.282607 3.926720 3.779486 0.000000 36 H 4.655018 5.534163 4.253384 4.041156 1.101127 37 H 4.846741 5.859777 4.693286 4.218821 1.100605 38 H 3.198736 4.206484 2.943300 2.699693 1.101296 39 C 7.367607 8.322377 6.578991 7.315813 4.093991 40 H 8.141334 9.135433 7.430553 7.995844 4.508399 41 H 7.676133 8.558214 6.811260 7.613853 4.490372 42 H 7.678756 8.616098 6.855444 7.770231 4.845773 36 37 38 39 40 36 H 0.000000 37 H 1.755686 0.000000 38 H 1.743082 1.762537 0.000000 39 C 4.369374 4.586740 4.878250 0.000000 40 H 4.772247 4.768439 5.418574 1.099426 0.000000 41 H 4.515083 5.105635 5.268041 1.099441 1.759232 42 H 5.247693 5.363097 5.494165 1.099879 1.756341 41 42 41 H 0.000000 42 H 1.756546 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3376148 0.2543756 0.2219714 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 981.2621800512 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8782 LenP2D= 23775. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.07D-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= -0.003504 -0.013887 0.009664 Rot= 0.999998 0.001425 0.001232 0.000531 Ang= 0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973131913 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8782 LenP2D= 23775. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000183893 -0.000540040 0.000632470 2 12 0.000362173 0.000522589 0.000289858 3 17 -0.000017499 -0.000308932 -0.000346377 4 17 -0.000008610 0.000025293 0.000045435 5 8 -0.000923437 0.000251563 -0.000008909 6 6 0.000503799 0.000042679 -0.000165940 7 1 -0.000028973 -0.000004287 0.000024154 8 1 -0.000011694 -0.000077077 0.000033456 9 6 -0.000004293 -0.000009461 0.000057967 10 1 -0.000004132 0.000039039 -0.000047159 11 1 0.000024358 -0.000003336 -0.000005819 12 1 0.000052247 -0.000017847 -0.000037384 13 6 0.000117654 0.000139982 0.000204443 14 1 -0.000049045 -0.000100422 -0.000020577 15 1 0.000031202 -0.000005562 0.000014807 16 6 -0.000064604 0.000069273 -0.000087404 17 1 0.000028876 -0.000036821 0.000040242 18 1 0.000012838 -0.000022872 -0.000021320 19 1 0.000034057 -0.000100739 -0.000024320 20 8 0.000237333 0.000600023 -0.000261366 21 6 -0.000072729 -0.000326845 -0.000354690 22 1 0.000007087 -0.000033815 0.000058388 23 1 -0.000072685 -0.000001236 0.000023369 24 6 -0.000018737 0.000009203 0.000113730 25 1 0.000091839 0.000040791 0.000094173 26 1 0.000055318 0.000014845 0.000024753 27 6 -0.000085118 -0.000038956 -0.000091220 28 1 0.000021839 -0.000019933 0.000014734 29 1 -0.000012562 0.000014501 0.000013563 30 1 0.000070676 0.000025099 0.000020505 31 6 -0.000005250 0.000086769 0.000033071 32 1 0.000011384 -0.000026859 -0.000012972 33 1 0.000043658 -0.000042356 -0.000017553 34 1 0.000009111 -0.000011037 0.000040839 35 6 0.000111496 -0.000050260 0.000069024 36 1 -0.000033139 0.000131228 -0.000081427 37 1 0.000031027 0.000054356 0.000021652 38 1 -0.000126744 -0.000102741 -0.000023917 39 6 -0.001183244 -0.000404974 -0.000394387 40 1 0.000148054 0.000157767 -0.000023103 41 1 0.000140730 0.000128927 0.000090709 42 1 0.000391847 -0.000067518 0.000064501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183244 RMS 0.000211477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605025 RMS 0.000129250 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 17 18 19 20 DE= -2.48D-05 DEPred=-1.82D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.3240D+00 5.2589D-01 Trust test= 1.36D+00 RLast= 1.75D-01 DXMaxT set to 7.87D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00384 0.00495 0.00513 0.00514 Eigenvalues --- 0.00555 0.00718 0.00777 0.00840 0.00870 Eigenvalues --- 0.00946 0.01119 0.01275 0.01461 0.01601 Eigenvalues --- 0.01666 0.02425 0.03912 0.04302 0.04384 Eigenvalues --- 0.04573 0.04719 0.05102 0.05292 0.05311 Eigenvalues --- 0.05356 0.05383 0.05465 0.05498 0.05522 Eigenvalues --- 0.05535 0.05545 0.05568 0.05766 0.05805 Eigenvalues --- 0.05819 0.05845 0.05865 0.07064 0.07430 Eigenvalues --- 0.08725 0.08963 0.09477 0.09578 0.09622 Eigenvalues --- 0.09681 0.09693 0.10952 0.11127 0.11823 Eigenvalues --- 0.12723 0.12842 0.12873 0.12997 0.13770 Eigenvalues --- 0.14612 0.14791 0.15662 0.15806 0.15954 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16008 0.16014 0.16023 0.16028 Eigenvalues --- 0.16040 0.16047 0.16069 0.16155 0.16242 Eigenvalues --- 0.16703 0.16957 0.19834 0.22016 0.22034 Eigenvalues --- 0.22264 0.22635 0.23679 0.24647 0.24905 Eigenvalues --- 0.26154 0.30308 0.30375 0.30534 0.30759 Eigenvalues --- 0.34191 0.34198 0.34200 0.34245 0.34262 Eigenvalues --- 0.34264 0.34270 0.34284 0.34318 0.34355 Eigenvalues --- 0.34363 0.34379 0.34382 0.34385 0.34411 Eigenvalues --- 0.34421 0.34452 0.34475 0.34605 0.34877 Eigenvalues --- 0.35864 0.36579 0.36794 0.37082 0.37228 Eigenvalues --- 0.37231 0.37332 0.37419 0.38317 0.41617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.45785816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58899 -1.25817 0.54684 -0.67835 0.80069 Iteration 1 RMS(Cart)= 0.06874369 RMS(Int)= 0.00077539 Iteration 2 RMS(Cart)= 0.00156248 RMS(Int)= 0.00009657 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00009657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41982 0.00018 0.00099 -0.00151 -0.00047 4.41935 R2 4.41978 -0.00007 -0.00237 -0.00011 -0.00244 4.41735 R3 3.84024 0.00021 0.00317 0.00043 0.00360 3.84383 R4 3.81425 0.00028 0.00360 0.00068 0.00428 3.81853 R5 5.54889 -0.00003 0.02260 0.00192 0.02448 5.57337 R6 5.61609 -0.00004 0.00906 0.00274 0.01177 5.62785 R7 4.03703 0.00003 -0.00220 0.00012 -0.00209 4.03494 R8 3.99249 -0.00008 -0.00206 0.00048 -0.00159 3.99090 R9 2.76649 -0.00027 -0.00132 0.00011 -0.00122 2.76528 R10 2.75277 -0.00015 0.00087 0.00003 0.00090 2.75367 R11 2.06694 0.00000 -0.00008 -0.00007 -0.00015 2.06679 R12 2.06254 0.00004 0.00033 0.00001 0.00035 2.06288 R13 2.86983 -0.00007 0.00033 -0.00049 -0.00015 2.86968 R14 2.06851 0.00004 0.00000 0.00009 0.00010 2.06861 R15 2.06885 -0.00001 -0.00008 0.00004 -0.00004 2.06881 R16 2.06657 -0.00001 0.00015 -0.00004 0.00011 2.06669 R17 2.06888 0.00004 0.00009 0.00007 0.00015 2.06904 R18 2.06690 0.00000 -0.00008 0.00002 -0.00006 2.06683 R19 2.87330 0.00013 0.00024 0.00029 0.00053 2.87383 R20 2.06693 0.00004 0.00027 -0.00009 0.00018 2.06711 R21 2.06952 0.00001 0.00000 0.00004 0.00003 2.06956 R22 2.06621 0.00004 -0.00003 0.00003 0.00000 2.06621 R23 2.75743 -0.00030 -0.00262 -0.00028 -0.00290 2.75453 R24 2.77316 -0.00003 -0.00012 -0.00008 -0.00020 2.77296 R25 2.06772 0.00003 0.00020 -0.00013 0.00006 2.06779 R26 2.06807 0.00001 0.00027 0.00000 0.00026 2.06833 R27 2.87256 0.00007 0.00078 -0.00006 0.00073 2.87328 R28 2.06172 0.00001 -0.00022 -0.00017 -0.00039 2.06133 R29 2.06524 0.00005 0.00031 -0.00002 0.00029 2.06553 R30 2.86909 0.00002 -0.00001 -0.00007 -0.00008 2.86901 R31 2.06877 -0.00001 0.00002 -0.00004 -0.00002 2.06875 R32 2.06736 -0.00002 -0.00035 0.00006 -0.00029 2.06707 R33 2.06864 -0.00003 0.00003 -0.00002 0.00001 2.06864 R34 2.06989 -0.00003 -0.00008 -0.00007 -0.00014 2.06974 R35 2.06630 0.00004 0.00017 0.00007 0.00024 2.06654 R36 2.06614 -0.00001 0.00000 -0.00002 -0.00002 2.06612 R37 2.08083 -0.00004 -0.00019 -0.00009 -0.00028 2.08055 R38 2.07984 0.00001 0.00000 0.00013 0.00013 2.07997 R39 2.08115 0.00005 -0.00031 0.00008 -0.00022 2.08092 R40 2.07761 0.00010 0.00056 -0.00003 0.00053 2.07815 R41 2.07764 0.00012 0.00061 -0.00003 0.00058 2.07822 R42 2.07847 -0.00021 -0.00121 0.00031 -0.00090 2.07757 A1 1.90616 0.00023 0.00756 0.00109 0.00899 1.91514 A2 1.97784 -0.00007 -0.00220 0.00161 -0.00071 1.97713 A3 1.91248 -0.00015 -0.01359 0.00161 -0.01187 1.90061 A4 1.83207 -0.00007 0.00720 -0.00159 0.00544 1.83751 A5 2.09083 -0.00008 -0.00999 0.00008 -0.00963 2.08121 A6 1.73966 0.00013 0.01167 -0.00315 0.00839 1.74805 A7 1.40309 0.00017 -0.00056 -0.00036 -0.00065 1.40245 A8 1.62071 0.00007 0.00961 0.00006 0.00947 1.63018 A9 1.93984 -0.00044 -0.02318 -0.00033 -0.02342 1.91641 A10 1.62637 -0.00015 0.00392 -0.00168 0.00231 1.62868 A11 1.91207 -0.00018 -0.00980 0.00134 -0.00800 1.90407 A12 2.59963 0.00044 0.01381 0.00044 0.01417 2.61380 A13 1.41068 -0.00027 -0.00132 -0.00026 -0.00161 1.40907 A14 1.39730 -0.00023 0.00187 -0.00063 0.00119 1.39849 A15 2.13097 -0.00055 -0.00251 -0.00156 -0.00403 2.12694 A16 2.11593 0.00025 -0.00279 0.00092 -0.00186 2.11407 A17 2.00860 0.00028 0.00101 0.00022 0.00126 2.00986 A18 1.88312 0.00005 0.00088 0.00009 0.00096 1.88409 A19 1.83930 0.00010 0.00049 0.00008 0.00058 1.83987 A20 1.94357 -0.00015 0.00074 -0.00082 -0.00008 1.94349 A21 1.89713 -0.00003 -0.00184 0.00046 -0.00138 1.89575 A22 1.95923 0.00005 -0.00134 0.00023 -0.00111 1.95812 A23 1.93659 -0.00001 0.00112 -0.00002 0.00111 1.93770 A24 1.95876 -0.00002 0.00030 -0.00021 0.00009 1.95884 A25 1.90707 0.00000 -0.00029 0.00008 -0.00021 1.90686 A26 1.93039 -0.00009 0.00092 -0.00046 0.00046 1.93085 A27 1.88067 0.00004 0.00028 0.00022 0.00050 1.88117 A28 1.90267 0.00005 -0.00109 0.00021 -0.00088 1.90179 A29 1.88208 0.00004 -0.00015 0.00020 0.00005 1.88213 A30 1.88347 0.00004 -0.00022 -0.00008 -0.00030 1.88317 A31 1.83455 -0.00001 0.00008 -0.00039 -0.00030 1.83425 A32 1.96032 -0.00002 0.00076 0.00025 0.00101 1.96133 A33 1.87895 0.00004 0.00082 0.00035 0.00117 1.88011 A34 1.95827 -0.00008 -0.00035 -0.00072 -0.00107 1.95720 A35 1.94203 0.00004 -0.00104 0.00060 -0.00043 1.94159 A36 1.95081 -0.00006 0.00069 -0.00056 0.00013 1.95094 A37 1.90640 0.00005 -0.00091 0.00054 -0.00037 1.90603 A38 1.93569 0.00011 -0.00001 0.00069 0.00069 1.93638 A39 1.87937 0.00001 -0.00027 -0.00011 -0.00038 1.87899 A40 1.89346 -0.00006 0.00158 -0.00085 0.00074 1.89420 A41 1.89653 -0.00005 -0.00115 0.00029 -0.00086 1.89567 A42 2.12161 -0.00046 -0.00116 -0.00038 -0.00116 2.12045 A43 2.10139 0.00020 0.00673 -0.00057 0.00643 2.10782 A44 2.00681 0.00025 0.00135 0.00045 0.00215 2.00896 A45 1.83533 0.00001 0.00174 -0.00157 0.00016 1.83549 A46 1.87862 0.00008 0.00124 0.00114 0.00238 1.88100 A47 1.96372 -0.00008 -0.00123 -0.00047 -0.00170 1.96202 A48 1.87899 -0.00001 -0.00088 0.00045 -0.00043 1.87857 A49 1.94471 -0.00002 -0.00087 -0.00022 -0.00110 1.94361 A50 1.95608 0.00002 0.00015 0.00063 0.00078 1.95686 A51 1.84001 -0.00006 0.00240 -0.00115 0.00125 1.84126 A52 1.88377 -0.00001 -0.00161 0.00054 -0.00106 1.88271 A53 1.94071 0.00006 -0.00116 0.00046 -0.00070 1.94001 A54 1.88425 -0.00005 -0.00026 -0.00043 -0.00070 1.88356 A55 1.94527 0.00005 0.00187 -0.00035 0.00151 1.94678 A56 1.96418 -0.00001 -0.00111 0.00082 -0.00028 1.96390 A57 1.90517 -0.00005 0.00057 -0.00079 -0.00021 1.90495 A58 1.93479 0.00003 -0.00109 0.00028 -0.00080 1.93399 A59 1.96128 -0.00005 -0.00218 0.00063 -0.00154 1.95974 A60 1.88152 0.00001 0.00028 0.00008 0.00036 1.88189 A61 1.87961 0.00002 0.00070 -0.00025 0.00045 1.88006 A62 1.89900 0.00003 0.00185 0.00000 0.00185 1.90085 A63 1.90371 0.00000 0.00200 -0.00049 0.00150 1.90522 A64 1.94107 -0.00004 -0.00132 -0.00001 -0.00134 1.93973 A65 1.94999 0.00007 -0.00034 0.00047 0.00013 1.95012 A66 1.89424 0.00002 0.00038 0.00021 0.00059 1.89484 A67 1.88452 -0.00002 0.00015 -0.00030 -0.00015 1.88437 A68 1.88869 -0.00003 -0.00082 0.00011 -0.00071 1.88797 A69 1.91656 0.00025 0.00432 0.00141 0.00574 1.92230 A70 1.97068 0.00009 0.00383 0.00023 0.00406 1.97474 A71 2.03385 -0.00027 -0.00762 -0.00210 -0.00973 2.02412 A72 1.84599 -0.00013 -0.00203 0.00067 -0.00136 1.84462 A73 1.82632 0.00001 0.00051 0.00005 0.00057 1.82689 A74 1.85613 0.00006 0.00107 -0.00005 0.00101 1.85714 A75 1.97478 -0.00027 -0.00584 0.00071 -0.00512 1.96966 A76 1.96767 -0.00022 -0.00187 0.00073 -0.00111 1.96656 A77 1.95692 0.00061 0.00954 -0.00179 0.00775 1.96467 A78 1.85480 0.00007 -0.00278 0.00048 -0.00226 1.85254 A79 1.84989 -0.00009 0.00035 -0.00007 0.00026 1.85015 A80 1.85019 -0.00010 0.00042 -0.00005 0.00039 1.85057 D1 -0.46921 -0.00018 0.01064 -0.00049 0.01000 -0.45921 D2 -2.50469 -0.00020 -0.00209 -0.00020 -0.00233 -2.50702 D3 1.85272 -0.00022 -0.00709 0.00180 -0.00512 1.84760 D4 0.46428 0.00017 -0.00969 0.00045 -0.00898 0.45530 D5 2.59034 0.00017 -0.00366 0.00202 -0.00178 2.58856 D6 -1.76065 0.00024 0.01071 -0.00303 0.00773 -1.75292 D7 1.86414 0.00001 0.06364 -0.00732 0.05633 1.92048 D8 -1.01448 0.00005 0.08224 -0.00539 0.07687 -0.93760 D9 -0.21446 -0.00019 0.05092 -0.00851 0.04223 -0.17223 D10 -3.09307 -0.00014 0.06951 -0.00658 0.06277 -3.03031 D11 -2.38857 -0.00012 0.05343 -0.00658 0.04699 -2.34158 D12 1.01599 -0.00008 0.07202 -0.00465 0.06753 1.08353 D13 -3.01423 -0.00026 -0.04952 -0.00342 -0.05265 -3.06689 D14 -0.23511 -0.00024 -0.02217 -0.00496 -0.02692 -0.26204 D15 -0.79222 -0.00015 -0.05923 -0.00017 -0.05962 -0.85184 D16 1.98690 -0.00013 -0.03188 -0.00171 -0.03389 1.95301 D17 1.18964 -0.00019 -0.04709 -0.00429 -0.05134 1.13830 D18 -2.31442 -0.00016 -0.01974 -0.00583 -0.02560 -2.34003 D19 0.34778 0.00008 -0.00919 0.00005 -0.00917 0.33861 D20 -1.27098 0.00024 -0.01152 0.00178 -0.00990 -1.28089 D21 2.22168 -0.00002 -0.01790 0.00138 -0.01649 2.20519 D22 -0.34860 -0.00010 0.00911 0.00004 0.00921 -0.33940 D23 1.26347 0.00000 0.01818 0.00037 0.01841 1.28187 D24 -2.25371 0.00030 0.03297 0.00058 0.03378 -2.21993 D25 -3.09847 0.00008 0.01964 -0.00519 0.01451 -3.08396 D26 -1.04311 0.00013 0.02245 -0.00327 0.01924 -1.02387 D27 1.11313 0.00006 0.02087 -0.00489 0.01605 1.12918 D28 1.77928 -0.00009 0.01947 -0.00476 0.01460 1.79387 D29 -2.44855 -0.00004 0.02229 -0.00284 0.01932 -2.42923 D30 -0.29231 -0.00011 0.02071 -0.00446 0.01614 -0.27617 D31 -0.62794 -0.00006 0.00780 -0.00501 0.00286 -0.62508 D32 1.42741 -0.00001 0.01062 -0.00309 0.00759 1.43500 D33 -2.69953 -0.00008 0.00904 -0.00471 0.00440 -2.69513 D34 1.33381 0.00014 -0.00585 0.00078 -0.00482 1.32899 D35 -2.84388 -0.00013 -0.01507 0.00248 -0.01236 -2.85624 D36 -0.75736 0.00002 -0.00898 0.00166 -0.00710 -0.76446 D37 2.85203 0.00012 -0.01665 0.00076 -0.01609 2.83594 D38 -1.32566 -0.00015 -0.02587 0.00246 -0.02363 -1.34929 D39 0.76085 0.00000 -0.01978 0.00164 -0.01837 0.74248 D40 -1.07911 0.00014 -0.00059 0.00047 -0.00012 -1.07923 D41 1.02639 -0.00012 -0.00981 0.00217 -0.00766 1.01872 D42 3.11290 0.00002 -0.00372 0.00134 -0.00240 3.11050 D43 -2.26523 -0.00004 0.01607 -0.00196 0.01408 -2.25116 D44 -0.24081 0.00000 0.01461 -0.00135 0.01322 -0.22759 D45 1.86046 -0.00004 0.01668 -0.00177 0.01486 1.87532 D46 0.62840 -0.00008 -0.00208 -0.00366 -0.00570 0.62270 D47 2.65283 -0.00003 -0.00354 -0.00305 -0.00656 2.64627 D48 -1.52909 -0.00007 -0.00148 -0.00348 -0.00491 -1.53401 D49 -2.67675 -0.00012 -0.00548 -0.00001 -0.00552 -2.68228 D50 -0.67530 -0.00007 -0.00461 0.00017 -0.00447 -0.67977 D51 1.43888 -0.00004 -0.00539 0.00080 -0.00463 1.43425 D52 0.71046 0.00004 0.01234 0.00206 0.01444 0.72490 D53 2.71191 0.00009 0.01322 0.00224 0.01549 2.72740 D54 -1.45709 0.00012 0.01244 0.00287 0.01533 -1.44176 D55 1.04931 -0.00003 -0.00059 -0.00167 -0.00225 1.04705 D56 3.13428 0.00000 -0.00025 -0.00147 -0.00172 3.13256 D57 -1.07969 -0.00001 -0.00005 -0.00146 -0.00150 -1.08120 D58 -1.06428 -0.00002 -0.00130 -0.00135 -0.00265 -1.06693 D59 1.02070 0.00001 -0.00096 -0.00116 -0.00212 1.01858 D60 3.08991 0.00000 -0.00076 -0.00115 -0.00191 3.08800 D61 3.09227 -0.00001 0.00122 -0.00210 -0.00088 3.09139 D62 -1.10594 0.00002 0.00156 -0.00191 -0.00035 -1.10629 D63 0.96327 0.00001 0.00176 -0.00189 -0.00013 0.96313 D64 1.09568 -0.00001 -0.00352 0.00307 -0.00045 1.09523 D65 -3.10958 -0.00001 -0.00402 0.00293 -0.00109 -3.11067 D66 -1.01975 0.00003 -0.00602 0.00406 -0.00196 -1.02171 D67 -1.02978 0.00000 -0.00353 0.00352 -0.00001 -1.02980 D68 1.04814 0.00000 -0.00403 0.00338 -0.00065 1.04749 D69 3.13798 0.00004 -0.00603 0.00450 -0.00153 3.13645 D70 -3.13622 -0.00002 -0.00361 0.00315 -0.00046 -3.13668 D71 -1.05829 -0.00002 -0.00411 0.00300 -0.00110 -1.05939 D72 1.03154 0.00002 -0.00611 0.00413 -0.00198 1.02956 D73 -0.80523 0.00007 0.02958 0.00113 0.03081 -0.77442 D74 -2.80496 0.00004 0.02920 0.00086 0.03016 -2.77480 D75 1.31465 0.00001 0.02894 -0.00044 0.02861 1.34326 D76 2.68052 0.00005 0.00287 0.00278 0.00555 2.68607 D77 0.68079 0.00002 0.00249 0.00251 0.00490 0.68569 D78 -1.48278 -0.00001 0.00223 0.00121 0.00335 -1.47944 D79 -0.12541 -0.00001 -0.04920 0.00277 -0.04635 -0.17176 D80 -2.13572 0.00008 -0.04933 0.00358 -0.04567 -2.18139 D81 1.98518 0.00006 -0.04612 0.00188 -0.04414 1.94104 D82 2.67635 -0.00013 -0.02399 0.00117 -0.02290 2.65345 D83 0.66605 -0.00004 -0.02412 0.00198 -0.02223 0.64382 D84 -1.49624 -0.00006 -0.02090 0.00029 -0.02070 -1.51694 D85 -3.13979 0.00006 0.00661 0.00423 0.01084 -3.12895 D86 -1.05119 0.00005 0.00755 0.00417 0.01172 -1.03947 D87 1.06132 0.00004 0.00534 0.00463 0.00997 1.07129 D88 -1.08349 0.00001 0.00742 0.00177 0.00919 -1.07430 D89 1.00512 0.00000 0.00835 0.00171 0.01007 1.01518 D90 3.11763 -0.00002 0.00615 0.00217 0.00831 3.12594 D91 1.02338 -0.00001 0.00578 0.00263 0.00841 1.03179 D92 3.11199 -0.00001 0.00671 0.00257 0.00929 3.12127 D93 -1.05869 -0.00003 0.00451 0.00303 0.00754 -1.05116 D94 3.13639 0.00001 -0.00129 0.00255 0.00126 3.13765 D95 -1.07680 0.00002 -0.00125 0.00233 0.00109 -1.07571 D96 1.05241 0.00005 -0.00117 0.00299 0.00181 1.05422 D97 -1.09924 0.00002 0.00216 0.00118 0.00334 -1.09590 D98 0.97076 0.00003 0.00220 0.00096 0.00317 0.97393 D99 3.09998 0.00005 0.00227 0.00162 0.00389 3.10386 D100 1.02053 -0.00002 0.00239 0.00094 0.00333 1.02387 D101 3.09054 -0.00001 0.00243 0.00073 0.00316 3.09369 D102 -1.06344 0.00002 0.00251 0.00138 0.00388 -1.05955 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.278779 0.001800 NO RMS Displacement 0.068881 0.001200 NO Predicted change in Energy=-7.326793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.633154 -0.344357 -0.032003 2 12 0 2.680645 -1.158971 0.516973 3 17 0 0.778723 -1.099903 -1.736376 4 17 0 0.115134 -1.153630 2.029387 5 8 0 -2.543320 -1.019925 -0.211758 6 6 0 -3.105187 -2.003643 0.714480 7 1 0 -3.545340 -2.811074 0.122455 8 1 0 -2.252317 -2.401874 1.267368 9 6 0 -4.113546 -1.365775 1.653833 10 1 0 -4.953479 -0.915001 1.115694 11 1 0 -4.517876 -2.131650 2.323509 12 1 0 -3.634761 -0.600171 2.270819 13 6 0 -3.297565 -0.827570 -1.443622 14 1 0 -4.362147 -0.816253 -1.188055 15 1 0 -3.027520 0.174282 -1.789441 16 6 0 -2.971113 -1.879215 -2.492526 17 1 0 -3.242393 -2.884548 -2.157470 18 1 0 -3.540372 -1.667904 -3.403939 19 1 0 -1.905371 -1.870096 -2.736699 20 8 0 -0.933951 1.640405 -0.263054 21 6 0 -1.701254 2.412237 0.706596 22 1 0 -2.581977 1.801209 0.926371 23 1 0 -2.046172 3.324465 0.209774 24 6 0 -0.070783 2.432643 -1.146527 25 1 0 0.753550 1.771782 -1.417816 26 1 0 0.339676 3.259462 -0.561195 27 6 0 -0.830317 2.908427 -2.371972 28 1 0 -0.158523 3.497623 -3.004417 29 1 0 -1.186788 2.059252 -2.962165 30 1 0 -1.683751 3.542419 -2.111155 31 6 0 -0.906823 2.712547 1.967763 32 1 0 -1.535373 3.280723 2.661805 33 1 0 -0.587917 1.790568 2.461871 34 1 0 -0.016573 3.309775 1.752869 35 6 0 2.866581 0.967135 0.581634 36 1 0 3.606310 1.259993 1.342679 37 1 0 3.226293 1.398927 -0.364750 38 1 0 1.954815 1.523030 0.850434 39 6 0 3.562394 -3.072721 0.659009 40 1 0 4.333479 -3.245529 -0.105794 41 1 0 4.050620 -3.243613 1.629512 42 1 0 2.830415 -3.884385 0.540300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.456333 0.000000 3 Cl 2.338619 2.949302 0.000000 4 Cl 2.337560 2.978132 3.824161 0.000000 5 O 2.034069 5.276381 3.656068 3.479654 0.000000 6 C 3.069432 5.850498 4.680620 3.580778 1.463322 7 H 3.819604 6.453525 5.008082 4.447761 2.079413 8 H 2.922915 5.142181 4.461481 2.782735 2.045062 9 C 3.999808 6.891752 5.958062 4.250621 2.462854 10 H 4.506445 7.661452 6.405204 5.155834 2.753544 11 H 4.881999 7.485211 6.752861 4.744241 3.400350 12 H 3.791842 6.578190 5.982155 3.798199 2.744198 13 C 3.053727 6.300219 4.095851 4.880023 1.457180 14 H 3.932496 7.254343 5.177804 5.523749 2.074311 15 H 3.015056 6.299227 4.014206 5.120847 2.037073 16 C 3.725052 6.443462 3.903890 5.522598 2.474528 17 H 4.216433 6.724035 4.419463 5.639046 2.784119 18 H 4.644744 7.371134 4.664544 6.568732 3.406466 19 H 3.355861 5.667771 2.966177 5.226026 2.739544 20 O 2.020679 4.637915 3.551509 3.763309 3.109671 21 C 3.047159 5.656017 4.945051 4.214790 3.651327 22 H 3.052841 6.051897 5.176966 4.149955 3.042306 23 H 3.938950 6.522145 5.598443 5.294863 4.393014 24 C 3.044693 4.820506 3.680824 4.793991 4.348271 25 H 2.884696 4.005798 2.889410 4.566051 4.485260 26 H 3.770140 5.115187 4.536284 5.122199 5.171743 27 C 4.011849 6.100539 4.365741 6.063509 4.799256 28 H 4.880710 6.491913 4.860412 6.859171 5.821894 29 H 3.830104 6.117058 3.917403 6.077270 4.345832 30 H 4.531408 6.932394 5.268339 6.514059 5.016130 31 C 3.663143 5.473881 5.576422 3.999440 4.621664 32 H 4.605628 6.487373 6.624872 4.773638 5.269620 33 H 3.283193 4.813097 5.277102 3.057716 4.344049 34 H 4.113225 5.363964 5.679136 4.473902 5.384284 35 C 3.787441 2.135200 3.742321 3.763521 5.817638 36 H 4.736745 2.718462 4.800515 4.299471 6.740346 37 H 4.247952 2.760074 3.757141 4.682601 6.258010 38 H 3.311104 2.798420 3.867112 3.455266 5.275234 39 C 5.052138 2.111894 4.168778 4.176655 6.500151 40 H 5.752364 2.733756 4.460807 5.170055 7.228756 41 H 5.753613 2.731356 5.160427 4.473921 7.198271 42 H 4.985543 2.729625 4.140777 4.128819 6.135776 6 7 8 9 10 6 C 0.000000 7 H 1.093697 0.000000 8 H 1.091631 1.774874 0.000000 9 C 1.518567 2.181024 2.164954 0.000000 10 H 2.182269 2.562123 3.087082 1.094659 0.000000 11 H 2.145006 2.500416 2.514202 1.094767 1.768842 12 H 2.161567 3.084081 2.482780 1.093644 1.781137 13 C 2.465271 2.539346 3.304609 3.248032 3.049556 14 H 2.570891 2.522682 3.604813 2.905185 2.380480 15 H 3.319490 3.582714 4.072052 3.925221 3.651803 16 C 3.212218 2.834823 3.863501 4.331404 4.228325 17 H 3.007144 2.301137 3.597602 4.194235 4.185754 18 H 4.154935 3.707064 4.900909 5.099105 4.794874 19 H 3.656232 3.427784 4.054098 4.940359 5.004408 20 O 4.353036 5.175291 4.518883 4.777174 4.958593 21 C 4.633690 5.569996 4.877890 4.581461 4.670636 22 H 3.846497 4.779906 4.229759 3.592310 3.610770 23 H 5.455728 6.316642 5.826831 5.325194 5.219788 24 C 5.687846 6.417121 5.827396 6.214011 6.337593 25 H 5.804340 6.469580 5.802142 6.554991 6.797621 26 H 6.418310 7.239622 6.489438 6.791933 6.946624 27 C 6.231344 6.804867 6.592888 6.727221 6.616863 28 H 7.264775 7.813292 7.578667 7.809875 7.709615 29 H 5.805608 6.228782 6.239067 6.450129 6.297863 30 H 6.384630 6.987232 6.860927 6.646007 6.400959 31 C 5.352192 6.393537 5.334624 5.197531 5.500959 32 H 5.846444 6.899149 5.894945 5.408597 5.628322 33 H 4.877095 5.949313 4.666223 4.800571 5.309466 34 H 6.232992 7.250878 6.152821 6.217376 6.528994 35 C 6.671220 7.456436 6.166326 7.437355 8.061079 36 H 7.489335 8.319173 6.909303 8.160126 8.834711 37 H 7.268415 7.988523 6.864770 8.098857 8.628711 38 H 6.169240 7.040320 5.768766 6.768725 7.330681 39 C 6.752973 7.132758 5.884812 7.926121 8.796841 40 H 7.586097 7.894088 6.780121 8.830741 9.652512 41 H 7.319862 7.756089 6.369199 8.377378 9.314518 42 H 6.228876 6.478954 5.344215 7.470070 8.350888 11 12 13 14 15 11 H 0.000000 12 H 1.768643 0.000000 13 C 4.169060 3.736640 0.000000 14 H 3.753079 3.541128 1.094886 0.000000 15 H 4.945184 4.177826 1.093720 1.767499 0.000000 16 C 5.064621 4.976528 1.520765 2.183233 2.171258 17 H 4.719415 4.998207 2.178022 2.543906 3.088375 18 H 5.828742 5.775105 2.146616 2.512124 2.502652 19 H 5.700816 5.447819 2.167283 3.089439 2.517141 20 O 5.810613 4.328402 3.615427 4.317791 2.976979 21 C 5.585220 3.906385 4.203332 4.592733 3.605222 22 H 4.600769 2.946611 3.611012 3.806692 3.197035 23 H 6.351881 4.708958 4.641023 4.946029 3.857921 24 C 7.256071 5.794666 4.596671 5.382644 3.775689 25 H 7.551306 6.203987 4.813401 5.737688 4.121481 26 H 7.809060 6.221994 5.541844 6.253922 4.729157 27 C 7.813323 6.459928 4.572398 5.267705 3.555642 28 H 8.892664 7.530223 5.567492 6.291196 4.555426 29 H 7.523175 6.359970 3.885241 4.636691 2.883867 30 H 7.739094 6.337917 4.706039 5.198456 3.640544 31 C 6.052479 4.302044 5.466774 5.860962 5.005669 32 H 6.188986 4.429632 6.069425 6.292637 5.629394 33 H 5.554054 3.877550 5.426759 5.861935 5.161172 34 H 7.084947 5.352311 6.172527 6.675114 5.607591 35 C 8.195535 6.897625 6.731963 7.652893 6.402425 36 H 8.858198 7.533576 7.732069 8.614622 7.415973 37 H 8.925462 7.616868 6.977248 7.947910 6.529907 38 H 7.577755 6.145635 6.194797 7.037875 5.797562 39 C 8.303429 7.778848 7.518032 8.444030 7.743701 40 H 9.246011 8.725769 8.115980 9.093216 8.289396 41 H 8.668173 8.152554 8.323295 9.198119 8.571541 42 H 7.762042 7.455149 7.129671 8.008345 7.497725 16 17 18 19 20 16 C 0.000000 17 H 1.093869 0.000000 18 H 1.095163 1.767117 0.000000 19 H 1.093393 1.775456 1.777447 0.000000 20 O 4.637704 5.421523 5.253903 4.402976 0.000000 21 C 5.501226 6.215619 6.076710 5.498757 1.457635 22 H 5.038432 5.648233 5.630705 5.230139 2.038769 23 H 5.936011 6.751787 6.341554 5.973692 2.072839 24 C 5.368030 6.273248 5.826529 4.940439 1.467388 25 H 5.325213 6.180296 5.849264 4.698148 2.048998 26 H 6.410722 7.288907 6.885847 6.007114 2.081432 27 C 5.245861 6.278748 5.417763 4.911522 2.462957 28 H 6.089588 7.138605 6.187018 5.651156 3.400827 29 H 4.349241 5.414259 4.430148 4.000872 2.743094 30 H 5.585415 6.613427 5.680299 5.453050 2.755964 31 C 6.726049 7.334841 7.414790 6.643017 2.475230 32 H 7.433266 8.009363 8.080977 7.470722 3.406927 33 H 6.610066 7.088107 7.421977 6.493172 2.750910 34 H 7.326547 8.004143 7.986683 7.110193 2.773503 35 C 7.185460 7.723841 7.992325 6.467824 3.951055 36 H 8.235649 8.736876 9.065210 7.537733 4.830845 37 H 7.326765 7.962782 8.026822 6.530439 4.168487 38 H 6.856778 7.448839 7.647145 6.267525 3.098161 39 C 7.351418 7.367027 8.302430 6.547794 6.578821 40 H 7.805149 7.857068 8.681255 6.909177 7.186299 41 H 8.255756 8.225460 9.243465 7.511603 7.230587 42 H 6.846639 6.719869 7.813881 6.101127 6.733434 21 22 23 24 25 21 C 0.000000 22 H 1.094226 0.000000 23 H 1.094513 1.766609 0.000000 24 C 2.468384 3.316883 2.556768 0.000000 25 H 3.308983 4.076986 3.591423 1.090806 0.000000 26 H 2.547642 3.588232 2.508165 1.093032 1.765865 27 C 3.237641 3.895294 2.883888 1.518215 2.170485 28 H 4.162896 4.919557 3.731519 2.143277 2.515494 29 H 3.721436 4.139306 3.521436 2.163662 2.496510 30 H 3.036007 3.614580 2.359146 2.182608 3.091328 31 C 1.520476 2.172827 2.182449 3.236682 3.886388 32 H 2.145840 2.509198 2.505052 4.167453 4.915219 33 H 2.169558 2.516774 3.090516 3.701381 4.105101 34 H 2.176789 3.088716 2.549633 3.029652 3.607180 35 C 4.792604 5.522799 5.461724 3.709765 3.018304 36 H 5.468319 6.225843 6.123404 4.592632 4.002562 37 H 5.143472 5.963625 5.642399 3.542662 2.713380 38 H 3.765398 4.545946 4.434356 2.986351 2.578734 39 C 7.602173 7.847291 8.519497 6.838784 5.972606 40 H 8.311937 8.623135 9.163207 7.261011 6.301643 41 H 8.119389 8.362773 9.073377 7.544020 6.731349 42 H 7.759583 7.859326 8.709642 7.153123 6.335599 26 27 28 29 30 26 H 0.000000 27 C 2.184267 0.000000 28 H 2.504846 1.094736 0.000000 29 H 3.087920 1.093845 1.768623 0.000000 30 H 2.564507 1.094679 1.768119 1.780724 0.000000 31 C 2.872021 4.344827 5.089093 4.980900 4.234369 32 H 3.728806 5.096531 5.835138 5.765635 4.782432 33 H 3.486690 4.967334 5.742710 5.463608 5.018208 34 H 2.341866 4.223455 4.763109 5.016449 4.214770 35 C 3.598065 5.114631 5.330515 5.493727 5.881218 36 H 4.277092 6.016613 6.170754 6.491863 6.717380 37 H 3.439875 4.771123 4.778007 5.163127 5.634983 38 H 2.759813 4.478859 4.819242 4.969217 5.107652 39 C 7.209116 8.016039 8.392577 7.874311 8.885715 40 H 7.646748 8.346946 8.605242 8.171469 9.290036 41 H 7.801300 8.813796 9.199698 8.754103 9.639805 42 H 7.645366 8.247701 8.717386 7.983232 9.086547 31 32 33 34 35 31 C 0.000000 32 H 1.095260 0.000000 33 H 1.093567 1.777136 0.000000 34 H 1.093346 1.770244 1.771189 0.000000 35 C 4.382510 5.390455 4.018319 3.895167 0.000000 36 H 4.782156 5.679820 4.373287 4.182720 1.100979 37 H 4.924314 5.947660 4.763546 4.318777 1.100673 38 H 3.294290 4.307199 3.022216 2.809487 1.101177 39 C 7.426713 8.388366 6.642814 7.398770 4.100071 40 H 8.201163 9.202989 7.495019 8.083909 4.513412 41 H 7.756706 8.650775 6.895782 7.713894 4.497821 42 H 7.715186 8.654459 6.898008 7.831449 4.851830 36 37 38 39 40 36 H 0.000000 37 H 1.754717 0.000000 38 H 1.743253 1.763159 0.000000 39 C 4.386542 4.599639 4.872564 0.000000 40 H 4.788171 4.781620 5.414016 1.099708 0.000000 41 H 4.534551 5.119548 5.265002 1.099747 1.758209 42 H 5.264071 5.374869 5.486619 1.099401 1.756353 41 42 41 H 0.000000 42 H 1.756665 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3361173 0.2544118 0.2223999 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 980.5282369127 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8776 LenP2D= 23745. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.15D-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= 0.001948 0.013627 -0.012861 Rot= 0.999997 -0.001503 -0.001706 -0.000322 Ang= -0.26 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973154403 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8776 LenP2D= 23745. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000036048 -0.000090564 0.000168734 2 12 0.000205001 0.000114297 0.000145656 3 17 0.000072975 -0.000035692 0.000007192 4 17 0.000073545 0.000105945 0.000064113 5 8 -0.000132247 0.000436337 0.000028553 6 6 0.000250438 -0.000308729 -0.000138075 7 1 -0.000055435 0.000016579 -0.000041145 8 1 -0.000047774 -0.000015333 0.000011978 9 6 -0.000066227 0.000038446 0.000071804 10 1 0.000044540 -0.000038771 -0.000035995 11 1 -0.000016315 0.000039135 0.000034966 12 1 -0.000007460 0.000021105 0.000030157 13 6 0.000086104 -0.000212333 -0.000023954 14 1 -0.000003287 0.000048229 0.000064095 15 1 -0.000066071 0.000045676 0.000015247 16 6 -0.000003616 -0.000020793 -0.000080000 17 1 -0.000018901 0.000044956 0.000012227 18 1 -0.000034621 0.000004327 0.000040554 19 1 -0.000031557 0.000064565 0.000053377 20 8 0.000177811 0.000082383 -0.000362186 21 6 -0.000042688 -0.000248424 -0.000021362 22 1 -0.000023520 -0.000005905 0.000007380 23 1 0.000019270 0.000015868 -0.000063208 24 6 0.000095047 -0.000006279 0.000143638 25 1 -0.000106654 -0.000051665 -0.000029598 26 1 -0.000057117 0.000007350 -0.000003689 27 6 0.000065226 0.000001095 0.000161156 28 1 0.000002202 -0.000011731 -0.000033030 29 1 -0.000013869 -0.000055221 -0.000001265 30 1 -0.000069398 -0.000003038 -0.000026101 31 6 0.000026287 -0.000034808 -0.000040502 32 1 0.000015453 0.000002234 0.000000101 33 1 -0.000060200 -0.000033012 -0.000013462 34 1 0.000023934 0.000066700 -0.000016732 35 6 0.000036218 -0.000025755 -0.000126222 36 1 -0.000026061 -0.000009529 -0.000006616 37 1 0.000005935 0.000019080 0.000020705 38 1 -0.000125676 0.000127772 0.000079194 39 6 -0.000321106 -0.000207021 -0.000104395 40 1 0.000035356 0.000083803 -0.000024877 41 1 0.000022018 0.000056517 0.000025597 42 1 0.000108485 -0.000027796 0.000005988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436337 RMS 0.000098539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256758 RMS 0.000077753 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 15 16 17 18 19 20 21 DE= -2.25D-05 DEPred=-7.33D-05 R= 3.07D-01 Trust test= 3.07D-01 RLast= 2.32D-01 DXMaxT set to 7.87D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00032 0.00281 0.00498 0.00506 0.00519 Eigenvalues --- 0.00547 0.00627 0.00753 0.00783 0.00877 Eigenvalues --- 0.00937 0.01109 0.01142 0.01435 0.01508 Eigenvalues --- 0.01688 0.02185 0.03956 0.04229 0.04398 Eigenvalues --- 0.04515 0.04644 0.04759 0.05197 0.05320 Eigenvalues --- 0.05336 0.05376 0.05445 0.05504 0.05505 Eigenvalues --- 0.05528 0.05538 0.05585 0.05735 0.05798 Eigenvalues --- 0.05813 0.05850 0.05887 0.06267 0.07501 Eigenvalues --- 0.08778 0.08969 0.09451 0.09568 0.09657 Eigenvalues --- 0.09673 0.09784 0.10529 0.11110 0.11882 Eigenvalues --- 0.12733 0.12834 0.12866 0.13012 0.13237 Eigenvalues --- 0.14208 0.14740 0.15736 0.15902 0.15950 Eigenvalues --- 0.15990 0.15998 0.16000 0.16001 0.16004 Eigenvalues --- 0.16004 0.16011 0.16016 0.16022 0.16029 Eigenvalues --- 0.16034 0.16041 0.16103 0.16189 0.16400 Eigenvalues --- 0.16874 0.18194 0.20463 0.22006 0.22152 Eigenvalues --- 0.22669 0.22772 0.23426 0.24089 0.25019 Eigenvalues --- 0.28288 0.30313 0.30400 0.30607 0.31507 Eigenvalues --- 0.34189 0.34195 0.34199 0.34251 0.34262 Eigenvalues --- 0.34270 0.34271 0.34287 0.34323 0.34359 Eigenvalues --- 0.34363 0.34373 0.34385 0.34404 0.34421 Eigenvalues --- 0.34436 0.34456 0.34581 0.34626 0.34987 Eigenvalues --- 0.36280 0.36579 0.36823 0.37042 0.37230 Eigenvalues --- 0.37239 0.37326 0.37446 0.39054 0.42000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.05642404D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47154 1.46788 -2.09216 0.20787 -0.05513 Iteration 1 RMS(Cart)= 0.07483247 RMS(Int)= 0.00123095 Iteration 2 RMS(Cart)= 0.00237633 RMS(Int)= 0.00002816 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00002813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41935 0.00003 0.00319 -0.00181 0.00141 4.42075 R2 4.41735 0.00006 -0.00194 -0.00017 -0.00207 4.41528 R3 3.84383 0.00005 0.00356 0.00112 0.00468 3.84851 R4 3.81853 -0.00025 0.00543 -0.00051 0.00492 3.82345 R5 5.57337 -0.00005 -0.01162 0.00039 -0.01125 5.56212 R6 5.62785 -0.00004 -0.00487 0.00113 -0.00376 5.62409 R7 4.03494 0.00008 -0.00105 0.00022 -0.00083 4.03411 R8 3.99090 0.00003 -0.00223 0.00040 -0.00183 3.98907 R9 2.76528 0.00007 -0.00033 0.00049 0.00015 2.76543 R10 2.75367 -0.00001 -0.00200 0.00011 -0.00189 2.75178 R11 2.06679 0.00003 0.00012 -0.00004 0.00009 2.06688 R12 2.06288 -0.00003 -0.00006 -0.00006 -0.00012 2.06277 R13 2.86968 0.00011 -0.00055 -0.00012 -0.00066 2.86901 R14 2.06861 -0.00003 0.00030 -0.00002 0.00028 2.06888 R15 2.06881 0.00000 -0.00006 0.00006 0.00000 2.06881 R16 2.06669 0.00003 -0.00034 0.00003 -0.00031 2.06638 R17 2.06904 0.00002 0.00005 0.00015 0.00019 2.06923 R18 2.06683 0.00003 -0.00016 -0.00004 -0.00021 2.06662 R19 2.87383 -0.00011 0.00084 -0.00018 0.00066 2.87449 R20 2.06711 -0.00004 0.00049 -0.00037 0.00011 2.06722 R21 2.06956 -0.00001 0.00003 -0.00002 0.00001 2.06957 R22 2.06621 -0.00004 0.00046 -0.00012 0.00033 2.06655 R23 2.75453 -0.00020 0.00045 -0.00077 -0.00032 2.75421 R24 2.77296 -0.00024 0.00073 -0.00100 -0.00027 2.77269 R25 2.06779 0.00002 0.00010 -0.00011 -0.00001 2.06778 R26 2.06833 0.00003 -0.00036 0.00009 -0.00027 2.06806 R27 2.87328 -0.00004 0.00060 -0.00019 0.00041 2.87369 R28 2.06133 -0.00004 0.00043 -0.00025 0.00018 2.06150 R29 2.06553 -0.00001 0.00009 -0.00008 0.00001 2.06554 R30 2.86901 -0.00011 0.00087 -0.00036 0.00051 2.86952 R31 2.06875 0.00002 -0.00004 -0.00001 -0.00005 2.06870 R32 2.06707 0.00004 -0.00030 0.00019 -0.00011 2.06695 R33 2.06864 0.00005 -0.00032 0.00013 -0.00019 2.06845 R34 2.06974 -0.00001 0.00001 -0.00007 -0.00006 2.06968 R35 2.06654 0.00001 0.00002 0.00006 0.00008 2.06662 R36 2.06612 0.00006 -0.00024 0.00011 -0.00013 2.06600 R37 2.08055 -0.00002 -0.00019 -0.00012 -0.00031 2.08024 R38 2.07997 -0.00001 0.00010 0.00007 0.00016 2.08013 R39 2.08092 0.00019 -0.00042 0.00046 0.00005 2.08097 R40 2.07815 0.00003 0.00018 0.00013 0.00031 2.07845 R41 2.07822 0.00002 0.00043 0.00011 0.00054 2.07876 R42 2.07757 -0.00005 -0.00031 0.00015 -0.00016 2.07741 A1 1.91514 0.00001 -0.00331 0.00118 -0.00209 1.91306 A2 1.97713 0.00017 0.00418 0.00289 0.00707 1.98420 A3 1.90061 -0.00013 0.00623 0.00003 0.00628 1.90689 A4 1.83751 0.00007 -0.00446 -0.00021 -0.00469 1.83283 A5 2.08121 0.00008 0.00932 0.00009 0.00940 2.09061 A6 1.74805 -0.00020 -0.01278 -0.00408 -0.01687 1.73118 A7 1.40245 0.00004 0.00073 0.00009 0.00089 1.40333 A8 1.63018 0.00000 0.00117 0.00160 0.00271 1.63290 A9 1.91641 -0.00017 0.00502 -0.00252 0.00253 1.91894 A10 1.62868 -0.00014 -0.00438 -0.00093 -0.00530 1.62338 A11 1.90407 -0.00002 0.00730 0.00130 0.00876 1.91283 A12 2.61380 0.00021 -0.00666 0.00040 -0.00629 2.60751 A13 1.40907 -0.00002 -0.00446 0.00062 -0.00389 1.40518 A14 1.39849 -0.00002 -0.00502 0.00023 -0.00485 1.39364 A15 2.12694 -0.00007 -0.00636 -0.00231 -0.00868 2.11826 A16 2.11407 0.00024 0.00389 0.00203 0.00585 2.11993 A17 2.00986 -0.00017 0.00046 -0.00025 0.00017 2.01003 A18 1.88409 0.00002 -0.00014 0.00012 -0.00002 1.88407 A19 1.83987 0.00008 0.00245 0.00095 0.00339 1.84326 A20 1.94349 -0.00012 -0.00142 -0.00158 -0.00300 1.94049 A21 1.89575 0.00000 -0.00021 0.00064 0.00043 1.89617 A22 1.95812 0.00002 0.00216 -0.00022 0.00194 1.96006 A23 1.93770 0.00001 -0.00276 0.00021 -0.00255 1.93514 A24 1.95884 -0.00011 0.00034 -0.00127 -0.00092 1.95792 A25 1.90686 0.00009 -0.00018 0.00087 0.00070 1.90756 A26 1.93085 0.00004 -0.00283 -0.00014 -0.00297 1.92789 A27 1.88117 0.00001 0.00080 0.00020 0.00100 1.88216 A28 1.90179 0.00003 0.00145 0.00030 0.00175 1.90353 A29 1.88213 -0.00005 0.00052 0.00009 0.00061 1.88274 A30 1.88317 -0.00015 0.00119 -0.00083 0.00035 1.88352 A31 1.83425 -0.00005 0.00052 -0.00081 -0.00030 1.83395 A32 1.96133 0.00023 -0.00282 0.00201 -0.00081 1.96052 A33 1.88011 -0.00001 0.00193 -0.00042 0.00151 1.88162 A34 1.95720 0.00001 -0.00130 -0.00013 -0.00143 1.95577 A35 1.94159 -0.00004 0.00080 0.00004 0.00084 1.94243 A36 1.95094 -0.00002 -0.00107 -0.00046 -0.00153 1.94941 A37 1.90603 -0.00004 0.00183 0.00021 0.00204 1.90807 A38 1.93638 -0.00009 0.00176 -0.00009 0.00167 1.93805 A39 1.87899 0.00002 0.00068 -0.00013 0.00055 1.87954 A40 1.89420 0.00007 -0.00308 -0.00021 -0.00329 1.89091 A41 1.89567 0.00007 -0.00015 0.00071 0.00056 1.89623 A42 2.12045 -0.00019 -0.00108 -0.00065 -0.00163 2.11882 A43 2.10782 0.00008 -0.00306 -0.00055 -0.00355 2.10427 A44 2.00896 0.00012 0.00040 0.00106 0.00154 2.01050 A45 1.83549 0.00005 0.00024 -0.00177 -0.00152 1.83397 A46 1.88100 -0.00002 0.00025 0.00058 0.00083 1.88183 A47 1.96202 -0.00008 0.00129 0.00008 0.00137 1.96338 A48 1.87857 -0.00001 0.00025 0.00056 0.00081 1.87938 A49 1.94361 0.00000 -0.00136 -0.00057 -0.00193 1.94168 A50 1.95686 0.00006 -0.00061 0.00101 0.00039 1.95725 A51 1.84126 0.00001 0.00020 -0.00250 -0.00230 1.83896 A52 1.88271 0.00005 0.00057 0.00101 0.00158 1.88429 A53 1.94001 -0.00014 0.00274 -0.00021 0.00253 1.94254 A54 1.88356 0.00003 -0.00183 0.00066 -0.00117 1.88238 A55 1.94678 0.00001 -0.00019 -0.00072 -0.00090 1.94587 A56 1.96390 0.00004 -0.00147 0.00157 0.00010 1.96400 A57 1.90495 0.00002 -0.00134 -0.00071 -0.00206 1.90290 A58 1.93399 -0.00006 0.00153 -0.00033 0.00120 1.93519 A59 1.95974 0.00006 0.00038 0.00133 0.00171 1.96145 A60 1.88189 0.00001 0.00054 -0.00003 0.00051 1.88240 A61 1.88006 -0.00001 -0.00122 -0.00006 -0.00128 1.87878 A62 1.90085 -0.00001 0.00005 -0.00024 -0.00020 1.90066 A63 1.90522 0.00003 -0.00020 -0.00045 -0.00065 1.90457 A64 1.93973 -0.00008 0.00035 -0.00072 -0.00037 1.93937 A65 1.95012 0.00001 0.00103 0.00089 0.00193 1.95205 A66 1.89484 0.00001 -0.00051 -0.00011 -0.00062 1.89422 A67 1.88437 -0.00002 0.00007 -0.00045 -0.00038 1.88399 A68 1.88797 0.00005 -0.00079 0.00081 0.00002 1.88800 A69 1.92230 -0.00004 0.00397 0.00092 0.00490 1.92719 A70 1.97474 0.00003 -0.00073 0.00056 -0.00019 1.97455 A71 2.02412 0.00005 -0.00093 -0.00117 -0.00210 2.02202 A72 1.84462 0.00000 -0.00046 0.00027 -0.00019 1.84443 A73 1.82689 -0.00003 -0.00048 -0.00040 -0.00088 1.82601 A74 1.85714 -0.00002 -0.00141 -0.00014 -0.00157 1.85557 A75 1.96966 -0.00013 0.00108 -0.00053 0.00054 1.97020 A76 1.96656 -0.00008 -0.00197 -0.00015 -0.00212 1.96445 A77 1.96467 0.00019 0.00465 0.00113 0.00577 1.97044 A78 1.85254 0.00006 -0.00225 -0.00009 -0.00234 1.85020 A79 1.85015 -0.00001 -0.00089 -0.00023 -0.00113 1.84902 A80 1.85057 -0.00002 -0.00102 -0.00018 -0.00119 1.84938 D1 -0.45921 0.00002 -0.01672 0.00283 -0.01394 -0.47315 D2 -2.50702 -0.00019 -0.01155 0.00050 -0.01107 -2.51809 D3 1.84760 0.00004 -0.00197 0.00389 0.00193 1.84953 D4 0.45530 -0.00002 0.01599 -0.00284 0.01322 0.46852 D5 2.58856 0.00023 0.01664 0.00114 0.01774 2.60630 D6 -1.75292 0.00008 0.00210 -0.00408 -0.00200 -1.75492 D7 1.92048 -0.00006 -0.07015 -0.01211 -0.08224 1.83824 D8 -0.93760 -0.00004 -0.06129 -0.00983 -0.07111 -1.00871 D9 -0.17223 -0.00023 -0.06555 -0.01504 -0.08057 -0.25280 D10 -3.03031 -0.00020 -0.05670 -0.01276 -0.06945 -3.09976 D11 -2.34158 -0.00026 -0.06843 -0.01320 -0.08166 -2.42324 D12 1.08353 -0.00023 -0.05958 -0.01092 -0.07053 1.01300 D13 -3.06689 -0.00005 0.01312 -0.00989 0.00328 -3.06361 D14 -0.26204 -0.00002 0.00107 -0.01019 -0.00909 -0.27112 D15 -0.85184 -0.00008 0.02265 -0.00812 0.01451 -0.83733 D16 1.95301 -0.00006 0.01060 -0.00842 0.00215 1.95516 D17 1.13830 -0.00009 0.01234 -0.01117 0.00115 1.13946 D18 -2.34003 -0.00007 0.00028 -0.01147 -0.01121 -2.35124 D19 0.33861 -0.00001 0.01249 -0.00225 0.01020 0.34881 D20 -1.28089 0.00013 0.01710 -0.00105 0.01599 -1.26490 D21 2.20519 -0.00001 0.02034 -0.00067 0.01965 2.22484 D22 -0.33940 0.00001 -0.01299 0.00237 -0.01059 -0.34999 D23 1.28187 0.00004 -0.01102 0.00415 -0.00691 1.27497 D24 -2.21993 0.00018 -0.01814 0.00510 -0.01298 -2.23291 D25 -3.08396 0.00002 -0.01398 -0.00474 -0.01872 -3.10268 D26 -1.02387 0.00001 -0.01233 -0.00342 -0.01575 -1.03963 D27 1.12918 0.00005 -0.01573 -0.00411 -0.01984 1.10935 D28 1.79387 -0.00001 -0.01459 -0.00486 -0.01946 1.77441 D29 -2.42923 -0.00002 -0.01295 -0.00354 -0.01649 -2.44572 D30 -0.27617 0.00002 -0.01634 -0.00423 -0.02057 -0.29674 D31 -0.62508 -0.00002 -0.01065 -0.00688 -0.01753 -0.64262 D32 1.43500 -0.00003 -0.00901 -0.00556 -0.01456 1.42044 D33 -2.69513 0.00000 -0.01241 -0.00625 -0.01864 -2.71377 D34 1.32899 0.00005 0.01146 0.00183 0.01338 1.34237 D35 -2.85624 -0.00003 0.00787 0.00122 0.00917 -2.84707 D36 -0.76446 0.00002 0.00849 0.00169 0.01025 -0.75421 D37 2.83594 0.00003 0.01669 0.00155 0.01818 2.85412 D38 -1.34929 -0.00005 0.01310 0.00094 0.01398 -1.33531 D39 0.74248 0.00000 0.01372 0.00141 0.01506 0.75754 D40 -1.07923 0.00004 0.00944 0.00330 0.01273 -1.06650 D41 1.01872 -0.00003 0.00585 0.00269 0.00852 1.02725 D42 3.11050 0.00002 0.00647 0.00316 0.00961 3.12010 D43 -2.25116 -0.00006 -0.01487 -0.00368 -0.01860 -2.26976 D44 -0.22759 -0.00001 -0.01397 -0.00242 -0.01644 -0.24403 D45 1.87532 -0.00001 -0.01657 -0.00246 -0.01908 1.85624 D46 0.62270 -0.00002 -0.02268 -0.00546 -0.02808 0.59462 D47 2.64627 0.00003 -0.02177 -0.00420 -0.02592 2.62035 D48 -1.53401 0.00003 -0.02438 -0.00424 -0.02856 -1.56257 D49 -2.68228 0.00003 -0.02174 -0.00276 -0.02456 -2.70684 D50 -0.67977 -0.00007 -0.01877 -0.00400 -0.02283 -0.70260 D51 1.43425 -0.00003 -0.01905 -0.00335 -0.02245 1.41180 D52 0.72490 0.00004 -0.01242 -0.00027 -0.01264 0.71226 D53 2.72740 -0.00006 -0.00944 -0.00152 -0.01090 2.71650 D54 -1.44176 -0.00002 -0.00972 -0.00086 -0.01053 -1.45229 D55 1.04705 -0.00003 -0.00505 -0.00137 -0.00642 1.04063 D56 3.13256 -0.00003 -0.00395 -0.00134 -0.00529 3.12727 D57 -1.08120 -0.00001 -0.00512 -0.00077 -0.00590 -1.08710 D58 -1.06693 0.00003 -0.00538 -0.00024 -0.00562 -1.07255 D59 1.01858 0.00002 -0.00428 -0.00022 -0.00449 1.01409 D60 3.08800 0.00004 -0.00545 0.00035 -0.00510 3.08290 D61 3.09139 0.00000 -0.00465 -0.00105 -0.00570 3.08568 D62 -1.10629 0.00000 -0.00355 -0.00103 -0.00458 -1.11087 D63 0.96313 0.00002 -0.00473 -0.00046 -0.00518 0.95795 D64 1.09523 -0.00002 -0.00580 0.00282 -0.00297 1.09226 D65 -3.11067 -0.00003 -0.00443 0.00251 -0.00192 -3.11258 D66 -1.02171 -0.00003 -0.00235 0.00347 0.00112 -1.02059 D67 -1.02980 -0.00001 -0.00432 0.00253 -0.00179 -1.03158 D68 1.04749 -0.00002 -0.00294 0.00222 -0.00073 1.04677 D69 3.13645 -0.00002 -0.00087 0.00318 0.00231 3.13876 D70 -3.13668 0.00003 -0.00645 0.00314 -0.00332 -3.14000 D71 -1.05939 0.00002 -0.00508 0.00282 -0.00226 -1.06165 D72 1.02956 0.00002 -0.00301 0.00378 0.00078 1.03034 D73 -0.77442 0.00000 -0.00077 0.00006 -0.00069 -0.77511 D74 -2.77480 0.00000 -0.00128 0.00001 -0.00126 -2.77605 D75 1.34326 -0.00001 -0.00154 -0.00173 -0.00326 1.34000 D76 2.68607 -0.00002 0.01134 0.00062 0.01194 2.69801 D77 0.68569 -0.00002 0.01082 0.00057 0.01137 0.69707 D78 -1.47944 -0.00003 0.01057 -0.00118 0.00937 -1.47007 D79 -0.17176 0.00006 0.03967 0.00151 0.04120 -0.13056 D80 -2.18139 -0.00001 0.04141 0.00151 0.04295 -2.13844 D81 1.94104 0.00000 0.04108 -0.00102 0.04009 1.98113 D82 2.65345 0.00002 0.02815 0.00093 0.02906 2.68250 D83 0.64382 -0.00004 0.02989 0.00093 0.03080 0.67462 D84 -1.51694 -0.00004 0.02957 -0.00159 0.02795 -1.48899 D85 -3.12895 -0.00001 0.00129 0.00378 0.00506 -3.12389 D86 -1.03947 -0.00003 0.00074 0.00291 0.00366 -1.03581 D87 1.07129 -0.00001 0.00069 0.00407 0.00476 1.07605 D88 -1.07430 0.00000 0.00153 0.00121 0.00274 -1.07156 D89 1.01518 -0.00002 0.00098 0.00035 0.00133 1.01651 D90 3.12594 0.00000 0.00093 0.00150 0.00243 3.12837 D91 1.03179 0.00003 0.00046 0.00223 0.00269 1.03448 D92 3.12127 0.00001 -0.00008 0.00136 0.00128 3.12255 D93 -1.05116 0.00003 -0.00013 0.00252 0.00239 -1.04877 D94 3.13765 0.00004 0.01043 0.00373 0.01416 -3.13138 D95 -1.07571 0.00002 0.01118 0.00305 0.01424 -1.06148 D96 1.05422 0.00000 0.01262 0.00344 0.01606 1.07028 D97 -1.09590 -0.00003 0.01232 0.00001 0.01233 -1.08357 D98 0.97393 -0.00004 0.01307 -0.00067 0.01240 0.98633 D99 3.10386 -0.00007 0.01451 -0.00028 0.01423 3.11809 D100 1.02387 0.00004 0.00876 0.00146 0.01022 1.03409 D101 3.09369 0.00003 0.00951 0.00079 0.01030 3.10399 D102 -1.05955 0.00000 0.01094 0.00118 0.01212 -1.04744 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.333276 0.001800 NO RMS Displacement 0.075195 0.001200 NO Predicted change in Energy=-7.847435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.629164 -0.362990 -0.026863 2 12 0 2.668724 -1.168189 0.557265 3 17 0 0.789193 -1.160028 -1.707818 4 17 0 0.093707 -1.153937 2.049414 5 8 0 -2.550560 -1.015475 -0.200133 6 6 0 -3.086371 -2.050268 0.685113 7 1 0 -3.563179 -2.812685 0.062499 8 1 0 -2.218860 -2.493997 1.177101 9 6 0 -4.042742 -1.458423 1.704943 10 1 0 -4.893677 -0.957827 1.231745 11 1 0 -4.435390 -2.259126 2.339940 12 1 0 -3.521342 -0.744705 2.348719 13 6 0 -3.334273 -0.761072 -1.400769 14 1 0 -4.393121 -0.781533 -1.122514 15 1 0 -3.084637 0.263139 -1.691726 16 6 0 -3.017795 -1.745040 -2.516761 17 1 0 -3.266604 -2.771843 -2.233126 18 1 0 -3.610281 -1.491542 -3.402252 19 1 0 -1.957803 -1.708883 -2.783225 20 8 0 -0.935372 1.618764 -0.296254 21 6 0 -1.704342 2.405191 0.659999 22 1 0 -2.582668 1.794425 0.889847 23 1 0 -2.051955 3.308029 0.148438 24 6 0 -0.062413 2.394696 -1.184326 25 1 0 0.742439 1.714060 -1.465410 26 1 0 0.375373 3.208196 -0.600125 27 6 0 -0.818893 2.894747 -2.402309 28 1 0 -0.132325 3.457967 -3.042463 29 1 0 -1.212727 2.058465 -2.987026 30 1 0 -1.645332 3.560882 -2.135173 31 6 0 -0.912920 2.727840 1.917794 32 1 0 -1.546064 3.301881 2.602722 33 1 0 -0.590476 1.814501 2.425558 34 1 0 -0.025380 3.326992 1.697460 35 6 0 2.834622 0.959699 0.599429 36 1 0 3.549879 1.273880 1.374987 37 1 0 3.213484 1.382704 -0.343545 38 1 0 1.909747 1.508881 0.835329 39 6 0 3.577738 -3.065343 0.731939 40 1 0 4.367851 -3.231432 -0.014955 41 1 0 4.050997 -3.217709 1.713205 42 1 0 2.865883 -3.893794 0.607726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.444650 0.000000 3 Cl 2.339363 2.943349 0.000000 4 Cl 2.336465 2.976142 3.821065 0.000000 5 O 2.036546 5.276163 3.667146 3.474447 0.000000 6 C 3.064585 5.823703 4.640974 3.574580 1.463404 7 H 3.823276 6.464192 4.980807 4.480189 2.079504 8 H 2.918536 5.102003 4.376141 2.811522 2.047640 9 C 3.981412 6.815070 5.923139 4.161921 2.460107 10 H 4.485977 7.595332 6.401322 5.057770 2.746597 11 H 4.866667 7.405167 6.699898 4.671035 3.398710 12 H 3.762152 6.457984 5.933692 3.650430 2.740872 13 C 3.060017 6.327370 4.154084 4.879463 1.456178 14 H 3.942461 7.269168 5.228978 5.507399 2.073776 15 H 3.032021 6.340963 4.127011 5.109413 2.035913 16 C 3.716882 6.489906 3.935706 5.557050 2.473325 17 H 4.198364 6.751748 4.395837 5.678861 2.780397 18 H 4.642622 7.430224 4.726138 6.599558 3.406349 19 H 3.342789 5.732012 3.000621 5.279305 2.739441 20 O 2.023285 4.635203 3.562067 3.774788 3.091485 21 C 3.048050 5.648301 4.953288 4.222658 3.627239 22 H 3.051389 6.038610 5.181323 4.147338 3.014071 23 H 3.940996 6.518319 5.610824 5.303463 4.366096 24 C 3.043971 4.815226 3.692607 4.803566 4.334602 25 H 2.874865 4.013620 2.884672 4.582602 4.460395 26 H 3.753810 5.074618 4.525440 5.111516 5.153685 27 C 4.036284 6.118006 4.416951 6.086256 4.810206 28 H 4.892893 6.496556 4.894522 6.873715 5.825666 29 H 3.868663 6.167573 4.000344 6.114902 4.359549 30 H 4.568844 6.944380 5.328840 6.539460 5.050431 31 C 3.662709 5.464271 5.581915 4.012333 4.602161 32 H 4.602901 6.475326 6.628938 4.780095 5.244480 33 H 3.279837 4.796806 5.275994 3.069400 4.329544 34 H 4.117500 5.363291 5.691467 4.496306 5.369768 35 C 3.760260 2.134761 3.741713 3.752669 5.791441 36 H 4.702013 2.721912 4.800936 4.277180 6.703544 37 H 4.232455 2.759579 3.768808 4.679081 6.244680 38 H 3.270068 2.796439 3.853091 3.444212 5.228660 39 C 5.057324 2.110927 4.166369 4.186608 6.528917 40 H 5.761794 2.733394 4.468031 5.181304 7.266992 41 H 5.751623 2.728995 5.155271 4.475750 7.217428 42 H 5.008457 2.733193 4.140998 4.155748 6.186697 6 7 8 9 10 6 C 0.000000 7 H 1.093744 0.000000 8 H 1.091569 1.775133 0.000000 9 C 1.518217 2.182116 2.162771 0.000000 10 H 2.181419 2.564734 3.085036 1.094806 0.000000 11 H 2.145211 2.500784 2.514033 1.094769 1.769605 12 H 2.158999 3.083033 2.475716 1.093479 1.782232 13 C 2.464627 2.530349 3.300393 3.260932 3.066037 14 H 2.566086 2.493719 3.598357 2.928389 2.413332 15 H 3.316808 3.573094 4.072044 3.926717 3.648297 16 C 3.217120 2.844273 3.852772 4.353786 4.264966 17 H 3.011523 2.315063 3.578354 4.223251 4.235959 18 H 4.158510 3.708387 4.889933 5.125579 4.837963 19 H 3.663274 3.448732 4.045829 4.955134 5.030251 20 O 4.364821 5.164476 4.553341 4.809326 4.964048 21 C 4.664948 5.571221 4.953197 4.635464 4.669972 22 H 3.882949 4.782402 4.313402 3.657488 3.610062 23 H 5.483556 6.305103 5.894872 5.394906 5.238938 24 C 5.691821 6.397402 5.841740 6.247994 6.357509 25 H 5.784003 6.431506 5.784453 6.558486 6.795544 26 H 6.425492 7.225114 6.511803 6.827182 6.962355 27 C 6.255142 6.795672 6.618961 6.798001 6.682256 28 H 7.277490 7.793114 7.588427 7.874016 7.774224 29 H 5.820380 6.209052 6.251173 6.510918 6.359673 30 H 6.443260 7.009298 6.925435 6.759252 6.504353 31 C 5.392004 6.415872 5.433386 5.231242 5.468202 32 H 5.890269 6.921662 6.006434 5.449761 5.588488 33 H 4.918850 5.985973 4.772152 4.811389 5.256285 34 H 6.269723 7.272190 6.242278 6.248156 6.502067 35 C 6.642694 7.446545 6.148121 7.373439 7.987698 36 H 7.454240 8.307721 6.893069 8.076029 8.734682 37 H 7.247868 7.980559 6.844817 8.057364 8.584036 38 H 6.136065 7.016132 5.760662 6.707700 7.247645 39 C 6.741136 7.176677 5.841674 7.848609 8.743929 40 H 7.579622 7.942455 6.734209 8.765826 9.617663 41 H 7.304924 7.801574 6.334214 8.282740 9.238293 42 H 6.231686 6.542088 5.304548 7.407026 8.319860 11 12 13 14 15 11 H 0.000000 12 H 1.768906 0.000000 13 C 4.177264 3.754187 0.000000 14 H 3.764792 3.579219 1.094990 0.000000 15 H 4.943753 4.187082 1.093610 1.768466 0.000000 16 C 5.085411 4.992707 1.521114 2.182611 2.172081 17 H 4.747828 5.016720 2.177291 2.542406 3.088259 18 H 5.851732 5.799943 2.148418 2.512798 2.506213 19 H 5.717344 5.450792 2.168917 3.090099 2.519920 20 O 5.851297 4.389659 3.555039 4.289540 2.899034 21 C 5.660095 4.009378 4.114445 4.534544 3.467594 22 H 4.686857 3.075159 3.513175 3.736696 3.043243 23 H 6.440238 4.839937 4.538939 4.880665 3.704590 24 C 7.293932 5.856829 4.550911 5.370966 3.732938 25 H 7.554919 6.226792 4.769700 5.720099 4.099134 26 H 7.853600 6.285340 5.491593 6.239340 4.672967 27 C 7.882283 6.566667 4.549201 5.284696 3.544557 28 H 8.953870 7.629727 5.545081 6.309829 4.554949 29 H 7.576524 6.454273 3.868715 4.653697 2.899145 30 H 7.853888 6.493287 4.697995 5.237594 3.625376 31 C 6.120117 4.364417 5.389649 5.802669 4.880547 32 H 6.272325 4.510111 5.977727 6.217507 5.481190 33 H 5.602244 3.891712 5.366822 5.812772 5.057627 34 H 7.146026 5.405979 6.104102 6.626416 5.498439 35 C 8.138997 6.809059 6.709479 7.631333 6.385312 36 H 8.785089 7.417885 7.696584 8.576332 7.378558 37 H 8.886466 7.558574 6.970410 7.946769 6.537380 38 H 7.531433 6.071715 6.136169 6.986078 5.734260 39 C 8.212544 7.641746 7.591707 8.496433 7.831998 40 H 9.164494 8.602914 8.206454 9.164242 8.400189 41 H 8.563319 7.991242 8.382966 9.234684 8.638700 42 H 7.679928 7.331062 7.231179 8.085360 7.614215 16 17 18 19 20 16 C 0.000000 17 H 1.093928 0.000000 18 H 1.095170 1.767524 0.000000 19 H 1.093569 1.773542 1.777953 0.000000 20 O 4.536773 5.335123 5.145519 4.278273 0.000000 21 C 5.389005 6.132904 5.942980 5.370813 1.457464 22 H 4.931747 5.574184 5.502334 5.114204 2.037468 23 H 5.793931 6.641691 6.170224 5.811448 2.073193 24 C 5.258049 6.169274 5.710465 4.794616 1.467243 25 H 5.216327 6.065075 5.742248 4.554611 2.047207 26 H 6.302510 7.189684 6.769408 5.864069 2.082471 27 C 5.135746 6.174962 5.294456 4.757691 2.465192 28 H 5.972737 7.020631 6.059972 5.485975 3.401356 29 H 4.236280 5.302702 4.303862 3.845723 2.740532 30 H 5.493821 6.537700 5.567180 5.318650 2.767217 31 C 6.640966 7.281241 7.306287 6.547967 2.476401 32 H 7.338018 7.952094 7.955979 7.367884 3.407329 33 H 6.556579 7.063962 7.349321 6.435467 2.750550 34 H 7.241527 7.946749 7.878886 7.012192 2.778673 35 C 7.160798 7.692381 7.972378 6.444456 3.930581 36 H 8.209380 8.709236 9.040877 7.518122 4.798903 37 H 7.303046 7.926053 8.011288 6.500165 4.155835 38 H 6.790079 7.384756 7.578280 6.197247 3.063862 39 C 7.469827 7.464769 8.440143 6.696161 6.585302 40 H 7.938272 7.963443 8.840339 7.070741 7.192197 41 H 8.368345 8.325840 9.372446 7.655071 7.231409 42 H 6.999802 6.851031 7.986955 6.288110 6.756849 21 22 23 24 25 21 C 0.000000 22 H 1.094221 0.000000 23 H 1.094371 1.767015 0.000000 24 C 2.469327 3.318765 2.562950 0.000000 25 H 3.313874 4.075540 3.599150 1.090899 0.000000 26 H 2.560849 3.601218 2.542093 1.093037 1.765190 27 C 3.225123 3.893572 2.863138 1.518484 2.170151 28 H 4.157860 4.922867 3.726837 2.141986 2.508689 29 H 3.696308 4.120267 3.478052 2.164717 2.501321 30 H 3.025242 3.626253 2.333271 2.183971 3.092052 31 C 1.520691 2.171635 2.182806 3.233805 3.900516 32 H 2.145525 2.506175 2.505888 4.167246 4.930326 33 H 2.169519 2.515480 3.090602 3.694150 4.114168 34 H 2.178293 3.088806 2.550851 3.029066 3.632470 35 C 4.763960 5.488910 5.440284 3.692400 3.034773 36 H 5.421985 6.173691 6.084631 4.566724 4.017877 37 H 5.122264 5.940214 5.627946 3.530233 2.733942 38 H 3.727701 4.501810 4.404979 2.958562 2.588069 39 C 7.604754 7.848114 8.523720 6.836286 5.975781 40 H 8.312558 8.624826 9.165433 7.255894 6.301216 41 H 8.114813 8.354934 9.070821 7.537568 6.735911 42 H 7.782474 7.881760 8.732831 7.164600 6.344678 26 27 28 29 30 26 H 0.000000 27 C 2.184580 0.000000 28 H 2.507022 1.094710 0.000000 29 H 3.088889 1.093785 1.768883 0.000000 30 H 2.562032 1.094578 1.767190 1.780465 0.000000 31 C 2.868860 4.324348 5.074107 4.959355 4.202014 32 H 3.736165 5.073941 5.821610 5.736068 4.746007 33 H 3.468430 4.952515 5.728014 5.453694 4.996282 34 H 2.335298 4.198167 4.742939 4.996335 4.167497 35 C 3.541550 5.109111 5.320479 5.518241 5.857831 36 H 4.209529 5.998445 6.151645 6.505778 6.673966 37 H 3.384247 4.773347 4.773396 5.199614 5.618050 38 H 2.702314 4.455154 4.796485 4.966113 5.066870 39 C 7.168460 8.042173 8.400253 7.939312 8.911097 40 H 7.599415 8.374475 8.611937 8.243730 9.316074 41 H 7.755899 8.832633 9.202240 8.811185 9.654402 42 H 7.622323 8.289884 8.738508 8.061433 9.134920 31 32 33 34 35 31 C 0.000000 32 H 1.095226 0.000000 33 H 1.093610 1.776748 0.000000 34 H 1.093278 1.769918 1.771182 0.000000 35 C 4.348388 5.356249 3.974510 3.871609 0.000000 36 H 4.724957 5.620388 4.305637 4.135424 1.100814 37 H 4.893899 5.917518 4.724880 4.293739 1.100759 38 H 3.259607 4.275647 2.978816 2.791686 1.101201 39 C 7.425176 8.384194 6.637412 7.401124 4.095209 40 H 8.193594 9.192976 7.483486 8.077485 4.504868 41 H 7.748025 8.638483 6.882868 7.710396 4.491192 42 H 7.735740 8.673121 6.916326 7.854086 4.853601 36 37 38 39 40 36 H 0.000000 37 H 1.754524 0.000000 38 H 1.742553 1.762213 0.000000 39 C 4.386700 4.590693 4.869950 0.000000 40 H 4.785274 4.767681 5.407016 1.099870 0.000000 41 H 4.532095 5.108371 5.262725 1.100033 1.757021 42 H 5.268908 5.372818 5.491347 1.099317 1.755666 41 42 41 H 0.000000 42 H 1.756038 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3372096 0.2549018 0.2223078 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 981.6263592199 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8783 LenP2D= 23781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.04D-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= -0.003302 -0.016624 0.012000 Rot= 0.999996 0.002201 0.001326 0.000760 Ang= 0.31 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973203201 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8783 LenP2D= 23781. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000600981 0.000356899 -0.000034511 2 12 0.000383627 -0.000023027 0.000198297 3 17 0.000015417 0.000058321 0.000124149 4 17 0.000123062 0.000017532 0.000106030 5 8 0.000480794 0.000225654 -0.000138000 6 6 -0.000032258 -0.000261447 0.000073695 7 1 -0.000052046 0.000051858 -0.000035638 8 1 0.000029643 0.000041627 -0.000049044 9 6 -0.000027633 -0.000009383 0.000070051 10 1 0.000023938 -0.000059696 -0.000039658 11 1 -0.000023444 0.000051926 0.000039666 12 1 -0.000052121 0.000038330 0.000026263 13 6 0.000044888 -0.000199428 -0.000139128 14 1 0.000013518 0.000108180 0.000090657 15 1 -0.000061415 0.000047850 -0.000039463 16 6 0.000055157 -0.000095767 0.000031624 17 1 -0.000066391 0.000025784 -0.000024340 18 1 -0.000025010 0.000049465 0.000077854 19 1 -0.000040769 0.000062459 0.000071179 20 8 0.000310760 -0.000264975 -0.000509714 21 6 -0.000041849 -0.000316616 0.000307487 22 1 -0.000066242 0.000047686 -0.000031017 23 1 0.000067296 0.000040784 -0.000067307 24 6 0.000091990 0.000057329 0.000094914 25 1 -0.000107211 -0.000034391 -0.000065478 26 1 -0.000090199 0.000002356 -0.000016086 27 6 0.000166550 0.000033135 0.000235998 28 1 -0.000023003 -0.000000508 -0.000079854 29 1 0.000002117 -0.000053021 -0.000027124 30 1 -0.000111752 -0.000033152 -0.000009703 31 6 0.000031038 -0.000094118 -0.000036535 32 1 -0.000000884 0.000017639 0.000003837 33 1 -0.000059139 0.000005839 0.000011649 34 1 0.000012983 0.000075144 -0.000071252 35 6 -0.000167159 0.000285528 -0.000358755 36 1 0.000015957 -0.000207001 0.000085287 37 1 -0.000004214 -0.000031003 0.000017132 38 1 -0.000114757 0.000188576 0.000125326 39 6 0.000036973 -0.000559673 0.000106333 40 1 -0.000042957 0.000198054 -0.000095837 41 1 -0.000061110 0.000106581 -0.000002423 42 1 -0.000033164 0.000048670 -0.000026561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600981 RMS 0.000149890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505730 RMS 0.000094690 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= -4.88D-05 DEPred=-7.85D-05 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.3240D+00 7.2237D-01 Trust test= 6.22D-01 RLast= 2.41D-01 DXMaxT set to 7.87D-01 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00107 0.00352 0.00499 0.00506 0.00520 Eigenvalues --- 0.00534 0.00639 0.00740 0.00783 0.00884 Eigenvalues --- 0.00936 0.01088 0.01155 0.01452 0.01524 Eigenvalues --- 0.01668 0.02087 0.03974 0.04164 0.04410 Eigenvalues --- 0.04415 0.04615 0.04739 0.05218 0.05326 Eigenvalues --- 0.05334 0.05383 0.05435 0.05480 0.05507 Eigenvalues --- 0.05519 0.05539 0.05584 0.05705 0.05790 Eigenvalues --- 0.05803 0.05858 0.05898 0.06244 0.07490 Eigenvalues --- 0.08760 0.08987 0.09429 0.09576 0.09650 Eigenvalues --- 0.09679 0.09779 0.10534 0.11110 0.11920 Eigenvalues --- 0.12735 0.12785 0.12868 0.13018 0.13090 Eigenvalues --- 0.14089 0.14712 0.15699 0.15862 0.15918 Eigenvalues --- 0.15989 0.15998 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16010 0.16017 0.16023 0.16034 Eigenvalues --- 0.16038 0.16043 0.16101 0.16162 0.16327 Eigenvalues --- 0.16886 0.18201 0.19959 0.21972 0.22114 Eigenvalues --- 0.22626 0.22729 0.23232 0.23927 0.24950 Eigenvalues --- 0.27782 0.30313 0.30414 0.30613 0.31421 Eigenvalues --- 0.34188 0.34194 0.34199 0.34252 0.34262 Eigenvalues --- 0.34269 0.34270 0.34288 0.34322 0.34358 Eigenvalues --- 0.34365 0.34373 0.34385 0.34404 0.34422 Eigenvalues --- 0.34434 0.34456 0.34568 0.34621 0.34982 Eigenvalues --- 0.36204 0.36579 0.36937 0.37041 0.37230 Eigenvalues --- 0.37247 0.37326 0.37481 0.38496 0.41862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.20076252D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98808 -0.67712 0.15900 -0.35472 0.88475 Iteration 1 RMS(Cart)= 0.05660530 RMS(Int)= 0.00068726 Iteration 2 RMS(Cart)= 0.00126473 RMS(Int)= 0.00002829 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42075 -0.00008 -0.00084 -0.00158 -0.00242 4.41834 R2 4.41528 0.00018 0.00217 -0.00056 0.00161 4.41688 R3 3.84851 -0.00027 -0.00314 0.00032 -0.00282 3.84570 R4 3.82345 -0.00051 -0.00309 -0.00081 -0.00390 3.81955 R5 5.56212 -0.00002 0.01242 0.00202 0.01444 5.57656 R6 5.62409 -0.00002 0.00520 0.00176 0.00698 5.63107 R7 4.03411 0.00020 0.00111 0.00008 0.00119 4.03530 R8 3.98907 0.00015 0.00146 -0.00001 0.00145 3.99052 R9 2.76543 0.00020 -0.00021 0.00031 0.00010 2.76553 R10 2.75178 0.00001 0.00136 -0.00008 0.00128 2.75306 R11 2.06688 0.00001 -0.00008 -0.00005 -0.00012 2.06675 R12 2.06277 -0.00002 0.00010 0.00001 0.00011 2.06288 R13 2.86901 0.00012 0.00052 0.00006 0.00057 2.86959 R14 2.06888 -0.00003 -0.00018 0.00000 -0.00018 2.06870 R15 2.06881 -0.00001 -0.00002 0.00000 -0.00002 2.06879 R16 2.06638 0.00001 0.00027 -0.00006 0.00021 2.06659 R17 2.06923 0.00001 -0.00002 0.00001 -0.00001 2.06922 R18 2.06662 0.00004 0.00014 -0.00001 0.00013 2.06675 R19 2.87449 -0.00016 -0.00042 -0.00020 -0.00062 2.87387 R20 2.06722 -0.00002 -0.00007 -0.00005 -0.00012 2.06710 R21 2.06957 -0.00003 -0.00003 -0.00007 -0.00009 2.06948 R22 2.06655 -0.00005 -0.00029 -0.00001 -0.00029 2.06625 R23 2.75421 -0.00001 -0.00039 -0.00008 -0.00047 2.75374 R24 2.77269 -0.00014 -0.00016 -0.00012 -0.00028 2.77241 R25 2.06778 0.00002 0.00006 -0.00001 0.00005 2.06783 R26 2.06806 0.00004 0.00029 0.00002 0.00031 2.06837 R27 2.87369 -0.00007 -0.00017 -0.00007 -0.00024 2.87345 R28 2.06150 -0.00004 -0.00023 -0.00004 -0.00026 2.06124 R29 2.06554 -0.00004 0.00001 -0.00005 -0.00004 2.06550 R30 2.86952 -0.00014 -0.00065 -0.00002 -0.00067 2.86885 R31 2.06870 0.00003 0.00007 0.00003 0.00010 2.06880 R32 2.06695 0.00005 0.00011 -0.00001 0.00010 2.06705 R33 2.06845 0.00006 0.00019 0.00007 0.00026 2.06871 R34 2.06968 0.00001 0.00000 0.00004 0.00004 2.06971 R35 2.06662 -0.00001 -0.00003 0.00000 -0.00002 2.06660 R36 2.06600 0.00006 0.00013 0.00008 0.00021 2.06621 R37 2.08024 0.00001 0.00015 -0.00001 0.00014 2.08038 R38 2.08013 -0.00003 -0.00009 -0.00006 -0.00015 2.07998 R39 2.08097 0.00022 0.00009 0.00023 0.00032 2.08128 R40 2.07845 0.00001 0.00001 -0.00003 -0.00003 2.07843 R41 2.07876 -0.00005 -0.00021 -0.00006 -0.00027 2.07849 R42 2.07741 -0.00001 -0.00025 0.00007 -0.00018 2.07723 A1 1.91306 -0.00006 0.00230 0.00162 0.00402 1.91707 A2 1.98420 0.00012 -0.00462 0.00093 -0.00376 1.98044 A3 1.90689 -0.00006 -0.00568 -0.00128 -0.00692 1.89997 A4 1.83283 0.00006 0.00422 -0.00024 0.00391 1.83673 A5 2.09061 0.00005 -0.00768 0.00028 -0.00726 2.08335 A6 1.73118 -0.00009 0.01208 -0.00144 0.01058 1.74176 A7 1.40333 -0.00001 -0.00103 -0.00002 -0.00099 1.40234 A8 1.63290 -0.00011 -0.00045 -0.00008 -0.00056 1.63233 A9 1.91894 -0.00012 -0.00694 -0.00159 -0.00851 1.91043 A10 1.62338 -0.00018 0.00329 -0.00171 0.00159 1.62497 A11 1.91283 -0.00002 -0.00732 0.00076 -0.00652 1.90631 A12 2.60751 0.00029 0.00819 0.00176 0.00993 2.61744 A13 1.40518 0.00007 0.00216 -0.00039 0.00183 1.40701 A14 1.39364 0.00003 0.00316 -0.00048 0.00272 1.39636 A15 2.11826 0.00002 0.00457 -0.00068 0.00389 2.12215 A16 2.11993 0.00015 -0.00361 0.00039 -0.00319 2.11674 A17 2.01003 -0.00016 -0.00002 0.00017 0.00016 2.01019 A18 1.88407 0.00000 0.00009 0.00017 0.00026 1.88432 A19 1.84326 -0.00007 -0.00161 -0.00076 -0.00236 1.84090 A20 1.94049 0.00003 0.00134 0.00035 0.00169 1.94219 A21 1.89617 0.00003 -0.00031 0.00012 -0.00018 1.89599 A22 1.96006 -0.00006 -0.00172 -0.00015 -0.00187 1.95819 A23 1.93514 0.00008 0.00213 0.00023 0.00237 1.93751 A24 1.95792 -0.00013 0.00005 -0.00032 -0.00027 1.95765 A25 1.90756 0.00010 -0.00012 0.00025 0.00013 1.90769 A26 1.92789 0.00010 0.00216 0.00015 0.00232 1.93020 A27 1.88216 -0.00001 -0.00042 -0.00025 -0.00067 1.88149 A28 1.90353 0.00000 -0.00129 0.00007 -0.00122 1.90231 A29 1.88274 -0.00006 -0.00048 0.00011 -0.00037 1.88238 A30 1.88352 -0.00011 -0.00079 0.00032 -0.00046 1.88306 A31 1.83395 -0.00001 -0.00003 -0.00006 -0.00008 1.83387 A32 1.96052 0.00012 0.00157 -0.00021 0.00136 1.96188 A33 1.88162 -0.00004 -0.00109 -0.00007 -0.00116 1.88046 A34 1.95577 0.00004 0.00074 0.00023 0.00097 1.95675 A35 1.94243 -0.00002 -0.00057 -0.00022 -0.00079 1.94164 A36 1.94941 0.00004 0.00087 0.00037 0.00124 1.95065 A37 1.90807 -0.00013 -0.00143 -0.00058 -0.00200 1.90606 A38 1.93805 -0.00010 -0.00122 0.00012 -0.00110 1.93694 A39 1.87954 0.00003 -0.00043 -0.00007 -0.00051 1.87903 A40 1.89091 0.00007 0.00250 0.00009 0.00259 1.89350 A41 1.89623 0.00009 -0.00029 0.00007 -0.00021 1.89602 A42 2.11882 -0.00042 -0.00088 -0.00045 -0.00127 2.11755 A43 2.10427 0.00038 0.00451 0.00053 0.00509 2.10936 A44 2.01050 0.00003 -0.00046 0.00017 -0.00023 2.01028 A45 1.83397 0.00006 0.00108 0.00046 0.00154 1.83551 A46 1.88183 -0.00005 -0.00047 -0.00031 -0.00078 1.88105 A47 1.96338 -0.00004 -0.00068 -0.00047 -0.00114 1.96224 A48 1.87938 -0.00001 -0.00074 0.00021 -0.00053 1.87885 A49 1.94168 0.00003 0.00127 0.00009 0.00136 1.94304 A50 1.95725 0.00001 -0.00043 0.00005 -0.00037 1.95688 A51 1.83896 0.00008 0.00114 0.00067 0.00181 1.84076 A52 1.88429 0.00003 -0.00097 -0.00034 -0.00131 1.88298 A53 1.94254 -0.00017 -0.00216 -0.00012 -0.00228 1.94026 A54 1.88238 0.00004 0.00082 0.00049 0.00131 1.88370 A55 1.94587 -0.00002 0.00097 -0.00030 0.00067 1.94654 A56 1.96400 0.00004 0.00027 -0.00032 -0.00005 1.96395 A57 1.90290 0.00011 0.00139 0.00039 0.00178 1.90467 A58 1.93519 -0.00006 -0.00104 -0.00037 -0.00141 1.93379 A59 1.96145 0.00003 -0.00113 0.00005 -0.00108 1.96037 A60 1.88240 -0.00004 -0.00040 -0.00010 -0.00050 1.88189 A61 1.87878 -0.00002 0.00105 0.00007 0.00111 1.87989 A62 1.90066 -0.00002 0.00022 -0.00003 0.00020 1.90085 A63 1.90457 0.00001 0.00053 0.00011 0.00065 1.90521 A64 1.93937 0.00000 0.00007 -0.00014 -0.00007 1.93930 A65 1.95205 -0.00008 -0.00133 -0.00003 -0.00136 1.95069 A66 1.89422 -0.00001 0.00047 -0.00009 0.00038 1.89460 A67 1.88399 0.00001 0.00027 -0.00022 0.00005 1.88404 A68 1.88800 0.00007 0.00004 0.00036 0.00040 1.88839 A69 1.92719 -0.00036 -0.00353 0.00016 -0.00337 1.92382 A70 1.97455 0.00001 0.00101 0.00074 0.00175 1.97631 A71 2.02202 0.00020 0.00007 -0.00062 -0.00055 2.02148 A72 1.84443 0.00015 0.00018 -0.00003 0.00015 1.84457 A73 1.82601 0.00005 0.00065 -0.00029 0.00036 1.82637 A74 1.85557 -0.00003 0.00169 0.00001 0.00171 1.85728 A75 1.97020 -0.00028 -0.00315 -0.00007 -0.00321 1.96699 A76 1.96445 -0.00008 0.00017 0.00065 0.00081 1.96525 A77 1.97044 0.00000 -0.00082 -0.00051 -0.00132 1.96912 A78 1.85020 0.00019 0.00137 0.00015 0.00151 1.85171 A79 1.84902 0.00014 0.00133 -0.00014 0.00121 1.85022 A80 1.84938 0.00008 0.00152 -0.00009 0.00143 1.85081 D1 -0.47315 0.00006 0.00948 0.00072 0.01017 -0.46297 D2 -2.51809 -0.00005 0.00555 -0.00066 0.00490 -2.51319 D3 1.84953 0.00003 -0.00329 0.00136 -0.00186 1.84768 D4 0.46852 -0.00006 -0.00886 -0.00068 -0.00948 0.45905 D5 2.60630 0.00009 -0.01060 0.00117 -0.00944 2.59686 D6 -1.75492 0.00005 0.00355 -0.00067 0.00296 -1.75196 D7 1.83824 0.00001 0.06076 -0.00044 0.06032 1.89856 D8 -1.00871 -0.00002 0.05675 -0.00002 0.05672 -0.95200 D9 -0.25280 -0.00003 0.05781 -0.00279 0.05493 -0.19787 D10 -3.09976 -0.00005 0.05380 -0.00237 0.05133 -3.04843 D11 -2.42324 -0.00007 0.05905 -0.00238 0.05678 -2.36646 D12 1.01300 -0.00009 0.05504 -0.00196 0.05318 1.06618 D13 -3.06361 0.00006 -0.01163 -0.00324 -0.01479 -3.07841 D14 -0.27112 0.00004 -0.00006 -0.00234 -0.00236 -0.27348 D15 -0.83733 -0.00005 -0.02008 -0.00192 -0.02207 -0.85940 D16 1.95516 -0.00006 -0.00851 -0.00102 -0.00964 1.94552 D17 1.13946 -0.00001 -0.01004 -0.00309 -0.01308 1.12638 D18 -2.35124 -0.00003 0.00153 -0.00219 -0.00064 -2.35188 D19 0.34881 -0.00002 -0.00713 -0.00088 -0.00800 0.34081 D20 -1.26490 0.00015 -0.01049 0.00085 -0.00966 -1.27456 D21 2.22484 -0.00004 -0.01475 0.00003 -0.01470 2.21014 D22 -0.34999 0.00004 0.00744 0.00096 0.00842 -0.34157 D23 1.27497 -0.00004 0.00638 0.00117 0.00754 1.28250 D24 -2.23291 0.00017 0.01458 0.00271 0.01734 -2.21557 D25 -3.10268 0.00000 0.01523 0.00023 0.01548 -3.08720 D26 -1.03963 -0.00005 0.01370 0.00078 0.01450 -1.02513 D27 1.10935 0.00008 0.01699 0.00092 0.01792 1.12727 D28 1.77441 0.00002 0.01612 0.00034 0.01641 1.79082 D29 -2.44572 -0.00003 0.01459 0.00089 0.01543 -2.43029 D30 -0.29674 0.00010 0.01788 0.00103 0.01886 -0.27789 D31 -0.64262 -0.00002 0.01136 -0.00082 0.01056 -0.63206 D32 1.42044 -0.00007 0.00982 -0.00027 0.00958 1.43002 D33 -2.71377 0.00006 0.01311 -0.00013 0.01301 -2.70077 D34 1.34237 0.00002 -0.00844 0.00031 -0.00812 1.33425 D35 -2.84707 0.00000 -0.00883 0.00092 -0.00789 -2.85495 D36 -0.75421 0.00005 -0.00732 0.00091 -0.00639 -0.76060 D37 2.85412 -0.00003 -0.01421 0.00002 -0.01423 2.83989 D38 -1.33531 -0.00005 -0.01460 0.00063 -0.01400 -1.34931 D39 0.75754 0.00000 -0.01309 0.00062 -0.01250 0.74504 D40 -1.06650 0.00001 -0.00637 0.00096 -0.00539 -1.07190 D41 1.02725 -0.00001 -0.00675 0.00158 -0.00516 1.02208 D42 3.12010 0.00004 -0.00525 0.00157 -0.00366 3.11644 D43 -2.26976 -0.00003 0.01148 0.00292 0.01443 -2.25533 D44 -0.24403 -0.00004 0.01038 0.00276 0.01316 -0.23086 D45 1.85624 0.00003 0.01270 0.00277 0.01550 1.87174 D46 0.59462 0.00004 0.01468 0.00258 0.01723 0.61185 D47 2.62035 0.00003 0.01358 0.00242 0.01597 2.63632 D48 -1.56257 0.00010 0.01590 0.00243 0.01831 -1.54427 D49 -2.70684 0.00012 0.01675 0.00223 0.01901 -2.68783 D50 -0.70260 0.00002 0.01515 0.00227 0.01743 -0.68516 D51 1.41180 0.00006 0.01532 0.00184 0.01719 1.42899 D52 0.71226 0.00007 0.01223 0.00276 0.01498 0.72724 D53 2.71650 -0.00002 0.01063 0.00280 0.01341 2.72991 D54 -1.45229 0.00001 0.01081 0.00237 0.01316 -1.43913 D55 1.04063 0.00002 0.00362 0.00200 0.00562 1.04625 D56 3.12727 -0.00001 0.00304 0.00165 0.00470 3.13197 D57 -1.08710 0.00003 0.00369 0.00203 0.00572 -1.08138 D58 -1.07255 0.00005 0.00375 0.00164 0.00539 -1.06716 D59 1.01409 0.00002 0.00318 0.00129 0.00447 1.01856 D60 3.08290 0.00006 0.00383 0.00167 0.00550 3.08840 D61 3.08568 0.00000 0.00383 0.00142 0.00524 3.09093 D62 -1.11087 -0.00003 0.00326 0.00107 0.00432 -1.10654 D63 0.95795 0.00001 0.00390 0.00145 0.00535 0.96330 D64 1.09226 0.00001 0.00220 0.00316 0.00536 1.09762 D65 -3.11258 -0.00001 0.00128 0.00292 0.00420 -3.10838 D66 -1.02059 -0.00004 -0.00074 0.00271 0.00197 -1.01862 D67 -1.03158 0.00003 0.00153 0.00272 0.00425 -1.02733 D68 1.04677 0.00001 0.00061 0.00248 0.00309 1.04985 D69 3.13876 -0.00002 -0.00141 0.00227 0.00085 3.13961 D70 -3.14000 0.00007 0.00282 0.00281 0.00562 -3.13438 D71 -1.06165 0.00004 0.00189 0.00257 0.00446 -1.05719 D72 1.03034 0.00002 -0.00013 0.00235 0.00223 1.03257 D73 -0.77511 -0.00002 0.00398 0.00163 0.00563 -0.76948 D74 -2.77605 -0.00001 0.00452 0.00131 0.00585 -2.77020 D75 1.34000 0.00004 0.00584 0.00178 0.00764 1.34764 D76 2.69801 -0.00008 -0.00785 0.00071 -0.00717 2.69084 D77 0.69707 -0.00007 -0.00732 0.00039 -0.00695 0.69012 D78 -1.47007 -0.00002 -0.00599 0.00085 -0.00516 -1.47522 D79 -0.13056 0.00010 -0.03438 0.00022 -0.03415 -0.16471 D80 -2.13844 0.00000 -0.03543 -0.00051 -0.03594 -2.17438 D81 1.98113 0.00004 -0.03371 0.00021 -0.03349 1.94764 D82 2.68250 0.00000 -0.02366 0.00094 -0.02273 2.65978 D83 0.67462 -0.00010 -0.02471 0.00021 -0.02451 0.65011 D84 -1.48899 -0.00006 -0.02299 0.00093 -0.02206 -1.51106 D85 -3.12389 -0.00007 -0.00202 0.00044 -0.00159 -3.12547 D86 -1.03581 -0.00007 -0.00106 0.00031 -0.00074 -1.03656 D87 1.07605 -0.00004 -0.00188 0.00065 -0.00122 1.07483 D88 -1.07156 0.00000 -0.00025 0.00078 0.00053 -1.07103 D89 1.01651 0.00000 0.00072 0.00065 0.00137 1.01788 D90 3.12837 0.00003 -0.00010 0.00099 0.00089 3.12926 D91 1.03448 0.00003 -0.00060 0.00114 0.00054 1.03502 D92 3.12255 0.00002 0.00037 0.00101 0.00138 3.12394 D93 -1.04877 0.00005 -0.00045 0.00136 0.00090 -1.04787 D94 -3.13138 0.00000 -0.00828 -0.00157 -0.00986 -3.14123 D95 -1.06148 -0.00002 -0.00854 -0.00167 -0.01022 -1.07169 D96 1.07028 -0.00007 -0.00980 -0.00194 -0.01175 1.05853 D97 -1.08357 -0.00002 -0.00764 -0.00100 -0.00864 -1.09221 D98 0.98633 -0.00004 -0.00790 -0.00110 -0.00900 0.97734 D99 3.11809 -0.00009 -0.00916 -0.00137 -0.01053 3.10756 D100 1.03409 0.00005 -0.00567 -0.00081 -0.00648 1.02761 D101 3.10399 0.00003 -0.00593 -0.00091 -0.00684 3.09715 D102 -1.04744 -0.00002 -0.00719 -0.00118 -0.00837 -1.05581 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.245119 0.001800 NO RMS Displacement 0.056684 0.001200 NO Predicted change in Energy=-1.570729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.629460 -0.350562 -0.030638 2 12 0 2.681200 -1.159272 0.526504 3 17 0 0.781278 -1.115374 -1.731085 4 17 0 0.111907 -1.152482 2.035841 5 8 0 -2.544877 -1.015213 -0.206321 6 6 0 -3.097105 -2.013364 0.710437 7 1 0 -3.549307 -2.808431 0.110845 8 1 0 -2.238601 -2.424757 1.244646 9 6 0 -4.089172 -1.387036 1.674500 10 1 0 -4.933664 -0.923289 1.154732 11 1 0 -4.488476 -2.161785 2.336935 12 1 0 -3.597618 -0.634279 2.297133 13 6 0 -3.308334 -0.807768 -1.429649 14 1 0 -4.371034 -0.800579 -1.165825 15 1 0 -3.041223 0.198576 -1.764399 16 6 0 -2.989896 -1.845545 -2.494736 17 1 0 -3.260592 -2.854849 -2.171362 18 1 0 -3.564572 -1.621253 -3.399571 19 1 0 -1.925632 -1.835460 -2.745323 20 8 0 -0.930177 1.633290 -0.274014 21 6 0 -1.709291 2.404835 0.685766 22 1 0 -2.588039 1.789569 0.901703 23 1 0 -2.055549 3.312831 0.182124 24 6 0 -0.059837 2.424270 -1.151072 25 1 0 0.764820 1.761678 -1.416906 26 1 0 0.348327 3.250113 -0.562798 27 6 0 -0.809757 2.901745 -2.381666 28 1 0 -0.131033 3.486295 -3.011060 29 1 0 -1.166858 2.053233 -2.972417 30 1 0 -1.661563 3.540699 -2.127573 31 6 0 -0.926882 2.715366 1.952070 32 1 0 -1.565461 3.279956 2.639833 33 1 0 -0.604461 1.797203 2.451045 34 1 0 -0.040066 3.319737 1.742792 35 6 0 2.858445 0.967792 0.590362 36 1 0 3.593009 1.265758 1.354292 37 1 0 3.219030 1.402017 -0.354585 38 1 0 1.941930 1.517802 0.855884 39 6 0 3.564287 -3.072393 0.665696 40 1 0 4.338614 -3.238989 -0.097421 41 1 0 4.051476 -3.243422 1.636857 42 1 0 2.837187 -3.887572 0.542827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.453244 0.000000 3 Cl 2.338084 2.950989 0.000000 4 Cl 2.337314 2.979834 3.826116 0.000000 5 O 2.035055 5.279173 3.660361 3.479172 0.000000 6 C 3.066493 5.843981 4.670040 3.577090 1.463457 7 H 3.819247 6.458461 5.001311 4.455589 2.079689 8 H 2.918556 5.130460 4.437243 2.787393 2.045953 9 C 3.993919 6.870787 5.949210 4.223109 2.461827 10 H 4.501033 7.644378 6.405108 5.127053 2.750858 11 H 4.876262 7.462369 6.738996 4.719415 3.400052 12 H 3.782721 6.544792 5.969315 3.754649 2.742382 13 C 3.056573 6.310675 4.112227 4.881240 1.456857 14 H 3.935803 7.261312 5.192778 5.520079 2.074022 15 H 3.020609 6.311744 4.042164 5.119513 2.036480 16 C 3.725374 6.462213 3.916385 5.534225 2.474739 17 H 4.216279 6.742281 4.422254 5.654411 2.785299 18 H 4.645347 7.391696 4.682540 6.578750 3.406451 19 H 3.354773 5.690781 2.979021 5.241904 2.739124 20 O 2.021220 4.634790 3.550674 3.765886 3.102646 21 C 3.044911 5.657264 4.943276 4.218290 3.631908 22 H 3.047204 6.049903 5.169387 4.151102 3.016022 23 H 3.936934 6.523427 5.596155 5.298411 4.372905 24 C 3.046233 4.813452 3.684151 4.793649 4.347186 25 H 2.885708 3.997662 2.894202 4.565094 4.486728 26 H 3.768835 5.106031 4.539804 5.117779 5.166305 27 C 4.017130 6.093939 4.369427 6.066349 4.804719 28 H 4.883934 6.481073 4.862715 6.859190 5.827244 29 H 3.836807 6.113116 3.921251 6.082310 4.354949 30 H 4.539194 6.927730 5.272921 6.519599 5.022728 31 C 3.663265 5.483002 5.581936 4.005790 4.603671 32 H 4.603062 6.496695 6.628049 4.777539 5.244839 33 H 3.282113 4.820806 5.281438 3.063694 4.328567 34 H 4.118681 5.380165 5.693210 4.484386 5.372608 35 C 3.780103 2.135391 3.747441 3.758782 5.810585 36 H 4.728611 2.719816 4.805743 4.293071 6.731418 37 H 4.241149 2.761482 3.764923 4.679083 6.252008 38 H 3.299810 2.796737 3.869513 3.445533 5.260787 39 C 5.047847 2.111693 4.161685 4.181182 6.504943 40 H 5.747107 2.731580 4.453452 5.173913 7.234603 41 H 5.749812 2.730242 5.154203 4.477881 7.202367 42 H 4.985674 2.732805 4.133101 4.139681 6.146404 6 7 8 9 10 6 C 0.000000 7 H 1.093677 0.000000 8 H 1.091629 1.775011 0.000000 9 C 1.518519 2.181017 2.164776 0.000000 10 H 2.181424 2.561232 3.086399 1.094709 0.000000 11 H 2.145562 2.501133 2.514794 1.094759 1.769087 12 H 2.161016 3.083687 2.482029 1.093591 1.781467 13 C 2.465370 2.536502 3.303156 3.252846 3.055171 14 H 2.571790 2.517259 3.604941 2.913903 2.390940 15 H 3.319731 3.580053 4.071907 3.929172 3.655303 16 C 3.211353 2.833573 3.857837 4.336031 4.236438 17 H 3.006592 2.300865 3.591456 4.199009 4.194401 18 H 4.155051 3.705758 4.896179 5.106492 4.806584 19 H 3.653256 3.426469 4.045377 4.941339 5.009066 20 O 4.354631 5.170769 4.526152 4.785220 4.960375 21 C 4.631104 5.558268 4.890550 4.584727 4.657566 22 H 3.841618 4.763518 4.242672 3.597421 3.595216 23 H 5.452734 6.301290 5.838012 5.334001 5.212890 24 C 5.690590 6.414827 5.830913 6.224585 6.346422 25 H 5.804394 6.467736 5.799192 6.559911 6.804050 26 H 6.418436 7.235420 6.493320 6.797062 6.947418 27 C 6.241102 6.806163 6.600254 6.752829 6.644066 28 H 7.272783 7.813735 7.582441 7.833945 7.737152 29 H 5.816053 6.230437 6.243768 6.478365 6.331024 30 H 6.400211 6.991820 6.876882 6.680691 6.434855 31 C 5.349057 6.385888 5.351815 5.187180 5.470819 32 H 5.838471 6.884758 5.911296 5.392755 5.587270 33 H 4.874773 5.946471 4.685164 4.783891 5.274798 34 H 6.233235 7.247929 6.170974 6.209158 6.503567 35 C 6.661102 7.453126 6.157707 7.415521 8.038138 36 H 7.478289 8.316120 6.902144 8.133619 8.805447 37 H 7.258971 7.984666 6.854741 8.081202 8.611127 38 H 6.154848 7.030296 5.759492 6.744065 7.302193 39 C 6.745197 7.140081 5.867548 7.901491 8.779122 40 H 7.579229 7.902408 6.761943 8.808917 9.638750 41 H 7.312558 7.764653 6.355242 8.349715 9.292374 42 H 6.225477 6.491414 5.328789 7.450357 8.339516 11 12 13 14 15 11 H 0.000000 12 H 1.768753 0.000000 13 C 4.172919 3.742017 0.000000 14 H 3.759787 3.552169 1.094982 0.000000 15 H 4.948412 4.183212 1.093679 1.767767 0.000000 16 C 5.068608 4.979808 1.520787 2.183003 2.171280 17 H 4.723640 5.001196 2.177833 2.542482 3.088227 18 H 5.835518 5.781665 2.146627 2.512670 2.501892 19 H 5.701228 5.446534 2.167721 3.089625 2.518741 20 O 5.820751 4.343720 3.598596 4.307963 2.955701 21 C 5.595020 3.924092 4.165662 4.559380 3.555971 22 H 4.613540 2.973468 3.563733 3.763324 3.137632 23 H 6.366613 4.736129 4.598546 4.909030 3.802511 24 C 7.267113 5.810399 4.590905 5.383892 3.770749 25 H 7.555263 6.210117 4.815890 5.745015 4.129165 26 H 7.816121 6.232029 5.530732 6.248529 4.716436 27 C 7.838208 6.493596 4.572714 5.279031 3.559155 28 H 8.915669 7.561299 5.570913 6.305536 4.564259 29 H 7.549088 6.395269 3.892477 4.655616 2.900397 30 H 7.774419 6.384103 4.701928 5.207004 3.633888 31 C 6.051419 4.297909 5.433215 5.826262 4.961533 32 H 6.184521 4.423612 6.025594 6.245402 5.574050 33 H 5.547267 3.859376 5.399684 5.832434 5.124781 34 H 7.084380 5.347683 6.146728 6.647883 5.572161 35 C 8.174473 6.867346 6.727721 7.647006 6.398646 36 H 8.833121 7.496946 7.725178 8.605040 7.407978 37 H 8.907896 7.592417 6.974625 7.944722 6.528906 38 H 7.555328 6.115165 6.180389 7.022515 5.782564 39 C 8.274614 7.739436 7.533387 8.454876 7.761273 40 H 9.219760 8.689199 8.133971 9.107432 8.310094 41 H 8.636598 8.108775 8.336826 9.206584 8.586167 42 H 7.737086 7.420796 7.151453 8.025427 7.521675 16 17 18 19 20 16 C 0.000000 17 H 1.093865 0.000000 18 H 1.095120 1.767105 0.000000 19 H 1.093414 1.775022 1.777653 0.000000 20 O 4.612629 5.401311 5.225055 4.373846 0.000000 21 C 5.460886 6.183364 6.028386 5.458871 1.457215 22 H 4.991126 5.609517 5.575687 5.184633 2.038440 23 H 5.886207 6.710537 6.280993 5.923827 2.072530 24 C 5.349953 6.257389 5.805616 4.916109 1.467097 25 H 5.317111 6.171342 5.841132 4.684296 2.048341 26 H 6.390763 7.272024 6.862089 5.983089 2.081366 27 C 5.225185 6.260127 5.392833 4.880423 2.462860 28 H 6.071919 7.121048 6.166618 5.622479 3.400541 29 H 4.330371 5.395801 4.408326 3.968531 2.741122 30 H 5.559758 6.592560 5.646696 5.417973 2.758409 31 C 6.695672 7.312742 7.375890 6.616119 2.475146 32 H 7.393482 7.978528 8.030735 7.436203 3.406699 33 H 6.589435 7.075540 7.394444 6.476416 2.749345 34 H 7.303306 7.988611 7.954837 7.090458 2.775591 35 C 7.185804 7.725433 7.992363 6.470889 3.942548 36 H 8.235888 8.739650 9.064492 7.541869 4.821376 37 H 7.326504 7.962857 8.026791 6.531802 4.156428 38 H 6.845558 7.439793 7.634404 6.258681 3.088528 39 C 7.379078 7.394268 8.333837 6.580598 6.574703 40 H 7.835551 7.886491 8.716744 6.944211 7.178472 41 H 8.282815 8.253476 9.273685 7.543983 7.228458 42 H 6.881247 6.753980 7.852466 6.140647 6.733512 21 22 23 24 25 21 C 0.000000 22 H 1.094248 0.000000 23 H 1.094535 1.766824 0.000000 24 C 2.468816 3.317911 2.559262 0.000000 25 H 3.310001 4.076566 3.594086 1.090759 0.000000 26 H 2.550921 3.591684 2.517431 1.093015 1.765901 27 C 3.234999 3.896118 2.879932 1.518131 2.170209 28 H 4.162568 4.921938 3.732328 2.143017 2.513600 29 H 3.714856 4.134982 3.511052 2.163437 2.497198 30 H 3.034360 3.619576 2.354113 2.183001 3.091488 31 C 1.520566 2.172514 2.182559 3.235119 3.888621 32 H 2.145904 2.507592 2.506313 4.167741 4.918589 33 H 2.169349 2.516962 3.090435 3.696630 4.103320 34 H 2.177306 3.088853 2.549099 3.029307 3.613735 35 C 4.789406 5.516923 5.460147 3.697335 3.007099 36 H 5.464321 6.219692 6.121331 4.578459 3.990504 37 H 5.135788 5.954033 5.635641 3.525672 2.698338 38 H 3.761274 4.538345 4.433500 2.976009 2.571116 39 C 7.603359 7.845094 8.519829 6.829951 5.961752 40 H 8.309230 8.617609 9.159139 7.247694 6.286471 41 H 8.123658 8.363887 9.077250 7.536456 6.721502 42 H 7.764360 7.860776 8.712909 7.148524 6.328450 26 27 28 29 30 26 H 0.000000 27 C 2.184216 0.000000 28 H 2.505905 1.094760 0.000000 29 H 3.087810 1.093837 1.768641 0.000000 30 H 2.563712 1.094715 1.768058 1.780744 0.000000 31 C 2.869960 4.339323 5.085309 4.974593 4.226633 32 H 3.730995 5.092111 5.833760 5.758566 4.775499 33 H 3.478793 4.961578 5.736877 5.458551 5.012084 34 H 2.339111 4.216432 4.757639 5.010677 4.202119 35 C 3.583219 5.101845 5.315080 5.484035 5.868347 36 H 4.259209 6.001515 6.152688 6.480498 6.701438 37 H 3.420490 4.752827 4.756469 5.149091 5.615838 38 H 2.748296 4.468647 4.808887 4.960558 5.096890 39 C 7.199006 8.006809 8.377966 7.867124 8.879462 40 H 7.632000 8.332593 8.584666 8.159868 9.278352 41 H 7.792162 8.805861 9.186163 8.748198 9.635043 42 H 7.639593 8.243039 8.707144 7.980130 9.085648 31 32 33 34 35 31 C 0.000000 32 H 1.095246 0.000000 33 H 1.093597 1.776997 0.000000 34 H 1.093391 1.770055 1.771518 0.000000 35 C 4.385996 5.396052 4.017684 3.906547 0.000000 36 H 4.784152 5.685018 4.370819 4.191539 1.100889 37 H 4.922817 5.948492 4.758867 4.324159 1.100680 38 H 3.296341 4.311549 3.017733 2.821681 1.101369 39 C 7.437978 8.400231 6.654239 7.416929 4.102071 40 H 8.208545 9.211260 7.502793 8.097908 4.512312 41 H 7.771136 8.666626 6.910033 7.734791 4.500311 42 H 7.730005 8.669153 6.913965 7.852631 4.855644 36 37 38 39 40 36 H 0.000000 37 H 1.754619 0.000000 38 H 1.742986 1.763413 0.000000 39 C 4.392555 4.602230 4.872177 0.000000 40 H 4.791257 4.781061 5.411095 1.099856 0.000000 41 H 4.541226 5.122393 5.265867 1.099890 1.757893 42 H 5.271295 5.378746 5.487947 1.099222 1.756378 41 42 41 H 0.000000 42 H 1.756795 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3365247 0.2545358 0.2225181 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 981.0194955790 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8784 LenP2D= 23766. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.12D-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= 0.004019 0.012801 -0.009270 Rot= 0.999998 -0.001548 -0.001093 -0.000547 Ang= -0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973184897 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8784 LenP2D= 23766. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000240610 0.000098561 0.000088639 2 12 0.000122575 0.000002386 0.000095640 3 17 0.000103277 -0.000003493 0.000033584 4 17 0.000098853 0.000079813 0.000031964 5 8 0.000169825 0.000273426 0.000006936 6 6 0.000078987 -0.000296281 -0.000059893 7 1 -0.000025094 0.000017345 -0.000056214 8 1 -0.000064440 0.000000541 0.000017424 9 6 -0.000051549 0.000055334 0.000004099 10 1 0.000013703 -0.000019286 0.000012732 11 1 0.000003768 0.000024542 0.000015138 12 1 -0.000003422 0.000011438 0.000037470 13 6 0.000010786 -0.000125618 0.000002389 14 1 0.000020102 0.000054414 0.000050819 15 1 -0.000042759 0.000047816 0.000006263 16 6 0.000006838 -0.000068205 -0.000000317 17 1 -0.000018041 0.000020497 -0.000004719 18 1 -0.000026751 0.000002565 0.000012077 19 1 -0.000015875 0.000105366 0.000031481 20 8 0.000135127 -0.000247122 -0.000307716 21 6 -0.000045163 -0.000031051 0.000037526 22 1 0.000000986 -0.000010586 -0.000033647 23 1 0.000004662 0.000023246 -0.000020547 24 6 0.000055874 0.000058855 0.000116897 25 1 -0.000102422 -0.000046293 -0.000022166 26 1 -0.000028156 0.000007467 -0.000007574 27 6 0.000047150 0.000010279 0.000071168 28 1 -0.000018788 -0.000002602 -0.000020558 29 1 -0.000013610 -0.000054485 -0.000007635 30 1 -0.000048474 -0.000017751 -0.000023463 31 6 0.000015849 -0.000038201 -0.000022334 32 1 0.000007150 0.000011423 0.000001950 33 1 -0.000031902 -0.000003279 0.000000890 34 1 0.000003203 0.000019820 -0.000017454 35 6 -0.000117346 0.000027458 -0.000151218 36 1 0.000016892 -0.000067756 0.000020309 37 1 0.000001377 0.000005059 0.000029762 38 1 -0.000000409 0.000096855 0.000048309 39 6 0.000015021 -0.000120073 0.000019382 40 1 -0.000017525 0.000055964 -0.000008029 41 1 -0.000018639 0.000012660 -0.000017998 42 1 -0.000001030 0.000028950 -0.000011361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307716 RMS 0.000074602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289561 RMS 0.000062914 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 16 17 18 19 20 21 22 23 DE= 1.83D-05 DEPred=-1.57D-05 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.84D-01 DXMaxT set to 3.94D-01 ITU= -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00128 0.00354 0.00469 0.00510 0.00519 Eigenvalues --- 0.00544 0.00604 0.00745 0.00776 0.00892 Eigenvalues --- 0.00899 0.01053 0.01138 0.01417 0.01541 Eigenvalues --- 0.01660 0.01972 0.03999 0.04247 0.04336 Eigenvalues --- 0.04433 0.04604 0.04778 0.05156 0.05321 Eigenvalues --- 0.05331 0.05375 0.05440 0.05491 0.05511 Eigenvalues --- 0.05517 0.05544 0.05559 0.05691 0.05799 Eigenvalues --- 0.05816 0.05851 0.05879 0.06141 0.07484 Eigenvalues --- 0.08845 0.09006 0.09443 0.09550 0.09596 Eigenvalues --- 0.09671 0.09733 0.10631 0.11113 0.11846 Eigenvalues --- 0.12637 0.12854 0.12882 0.13008 0.13161 Eigenvalues --- 0.14185 0.14610 0.15066 0.15842 0.15890 Eigenvalues --- 0.15937 0.15993 0.15998 0.16002 0.16003 Eigenvalues --- 0.16007 0.16015 0.16020 0.16022 0.16032 Eigenvalues --- 0.16042 0.16077 0.16129 0.16150 0.16313 Eigenvalues --- 0.16526 0.17116 0.18705 0.21969 0.22098 Eigenvalues --- 0.22474 0.22765 0.23124 0.23926 0.24949 Eigenvalues --- 0.25582 0.30313 0.30360 0.30607 0.30846 Eigenvalues --- 0.34188 0.34195 0.34200 0.34248 0.34263 Eigenvalues --- 0.34264 0.34271 0.34286 0.34324 0.34358 Eigenvalues --- 0.34364 0.34375 0.34387 0.34401 0.34416 Eigenvalues --- 0.34434 0.34460 0.34504 0.34613 0.34902 Eigenvalues --- 0.36144 0.36536 0.36728 0.37038 0.37228 Eigenvalues --- 0.37231 0.37324 0.37425 0.37760 0.41640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.23032336D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02048 0.46102 -2.04353 0.34273 0.21930 Iteration 1 RMS(Cart)= 0.07778660 RMS(Int)= 0.00121896 Iteration 2 RMS(Cart)= 0.00246137 RMS(Int)= 0.00001867 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00001864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41834 0.00006 -0.00051 0.00090 0.00040 4.41874 R2 4.41688 0.00008 0.00003 0.00052 0.00057 4.41745 R3 3.84570 -0.00008 0.00182 -0.00143 0.00039 3.84609 R4 3.81955 -0.00029 0.00054 -0.00087 -0.00033 3.81922 R5 5.57656 -0.00003 -0.01270 0.00009 -0.01262 5.56394 R6 5.63107 -0.00003 -0.00372 -0.00005 -0.00378 5.62729 R7 4.03530 0.00003 0.00116 -0.00008 0.00107 4.03638 R8 3.99052 0.00002 -0.00017 -0.00008 -0.00025 3.99027 R9 2.76553 0.00013 0.00098 0.00019 0.00117 2.76670 R10 2.75306 -0.00002 -0.00170 -0.00041 -0.00211 2.75095 R11 2.06675 0.00003 0.00006 -0.00003 0.00003 2.06678 R12 2.06288 -0.00005 -0.00023 -0.00006 -0.00028 2.06260 R13 2.86959 0.00009 -0.00025 -0.00010 -0.00035 2.86923 R14 2.06870 -0.00002 0.00014 0.00010 0.00024 2.06894 R15 2.06879 -0.00001 0.00001 -0.00009 -0.00008 2.06872 R16 2.06659 0.00002 -0.00026 -0.00005 -0.00031 2.06628 R17 2.06922 -0.00001 0.00019 -0.00005 0.00015 2.06937 R18 2.06675 0.00004 -0.00012 0.00010 -0.00002 2.06674 R19 2.87387 -0.00009 -0.00002 0.00015 0.00013 2.87400 R20 2.06710 -0.00002 -0.00010 0.00016 0.00006 2.06717 R21 2.06948 0.00001 -0.00010 0.00006 -0.00004 2.06943 R22 2.06625 -0.00002 0.00014 0.00014 0.00027 2.06652 R23 2.75374 -0.00002 0.00043 0.00053 0.00096 2.75470 R24 2.77241 -0.00015 -0.00067 0.00029 -0.00037 2.77204 R25 2.06783 0.00000 0.00000 -0.00005 -0.00005 2.06778 R26 2.06837 0.00002 -0.00017 0.00001 -0.00016 2.06821 R27 2.87345 -0.00002 -0.00007 0.00019 0.00012 2.87358 R28 2.06124 -0.00004 0.00014 0.00001 0.00015 2.06138 R29 2.06550 -0.00001 -0.00018 0.00006 -0.00012 2.06538 R30 2.86885 -0.00004 0.00001 0.00032 0.00032 2.86918 R31 2.06880 0.00000 0.00004 -0.00004 0.00000 2.06880 R32 2.06705 0.00004 0.00011 0.00002 0.00013 2.06719 R33 2.06871 0.00002 0.00002 -0.00010 -0.00008 2.06863 R34 2.06971 0.00000 0.00001 0.00005 0.00006 2.06977 R35 2.06660 0.00000 -0.00003 -0.00001 -0.00004 2.06656 R36 2.06621 0.00002 0.00006 -0.00015 -0.00009 2.06612 R37 2.08038 0.00001 -0.00015 0.00013 -0.00002 2.08035 R38 2.07998 -0.00003 0.00001 -0.00014 -0.00012 2.07986 R39 2.08128 0.00006 0.00055 -0.00033 0.00022 2.08150 R40 2.07843 -0.00001 0.00014 -0.00006 0.00008 2.07851 R41 2.07849 -0.00003 0.00018 -0.00013 0.00006 2.07855 R42 2.07723 -0.00001 0.00006 -0.00024 -0.00018 2.07705 A1 1.91707 -0.00008 -0.00309 -0.00015 -0.00327 1.91380 A2 1.98044 0.00014 0.00647 -0.00046 0.00605 1.98649 A3 1.89997 -0.00007 0.00740 -0.00044 0.00693 1.90690 A4 1.83673 0.00013 -0.00512 0.00051 -0.00455 1.83219 A5 2.08335 0.00013 0.01017 0.00139 0.01148 2.09482 A6 1.74176 -0.00024 -0.01679 -0.00093 -0.01769 1.72408 A7 1.40234 -0.00001 0.00053 0.00018 0.00071 1.40305 A8 1.63233 0.00000 -0.00140 -0.00025 -0.00168 1.63066 A9 1.91043 -0.00006 0.00610 -0.00137 0.00472 1.91515 A10 1.62497 -0.00006 -0.00683 -0.00070 -0.00750 1.61747 A11 1.90631 0.00001 0.00940 0.00050 0.00999 1.91629 A12 2.61744 0.00008 -0.00542 0.00119 -0.00424 2.61320 A13 1.40701 0.00006 -0.00255 -0.00029 -0.00289 1.40412 A14 1.39636 0.00006 -0.00439 -0.00021 -0.00464 1.39172 A15 2.12215 0.00016 -0.00611 0.00014 -0.00593 2.11622 A16 2.11674 0.00006 0.00587 -0.00021 0.00571 2.12245 A17 2.01019 -0.00021 -0.00027 0.00028 0.00006 2.01025 A18 1.88432 -0.00002 -0.00023 -0.00031 -0.00054 1.88378 A19 1.84090 0.00007 0.00204 -0.00005 0.00199 1.84289 A20 1.94219 -0.00007 -0.00250 0.00016 -0.00234 1.93985 A21 1.89599 0.00001 0.00115 0.00006 0.00122 1.89721 A22 1.95819 0.00004 0.00126 0.00039 0.00165 1.95984 A23 1.93751 -0.00002 -0.00159 -0.00028 -0.00186 1.93564 A24 1.95765 -0.00001 -0.00172 0.00087 -0.00085 1.95680 A25 1.90769 0.00002 0.00129 -0.00054 0.00074 1.90843 A26 1.93020 0.00003 -0.00192 -0.00030 -0.00222 1.92798 A27 1.88149 -0.00001 0.00045 -0.00006 0.00039 1.88188 A28 1.90231 0.00000 0.00160 0.00007 0.00167 1.90398 A29 1.88238 -0.00003 0.00044 -0.00007 0.00037 1.88275 A30 1.88306 -0.00011 0.00006 0.00047 0.00053 1.88359 A31 1.83387 -0.00002 -0.00043 0.00004 -0.00039 1.83348 A32 1.96188 0.00014 0.00002 -0.00094 -0.00091 1.96097 A33 1.88046 -0.00002 0.00024 0.00033 0.00057 1.88103 A34 1.95675 0.00005 -0.00044 0.00039 -0.00005 1.95670 A35 1.94164 -0.00005 0.00055 -0.00026 0.00029 1.94193 A36 1.95065 0.00003 -0.00093 0.00077 -0.00016 1.95049 A37 1.90606 -0.00002 0.00094 -0.00022 0.00072 1.90678 A38 1.93694 -0.00013 0.00079 -0.00029 0.00050 1.93744 A39 1.87903 0.00000 0.00041 -0.00002 0.00038 1.87941 A40 1.89350 0.00008 -0.00223 0.00017 -0.00205 1.89145 A41 1.89602 0.00005 0.00106 -0.00044 0.00062 1.89665 A42 2.11755 -0.00008 -0.00302 -0.00170 -0.00469 2.11286 A43 2.10936 0.00008 -0.00288 0.00174 -0.00116 2.10820 A44 2.01028 0.00000 0.00093 -0.00016 0.00076 2.01103 A45 1.83551 0.00000 -0.00077 -0.00028 -0.00106 1.83446 A46 1.88105 0.00000 -0.00079 0.00067 -0.00012 1.88093 A47 1.96224 -0.00004 0.00156 0.00008 0.00164 1.96388 A48 1.87885 0.00000 0.00083 -0.00022 0.00061 1.87946 A49 1.94304 0.00002 -0.00076 0.00010 -0.00066 1.94238 A50 1.95688 0.00002 -0.00013 -0.00034 -0.00047 1.95641 A51 1.84076 0.00001 -0.00219 0.00038 -0.00181 1.83895 A52 1.88298 0.00005 0.00146 -0.00003 0.00143 1.88441 A53 1.94026 -0.00013 0.00144 0.00006 0.00150 1.94176 A54 1.88370 0.00002 0.00016 -0.00035 -0.00019 1.88351 A55 1.94654 0.00000 -0.00138 -0.00008 -0.00145 1.94509 A56 1.96395 0.00005 0.00040 0.00002 0.00042 1.96437 A57 1.90467 0.00004 -0.00096 0.00050 -0.00046 1.90422 A58 1.93379 -0.00005 0.00057 0.00002 0.00058 1.93437 A59 1.96037 0.00004 0.00214 -0.00045 0.00169 1.96206 A60 1.88189 0.00000 0.00000 0.00004 0.00004 1.88193 A61 1.87989 -0.00002 -0.00084 -0.00010 -0.00093 1.87896 A62 1.90085 -0.00001 -0.00102 0.00000 -0.00102 1.89984 A63 1.90521 0.00002 -0.00102 0.00005 -0.00098 1.90423 A64 1.93930 -0.00002 0.00002 0.00064 0.00066 1.93996 A65 1.95069 -0.00001 0.00127 -0.00037 0.00090 1.95159 A66 1.89460 0.00000 -0.00076 0.00001 -0.00075 1.89385 A67 1.88404 -0.00001 -0.00044 0.00005 -0.00039 1.88365 A68 1.88839 0.00002 0.00088 -0.00039 0.00049 1.88888 A69 1.92382 -0.00015 0.00046 -0.00184 -0.00137 1.92245 A70 1.97631 0.00002 -0.00042 0.00063 0.00022 1.97652 A71 2.02148 0.00013 0.00129 0.00062 0.00190 2.02338 A72 1.84457 0.00004 0.00060 -0.00007 0.00055 1.84512 A73 1.82637 0.00000 -0.00115 0.00022 -0.00094 1.82543 A74 1.85728 -0.00004 -0.00090 0.00039 -0.00051 1.85676 A75 1.96699 -0.00007 -0.00008 -0.00169 -0.00177 1.96522 A76 1.96525 0.00002 -0.00154 0.00008 -0.00145 1.96381 A77 1.96912 -0.00002 0.00280 0.00047 0.00328 1.97240 A78 1.85171 0.00003 -0.00053 0.00028 -0.00024 1.85147 A79 1.85022 0.00004 -0.00046 0.00041 -0.00004 1.85018 A80 1.85081 0.00001 -0.00036 0.00056 0.00021 1.85102 D1 -0.46297 0.00006 -0.01325 -0.00063 -0.01389 -0.47686 D2 -2.51319 -0.00014 -0.00885 -0.00089 -0.00975 -2.52294 D3 1.84768 0.00012 0.00371 0.00073 0.00441 1.85209 D4 0.45905 -0.00006 0.01248 0.00063 0.01311 0.47216 D5 2.59686 0.00014 0.01554 0.00030 0.01583 2.61269 D6 -1.75196 -0.00001 -0.00401 0.00021 -0.00385 -1.75582 D7 1.89856 -0.00008 -0.07979 -0.00343 -0.08323 1.81533 D8 -0.95200 -0.00007 -0.07825 -0.00436 -0.08259 -1.03459 D9 -0.19787 -0.00015 -0.07633 -0.00333 -0.07962 -0.27750 D10 -3.04843 -0.00015 -0.07479 -0.00426 -0.07899 -3.12741 D11 -2.36646 -0.00024 -0.07808 -0.00465 -0.08280 -2.44926 D12 1.06618 -0.00023 -0.07654 -0.00558 -0.08216 0.98401 D13 -3.07841 0.00000 0.01439 -0.00131 0.01306 -3.06535 D14 -0.27348 0.00002 -0.00258 -0.00177 -0.00435 -0.27783 D15 -0.85940 -0.00006 0.02591 -0.00076 0.02517 -0.83423 D16 1.94552 -0.00004 0.00894 -0.00123 0.00776 1.95329 D17 1.12638 -0.00001 0.01244 -0.00017 0.01223 1.13861 D18 -2.35188 0.00000 -0.00453 -0.00063 -0.00518 -2.35706 D19 0.34081 -0.00003 0.01003 0.00050 0.01053 0.35134 D20 -1.27456 0.00004 0.01670 0.00116 0.01783 -1.25673 D21 2.21014 -0.00001 0.01987 0.00119 0.02106 2.23120 D22 -0.34157 0.00003 -0.01014 -0.00053 -0.01067 -0.35224 D23 1.28250 0.00004 -0.01040 -0.00065 -0.01108 1.27142 D24 -2.21557 0.00010 -0.01617 0.00090 -0.01524 -2.23082 D25 -3.08720 0.00001 -0.01745 0.00163 -0.01581 -3.10301 D26 -1.02513 -0.00003 -0.01661 0.00070 -0.01591 -1.04104 D27 1.12727 0.00004 -0.01715 0.00230 -0.01485 1.11242 D28 1.79082 0.00002 -0.01755 0.00150 -0.01605 1.77477 D29 -2.43029 -0.00001 -0.01672 0.00057 -0.01615 -2.44644 D30 -0.27789 0.00005 -0.01726 0.00217 -0.01509 -0.29298 D31 -0.63206 0.00000 -0.01531 -0.00052 -0.01582 -0.64788 D32 1.43002 -0.00004 -0.01447 -0.00145 -0.01593 1.41409 D33 -2.70077 0.00002 -0.01502 0.00015 -0.01486 -2.71563 D34 1.33425 0.00001 0.01255 0.00079 0.01338 1.34763 D35 -2.85495 0.00001 0.01072 0.00000 0.01075 -2.84420 D36 -0.76060 0.00003 0.01117 0.00113 0.01234 -0.74825 D37 2.83989 -0.00002 0.01839 0.00071 0.01907 2.85896 D38 -1.34931 -0.00002 0.01656 -0.00008 0.01645 -1.33287 D39 0.74504 0.00000 0.01701 0.00105 0.01804 0.76308 D40 -1.07190 0.00000 0.01228 0.00273 0.01500 -1.05689 D41 1.02208 0.00001 0.01045 0.00194 0.01238 1.03446 D42 3.11644 0.00002 0.01090 0.00308 0.01397 3.13041 D43 -2.25533 -0.00004 -0.01805 -0.00216 -0.02021 -2.27554 D44 -0.23086 -0.00001 -0.01582 -0.00226 -0.01808 -0.24894 D45 1.87174 -0.00002 -0.01786 -0.00254 -0.02039 1.85134 D46 0.61185 -0.00001 -0.01847 -0.00136 -0.01983 0.59202 D47 2.63632 0.00003 -0.01624 -0.00146 -0.01770 2.61862 D48 -1.54427 0.00001 -0.01827 -0.00174 -0.02002 -1.56428 D49 -2.68783 0.00005 -0.01162 0.00163 -0.00997 -2.69780 D50 -0.68516 -0.00003 -0.01153 0.00224 -0.00927 -0.69443 D51 1.42899 -0.00003 -0.01112 0.00142 -0.00968 1.41931 D52 0.72724 0.00000 -0.00911 0.00078 -0.00835 0.71889 D53 2.72991 -0.00008 -0.00902 0.00139 -0.00764 2.72226 D54 -1.43913 -0.00007 -0.00860 0.00057 -0.00805 -1.44718 D55 1.04625 -0.00002 -0.00205 0.00042 -0.00163 1.04462 D56 3.13197 -0.00003 -0.00172 0.00053 -0.00118 3.13079 D57 -1.08138 -0.00003 -0.00154 -0.00007 -0.00160 -1.08298 D58 -1.06716 0.00003 -0.00086 0.00044 -0.00042 -1.06758 D59 1.01856 0.00003 -0.00053 0.00055 0.00003 1.01858 D60 3.08840 0.00002 -0.00035 -0.00005 -0.00039 3.08800 D61 3.09093 0.00001 -0.00209 0.00029 -0.00181 3.08912 D62 -1.10654 0.00001 -0.00176 0.00040 -0.00136 -1.10790 D63 0.96330 0.00000 -0.00158 -0.00020 -0.00178 0.96152 D64 1.09762 -0.00002 0.00195 0.00092 0.00288 1.10050 D65 -3.10838 -0.00001 0.00249 0.00123 0.00372 -3.10466 D66 -1.01862 -0.00004 0.00489 0.00037 0.00527 -1.01336 D67 -1.02733 -0.00001 0.00219 0.00070 0.00289 -1.02444 D68 1.04985 0.00000 0.00272 0.00101 0.00374 1.05359 D69 3.13961 -0.00004 0.00513 0.00015 0.00528 -3.13830 D70 -3.13438 0.00002 0.00179 0.00019 0.00198 -3.13239 D71 -1.05719 0.00002 0.00233 0.00050 0.00283 -1.05437 D72 1.03257 -0.00001 0.00473 -0.00036 0.00437 1.03694 D73 -0.76948 -0.00001 -0.01050 -0.00071 -0.01118 -0.78066 D74 -2.77020 0.00000 -0.01073 -0.00062 -0.01132 -2.78153 D75 1.34764 -0.00001 -0.01104 -0.00072 -0.01174 1.33590 D76 2.69084 -0.00004 0.00626 -0.00064 0.00559 2.69644 D77 0.69012 -0.00003 0.00603 -0.00055 0.00545 0.69557 D78 -1.47522 -0.00004 0.00572 -0.00066 0.00504 -1.47019 D79 -0.16471 0.00003 0.04446 -0.00140 0.04310 -0.12161 D80 -2.17438 -0.00002 0.04468 -0.00117 0.04355 -2.13083 D81 1.94764 -0.00003 0.04224 -0.00122 0.04106 1.98870 D82 2.65978 0.00003 0.02786 -0.00214 0.02568 2.68545 D83 0.65011 -0.00002 0.02808 -0.00192 0.02612 0.67623 D84 -1.51106 -0.00003 0.02564 -0.00197 0.02363 -1.48742 D85 -3.12547 0.00000 0.00030 -0.00012 0.00018 -3.12529 D86 -1.03656 -0.00001 -0.00129 0.00033 -0.00096 -1.03752 D87 1.07483 0.00000 0.00073 0.00002 0.00075 1.07557 D88 -1.07103 -0.00002 -0.00016 -0.00035 -0.00052 -1.07155 D89 1.01788 -0.00002 -0.00175 0.00009 -0.00166 1.01622 D90 3.12926 -0.00001 0.00027 -0.00022 0.00005 3.12931 D91 1.03502 0.00001 0.00028 -0.00080 -0.00052 1.03450 D92 3.12394 0.00000 -0.00131 -0.00036 -0.00166 3.12227 D93 -1.04787 0.00001 0.00071 -0.00067 0.00004 -1.04782 D94 -3.14123 0.00003 0.00902 -0.00141 0.00761 -3.13362 D95 -1.07169 0.00003 0.00876 -0.00104 0.00772 -1.06397 D96 1.05853 0.00000 0.00936 -0.00134 0.00802 1.06656 D97 -1.09221 -0.00004 0.00632 -0.00094 0.00538 -1.08682 D98 0.97734 -0.00004 0.00606 -0.00057 0.00549 0.98283 D99 3.10756 -0.00007 0.00667 -0.00087 0.00579 3.11336 D100 1.02761 0.00002 0.00582 -0.00143 0.00438 1.03199 D101 3.09715 0.00002 0.00556 -0.00107 0.00449 3.10164 D102 -1.05581 -0.00001 0.00616 -0.00137 0.00480 -1.05102 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.370858 0.001800 NO RMS Displacement 0.078190 0.001200 NO Predicted change in Energy=-2.023552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.622698 -0.368185 -0.023693 2 12 0 2.671925 -1.168132 0.574372 3 17 0 0.797372 -1.176982 -1.696078 4 17 0 0.091316 -1.150540 2.060186 5 8 0 -2.545828 -1.011660 -0.196338 6 6 0 -3.077064 -2.060438 0.676228 7 1 0 -3.564850 -2.808623 0.045001 8 1 0 -2.206171 -2.516618 1.150328 9 6 0 -4.019473 -1.482007 1.716718 10 1 0 -4.874587 -0.972708 1.260579 11 1 0 -4.407018 -2.290783 2.344493 12 1 0 -3.488644 -0.779182 2.364669 13 6 0 -3.339704 -0.733404 -1.384407 14 1 0 -4.395755 -0.748224 -1.095104 15 1 0 -3.084155 0.292910 -1.662772 16 6 0 -3.043149 -1.702569 -2.518328 17 1 0 -3.304561 -2.730761 -2.251685 18 1 0 -3.637458 -1.425003 -3.395249 19 1 0 -1.984282 -1.675599 -2.790251 20 8 0 -0.931793 1.608440 -0.310102 21 6 0 -1.705859 2.394414 0.642802 22 1 0 -2.584463 1.782945 0.869689 23 1 0 -2.052250 3.296270 0.128516 24 6 0 -0.057787 2.384460 -1.196501 25 1 0 0.747645 1.704078 -1.476294 26 1 0 0.377803 3.198831 -0.612033 27 6 0 -0.812830 2.882176 -2.416104 28 1 0 -0.127586 3.448013 -3.055452 29 1 0 -1.201967 2.044029 -3.001525 30 1 0 -1.643230 3.544504 -2.151416 31 6 0 -0.919962 2.720811 1.903020 32 1 0 -1.556929 3.295460 2.583963 33 1 0 -0.598311 1.809381 2.414632 34 1 0 -0.032923 3.321515 1.684577 35 6 0 2.821142 0.962335 0.608583 36 1 0 3.532714 1.280189 1.386119 37 1 0 3.200060 1.386444 -0.333705 38 1 0 1.892616 1.506514 0.843047 39 6 0 3.586108 -3.063289 0.751388 40 1 0 4.380359 -3.220624 0.006947 41 1 0 4.055719 -3.214272 1.734493 42 1 0 2.879481 -3.895023 0.621088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.442693 0.000000 3 Cl 2.338295 2.944312 0.000000 4 Cl 2.337615 2.977834 3.822137 0.000000 5 O 2.035263 5.276687 3.667906 3.473573 0.000000 6 C 3.062274 5.818716 4.628130 3.575176 1.464076 7 H 3.823182 6.470611 4.972182 4.491966 2.079838 8 H 2.915729 5.093718 4.349474 2.823554 2.047871 9 C 3.975891 6.795460 5.911194 4.138408 2.460211 10 H 4.482562 7.580166 6.399583 5.033010 2.747225 11 H 4.860633 7.382757 6.682247 4.649300 3.399412 12 H 3.753243 6.427212 5.917587 3.612025 2.738924 13 C 3.060564 6.337625 4.172445 4.879664 1.455738 14 H 3.940597 7.274308 5.245337 5.500137 2.073501 15 H 3.030247 6.346015 4.150655 5.101723 2.035222 16 C 3.723220 6.520160 3.962567 5.576055 2.473120 17 H 4.211663 6.793143 4.421400 5.711507 2.784859 18 H 4.644678 7.458699 4.755671 6.613687 3.405223 19 H 3.349193 5.767017 3.030418 5.301937 2.735788 20 O 2.021043 4.634482 3.559426 3.778490 3.079444 21 C 3.041284 5.644591 4.948878 4.219658 3.607083 22 H 3.045327 6.035369 5.175049 4.145167 2.991275 23 H 3.936371 6.515175 5.608874 5.300975 4.348265 24 C 3.044940 4.817492 3.696585 4.808790 4.327159 25 H 2.877875 4.019660 2.889858 4.591982 4.456510 26 H 3.751100 5.073551 4.527575 5.112715 5.142826 27 C 4.040374 6.123026 4.425827 6.092408 4.805476 28 H 4.898987 6.505512 4.908566 6.882177 5.823325 29 H 3.875799 6.173496 4.009546 6.123623 4.360307 30 H 4.569226 6.946900 5.334444 6.541382 5.039410 31 C 3.652736 5.458097 5.576336 4.004340 4.580620 32 H 4.592924 6.468795 6.623007 4.770531 5.221042 33 H 3.269223 4.790259 5.269178 3.059796 4.309091 34 H 4.108517 5.357769 5.688119 4.489520 5.350602 35 C 3.745676 2.135960 3.739491 3.744775 5.774853 36 H 4.687447 2.719222 4.797888 4.266853 6.686211 37 H 4.217619 2.762135 3.768306 4.672397 6.227761 38 H 3.254618 2.798792 3.853293 3.433081 5.207812 39 C 5.057507 2.111560 4.162367 4.193463 6.535136 40 H 5.759160 2.730099 4.462574 5.186225 7.272751 41 H 5.751436 2.729003 5.151330 4.481245 7.222190 42 H 5.011944 2.735178 4.134270 4.168580 6.198060 6 7 8 9 10 6 C 0.000000 7 H 1.093693 0.000000 8 H 1.091479 1.775676 0.000000 9 C 1.518334 2.182025 2.163165 0.000000 10 H 2.180759 2.561957 3.084844 1.094837 0.000000 11 H 2.145912 2.503011 2.514111 1.094719 1.769410 12 H 2.159131 3.083067 2.477508 1.093427 1.782501 13 C 2.464998 2.529908 3.299945 3.261820 3.067423 14 H 2.568748 2.497096 3.600481 2.930251 2.414315 15 H 3.318014 3.573103 4.071589 3.930153 3.654233 16 C 3.214718 2.840103 3.849967 4.351721 4.262276 17 H 3.012269 2.312700 3.581342 4.221222 4.229862 18 H 4.158696 3.708773 4.889017 5.126539 4.838574 19 H 3.654963 3.438109 4.035433 4.948965 5.025648 20 O 4.362992 5.154565 4.557741 4.815873 4.967393 21 C 4.661226 5.557410 4.962473 4.640339 4.664762 22 H 3.879649 4.766945 4.325287 3.665600 3.604315 23 H 5.481291 6.290044 5.904021 5.405949 5.241310 24 C 5.690366 6.388187 5.843264 6.255507 6.364698 25 H 5.782156 6.424673 5.782599 6.562917 6.801849 26 H 6.423055 7.215658 6.515305 6.831498 6.963909 27 C 6.254495 6.783498 6.618747 6.812406 6.698955 28 H 7.277905 7.782872 7.588540 7.888314 7.791337 29 H 5.821384 6.197804 6.248666 6.529402 6.383915 30 H 6.439474 6.991359 6.925000 6.773095 6.518327 31 C 5.386878 6.404866 5.445323 5.225453 5.449209 32 H 5.885228 6.909262 6.021385 5.444302 5.565561 33 H 4.913427 5.978417 4.785181 4.798403 5.230526 34 H 6.264901 7.262322 6.252378 6.242390 6.485510 35 C 6.628014 7.437651 6.137628 7.348251 7.962019 36 H 7.439953 8.300145 6.885212 8.048264 8.704828 37 H 7.232099 7.969067 6.831075 8.034545 8.561967 38 H 6.119534 7.002944 5.751528 6.681868 7.219136 39 C 6.738636 7.190274 5.831680 7.827974 8.730015 40 H 7.576749 7.955975 6.722003 8.746616 9.606183 41 H 7.302592 7.816138 6.327656 8.258922 9.219521 42 H 6.232911 6.560606 5.295654 7.390441 8.311104 11 12 13 14 15 11 H 0.000000 12 H 1.768829 0.000000 13 C 4.179627 3.752313 0.000000 14 H 3.769674 3.576848 1.095061 0.000000 15 H 4.948091 4.187275 1.093670 1.768191 0.000000 16 C 5.084600 4.989466 1.520856 2.183090 2.171542 17 H 4.746982 5.015304 2.177807 2.541424 3.088363 18 H 5.855462 5.797921 2.147197 2.514699 2.501769 19 H 5.710840 5.444251 2.168248 3.090105 2.521103 20 O 5.859010 4.403706 3.526528 4.262526 2.862341 21 C 5.669487 4.026768 4.069677 4.486873 3.410526 22 H 4.700214 3.101129 3.461698 3.680761 2.980479 23 H 6.455280 4.865482 4.492744 4.831893 3.646054 24 C 7.301530 5.870378 4.530713 5.351817 3.708219 25 H 7.558298 6.234237 4.759851 5.710836 4.087647 26 H 7.859479 6.295614 5.466159 6.212846 4.640429 27 C 7.895629 6.589485 4.530111 5.268984 3.525723 28 H 8.966979 7.651379 5.531216 6.298304 4.542635 29 H 7.592289 6.480390 3.859939 4.650957 2.898501 30 H 7.867801 6.518807 4.665493 5.207658 3.589972 31 C 6.121318 4.365913 5.347329 5.753615 4.826314 32 H 6.275863 4.514678 5.929418 6.160020 5.420561 33 H 5.596652 3.880358 5.330450 5.768897 5.010422 34 H 7.146053 5.405575 6.065957 6.582074 5.448597 35 C 8.114336 6.777176 6.693547 7.610004 6.362367 36 H 8.758405 7.382279 7.678575 8.551698 7.352103 37 H 8.863542 7.530599 6.954585 7.926723 6.515642 38 H 7.507275 6.041332 6.111952 6.955852 5.702649 39 C 8.186867 7.607360 7.612940 8.513471 7.847588 40 H 9.140389 8.569755 8.229307 9.184086 8.417354 41 H 8.534802 7.952622 8.400865 9.247455 8.649829 42 H 7.657465 7.300791 7.259208 8.110284 7.636737 16 17 18 19 20 16 C 0.000000 17 H 1.093898 0.000000 18 H 1.095097 1.767361 0.000000 19 H 1.093558 1.773853 1.778148 0.000000 20 O 4.505205 5.313044 5.102993 4.247798 0.000000 21 C 5.344751 6.099289 5.884291 5.331827 1.457724 22 H 4.882403 5.534895 5.439617 5.071184 2.038058 23 H 5.742478 6.599905 6.100838 5.765701 2.072820 24 C 5.231006 6.149833 5.671027 4.768177 1.466900 25 H 5.202038 6.057178 5.718624 4.540058 2.046866 26 H 6.273803 7.169960 6.726698 5.838164 2.082198 27 C 5.099476 6.143355 5.242999 4.720763 2.464102 28 H 5.942854 6.994031 6.015060 5.456103 3.401136 29 H 4.202432 5.270843 4.256856 3.806874 2.739797 30 H 5.442993 6.492228 5.497278 5.270096 2.764946 31 C 6.604736 7.257240 7.255633 6.518282 2.476977 32 H 7.295377 7.921682 7.896984 7.333229 3.407704 33 H 6.530324 7.050617 7.311114 6.415358 2.752411 34 H 7.208835 7.926401 7.831140 6.985918 2.778730 35 C 7.160252 7.703527 7.965147 6.450030 3.917391 36 H 8.208748 8.721793 9.032769 7.524361 4.787143 37 H 7.300154 7.933482 8.001809 6.502934 4.137880 38 H 6.779295 7.385291 7.559012 6.193307 3.052446 39 C 7.515960 7.523984 8.488727 6.745231 6.585077 40 H 7.986863 8.024922 8.892951 7.121803 7.186051 41 H 8.412233 8.384338 9.418105 7.702106 7.232855 42 H 7.052683 6.917420 8.043784 6.341867 6.758774 21 22 23 24 25 21 C 0.000000 22 H 1.094220 0.000000 23 H 1.094450 1.767128 0.000000 24 C 2.469671 3.318893 2.562216 0.000000 25 H 3.314636 4.075880 3.598598 1.090837 0.000000 26 H 2.561903 3.602118 2.542256 1.092951 1.765791 27 C 3.223712 3.891456 2.860547 1.518302 2.169387 28 H 4.156693 4.920918 3.723575 2.142829 2.510196 29 H 3.695645 4.118951 3.476815 2.164059 2.498576 30 H 3.022298 3.621614 2.329595 2.184306 3.091802 31 C 1.520631 2.172080 2.182222 3.234734 3.903129 32 H 2.145267 2.506444 2.504908 4.167644 4.932468 33 H 2.169864 2.516416 3.090486 3.696372 4.118494 34 H 2.177964 3.088948 2.549440 3.029737 3.635450 35 C 4.748237 5.473769 5.424727 3.683613 3.032538 36 H 5.407094 6.159491 6.069430 4.558623 4.016180 37 H 5.102706 5.921662 5.607838 3.514829 2.724104 38 H 3.711804 4.485684 4.390416 2.955439 2.594096 39 C 7.602843 7.847033 8.521915 6.837413 5.978898 40 H 8.305119 8.619093 9.157682 7.249993 6.296769 41 H 8.114489 8.355363 9.070480 7.540389 6.741118 42 H 7.783498 7.883896 8.733802 7.166804 6.347729 26 27 28 29 30 26 H 0.000000 27 C 2.184617 0.000000 28 H 2.507550 1.094759 0.000000 29 H 3.088513 1.093908 1.768721 0.000000 30 H 2.563936 1.094670 1.767418 1.780118 0.000000 31 C 2.870224 4.323464 5.073768 4.959044 4.200005 32 H 3.737233 5.071997 5.819734 5.734959 4.742709 33 H 3.470457 4.953072 5.729618 5.454743 4.995128 34 H 2.336272 4.197245 4.742662 4.995817 4.166253 35 C 3.530117 5.102967 5.319657 5.512563 5.849428 36 H 4.198484 5.992246 6.150188 6.500160 6.665709 37 H 3.365612 4.762025 4.767725 5.189174 5.605244 38 H 2.697379 4.453532 4.800930 4.964484 5.061859 39 C 7.167028 8.045633 8.407176 7.943218 8.912641 40 H 7.590322 8.371651 8.612234 8.241955 9.311772 41 H 7.756361 8.837245 9.210302 8.816057 9.657089 42 H 7.622450 8.293860 8.745261 8.065599 9.137191 31 32 33 34 35 31 C 0.000000 32 H 1.095277 0.000000 33 H 1.093577 1.776528 0.000000 34 H 1.093343 1.769793 1.771777 0.000000 35 C 4.331704 5.339766 3.958782 3.856058 0.000000 36 H 4.708386 5.603625 4.289901 4.119449 1.100876 37 H 4.874223 5.897972 4.707426 4.274359 1.100616 38 H 3.241705 4.257989 2.960798 2.776708 1.101483 39 C 7.422043 8.381100 6.634656 7.398240 4.100148 40 H 8.184689 9.184321 7.475631 8.067905 4.504472 41 H 7.746677 8.637131 6.881837 7.709475 4.498433 42 H 7.736173 8.673964 6.917519 7.854396 4.857725 36 37 38 39 40 36 H 0.000000 37 H 1.754920 0.000000 38 H 1.742433 1.763114 0.000000 39 C 4.389936 4.596367 4.874363 0.000000 40 H 4.783088 4.768042 5.406825 1.099901 0.000000 41 H 4.538180 5.116267 5.268730 1.099921 1.757796 42 H 5.272078 5.376644 5.495432 1.099127 1.756308 41 42 41 H 0.000000 42 H 1.756880 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3383453 0.2549327 0.2223890 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.4690392719 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23809. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.01D-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= -0.001020 -0.016676 0.014883 Rot= 0.999996 0.002404 0.001582 0.000667 Ang= 0.34 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973217927 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23809. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000335517 0.000133646 0.000073688 2 12 0.000084427 0.000009514 0.000074894 3 17 0.000023316 -0.000004311 -0.000041738 4 17 0.000029289 -0.000034666 -0.000036162 5 8 0.000234512 -0.000154017 0.000052726 6 6 -0.000088299 0.000086475 0.000032342 7 1 0.000021813 -0.000010044 -0.000000774 8 1 0.000012389 0.000027472 0.000031682 9 6 -0.000009516 0.000033931 -0.000025965 10 1 0.000025543 -0.000024574 -0.000003287 11 1 0.000001463 -0.000021430 0.000006426 12 1 -0.000008006 0.000003985 0.000007023 13 6 0.000008556 0.000067349 0.000022521 14 1 0.000004670 -0.000011420 0.000011195 15 1 -0.000005055 -0.000037943 -0.000032656 16 6 -0.000044511 -0.000052296 -0.000012293 17 1 0.000002819 0.000034714 -0.000003623 18 1 0.000007706 -0.000018309 -0.000037525 19 1 -0.000000564 0.000008310 0.000028226 20 8 0.000125278 -0.000136912 -0.000129653 21 6 -0.000012970 0.000039330 0.000077043 22 1 -0.000000402 -0.000014454 -0.000026393 23 1 0.000013773 -0.000002036 -0.000009387 24 6 0.000029205 0.000102365 -0.000009920 25 1 -0.000022203 -0.000033482 0.000039075 26 1 -0.000009460 0.000007390 -0.000004565 27 6 -0.000031409 -0.000033478 -0.000033669 28 1 -0.000003064 -0.000004108 0.000013457 29 1 0.000013750 0.000004265 -0.000002551 30 1 -0.000011464 -0.000000021 0.000017375 31 6 -0.000020122 -0.000007195 -0.000007672 32 1 -0.000003528 0.000002479 -0.000013573 33 1 0.000010053 0.000016977 0.000003058 34 1 0.000012574 -0.000004394 -0.000022803 35 6 -0.000183039 0.000094380 -0.000112973 36 1 0.000038536 -0.000075773 0.000027703 37 1 0.000007217 0.000000854 0.000010042 38 1 0.000076607 0.000015560 0.000009877 39 6 0.000085779 -0.000087161 0.000086203 40 1 -0.000018739 0.000044345 -0.000009387 41 1 -0.000011209 -0.000023951 -0.000029868 42 1 -0.000050198 0.000058636 -0.000018120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335517 RMS 0.000060297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150605 RMS 0.000033472 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= -3.30D-05 DEPred=-2.02D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 6.6202D-01 7.3140D-01 Trust test= 1.63D+00 RLast= 2.44D-01 DXMaxT set to 6.62D-01 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00147 0.00337 0.00428 0.00508 0.00518 Eigenvalues --- 0.00541 0.00581 0.00746 0.00758 0.00854 Eigenvalues --- 0.00903 0.01027 0.01107 0.01405 0.01545 Eigenvalues --- 0.01587 0.01955 0.03993 0.04210 0.04284 Eigenvalues --- 0.04435 0.04602 0.04770 0.04972 0.05319 Eigenvalues --- 0.05331 0.05380 0.05432 0.05439 0.05490 Eigenvalues --- 0.05520 0.05534 0.05541 0.05656 0.05797 Eigenvalues --- 0.05807 0.05856 0.05878 0.06068 0.07478 Eigenvalues --- 0.08741 0.09078 0.09414 0.09495 0.09593 Eigenvalues --- 0.09673 0.09721 0.10636 0.11102 0.11619 Eigenvalues --- 0.12458 0.12851 0.12869 0.13025 0.13147 Eigenvalues --- 0.13373 0.14123 0.14758 0.15727 0.15881 Eigenvalues --- 0.15934 0.15993 0.16001 0.16002 0.16005 Eigenvalues --- 0.16008 0.16014 0.16021 0.16027 0.16032 Eigenvalues --- 0.16043 0.16083 0.16129 0.16148 0.16177 Eigenvalues --- 0.16442 0.17048 0.18575 0.21971 0.22102 Eigenvalues --- 0.22425 0.22756 0.23110 0.23771 0.24588 Eigenvalues --- 0.24964 0.30313 0.30349 0.30575 0.30841 Eigenvalues --- 0.34188 0.34195 0.34204 0.34248 0.34262 Eigenvalues --- 0.34265 0.34271 0.34284 0.34322 0.34359 Eigenvalues --- 0.34364 0.34373 0.34389 0.34399 0.34414 Eigenvalues --- 0.34430 0.34460 0.34495 0.34605 0.34870 Eigenvalues --- 0.36061 0.36508 0.36628 0.37037 0.37224 Eigenvalues --- 0.37231 0.37312 0.37430 0.37795 0.41654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.31256795D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83765 0.42282 -0.30068 0.03667 0.00354 Iteration 1 RMS(Cart)= 0.03215328 RMS(Int)= 0.00021538 Iteration 2 RMS(Cart)= 0.00040113 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41874 0.00004 -0.00075 0.00043 -0.00032 4.41841 R2 4.41745 0.00000 0.00042 -0.00029 0.00012 4.41757 R3 3.84609 -0.00013 -0.00100 -0.00052 -0.00152 3.84457 R4 3.81922 -0.00007 -0.00118 -0.00057 -0.00174 3.81748 R5 5.56394 0.00001 0.00617 0.00015 0.00633 5.57027 R6 5.62729 0.00001 0.00254 -0.00022 0.00232 5.62961 R7 4.03638 0.00002 0.00018 -0.00024 -0.00006 4.03632 R8 3.99027 0.00002 0.00050 0.00000 0.00050 3.99077 R9 2.76670 -0.00003 -0.00017 0.00005 -0.00012 2.76658 R10 2.75095 0.00006 0.00075 0.00013 0.00088 2.75182 R11 2.06678 0.00000 -0.00004 0.00002 -0.00002 2.06676 R12 2.06260 0.00001 0.00008 -0.00002 0.00006 2.06266 R13 2.86923 -0.00003 0.00023 -0.00004 0.00019 2.86943 R14 2.06894 -0.00003 -0.00010 -0.00007 -0.00017 2.06877 R15 2.06872 0.00002 0.00001 0.00003 0.00004 2.06876 R16 2.06628 0.00000 0.00012 0.00002 0.00013 2.06641 R17 2.06937 0.00000 -0.00004 -0.00001 -0.00005 2.06931 R18 2.06674 -0.00002 0.00005 -0.00004 0.00001 2.06675 R19 2.87400 0.00003 -0.00021 0.00005 -0.00016 2.87384 R20 2.06717 -0.00004 -0.00005 -0.00011 -0.00015 2.06701 R21 2.06943 0.00003 -0.00002 0.00009 0.00007 2.06951 R22 2.06652 -0.00001 -0.00013 -0.00001 -0.00014 2.06638 R23 2.75470 0.00003 -0.00026 -0.00006 -0.00031 2.75439 R24 2.77204 -0.00001 0.00000 -0.00011 -0.00011 2.77193 R25 2.06778 0.00000 0.00002 -0.00001 0.00001 2.06779 R26 2.06821 0.00000 0.00012 0.00000 0.00012 2.06833 R27 2.87358 -0.00002 -0.00010 -0.00001 -0.00011 2.87347 R28 2.06138 -0.00001 -0.00010 -0.00003 -0.00013 2.06125 R29 2.06538 0.00000 0.00001 0.00003 0.00004 2.06541 R30 2.86918 0.00000 -0.00025 0.00001 -0.00023 2.86894 R31 2.06880 -0.00001 0.00003 -0.00005 -0.00002 2.06878 R32 2.06719 -0.00001 0.00001 -0.00002 -0.00001 2.06718 R33 2.06863 0.00002 0.00009 0.00003 0.00012 2.06875 R34 2.06977 0.00000 0.00000 -0.00002 -0.00001 2.06976 R35 2.06656 0.00000 0.00000 0.00000 0.00000 2.06656 R36 2.06612 0.00001 0.00008 0.00001 0.00009 2.06621 R37 2.08035 0.00002 0.00005 0.00006 0.00011 2.08047 R38 2.07986 -0.00001 -0.00003 -0.00003 -0.00005 2.07981 R39 2.08150 -0.00006 0.00005 -0.00012 -0.00007 2.08143 R40 2.07851 -0.00001 -0.00003 -0.00002 -0.00005 2.07846 R41 2.07855 -0.00003 -0.00010 -0.00006 -0.00017 2.07838 R42 2.07705 -0.00001 -0.00001 -0.00002 -0.00002 2.07702 A1 1.91380 -0.00002 0.00163 0.00016 0.00180 1.91561 A2 1.98649 -0.00003 -0.00224 0.00032 -0.00193 1.98456 A3 1.90690 -0.00005 -0.00314 -0.00130 -0.00443 1.90247 A4 1.83219 -0.00003 0.00192 0.00071 0.00262 1.83480 A5 2.09482 0.00003 -0.00410 -0.00007 -0.00415 2.09068 A6 1.72408 0.00011 0.00628 0.00035 0.00662 1.73069 A7 1.40305 0.00000 -0.00041 0.00013 -0.00027 1.40278 A8 1.63066 0.00002 -0.00002 0.00092 0.00091 1.63157 A9 1.91515 -0.00006 -0.00300 -0.00173 -0.00472 1.91043 A10 1.61747 0.00000 0.00184 0.00056 0.00239 1.61986 A11 1.91629 -0.00003 -0.00364 -0.00011 -0.00376 1.91253 A12 2.61320 0.00005 0.00348 0.00028 0.00376 2.61696 A13 1.40412 0.00001 0.00111 0.00050 0.00162 1.40573 A14 1.39172 0.00002 0.00165 0.00068 0.00233 1.39405 A15 2.11622 0.00006 0.00234 0.00018 0.00252 2.11874 A16 2.12245 -0.00005 -0.00199 0.00004 -0.00195 2.12050 A17 2.01025 -0.00002 0.00002 -0.00022 -0.00020 2.01005 A18 1.88378 -0.00001 0.00015 -0.00020 -0.00005 1.88373 A19 1.84289 -0.00002 -0.00108 0.00029 -0.00078 1.84211 A20 1.93985 0.00003 0.00094 -0.00008 0.00086 1.94071 A21 1.89721 0.00001 -0.00026 0.00008 -0.00018 1.89702 A22 1.95984 -0.00002 -0.00083 0.00001 -0.00081 1.95902 A23 1.93564 0.00000 0.00102 -0.00008 0.00093 1.93658 A24 1.95680 -0.00003 0.00011 -0.00002 0.00008 1.95688 A25 1.90843 -0.00002 -0.00011 -0.00020 -0.00032 1.90811 A26 1.92798 0.00003 0.00108 0.00013 0.00121 1.92919 A27 1.88188 0.00002 -0.00028 0.00001 -0.00027 1.88162 A28 1.90398 0.00001 -0.00066 0.00010 -0.00055 1.90343 A29 1.88275 0.00000 -0.00018 -0.00002 -0.00020 1.88255 A30 1.88359 -0.00001 -0.00022 -0.00019 -0.00041 1.88318 A31 1.83348 0.00002 0.00005 0.00012 0.00018 1.83365 A32 1.96097 0.00001 0.00053 0.00023 0.00076 1.96173 A33 1.88103 0.00001 -0.00046 0.00004 -0.00042 1.88061 A34 1.95670 0.00000 0.00032 0.00011 0.00043 1.95713 A35 1.94193 -0.00003 -0.00029 -0.00031 -0.00060 1.94133 A36 1.95049 -0.00001 0.00041 0.00011 0.00052 1.95101 A37 1.90678 0.00006 -0.00072 0.00035 -0.00037 1.90641 A38 1.93744 -0.00005 -0.00044 -0.00054 -0.00097 1.93647 A39 1.87941 -0.00002 -0.00022 0.00001 -0.00020 1.87921 A40 1.89145 0.00002 0.00114 0.00017 0.00131 1.89276 A41 1.89665 -0.00001 -0.00017 -0.00010 -0.00028 1.89637 A42 2.11286 -0.00006 0.00050 -0.00002 0.00049 2.11335 A43 2.10820 0.00013 0.00163 0.00044 0.00209 2.11029 A44 2.01103 -0.00008 -0.00025 -0.00018 -0.00042 2.01061 A45 1.83446 -0.00001 0.00063 -0.00030 0.00034 1.83479 A46 1.88093 0.00000 -0.00022 0.00013 -0.00009 1.88084 A47 1.96388 -0.00001 -0.00061 -0.00024 -0.00085 1.96303 A48 1.87946 0.00000 -0.00027 0.00015 -0.00012 1.87934 A49 1.94238 0.00003 0.00054 0.00014 0.00068 1.94306 A50 1.95641 0.00000 -0.00004 0.00010 0.00006 1.95647 A51 1.83895 -0.00002 0.00085 -0.00040 0.00045 1.83940 A52 1.88441 0.00001 -0.00063 0.00009 -0.00055 1.88386 A53 1.94176 -0.00004 -0.00094 -0.00033 -0.00126 1.94049 A54 1.88351 0.00000 0.00042 0.00028 0.00070 1.88421 A55 1.94509 0.00004 0.00044 0.00015 0.00059 1.94568 A56 1.96437 0.00000 -0.00008 0.00019 0.00011 1.96448 A57 1.90422 -0.00001 0.00062 -0.00008 0.00054 1.90476 A58 1.93437 0.00001 -0.00051 -0.00010 -0.00060 1.93377 A59 1.96206 -0.00003 -0.00062 -0.00012 -0.00074 1.96132 A60 1.88193 0.00001 -0.00016 0.00014 -0.00002 1.88191 A61 1.87896 0.00001 0.00049 0.00002 0.00051 1.87947 A62 1.89984 0.00001 0.00022 0.00015 0.00037 1.90020 A63 1.90423 -0.00001 0.00035 0.00007 0.00042 1.90465 A64 1.93996 0.00003 -0.00011 0.00007 -0.00004 1.93992 A65 1.95159 -0.00002 -0.00058 -0.00006 -0.00064 1.95095 A66 1.89385 0.00000 0.00024 0.00002 0.00027 1.89412 A67 1.88365 0.00002 0.00009 0.00000 0.00009 1.88374 A68 1.88888 -0.00001 0.00003 -0.00009 -0.00007 1.88882 A69 1.92245 -0.00015 -0.00087 -0.00077 -0.00165 1.92081 A70 1.97652 0.00001 0.00041 0.00038 0.00080 1.97732 A71 2.02338 0.00010 -0.00033 0.00044 0.00010 2.02348 A72 1.84512 0.00004 -0.00004 -0.00017 -0.00021 1.84491 A73 1.82543 0.00002 0.00028 -0.00002 0.00026 1.82569 A74 1.85676 -0.00003 0.00059 0.00008 0.00067 1.85743 A75 1.96522 -0.00006 -0.00055 -0.00045 -0.00101 1.96421 A76 1.96381 0.00009 0.00053 0.00074 0.00127 1.96508 A77 1.97240 -0.00011 -0.00114 -0.00036 -0.00149 1.97091 A78 1.85147 0.00001 0.00053 0.00004 0.00058 1.85205 A79 1.85018 0.00007 0.00037 -0.00002 0.00034 1.85052 A80 1.85102 0.00002 0.00039 0.00006 0.00044 1.85146 D1 -0.47686 0.00001 0.00543 0.00204 0.00746 -0.46939 D2 -2.52294 0.00007 0.00331 0.00083 0.00415 -2.51879 D3 1.85209 -0.00001 -0.00126 0.00101 -0.00024 1.85185 D4 0.47216 -0.00001 -0.00510 -0.00200 -0.00709 0.46507 D5 2.61269 -0.00007 -0.00574 -0.00111 -0.00685 2.60585 D6 -1.75582 0.00006 0.00145 -0.00020 0.00127 -1.75455 D7 1.81533 0.00004 0.03233 0.00109 0.03342 1.84874 D8 -1.03459 0.00002 0.03077 0.00116 0.03193 -1.00266 D9 -0.27750 0.00010 0.03033 0.00024 0.03055 -0.24694 D10 -3.12741 0.00008 0.02876 0.00031 0.02906 -3.09835 D11 -2.44926 0.00003 0.03135 -0.00010 0.03126 -2.41799 D12 0.98401 0.00001 0.02979 -0.00003 0.02978 1.01379 D13 -3.06535 0.00002 -0.00592 -0.00366 -0.00957 -3.07491 D14 -0.27783 0.00000 0.00055 -0.00289 -0.00233 -0.28017 D15 -0.83423 -0.00003 -0.01021 -0.00479 -0.01502 -0.84924 D16 1.95329 -0.00005 -0.00374 -0.00402 -0.00778 1.94550 D17 1.13861 0.00003 -0.00526 -0.00371 -0.00895 1.12966 D18 -2.35706 0.00000 0.00121 -0.00294 -0.00172 -2.35878 D19 0.35134 0.00000 -0.00417 -0.00149 -0.00566 0.34568 D20 -1.25673 0.00000 -0.00602 -0.00191 -0.00792 -1.26464 D21 2.23120 -0.00003 -0.00798 -0.00145 -0.00944 2.22177 D22 -0.35224 0.00000 0.00432 0.00144 0.00576 -0.34648 D23 1.27142 0.00002 0.00397 0.00229 0.00627 1.27769 D24 -2.23082 0.00006 0.00739 0.00324 0.01063 -2.22019 D25 -3.10301 0.00002 0.00730 0.00111 0.00842 -3.09460 D26 -1.04104 -0.00002 0.00693 0.00062 0.00754 -1.03350 D27 1.11242 0.00003 0.00782 0.00142 0.00925 1.12166 D28 1.77477 0.00002 0.00761 0.00091 0.00852 1.78330 D29 -2.44644 -0.00002 0.00724 0.00042 0.00765 -2.43879 D30 -0.29298 0.00004 0.00813 0.00122 0.00935 -0.28363 D31 -0.64788 0.00000 0.00601 -0.00082 0.00519 -0.64268 D32 1.41409 -0.00004 0.00564 -0.00132 0.00432 1.41841 D33 -2.71563 0.00002 0.00653 -0.00051 0.00602 -2.70961 D34 1.34763 -0.00001 -0.00481 -0.00027 -0.00508 1.34255 D35 -2.84420 0.00002 -0.00413 -0.00001 -0.00413 -2.84833 D36 -0.74825 0.00003 -0.00405 0.00035 -0.00371 -0.75196 D37 2.85896 -0.00004 -0.00748 -0.00075 -0.00822 2.85074 D38 -1.33287 -0.00001 -0.00680 -0.00048 -0.00728 -1.34015 D39 0.76308 0.00000 -0.00672 -0.00013 -0.00685 0.75623 D40 -1.05689 -0.00001 -0.00435 0.00126 -0.00309 -1.05998 D41 1.03446 0.00002 -0.00367 0.00152 -0.00215 1.03232 D42 3.13041 0.00003 -0.00360 0.00188 -0.00172 3.12869 D43 -2.27554 0.00003 0.00774 0.00274 0.01048 -2.26506 D44 -0.24894 0.00003 0.00698 0.00288 0.00986 -0.23908 D45 1.85134 0.00004 0.00806 0.00291 0.01098 1.86232 D46 0.59202 0.00004 0.00886 0.00271 0.01156 0.60358 D47 2.61862 0.00004 0.00810 0.00284 0.01094 2.62956 D48 -1.56428 0.00004 0.00918 0.00288 0.01206 -1.55222 D49 -2.69780 0.00002 0.00758 -0.00100 0.00658 -2.69122 D50 -0.69443 0.00003 0.00698 -0.00098 0.00600 -0.68843 D51 1.41931 0.00002 0.00697 -0.00115 0.00581 1.42512 D52 0.71889 -0.00001 0.00571 -0.00099 0.00472 0.72362 D53 2.72226 0.00001 0.00512 -0.00097 0.00415 2.72641 D54 -1.44718 -0.00001 0.00510 -0.00114 0.00396 -1.44322 D55 1.04462 0.00001 0.00199 -0.00031 0.00169 1.04631 D56 3.13079 0.00000 0.00163 -0.00044 0.00119 3.13198 D57 -1.08298 0.00000 0.00199 -0.00052 0.00148 -1.08150 D58 -1.06758 0.00001 0.00171 0.00000 0.00171 -1.06587 D59 1.01858 0.00000 0.00135 -0.00014 0.00121 1.01980 D60 3.08800 0.00000 0.00171 -0.00021 0.00150 3.08950 D61 3.08912 0.00001 0.00189 -0.00005 0.00184 3.09096 D62 -1.10790 -0.00001 0.00153 -0.00018 0.00135 -1.10656 D63 0.96152 0.00000 0.00189 -0.00026 0.00163 0.96315 D64 1.10050 -0.00001 0.00105 -0.00037 0.00069 1.10118 D65 -3.10466 0.00000 0.00057 -0.00005 0.00052 -3.10414 D66 -1.01336 0.00000 -0.00038 -0.00029 -0.00067 -1.01402 D67 -1.02444 0.00000 0.00071 -0.00036 0.00035 -1.02409 D68 1.05359 0.00001 0.00023 -0.00005 0.00018 1.05377 D69 -3.13830 0.00001 -0.00072 -0.00028 -0.00101 -3.13930 D70 -3.13239 0.00000 0.00128 -0.00027 0.00101 -3.13139 D71 -1.05437 0.00002 0.00080 0.00004 0.00084 -1.05352 D72 1.03694 0.00002 -0.00015 -0.00019 -0.00034 1.03659 D73 -0.78066 0.00000 0.00320 0.00110 0.00430 -0.77636 D74 -2.78153 0.00001 0.00331 0.00102 0.00432 -2.77721 D75 1.33590 0.00002 0.00393 0.00095 0.00487 1.34077 D76 2.69644 -0.00002 -0.00327 0.00026 -0.00302 2.69342 D77 0.69557 -0.00001 -0.00317 0.00017 -0.00300 0.69257 D78 -1.47019 0.00000 -0.00255 0.00010 -0.00244 -1.47263 D79 -0.12161 0.00000 -0.01739 -0.00213 -0.01952 -0.14113 D80 -2.13083 0.00000 -0.01800 -0.00230 -0.02030 -2.15112 D81 1.98870 0.00002 -0.01685 -0.00238 -0.01923 1.96947 D82 2.68545 -0.00002 -0.01118 -0.00138 -0.01255 2.67290 D83 0.67623 -0.00002 -0.01178 -0.00155 -0.01333 0.66291 D84 -1.48742 0.00000 -0.01063 -0.00163 -0.01226 -1.49969 D85 -3.12529 -0.00001 -0.00069 0.00004 -0.00065 -3.12593 D86 -1.03752 0.00000 -0.00023 0.00015 -0.00007 -1.03759 D87 1.07557 -0.00001 -0.00067 0.00004 -0.00063 1.07494 D88 -1.07155 -0.00001 0.00008 -0.00040 -0.00032 -1.07187 D89 1.01622 0.00000 0.00054 -0.00028 0.00026 1.01648 D90 3.12931 -0.00001 0.00010 -0.00040 -0.00030 3.12901 D91 1.03450 0.00000 0.00009 -0.00003 0.00005 1.03455 D92 3.12227 0.00001 0.00055 0.00008 0.00063 3.12290 D93 -1.04782 0.00001 0.00011 -0.00004 0.00007 -1.04775 D94 -3.13362 0.00000 -0.00438 -0.00063 -0.00501 -3.13863 D95 -1.06397 0.00000 -0.00449 -0.00057 -0.00506 -1.06903 D96 1.06656 0.00000 -0.00501 -0.00053 -0.00554 1.06102 D97 -1.08682 -0.00003 -0.00363 -0.00125 -0.00488 -1.09170 D98 0.98283 -0.00002 -0.00374 -0.00119 -0.00493 0.97790 D99 3.11336 -0.00002 -0.00427 -0.00115 -0.00542 3.10794 D100 1.03199 0.00000 -0.00282 -0.00064 -0.00346 1.02853 D101 3.10164 0.00001 -0.00294 -0.00058 -0.00352 3.09813 D102 -1.05102 0.00001 -0.00346 -0.00054 -0.00400 -1.05501 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.138951 0.001800 NO RMS Displacement 0.032160 0.001200 NO Predicted change in Energy=-8.313603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623835 -0.360217 -0.024983 2 12 0 2.678821 -1.163839 0.555751 3 17 0 0.792562 -1.149939 -1.709318 4 17 0 0.103105 -1.147847 2.052500 5 8 0 -2.543230 -1.012161 -0.197915 6 6 0 -3.082260 -2.041402 0.692841 7 1 0 -3.553836 -2.809499 0.073338 8 1 0 -2.216004 -2.478439 1.192839 9 6 0 -4.047335 -1.443932 1.701457 10 1 0 -4.899039 -0.955121 1.217583 11 1 0 -4.438479 -2.239409 2.343856 12 1 0 -3.534874 -0.718871 2.339741 13 6 0 -3.326778 -0.760680 -1.399303 14 1 0 -4.385019 -0.764665 -1.117860 15 1 0 -3.065768 0.257694 -1.700818 16 6 0 -3.024773 -1.757561 -2.507347 17 1 0 -3.292105 -2.778271 -2.219042 18 1 0 -3.611174 -1.498533 -3.395244 19 1 0 -1.963791 -1.739213 -2.771321 20 8 0 -0.930297 1.617904 -0.297026 21 6 0 -1.711319 2.396518 0.655991 22 1 0 -2.589805 1.781949 0.874842 23 1 0 -2.057059 3.300481 0.144840 24 6 0 -0.056538 2.401820 -1.176597 25 1 0 0.760171 1.730870 -1.446021 26 1 0 0.362003 3.223496 -0.589865 27 6 0 -0.806316 2.886040 -2.404699 28 1 0 -0.124084 3.462887 -3.037379 29 1 0 -1.174691 2.040722 -2.993223 30 1 0 -1.650683 3.534131 -2.148832 31 6 0 -0.931803 2.717623 1.921452 32 1 0 -1.572591 3.287467 2.602837 33 1 0 -0.610298 1.804051 2.429323 34 1 0 -0.045036 3.321157 1.709570 35 6 0 2.840603 0.965431 0.602908 36 1 0 3.564014 1.272086 1.374076 37 1 0 3.210836 1.394745 -0.340442 38 1 0 1.918496 1.513200 0.853610 39 6 0 3.576402 -3.069012 0.712131 40 1 0 4.361275 -3.228479 -0.041704 41 1 0 4.054029 -3.232106 1.689322 42 1 0 2.859476 -3.891978 0.582532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.448274 0.000000 3 Cl 2.338124 2.947661 0.000000 4 Cl 2.337678 2.979064 3.824478 0.000000 5 O 2.034457 5.278336 3.664810 3.476473 0.000000 6 C 3.063578 5.829148 4.645355 3.576823 1.464014 7 H 3.820152 6.464281 4.982287 4.477878 2.079742 8 H 2.916326 5.108166 4.386217 2.808516 2.047252 9 C 3.984393 6.828782 5.928273 4.175770 2.460969 10 H 4.491687 7.609569 6.403048 5.075005 2.748949 11 H 4.867677 7.416882 6.706636 4.679999 3.399810 12 H 3.767586 6.480016 5.942003 3.674428 2.740269 13 C 3.058599 6.328664 4.149289 4.881490 1.456202 14 H 3.937571 7.270361 5.225477 5.508292 2.073582 15 H 3.025438 6.333495 4.107093 5.109276 2.035755 16 C 3.725480 6.501235 3.946911 5.563055 2.474061 17 H 4.216699 6.779220 4.426714 5.694893 2.786560 18 H 4.645279 7.435484 4.728293 6.602784 3.405874 19 H 3.352534 5.740584 3.012072 5.281195 2.736197 20 O 2.020121 4.635844 3.552995 3.773271 3.086847 21 C 3.040713 5.653275 4.943831 4.219585 3.611139 22 H 3.043616 6.044659 5.168584 4.149982 2.993330 23 H 3.934931 6.521316 5.600400 5.300292 4.353473 24 C 3.045798 4.816341 3.690495 4.801322 4.335519 25 H 2.882268 4.008447 2.892998 4.578034 4.471516 26 H 3.759517 5.092032 4.534919 5.114466 5.151194 27 C 4.029209 6.108351 4.396486 6.079960 4.804450 28 H 4.892893 6.494109 4.886937 6.871488 5.825880 29 H 3.857253 6.141171 3.962174 6.104020 4.359673 30 H 4.553141 6.937600 5.301238 6.530534 5.027076 31 C 3.654662 5.474256 5.577989 4.003756 4.582543 32 H 4.594690 6.486847 6.624138 4.773137 5.222371 33 H 3.272286 4.810088 5.274696 3.060170 4.309252 34 H 4.110498 5.372697 5.690436 4.484589 5.353234 35 C 3.762169 2.135928 3.743748 3.749820 5.791187 36 H 4.707426 2.717894 4.801507 4.277174 6.707262 37 H 4.228961 2.762707 3.767929 4.674284 6.238813 38 H 3.277966 2.798812 3.863759 3.437172 5.233560 39 C 5.052019 2.111822 4.158848 4.189422 6.519871 40 H 5.751393 2.729532 4.453872 5.181383 7.253182 41 H 5.750565 2.730185 5.150081 4.481722 7.212048 42 H 4.997586 2.734246 4.128376 4.157961 6.171845 6 7 8 9 10 6 C 0.000000 7 H 1.093682 0.000000 8 H 1.091512 1.775578 0.000000 9 C 1.518436 2.181533 2.163948 0.000000 10 H 2.180836 2.560779 3.085415 1.094746 0.000000 11 H 2.145784 2.502569 2.514234 1.094739 1.769181 12 H 2.160146 3.083451 2.480097 1.093498 1.782133 13 C 2.465179 2.533355 3.302077 3.255879 3.059069 14 H 2.570191 2.508220 3.602913 2.919586 2.398914 15 H 3.318994 3.576803 4.072073 3.928674 3.653610 16 C 3.213265 2.836620 3.855534 4.342582 4.246397 17 H 3.010992 2.307484 3.590101 4.209649 4.209098 18 H 4.157751 3.708501 4.894611 5.115620 4.819965 19 H 3.652767 3.430137 4.040375 4.943085 5.014164 20 O 4.359049 5.159654 4.544532 4.804654 4.966428 21 C 4.644994 5.553104 4.930326 4.615086 4.659444 22 H 3.859229 4.759533 4.288561 3.635105 3.597440 23 H 5.466906 6.291050 5.875328 5.375287 5.228553 24 C 5.691398 6.399318 5.839045 6.244955 6.360107 25 H 5.793880 6.444693 5.791329 6.564915 6.807055 26 H 6.420860 7.222927 6.506629 6.817427 6.957462 27 C 6.249349 6.791811 6.611137 6.790683 6.680256 28 H 7.277537 7.796319 7.587504 7.869265 7.773267 29 H 5.821480 6.211986 6.247421 6.514209 6.369987 30 H 6.419586 6.985819 6.901981 6.734224 6.483667 31 C 5.364911 6.390592 5.401769 5.203218 5.451920 32 H 5.858672 6.891785 5.970574 5.415070 5.566303 33 H 4.890140 5.958181 4.737816 4.784601 5.241625 34 H 6.246239 7.250784 6.214131 6.222904 6.487676 35 C 6.642999 7.444420 6.146343 7.379399 7.998024 36 H 7.457630 8.307529 6.892597 8.088051 8.752611 37 H 7.244159 7.975442 6.841279 8.056581 8.585999 38 H 6.137475 7.017191 5.756939 6.712273 7.259742 39 C 6.737517 7.163498 5.842245 7.857546 8.749692 40 H 7.573303 7.927027 6.734037 8.770857 9.618075 41 H 7.303244 7.789070 6.334652 8.296374 9.250115 42 H 6.224229 6.523926 5.303873 7.412757 8.320034 11 12 13 14 15 11 H 0.000000 12 H 1.768773 0.000000 13 C 4.175375 3.745064 0.000000 14 H 3.763138 3.560878 1.095034 0.000000 15 H 4.947651 4.183283 1.093675 1.767903 0.000000 16 C 5.075915 4.983306 1.520769 2.183297 2.171042 17 H 4.735461 5.008251 2.178038 2.541982 3.088183 18 H 5.845562 5.788242 2.146878 2.514731 2.500576 19 H 5.704324 5.443561 2.167417 3.089664 2.519518 20 O 5.844696 4.381424 3.551873 4.276156 2.895003 21 C 5.637207 3.983216 4.099004 4.504253 3.458850 22 H 4.663359 3.048472 3.489960 3.698499 3.030497 23 H 6.418506 4.812143 4.526543 4.851723 3.698986 24 C 7.289445 5.848262 4.554720 5.363378 3.731963 25 H 7.559911 6.227410 4.786770 5.727859 4.107674 26 H 7.841855 6.269809 5.489623 6.222414 4.666885 27 C 7.874745 6.553634 4.545560 5.271690 3.536774 28 H 8.949183 7.618005 5.547888 6.301771 4.551171 29 H 7.579990 6.451847 3.875554 4.657616 2.902701 30 H 7.828781 6.464169 4.670812 5.197993 3.596973 31 C 6.086655 4.331331 5.372328 5.769615 4.870924 32 H 6.231111 4.468839 5.956660 6.178440 5.470882 33 H 5.568828 3.863457 5.349344 5.781810 5.047635 34 H 7.115093 5.375677 6.090674 6.597253 5.490024 35 C 8.141679 6.819103 6.710059 7.626525 6.379127 36 H 8.792666 7.435766 7.701090 8.575852 7.378210 37 H 8.883950 7.560116 6.964729 7.935014 6.522214 38 H 7.530872 6.077003 6.144839 6.986391 5.739711 39 C 8.221259 7.664367 7.578948 8.487822 7.810744 40 H 9.170869 8.620822 8.187751 9.150200 8.370605 41 H 8.575346 8.020651 8.373999 9.229630 8.623414 42 H 7.687223 7.351469 7.211272 8.071811 7.585643 16 17 18 19 20 16 C 0.000000 17 H 1.093817 0.000000 18 H 1.095136 1.767197 0.000000 19 H 1.093482 1.774563 1.777942 0.000000 20 O 4.546000 5.347770 5.147644 4.296566 0.000000 21 C 5.384072 6.127246 5.932400 5.377218 1.457558 22 H 4.914928 5.555263 5.480728 5.107345 2.038174 23 H 5.792612 6.638110 6.162629 5.823333 2.072656 24 C 5.280318 6.195880 5.724559 4.830001 1.466841 25 H 5.255604 6.111536 5.773835 4.606286 2.047104 26 H 6.321228 7.213040 6.778926 5.898860 2.081759 27 C 5.147341 6.188541 5.298385 4.781958 2.462889 28 H 5.995666 7.046850 6.074829 5.524233 3.400511 29 H 4.252744 5.320291 4.315599 3.867794 2.740070 30 H 5.478928 6.522700 5.542992 5.319181 2.760446 31 C 6.634912 7.274584 7.295358 6.553664 2.476091 32 H 7.326330 7.937281 7.939684 7.368998 3.407226 33 H 6.548700 7.056703 7.337431 6.436875 2.751368 34 H 7.242554 7.948614 7.874380 7.026190 2.776901 35 C 7.175723 7.719379 7.980085 6.463955 3.931321 36 H 8.225346 8.736262 9.050197 7.537166 4.807391 37 H 7.315418 7.951821 8.015154 6.519788 4.147369 38 H 6.813943 7.416757 7.596087 6.228199 3.074174 39 C 7.460593 7.473466 8.426042 6.678064 6.579964 40 H 7.924437 7.969800 8.820368 7.048062 7.180066 41 H 8.360368 8.333485 9.360204 7.638077 7.232682 42 H 6.980507 6.850629 7.963705 6.256727 6.744984 21 22 23 24 25 21 C 0.000000 22 H 1.094225 0.000000 23 H 1.094514 1.767106 0.000000 24 C 2.469151 3.318145 2.560444 0.000000 25 H 3.312070 4.075703 3.596012 1.090769 0.000000 26 H 2.556310 3.596749 2.529344 1.092970 1.766203 27 C 3.229007 3.892973 2.869890 1.518179 2.169645 28 H 4.159019 4.920448 3.726833 2.143113 2.512809 29 H 3.705580 4.126917 3.494711 2.163513 2.496705 30 H 3.027354 3.618659 2.341082 2.183728 3.091587 31 C 1.520575 2.172522 2.182265 3.234769 3.895681 32 H 2.145518 2.507445 2.505320 4.167363 4.925244 33 H 2.169786 2.517012 3.090515 3.696842 4.111184 34 H 2.177495 3.088978 2.548930 3.029071 3.624241 35 C 4.771878 5.498180 5.445124 3.690972 3.018642 36 H 5.441428 6.195054 6.100973 4.570627 4.003120 37 H 5.120942 5.939216 5.622993 3.519814 2.709436 38 H 3.740971 4.516354 4.416080 2.968526 2.584066 39 C 7.604944 7.847319 8.522215 6.833415 5.968890 40 H 8.306850 8.617538 9.157354 7.246055 6.287702 41 H 8.123326 8.363292 9.077748 7.539985 6.731345 42 H 7.774494 7.872329 8.723266 7.156086 6.335498 26 27 28 29 30 26 H 0.000000 27 C 2.184598 0.000000 28 H 2.506773 1.094750 0.000000 29 H 3.088125 1.093903 1.768694 0.000000 30 H 2.564718 1.094736 1.767794 1.780403 0.000000 31 C 2.869941 4.331246 5.079157 4.967014 4.213157 32 H 3.733644 5.081706 5.825889 5.747051 4.758708 33 H 3.475010 4.957508 5.733495 5.456974 5.003507 34 H 2.337225 4.206671 4.749721 5.003189 4.184582 35 C 3.558795 5.102396 5.317738 5.496453 5.860200 36 H 4.232959 5.998647 6.153261 6.489949 6.687361 37 H 3.394465 4.756325 4.761552 5.165984 5.610849 38 H 2.726060 4.463840 4.807620 4.964294 5.083095 39 C 7.184930 8.024057 8.391551 7.900122 8.894325 40 H 7.610692 8.347160 8.594585 8.192855 9.290668 41 H 7.778210 8.821318 9.198981 8.778864 9.646612 42 H 7.631636 8.264569 8.723499 8.016076 9.107633 31 32 33 34 35 31 C 0.000000 32 H 1.095271 0.000000 33 H 1.093577 1.776693 0.000000 34 H 1.093390 1.769883 1.771772 0.000000 35 C 4.363459 5.372881 3.993469 3.886007 0.000000 36 H 4.754110 5.652993 4.338366 4.163711 1.100937 37 H 4.901798 5.926758 4.737109 4.302826 1.100587 38 H 3.273396 4.288998 2.993704 2.803004 1.101446 39 C 7.434481 8.395936 6.650109 7.412419 4.102446 40 H 8.199193 9.201191 7.493255 8.085806 4.507422 41 H 7.766059 8.660150 6.904088 7.729683 4.502445 42 H 7.736493 8.675788 6.920601 7.857208 4.857489 36 37 38 39 40 36 H 0.000000 37 H 1.754808 0.000000 38 H 1.742628 1.763501 0.000000 39 C 4.391293 4.600726 4.874971 0.000000 40 H 4.784886 4.773568 5.408537 1.099873 0.000000 41 H 4.541722 5.122369 5.270374 1.099831 1.758085 42 H 5.271667 5.378176 5.493167 1.099114 1.756503 41 42 41 H 0.000000 42 H 1.757092 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3378124 0.2546536 0.2224681 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 981.9589663765 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23790. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.06D-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= 0.002066 0.008070 -0.005204 Rot= 0.999999 -0.000866 -0.000685 -0.000330 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973222433 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23790. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000145381 0.000010156 0.000082574 2 12 0.000010441 0.000029228 0.000032886 3 17 0.000039757 -0.000026705 -0.000012780 4 17 0.000028617 0.000000722 -0.000039846 5 8 0.000119819 -0.000061943 0.000069569 6 6 -0.000066028 0.000007621 -0.000070847 7 1 0.000017042 -0.000021698 0.000000465 8 1 0.000003255 0.000011521 0.000009054 9 6 -0.000005784 0.000001438 -0.000012921 10 1 -0.000008579 0.000013774 0.000035010 11 1 0.000005808 -0.000003874 0.000002758 12 1 0.000009899 0.000000553 0.000002456 13 6 -0.000045924 0.000065552 0.000037502 14 1 0.000012346 -0.000009495 -0.000009914 15 1 0.000000870 0.000008159 0.000018625 16 6 0.000004752 0.000002435 -0.000009303 17 1 0.000011927 -0.000014033 0.000020686 18 1 0.000001073 -0.000014139 0.000002561 19 1 0.000007409 0.000001691 -0.000017978 20 8 0.000027422 -0.000068497 -0.000048992 21 6 -0.000018233 0.000033338 -0.000012781 22 1 -0.000000344 -0.000002431 0.000002032 23 1 -0.000003269 -0.000005493 -0.000002678 24 6 0.000028123 0.000005182 -0.000027025 25 1 -0.000005327 0.000005254 0.000003615 26 1 -0.000006283 0.000003592 -0.000008398 27 6 -0.000016686 -0.000012606 -0.000035559 28 1 -0.000004203 0.000000642 0.000000021 29 1 0.000004770 -0.000008103 0.000008880 30 1 0.000000938 -0.000002424 0.000001367 31 6 -0.000024633 0.000012801 -0.000000378 32 1 0.000005826 0.000005417 -0.000004925 33 1 0.000003326 -0.000001694 -0.000005867 34 1 0.000005803 -0.000008989 -0.000004092 35 6 -0.000090708 -0.000019991 -0.000031913 36 1 0.000026794 -0.000013174 -0.000001484 37 1 0.000005733 0.000012044 0.000002835 38 1 0.000039031 0.000029600 0.000001132 39 6 0.000042449 0.000045982 0.000040946 40 1 0.000000779 -0.000003883 0.000011764 41 1 0.000005674 -0.000040309 -0.000018418 42 1 -0.000028303 0.000032781 -0.000010641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145381 RMS 0.000030519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103815 RMS 0.000023107 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 17 18 19 20 21 22 23 24 25 DE= -4.51D-06 DEPred=-8.31D-06 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.1134D+00 3.0956D-01 Trust test= 5.42D-01 RLast= 1.03D-01 DXMaxT set to 6.62D-01 ITU= 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00364 0.00439 0.00507 0.00520 Eigenvalues --- 0.00540 0.00590 0.00734 0.00754 0.00862 Eigenvalues --- 0.00915 0.01038 0.01106 0.01378 0.01554 Eigenvalues --- 0.01575 0.01980 0.03995 0.04253 0.04367 Eigenvalues --- 0.04430 0.04588 0.04815 0.04823 0.05323 Eigenvalues --- 0.05335 0.05382 0.05407 0.05442 0.05500 Eigenvalues --- 0.05520 0.05537 0.05557 0.05674 0.05800 Eigenvalues --- 0.05808 0.05860 0.05898 0.06027 0.07479 Eigenvalues --- 0.08633 0.09100 0.09427 0.09581 0.09598 Eigenvalues --- 0.09681 0.09713 0.10656 0.11086 0.11431 Eigenvalues --- 0.12403 0.12852 0.12864 0.13001 0.13048 Eigenvalues --- 0.13431 0.14184 0.14783 0.15768 0.15901 Eigenvalues --- 0.15941 0.15986 0.15994 0.16002 0.16005 Eigenvalues --- 0.16007 0.16013 0.16020 0.16030 0.16041 Eigenvalues --- 0.16054 0.16102 0.16122 0.16173 0.16240 Eigenvalues --- 0.16604 0.17160 0.18841 0.21978 0.22120 Eigenvalues --- 0.22480 0.22755 0.23304 0.23825 0.24516 Eigenvalues --- 0.25035 0.30311 0.30388 0.30588 0.30914 Eigenvalues --- 0.34188 0.34195 0.34203 0.34252 0.34263 Eigenvalues --- 0.34266 0.34270 0.34283 0.34322 0.34359 Eigenvalues --- 0.34366 0.34373 0.34389 0.34406 0.34413 Eigenvalues --- 0.34430 0.34479 0.34507 0.34605 0.34865 Eigenvalues --- 0.36108 0.36547 0.36678 0.37037 0.37222 Eigenvalues --- 0.37232 0.37309 0.37442 0.37940 0.41691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.19746414D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08751 0.17061 -0.35409 -0.01118 0.10715 Iteration 1 RMS(Cart)= 0.01486109 RMS(Int)= 0.00004342 Iteration 2 RMS(Cart)= 0.00008792 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41841 0.00005 0.00016 0.00022 0.00038 4.41879 R2 4.41757 -0.00001 0.00022 -0.00030 -0.00008 4.41750 R3 3.84457 -0.00006 -0.00026 -0.00049 -0.00075 3.84382 R4 3.81748 -0.00003 -0.00039 -0.00003 -0.00042 3.81706 R5 5.57027 0.00000 -0.00288 0.00017 -0.00272 5.56755 R6 5.62961 -0.00001 -0.00104 -0.00018 -0.00121 5.62840 R7 4.03632 -0.00001 0.00025 -0.00002 0.00023 4.03655 R8 3.99077 -0.00001 0.00004 -0.00004 0.00000 3.99077 R9 2.76658 -0.00002 0.00027 -0.00012 0.00015 2.76673 R10 2.75182 0.00000 -0.00039 0.00006 -0.00033 2.75149 R11 2.06676 0.00001 0.00001 0.00000 0.00001 2.06677 R12 2.06266 0.00000 -0.00007 0.00004 -0.00002 2.06263 R13 2.86943 0.00002 -0.00006 -0.00003 -0.00009 2.86934 R14 2.06877 0.00000 0.00004 -0.00001 0.00002 2.06879 R15 2.06876 0.00000 -0.00001 0.00003 0.00001 2.06877 R16 2.06641 0.00000 -0.00005 -0.00001 -0.00006 2.06635 R17 2.06931 -0.00001 0.00001 -0.00003 -0.00001 2.06930 R18 2.06675 0.00001 0.00001 -0.00002 -0.00002 2.06673 R19 2.87384 0.00002 0.00001 0.00012 0.00013 2.87396 R20 2.06701 0.00001 0.00000 0.00001 0.00001 2.06702 R21 2.06951 0.00000 0.00000 -0.00001 0.00000 2.06950 R22 2.06638 0.00001 0.00005 0.00003 0.00008 2.06646 R23 2.75439 0.00002 0.00030 0.00002 0.00032 2.75471 R24 2.77193 0.00003 -0.00005 0.00012 0.00007 2.77200 R25 2.06779 0.00000 -0.00002 0.00002 0.00000 2.06779 R26 2.06833 0.00000 -0.00003 -0.00002 -0.00005 2.06828 R27 2.87347 0.00000 0.00000 -0.00002 -0.00002 2.87346 R28 2.06125 -0.00001 0.00003 -0.00002 0.00001 2.06127 R29 2.06541 0.00000 -0.00002 -0.00001 -0.00003 2.06538 R30 2.86894 0.00001 0.00007 -0.00001 0.00006 2.86900 R31 2.06878 0.00000 -0.00001 0.00000 -0.00001 2.06877 R32 2.06718 -0.00001 0.00004 -0.00006 -0.00002 2.06716 R33 2.06875 0.00000 -0.00002 0.00002 0.00000 2.06875 R34 2.06976 0.00000 0.00002 -0.00002 0.00000 2.06976 R35 2.06656 0.00000 -0.00002 0.00002 0.00000 2.06656 R36 2.06621 0.00000 -0.00002 0.00002 -0.00001 2.06620 R37 2.08047 0.00001 0.00002 0.00005 0.00007 2.08054 R38 2.07981 0.00000 -0.00004 0.00001 -0.00002 2.07978 R39 2.08143 -0.00002 0.00001 -0.00008 -0.00006 2.08137 R40 2.07846 0.00000 -0.00001 0.00002 0.00000 2.07846 R41 2.07838 -0.00001 -0.00003 -0.00002 -0.00005 2.07833 R42 2.07702 0.00000 -0.00001 -0.00002 -0.00003 2.07699 A1 1.91561 -0.00003 -0.00085 -0.00021 -0.00106 1.91455 A2 1.98456 0.00003 0.00100 0.00005 0.00104 1.98560 A3 1.90247 -0.00005 0.00139 -0.00076 0.00063 1.90310 A4 1.83480 0.00003 -0.00082 0.00032 -0.00050 1.83431 A5 2.09068 0.00007 0.00229 0.00034 0.00263 2.09330 A6 1.73069 -0.00004 -0.00319 0.00039 -0.00281 1.72789 A7 1.40278 -0.00001 0.00016 -0.00014 0.00002 1.40280 A8 1.63157 0.00003 -0.00059 0.00050 -0.00009 1.63148 A9 1.91043 -0.00003 0.00135 -0.00098 0.00036 1.91079 A10 1.61986 0.00002 -0.00131 0.00036 -0.00095 1.61891 A11 1.91253 -0.00002 0.00194 -0.00011 0.00183 1.91436 A12 2.61696 0.00000 -0.00105 0.00022 -0.00083 2.61613 A13 1.40573 0.00001 -0.00036 -0.00001 -0.00038 1.40536 A14 1.39405 0.00002 -0.00073 0.00013 -0.00061 1.39344 A15 2.11874 0.00010 -0.00075 0.00017 -0.00059 2.11815 A16 2.12050 -0.00007 0.00098 -0.00020 0.00078 2.12128 A17 2.01005 -0.00003 -0.00004 0.00011 0.00008 2.01013 A18 1.88373 -0.00001 -0.00017 0.00023 0.00007 1.88380 A19 1.84211 -0.00001 0.00031 -0.00044 -0.00014 1.84197 A20 1.94071 0.00003 -0.00037 0.00027 -0.00010 1.94061 A21 1.89702 0.00000 0.00027 -0.00011 0.00015 1.89718 A22 1.95902 0.00002 0.00032 0.00021 0.00054 1.95956 A23 1.93658 -0.00002 -0.00035 -0.00019 -0.00055 1.93603 A24 1.95688 0.00006 -0.00009 0.00026 0.00017 1.95705 A25 1.90811 -0.00002 0.00008 -0.00010 -0.00002 1.90809 A26 1.92919 -0.00002 -0.00037 -0.00012 -0.00049 1.92870 A27 1.88162 -0.00001 0.00004 0.00000 0.00003 1.88165 A28 1.90343 -0.00002 0.00031 -0.00006 0.00026 1.90369 A29 1.88255 0.00001 0.00005 0.00001 0.00006 1.88261 A30 1.88318 0.00000 0.00011 0.00008 0.00018 1.88336 A31 1.83365 0.00000 -0.00005 0.00000 -0.00005 1.83360 A32 1.96173 -0.00001 -0.00021 -0.00012 -0.00034 1.96140 A33 1.88061 0.00000 0.00006 0.00013 0.00019 1.88080 A34 1.95713 0.00001 0.00009 -0.00009 0.00000 1.95713 A35 1.94133 0.00000 0.00001 0.00002 0.00003 1.94137 A36 1.95101 -0.00001 0.00005 -0.00015 -0.00010 1.95091 A37 1.90641 0.00001 0.00013 0.00013 0.00026 1.90666 A38 1.93647 0.00001 -0.00003 0.00019 0.00016 1.93663 A39 1.87921 0.00000 0.00007 0.00003 0.00010 1.87931 A40 1.89276 0.00000 -0.00031 -0.00013 -0.00044 1.89231 A41 1.89637 -0.00001 0.00010 -0.00007 0.00002 1.89639 A42 2.11335 0.00002 -0.00087 -0.00016 -0.00103 2.11231 A43 2.11029 -0.00001 -0.00022 0.00029 0.00006 2.11035 A44 2.01061 -0.00001 0.00001 -0.00001 0.00000 2.01062 A45 1.83479 0.00001 -0.00023 0.00012 -0.00010 1.83469 A46 1.88084 0.00000 -0.00005 -0.00007 -0.00013 1.88071 A47 1.96303 -0.00002 0.00031 -0.00008 0.00023 1.96326 A48 1.87934 0.00000 0.00011 0.00003 0.00015 1.87948 A49 1.94306 -0.00001 -0.00003 -0.00003 -0.00006 1.94300 A50 1.95647 0.00001 -0.00012 0.00003 -0.00009 1.95638 A51 1.83940 0.00001 -0.00035 0.00011 -0.00025 1.83915 A52 1.88386 0.00001 0.00028 -0.00011 0.00017 1.88404 A53 1.94049 -0.00002 0.00022 -0.00006 0.00016 1.94065 A54 1.88421 0.00000 0.00001 0.00000 0.00001 1.88422 A55 1.94568 0.00000 -0.00029 0.00016 -0.00013 1.94555 A56 1.96448 0.00001 0.00011 -0.00009 0.00003 1.96451 A57 1.90476 0.00000 -0.00002 -0.00004 -0.00006 1.90470 A58 1.93377 -0.00001 0.00010 -0.00005 0.00006 1.93382 A59 1.96132 -0.00001 0.00029 -0.00014 0.00016 1.96147 A60 1.88191 0.00001 0.00000 0.00008 0.00008 1.88199 A61 1.87947 0.00000 -0.00017 0.00001 -0.00016 1.87931 A62 1.90020 0.00001 -0.00023 0.00014 -0.00008 1.90012 A63 1.90465 0.00001 -0.00021 0.00010 -0.00011 1.90454 A64 1.93992 -0.00001 0.00021 -0.00005 0.00016 1.94008 A65 1.95095 0.00000 0.00010 -0.00003 0.00007 1.95101 A66 1.89412 0.00000 -0.00014 0.00005 -0.00009 1.89403 A67 1.88374 0.00000 -0.00006 0.00004 -0.00001 1.88373 A68 1.88882 0.00000 0.00008 -0.00010 -0.00002 1.88879 A69 1.92081 -0.00005 -0.00070 -0.00057 -0.00127 1.91954 A70 1.97732 0.00001 -0.00002 0.00017 0.00015 1.97746 A71 2.02348 0.00007 0.00078 0.00048 0.00126 2.02474 A72 1.84491 0.00000 0.00013 -0.00018 -0.00005 1.84486 A73 1.82569 -0.00001 -0.00016 -0.00002 -0.00018 1.82551 A74 1.85743 -0.00003 -0.00007 0.00006 -0.00001 1.85742 A75 1.96421 0.00001 -0.00029 -0.00026 -0.00056 1.96366 A76 1.96508 0.00008 -0.00011 0.00066 0.00055 1.96563 A77 1.97091 -0.00008 0.00022 -0.00040 -0.00017 1.97073 A78 1.85205 -0.00003 0.00010 -0.00004 0.00006 1.85211 A79 1.85052 0.00002 0.00002 -0.00002 0.00001 1.85053 A80 1.85146 0.00000 0.00008 0.00005 0.00013 1.85160 D1 -0.46939 0.00000 -0.00241 -0.00029 -0.00270 -0.47209 D2 -2.51879 -0.00004 -0.00144 -0.00057 -0.00201 -2.52080 D3 1.85185 0.00003 0.00109 -0.00062 0.00047 1.85231 D4 0.46507 0.00000 0.00226 0.00030 0.00255 0.46762 D5 2.60585 0.00003 0.00249 0.00043 0.00292 2.60877 D6 -1.75455 0.00004 -0.00095 0.00131 0.00036 -1.75419 D7 1.84874 -0.00003 -0.01554 0.00019 -0.01534 1.83340 D8 -1.00266 -0.00003 -0.01635 -0.00014 -0.01649 -1.01915 D9 -0.24694 -0.00003 -0.01452 0.00021 -0.01430 -0.26125 D10 -3.09835 -0.00003 -0.01533 -0.00012 -0.01545 -3.11380 D11 -2.41799 -0.00010 -0.01534 -0.00045 -0.01579 -2.43378 D12 1.01379 -0.00010 -0.01615 -0.00079 -0.01694 0.99686 D13 -3.07491 0.00000 0.00360 -0.00104 0.00256 -3.07236 D14 -0.28017 0.00001 -0.00013 -0.00061 -0.00074 -0.28090 D15 -0.84924 -0.00003 0.00575 -0.00180 0.00395 -0.84529 D16 1.94550 -0.00002 0.00202 -0.00136 0.00066 1.94616 D17 1.12966 0.00001 0.00351 -0.00100 0.00251 1.13217 D18 -2.35878 0.00002 -0.00022 -0.00056 -0.00079 -2.35956 D19 0.34568 0.00000 0.00190 0.00022 0.00212 0.34780 D20 -1.26464 -0.00001 0.00312 -0.00005 0.00307 -1.26158 D21 2.22177 -0.00001 0.00392 0.00013 0.00405 2.22582 D22 -0.34648 -0.00001 -0.00192 -0.00026 -0.00218 -0.34866 D23 1.27769 0.00002 -0.00229 0.00019 -0.00211 1.27558 D24 -2.22019 0.00003 -0.00328 0.00082 -0.00246 -2.22264 D25 -3.09460 0.00002 -0.00282 0.00133 -0.00150 -3.09609 D26 -1.03350 -0.00001 -0.00315 0.00082 -0.00234 -1.03584 D27 1.12166 0.00001 -0.00262 0.00145 -0.00116 1.12050 D28 1.78330 0.00002 -0.00289 0.00142 -0.00146 1.78183 D29 -2.43879 -0.00001 -0.00321 0.00091 -0.00230 -2.44110 D30 -0.28363 0.00002 -0.00268 0.00155 -0.00113 -0.28476 D31 -0.64268 0.00001 -0.00276 0.00030 -0.00247 -0.64515 D32 1.41841 -0.00002 -0.00309 -0.00021 -0.00331 1.41511 D33 -2.70961 0.00001 -0.00256 0.00042 -0.00214 -2.71174 D34 1.34255 0.00000 0.00235 0.00020 0.00255 1.34510 D35 -2.84833 0.00002 0.00219 0.00044 0.00262 -2.84571 D36 -0.75196 0.00002 0.00238 0.00070 0.00307 -0.74889 D37 2.85074 -0.00003 0.00362 -0.00032 0.00331 2.85404 D38 -1.34015 0.00000 0.00345 -0.00008 0.00338 -1.33677 D39 0.75623 0.00000 0.00364 0.00018 0.00383 0.76005 D40 -1.05998 -0.00001 0.00276 0.00099 0.00375 -1.05623 D41 1.03232 0.00002 0.00259 0.00123 0.00382 1.03614 D42 3.12869 0.00002 0.00278 0.00149 0.00427 3.13296 D43 -2.26506 0.00001 -0.00369 0.00069 -0.00300 -2.26807 D44 -0.23908 0.00000 -0.00331 0.00044 -0.00286 -0.24194 D45 1.86232 -0.00002 -0.00375 0.00009 -0.00366 1.85866 D46 0.60358 0.00001 -0.00275 0.00095 -0.00180 0.60178 D47 2.62956 0.00000 -0.00237 0.00071 -0.00166 2.62790 D48 -1.55222 -0.00003 -0.00281 0.00035 -0.00246 -1.55468 D49 -2.69122 0.00000 -0.00119 -0.00045 -0.00164 -2.69286 D50 -0.68843 -0.00001 -0.00109 -0.00027 -0.00136 -0.68979 D51 1.42512 -0.00001 -0.00123 -0.00031 -0.00154 1.42358 D52 0.72362 -0.00003 -0.00182 -0.00078 -0.00260 0.72102 D53 2.72641 -0.00003 -0.00173 -0.00060 -0.00233 2.72408 D54 -1.44322 -0.00003 -0.00187 -0.00064 -0.00251 -1.44573 D55 1.04631 0.00001 -0.00012 0.00021 0.00009 1.04640 D56 3.13198 0.00002 -0.00008 0.00030 0.00022 3.13220 D57 -1.08150 0.00000 -0.00020 0.00019 -0.00001 -1.08151 D58 -1.06587 -0.00001 0.00013 -0.00043 -0.00030 -1.06617 D59 1.01980 0.00000 0.00017 -0.00034 -0.00017 1.01962 D60 3.08950 -0.00002 0.00005 -0.00045 -0.00040 3.08910 D61 3.09096 -0.00001 -0.00020 -0.00029 -0.00049 3.09048 D62 -1.10656 0.00000 -0.00016 -0.00020 -0.00036 -1.10691 D63 0.96315 -0.00001 -0.00027 -0.00031 -0.00059 0.96256 D64 1.10118 -0.00001 0.00061 -0.00054 0.00007 1.10125 D65 -3.10414 -0.00001 0.00081 -0.00051 0.00030 -3.10384 D66 -1.01402 -0.00001 0.00099 -0.00040 0.00059 -1.01343 D67 -1.02409 -0.00001 0.00056 -0.00048 0.00008 -1.02402 D68 1.05377 0.00000 0.00076 -0.00046 0.00030 1.05407 D69 -3.13930 -0.00001 0.00094 -0.00035 0.00060 -3.13870 D70 -3.13139 -0.00001 0.00042 -0.00061 -0.00019 -3.13158 D71 -1.05352 -0.00001 0.00062 -0.00058 0.00004 -1.05349 D72 1.03659 -0.00001 0.00080 -0.00047 0.00033 1.03692 D73 -0.77636 0.00000 -0.00298 0.00046 -0.00252 -0.77888 D74 -2.77721 0.00000 -0.00297 0.00039 -0.00258 -2.77978 D75 1.34077 -0.00001 -0.00299 0.00046 -0.00253 1.33825 D76 2.69342 0.00000 0.00059 -0.00001 0.00057 2.69399 D77 0.69257 -0.00001 0.00059 -0.00008 0.00051 0.69309 D78 -1.47263 -0.00001 0.00058 -0.00001 0.00056 -1.47207 D79 -0.14113 -0.00001 0.00828 -0.00138 0.00690 -0.13423 D80 -2.15112 -0.00001 0.00831 -0.00138 0.00694 -2.14419 D81 1.96947 -0.00001 0.00783 -0.00116 0.00668 1.97615 D82 2.67290 0.00000 0.00460 -0.00100 0.00359 2.67649 D83 0.66291 0.00000 0.00463 -0.00100 0.00363 0.66653 D84 -1.49969 0.00000 0.00415 -0.00078 0.00337 -1.49632 D85 -3.12593 0.00000 -0.00040 -0.00029 -0.00069 -3.12662 D86 -1.03759 0.00000 -0.00057 -0.00019 -0.00077 -1.03836 D87 1.07494 -0.00001 -0.00025 -0.00039 -0.00064 1.07430 D88 -1.07187 0.00000 -0.00050 -0.00020 -0.00070 -1.07257 D89 1.01648 0.00000 -0.00068 -0.00011 -0.00079 1.01569 D90 3.12901 -0.00001 -0.00036 -0.00030 -0.00066 3.12835 D91 1.03455 0.00000 -0.00047 -0.00015 -0.00062 1.03393 D92 3.12290 0.00000 -0.00064 -0.00006 -0.00071 3.12219 D93 -1.04775 -0.00001 -0.00033 -0.00025 -0.00058 -1.04833 D94 -3.13863 0.00000 0.00096 -0.00048 0.00048 -3.13815 D95 -1.06903 0.00000 0.00101 -0.00043 0.00057 -1.06846 D96 1.06102 0.00000 0.00099 -0.00038 0.00061 1.06163 D97 -1.09170 0.00000 0.00047 -0.00029 0.00018 -1.09152 D98 0.97790 0.00000 0.00052 -0.00024 0.00028 0.97818 D99 3.10794 0.00000 0.00051 -0.00019 0.00032 3.10826 D100 1.02853 0.00000 0.00036 -0.00024 0.00012 1.02865 D101 3.09813 0.00000 0.00041 -0.00019 0.00022 3.09834 D102 -1.05501 0.00000 0.00039 -0.00014 0.00026 -1.05476 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.073293 0.001800 NO RMS Displacement 0.014866 0.001200 NO Predicted change in Energy=-1.912896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623187 -0.363659 -0.022767 2 12 0 2.677076 -1.164657 0.565044 3 17 0 0.795271 -1.161313 -1.701898 4 17 0 0.099581 -1.147829 2.057435 5 8 0 -2.543420 -1.011978 -0.195360 6 6 0 -3.079182 -2.050521 0.686655 7 1 0 -3.556495 -2.810222 0.061209 8 1 0 -2.210708 -2.495185 1.175937 9 6 0 -4.035671 -1.462604 1.708902 10 1 0 -4.889412 -0.965758 1.236919 11 1 0 -4.424456 -2.264661 2.344528 12 1 0 -3.516420 -0.746756 2.352023 13 6 0 -3.332611 -0.746153 -1.389734 14 1 0 -4.389587 -0.754640 -1.103706 15 1 0 -3.073641 0.276078 -1.679707 16 6 0 -3.034565 -1.729073 -2.511331 17 1 0 -3.299779 -2.753474 -2.234365 18 1 0 -3.624777 -1.459748 -3.393619 19 1 0 -1.974650 -1.706996 -2.779452 20 8 0 -0.930519 1.612858 -0.303691 21 6 0 -1.710526 2.394668 0.647800 22 1 0 -2.589413 1.781345 0.868535 23 1 0 -2.055580 3.297594 0.134420 24 6 0 -0.055881 2.393727 -1.185161 25 1 0 0.757876 1.719773 -1.456046 26 1 0 0.366778 3.214056 -0.599528 27 6 0 -0.806261 2.880237 -2.412029 28 1 0 -0.123072 3.454250 -3.046242 29 1 0 -1.179048 2.036102 -2.999451 30 1 0 -1.647653 3.531717 -2.154963 31 6 0 -0.930451 2.718471 1.912220 32 1 0 -1.570486 3.291197 2.591896 33 1 0 -0.610127 1.806073 2.422937 34 1 0 -0.042901 3.320211 1.698536 35 6 0 2.833719 0.965238 0.606517 36 1 0 3.554294 1.274501 1.379352 37 1 0 3.206609 1.392769 -0.336581 38 1 0 1.910351 1.512730 0.853002 39 6 0 3.580684 -3.066476 0.727428 40 1 0 4.369006 -3.223585 -0.023298 41 1 0 4.055080 -3.227236 1.706545 42 1 0 2.867127 -3.891974 0.595487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.446571 0.000000 3 Cl 2.338323 2.946223 0.000000 4 Cl 2.337638 2.978421 3.823186 0.000000 5 O 2.034061 5.277794 3.665899 3.475485 0.000000 6 C 3.062792 5.825294 4.637592 3.577489 1.464091 7 H 3.820604 6.466772 4.976476 4.485015 2.079863 8 H 2.915564 5.102345 4.370018 2.815997 2.047206 9 C 3.981383 6.816022 5.921346 4.161835 2.460912 10 H 4.488877 7.598863 6.402383 5.059294 2.749043 11 H 4.864930 7.403265 6.696006 4.668688 3.399785 12 H 3.762604 6.459670 5.932691 3.650083 2.739750 13 C 3.058738 6.333454 4.160434 4.881010 1.456027 14 H 3.937901 7.272590 5.235071 5.504547 2.073559 15 H 3.026457 6.339194 4.127356 5.105202 2.035562 16 C 3.724520 6.511950 3.955398 5.570847 2.473696 17 H 4.215036 6.788507 4.425825 5.705549 2.786113 18 H 4.644739 7.447916 4.742131 6.609246 3.405686 19 H 3.351167 5.754854 3.021813 5.292502 2.735706 20 O 2.019899 4.635087 3.553781 3.775899 3.082686 21 C 3.039792 5.650371 4.944199 4.220526 3.606920 22 H 3.043272 6.042097 5.169376 4.150208 2.989421 23 H 3.934620 6.518831 5.601899 5.301367 4.349616 24 C 3.045682 4.816053 3.691855 4.804292 4.332019 25 H 2.881373 4.010993 2.891798 4.582688 4.466581 26 H 3.756691 5.085944 4.532403 5.114380 5.147035 27 C 4.032983 6.112100 4.404920 6.084568 4.804236 28 H 4.895708 6.497424 4.894287 6.875771 5.825188 29 H 3.863740 6.149811 3.975555 6.111006 4.360646 30 H 4.557384 6.939571 5.310148 6.534162 5.028679 31 C 3.652139 5.468804 5.576083 4.003790 4.578189 32 H 4.592583 6.481092 6.622562 4.772811 5.218497 33 H 3.269461 4.804446 5.272077 3.059871 4.305173 34 H 4.107374 5.366295 5.687667 4.484695 5.348580 35 C 3.756616 2.136050 3.742496 3.747762 5.784982 36 H 4.701155 2.717003 4.799949 4.273467 6.699987 37 H 4.225027 2.762926 3.768552 4.673282 6.234227 38 H 3.272098 2.799855 3.862827 3.436294 5.225830 39 C 5.053765 2.111822 4.158100 4.191444 6.525117 40 H 5.753361 2.729095 4.454463 5.183261 7.259645 41 H 5.751241 2.730596 5.148969 4.482525 7.215596 42 H 5.001353 2.734100 4.126388 4.162563 6.180117 6 7 8 9 10 6 C 0.000000 7 H 1.093689 0.000000 8 H 1.091499 1.775672 0.000000 9 C 1.518390 2.181875 2.163508 0.000000 10 H 2.180926 2.561447 3.085178 1.094759 0.000000 11 H 2.145731 2.502906 2.513847 1.094746 1.769218 12 H 2.159730 3.083396 2.478925 1.093465 1.782281 13 C 2.465156 2.532932 3.301582 3.257168 3.061236 14 H 2.569409 2.505292 3.601914 2.921855 2.402691 15 H 3.318549 3.576198 4.071763 3.928256 3.653203 16 C 3.214410 2.838883 3.855076 4.345525 4.251175 17 H 3.012501 2.310581 3.589283 4.213934 4.215765 18 H 4.158765 3.710025 4.894136 5.119040 4.825476 19 H 3.654025 3.433468 4.040058 4.944984 5.017621 20 O 4.360950 5.156796 4.550186 4.811546 4.969465 21 C 4.651283 5.553609 4.943659 4.627179 4.663136 22 H 3.867318 4.761251 4.304256 3.649806 3.601705 23 H 5.473122 6.289955 5.887708 5.390663 5.236629 24 C 5.691695 6.394438 5.841192 6.251850 6.365190 25 H 5.790449 6.437135 5.788410 6.566773 6.808524 26 H 6.422202 7.219458 6.510847 6.825068 6.962106 27 C 6.251431 6.786901 6.613708 6.802311 6.691684 28 H 7.278435 7.790267 7.588201 7.880057 7.784597 29 H 5.822231 6.205381 6.247459 6.524556 6.381598 30 H 6.425375 6.983931 6.909086 6.750950 6.499319 31 C 5.372369 6.394435 5.418799 5.212017 5.450042 32 H 5.868566 6.897530 5.991414 5.427287 5.565330 33 H 4.897369 5.963977 4.755805 4.788366 5.234689 34 H 6.252014 7.253165 6.228268 6.230381 6.486239 35 C 6.638044 7.442197 6.143696 7.368731 7.985794 36 H 7.452423 8.305768 6.891093 8.075143 8.737004 37 H 7.239781 7.972637 6.837486 8.049086 8.578118 38 H 6.133504 7.014361 5.757673 6.703757 7.247557 39 C 6.737035 7.172784 5.836759 7.845035 8.741575 40 H 7.573349 7.936723 6.727656 8.760147 9.612712 41 H 7.302228 7.798532 6.330682 8.280953 9.237899 42 H 6.225581 6.535944 5.298335 7.402038 8.314931 11 12 13 14 15 11 H 0.000000 12 H 1.768791 0.000000 13 C 4.176447 3.746269 0.000000 14 H 3.764531 3.564344 1.095027 0.000000 15 H 4.947174 4.182952 1.093666 1.768013 0.000000 16 C 5.079175 4.984912 1.520836 2.183349 2.171119 17 H 4.740263 5.010869 2.178030 2.541930 3.088198 18 H 5.849248 5.790726 2.147122 2.515117 2.500867 19 H 5.706813 5.443451 2.167624 3.089827 2.519882 20 O 5.852847 4.394028 3.537579 4.267344 2.876348 21 C 5.652756 4.004269 4.080130 4.490355 3.429839 22 H 4.681464 3.074308 3.469923 3.682605 2.998974 23 H 6.436990 4.838242 4.506189 4.837473 3.668387 24 C 7.296831 5.860857 4.542869 5.357226 3.719663 25 H 7.561524 6.233358 4.776742 5.722171 4.100586 26 H 7.851097 6.283224 5.476601 6.215123 4.651342 27 C 7.885820 6.572384 4.536324 5.269181 3.529724 28 H 8.959256 7.635741 5.539725 6.300108 4.546874 29 H 7.588632 6.468839 3.869103 4.657215 2.903255 30 H 7.845639 6.489263 4.660990 5.195787 3.585874 31 C 6.101358 4.346086 5.355081 5.755340 4.843603 32 H 6.250912 4.488793 5.937900 6.162273 5.440314 33 H 5.579080 3.868915 5.335001 5.768776 5.024090 34 H 7.127842 5.388191 6.074119 6.584122 5.464857 35 C 8.132284 6.804556 6.703544 7.619646 6.371709 36 H 8.781668 7.417990 7.692876 8.566694 7.367783 37 H 8.876840 7.550184 6.960281 7.931081 6.518630 38 H 7.524833 6.066481 6.133602 6.975593 5.725741 39 C 8.206107 7.641289 7.593413 8.498403 7.826047 40 H 9.157025 8.599813 8.204859 9.163838 8.389537 41 H 8.557809 7.993563 8.385743 9.237080 8.634731 42 H 7.672971 7.329904 7.230079 8.086410 7.605386 16 17 18 19 20 16 C 0.000000 17 H 1.093822 0.000000 18 H 1.095134 1.767264 0.000000 19 H 1.093525 1.774318 1.777991 0.000000 20 O 4.524289 5.329704 5.123240 4.270952 0.000000 21 C 5.360824 6.110316 5.903723 5.351586 1.457729 22 H 4.893331 5.540504 5.453680 5.084709 2.038243 23 H 5.764182 6.616237 6.127132 5.791643 2.072690 24 C 5.256308 6.173928 5.697682 4.799934 1.466881 25 H 5.233620 6.089358 5.750756 4.578301 2.046956 26 H 6.297511 7.192200 6.751585 5.869506 2.081906 27 C 5.120639 6.163432 5.267165 4.747930 2.463083 28 H 5.969067 7.020431 6.044004 5.489807 3.400630 29 H 4.225842 5.293665 4.284614 3.833035 2.740077 30 H 5.452195 6.499188 5.509810 5.285927 2.761070 31 C 6.616325 7.262924 7.271096 6.533522 2.476418 32 H 7.306816 7.925989 7.913152 7.348242 3.407463 33 H 6.536219 7.050827 7.320248 6.424051 2.752178 34 H 7.222763 7.935025 7.849070 7.004059 2.777019 35 C 7.170568 7.714871 7.974573 6.459569 3.926497 36 H 8.220216 8.732804 9.044138 7.533539 4.802152 37 H 7.309425 7.945187 8.009380 6.513187 4.143108 38 H 6.802957 7.407955 7.583341 6.217282 3.068959 39 C 7.485969 7.497397 8.454778 6.708810 6.581058 40 H 7.952153 7.995004 8.852726 7.080847 7.180164 41 H 8.384393 8.357582 9.387007 7.667656 7.233516 42 H 7.011451 6.880042 7.998345 6.293421 6.747875 21 22 23 24 25 21 C 0.000000 22 H 1.094226 0.000000 23 H 1.094485 1.767177 0.000000 24 C 2.469332 3.318353 2.560678 0.000000 25 H 3.312803 4.075759 3.596476 1.090776 0.000000 26 H 2.557815 3.598185 2.532485 1.092953 1.766200 27 C 3.227387 3.892210 2.866947 1.518211 2.169586 28 H 4.157966 4.920055 3.725016 2.143093 2.512610 29 H 3.703172 4.124966 3.490103 2.163573 2.496766 30 H 3.025279 3.618322 2.337197 2.183867 3.091633 31 C 1.520567 2.172473 2.182172 3.234827 3.897828 32 H 2.145433 2.507556 2.504904 4.167210 4.927116 33 H 2.169892 2.516813 3.090515 3.697418 4.114048 34 H 2.177533 3.088970 2.549088 3.028903 3.626849 35 C 4.763942 5.490450 5.437648 3.687883 3.022021 36 H 5.432152 6.185706 6.092081 4.567577 4.007206 37 H 5.113807 5.932720 5.616123 3.516510 2.712273 38 H 3.732382 4.507801 4.408028 2.965861 2.588970 39 C 7.604429 7.848017 8.521768 6.833478 5.970258 40 H 8.305170 8.617672 9.155652 7.244566 6.287273 41 H 8.122128 8.362860 9.076627 7.540371 6.733976 42 H 7.776858 7.876226 8.725567 7.157145 6.336358 26 27 28 29 30 26 H 0.000000 27 C 2.184632 0.000000 28 H 2.506803 1.094744 0.000000 29 H 3.088169 1.093892 1.768735 0.000000 30 H 2.564804 1.094737 1.767690 1.780341 0.000000 31 C 2.870067 4.329055 5.077360 4.965072 4.209243 32 H 3.734184 5.078601 5.823246 5.743836 4.753575 33 H 3.474486 4.956732 5.732856 5.457003 5.001147 34 H 2.336708 4.203932 4.747349 5.001085 4.179644 35 C 3.549299 5.101793 5.317936 5.500187 5.856218 36 H 4.223517 5.997282 6.153065 6.492957 6.681816 37 H 3.383913 4.756382 4.762221 5.170952 5.607626 38 H 2.717898 4.462116 4.807122 4.965854 5.077751 39 C 7.178794 8.029002 8.395134 7.910814 8.898305 40 H 7.602176 8.351411 8.597118 8.203822 9.293991 41 H 7.772502 8.825900 9.202619 8.788926 9.649656 42 H 7.627284 8.270537 8.727571 8.027278 9.113693 31 32 33 34 35 31 C 0.000000 32 H 1.095271 0.000000 33 H 1.093577 1.776635 0.000000 34 H 1.093388 1.769873 1.771755 0.000000 35 C 4.352891 5.361795 3.983273 3.874706 0.000000 36 H 4.741512 5.639211 4.325973 4.150496 1.100975 37 H 4.891815 5.916134 4.727921 4.291393 1.100574 38 H 3.262807 4.278192 2.983883 2.792330 1.101413 39 C 7.430995 8.392307 6.646758 7.406970 4.102109 40 H 8.193809 9.195607 7.488210 8.077803 4.505553 41 H 7.762040 8.655681 6.900114 7.724156 4.503179 42 H 7.736496 8.676175 6.920882 7.854973 4.857339 36 37 38 39 40 36 H 0.000000 37 H 1.754793 0.000000 38 H 1.742511 1.763458 0.000000 39 C 4.389737 4.599664 4.875953 0.000000 40 H 4.781628 4.770748 5.407917 1.099874 0.000000 41 H 4.541309 5.122374 5.272161 1.099803 1.758102 42 H 5.270589 5.377035 5.494776 1.099098 1.756496 41 42 41 H 0.000000 42 H 1.757145 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3382195 0.2547389 0.2224403 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.2465800512 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8785 LenP2D= 23794. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.05D-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= -0.000288 -0.003131 0.003204 Rot= 1.000000 0.000464 0.000296 0.000114 Ang= 0.06 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973225364 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8785 LenP2D= 23794. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000076482 -0.000012743 0.000045104 2 12 -0.000015054 0.000033725 0.000018132 3 17 0.000013052 -0.000020189 -0.000026024 4 17 0.000009576 -0.000018478 -0.000031550 5 8 0.000021156 -0.000116365 0.000056871 6 6 -0.000002259 0.000063408 -0.000023577 7 1 0.000013291 -0.000009812 0.000001142 8 1 -0.000001897 -0.000006271 0.000022769 9 6 -0.000002811 -0.000002814 -0.000010223 10 1 -0.000002615 0.000008244 0.000012792 11 1 0.000005203 -0.000003607 -0.000001817 12 1 0.000006045 0.000002482 0.000000956 13 6 -0.000018081 0.000071148 0.000004819 14 1 0.000003282 -0.000021932 -0.000010929 15 1 0.000000954 -0.000007054 0.000006880 16 6 -0.000001437 0.000009756 -0.000005322 17 1 0.000011031 -0.000009647 0.000018092 18 1 0.000000832 -0.000013211 0.000001403 19 1 0.000002414 -0.000018711 -0.000000434 20 8 0.000006435 0.000003679 0.000014566 21 6 0.000010004 0.000034657 -0.000035607 22 1 0.000002189 -0.000005137 0.000001084 23 1 -0.000010231 -0.000003650 -0.000001199 24 6 0.000011496 0.000007861 -0.000038701 25 1 0.000005451 0.000005552 0.000015071 26 1 0.000000126 0.000002802 -0.000003405 27 6 -0.000022942 -0.000017428 -0.000028616 28 1 0.000000293 -0.000002982 0.000000188 29 1 0.000000977 0.000000098 -0.000000323 30 1 0.000007504 -0.000001643 -0.000000115 31 6 -0.000015126 0.000015191 0.000002380 32 1 0.000001971 0.000002116 -0.000005839 33 1 0.000007504 0.000001934 -0.000004679 34 1 0.000001442 -0.000008653 -0.000001823 35 6 -0.000043573 -0.000019001 0.000000148 36 1 0.000019550 0.000000579 -0.000008903 37 1 0.000003753 0.000009275 -0.000005581 38 1 0.000025624 0.000010174 -0.000004736 39 6 0.000035083 0.000066889 0.000034490 40 1 0.000006547 -0.000013838 0.000012662 41 1 0.000007890 -0.000039760 -0.000011612 42 1 -0.000028167 0.000023358 -0.000008531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116365 RMS 0.000022594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076890 RMS 0.000015547 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 17 18 19 20 21 22 23 24 25 26 DE= -2.93D-06 DEPred=-1.91D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.1134D+00 1.3583D-01 Trust test= 1.53D+00 RLast= 4.53D-02 DXMaxT set to 6.62D-01 ITU= 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00349 0.00408 0.00509 0.00516 Eigenvalues --- 0.00521 0.00548 0.00705 0.00756 0.00855 Eigenvalues --- 0.00914 0.00979 0.01072 0.01364 0.01512 Eigenvalues --- 0.01589 0.01975 0.03868 0.04198 0.04369 Eigenvalues --- 0.04453 0.04544 0.04711 0.04805 0.05299 Eigenvalues --- 0.05329 0.05353 0.05389 0.05445 0.05497 Eigenvalues --- 0.05521 0.05537 0.05548 0.05652 0.05800 Eigenvalues --- 0.05807 0.05860 0.05895 0.05910 0.07457 Eigenvalues --- 0.08511 0.08998 0.09441 0.09582 0.09616 Eigenvalues --- 0.09677 0.09706 0.10529 0.11084 0.11329 Eigenvalues --- 0.12334 0.12731 0.12854 0.12945 0.13051 Eigenvalues --- 0.13479 0.14193 0.14799 0.15468 0.15905 Eigenvalues --- 0.15939 0.15950 0.15993 0.16003 0.16006 Eigenvalues --- 0.16011 0.16013 0.16021 0.16030 0.16041 Eigenvalues --- 0.16048 0.16100 0.16111 0.16147 0.16196 Eigenvalues --- 0.16604 0.17051 0.18711 0.21937 0.22103 Eigenvalues --- 0.22542 0.22727 0.23179 0.23526 0.24581 Eigenvalues --- 0.25046 0.30314 0.30371 0.30588 0.30905 Eigenvalues --- 0.34188 0.34191 0.34203 0.34252 0.34262 Eigenvalues --- 0.34264 0.34270 0.34284 0.34322 0.34359 Eigenvalues --- 0.34366 0.34373 0.34390 0.34407 0.34412 Eigenvalues --- 0.34430 0.34484 0.34504 0.34606 0.34865 Eigenvalues --- 0.36125 0.36529 0.36719 0.37037 0.37219 Eigenvalues --- 0.37232 0.37308 0.37436 0.37838 0.41665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.72905224D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75839 -0.46923 -0.40033 -0.00043 0.11161 Iteration 1 RMS(Cart)= 0.00317328 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41879 0.00003 0.00042 -0.00006 0.00035 4.41914 R2 4.41750 -0.00002 -0.00026 -0.00007 -0.00034 4.41716 R3 3.84382 -0.00002 -0.00074 0.00003 -0.00071 3.84311 R4 3.81706 0.00004 -0.00035 0.00021 -0.00014 3.81692 R5 5.56755 0.00001 -0.00044 0.00067 0.00023 5.56779 R6 5.62840 0.00000 -0.00061 0.00018 -0.00043 5.62797 R7 4.03655 -0.00001 -0.00010 -0.00002 -0.00011 4.03644 R8 3.99077 -0.00001 0.00001 -0.00006 -0.00005 3.99072 R9 2.76673 -0.00005 -0.00006 -0.00009 -0.00016 2.76657 R10 2.75149 0.00001 0.00009 0.00004 0.00013 2.75162 R11 2.06677 0.00000 0.00001 0.00000 0.00002 2.06679 R12 2.06263 0.00001 0.00002 0.00003 0.00005 2.06268 R13 2.86934 -0.00001 -0.00003 0.00001 -0.00002 2.86932 R14 2.06879 0.00000 -0.00004 0.00003 -0.00001 2.06879 R15 2.06877 0.00000 0.00003 -0.00003 0.00000 2.06878 R16 2.06635 0.00000 0.00000 0.00001 0.00001 2.06636 R17 2.06930 -0.00001 -0.00004 -0.00001 -0.00005 2.06925 R18 2.06673 0.00000 -0.00002 0.00000 -0.00002 2.06671 R19 2.87396 0.00001 0.00010 -0.00007 0.00003 2.87400 R20 2.06702 0.00001 -0.00003 0.00004 0.00001 2.06703 R21 2.06950 0.00000 0.00003 -0.00004 -0.00001 2.06950 R22 2.06646 0.00000 0.00002 -0.00001 0.00001 2.06647 R23 2.75471 0.00000 0.00010 -0.00010 0.00000 2.75471 R24 2.77200 0.00003 0.00010 0.00006 0.00016 2.77216 R25 2.06779 0.00000 0.00000 0.00001 0.00001 2.06780 R26 2.06828 0.00000 -0.00002 0.00002 0.00000 2.06828 R27 2.87346 0.00001 -0.00003 0.00004 0.00001 2.87347 R28 2.06127 0.00000 -0.00001 -0.00004 -0.00005 2.06122 R29 2.06538 0.00000 0.00000 0.00000 0.00001 2.06539 R30 2.86900 0.00001 0.00002 -0.00002 0.00000 2.86900 R31 2.06877 0.00000 -0.00002 0.00002 0.00000 2.06877 R32 2.06716 -0.00001 -0.00004 0.00000 -0.00005 2.06711 R33 2.06875 0.00000 0.00002 -0.00001 0.00001 2.06877 R34 2.06976 0.00000 -0.00001 0.00000 -0.00002 2.06974 R35 2.06656 0.00000 0.00001 0.00002 0.00002 2.06658 R36 2.06620 -0.00001 0.00001 -0.00001 0.00000 2.06620 R37 2.08054 0.00001 0.00008 0.00000 0.00008 2.08062 R38 2.07978 0.00001 0.00000 0.00002 0.00002 2.07980 R39 2.08137 -0.00002 -0.00013 0.00004 -0.00008 2.08129 R40 2.07846 0.00000 -0.00002 0.00003 0.00001 2.07847 R41 2.07833 -0.00001 -0.00007 0.00000 -0.00007 2.07826 R42 2.07699 0.00001 0.00001 0.00002 0.00003 2.07702 A1 1.91455 0.00000 -0.00036 0.00005 -0.00032 1.91423 A2 1.98560 -0.00001 -0.00002 0.00024 0.00022 1.98582 A3 1.90310 -0.00004 -0.00080 -0.00068 -0.00148 1.90162 A4 1.83431 -0.00001 0.00045 0.00022 0.00067 1.83498 A5 2.09330 0.00003 0.00033 0.00006 0.00038 2.09369 A6 1.72789 0.00004 0.00057 0.00020 0.00077 1.72866 A7 1.40280 0.00000 -0.00003 -0.00012 -0.00015 1.40265 A8 1.63148 0.00003 0.00045 0.00055 0.00099 1.63247 A9 1.91079 -0.00003 -0.00066 -0.00106 -0.00173 1.90906 A10 1.61891 0.00003 0.00063 0.00022 0.00085 1.61977 A11 1.91436 -0.00002 -0.00008 -0.00017 -0.00025 1.91410 A12 2.61613 -0.00001 -0.00018 0.00037 0.00020 2.61633 A13 1.40536 -0.00001 0.00030 -0.00010 0.00020 1.40555 A14 1.39344 0.00000 0.00043 0.00000 0.00042 1.39387 A15 2.11815 0.00005 0.00051 0.00000 0.00050 2.11865 A16 2.12128 -0.00006 -0.00025 -0.00011 -0.00036 2.12092 A17 2.01013 0.00001 -0.00003 0.00005 0.00003 2.01015 A18 1.88380 -0.00001 0.00007 -0.00014 -0.00007 1.88373 A19 1.84197 0.00001 -0.00029 0.00030 0.00001 1.84198 A20 1.94061 0.00001 0.00025 -0.00004 0.00020 1.94081 A21 1.89718 0.00000 -0.00005 -0.00005 -0.00010 1.89707 A22 1.95956 0.00001 0.00020 -0.00007 0.00013 1.95969 A23 1.93603 -0.00001 -0.00020 0.00003 -0.00017 1.93586 A24 1.95705 0.00002 0.00028 0.00004 0.00031 1.95737 A25 1.90809 -0.00002 -0.00021 0.00002 -0.00019 1.90790 A26 1.92870 -0.00001 -0.00003 -0.00002 -0.00005 1.92865 A27 1.88165 0.00000 -0.00002 0.00000 -0.00003 1.88162 A28 1.90369 -0.00001 -0.00001 -0.00005 -0.00006 1.90363 A29 1.88261 0.00001 -0.00001 0.00002 0.00001 1.88262 A30 1.88336 0.00002 0.00001 0.00002 0.00003 1.88339 A31 1.83360 0.00001 0.00007 0.00005 0.00012 1.83372 A32 1.96140 -0.00004 -0.00008 -0.00020 -0.00028 1.96111 A33 1.88080 0.00000 0.00009 0.00007 0.00016 1.88096 A34 1.95713 -0.00001 0.00002 -0.00014 -0.00013 1.95700 A35 1.94137 0.00001 -0.00009 0.00021 0.00012 1.94149 A36 1.95091 -0.00002 -0.00004 -0.00013 -0.00017 1.95074 A37 1.90666 0.00001 0.00023 -0.00012 0.00011 1.90677 A38 1.93663 0.00002 -0.00009 0.00019 0.00010 1.93673 A39 1.87931 0.00000 0.00003 0.00003 0.00006 1.87937 A40 1.89231 -0.00001 -0.00002 -0.00009 -0.00011 1.89220 A41 1.89639 -0.00001 -0.00011 0.00012 0.00001 1.89641 A42 2.11231 0.00003 0.00002 -0.00006 -0.00004 2.11227 A43 2.11035 -0.00002 0.00021 0.00016 0.00037 2.11072 A44 2.01062 -0.00001 -0.00018 0.00010 -0.00008 2.01054 A45 1.83469 0.00000 -0.00004 0.00003 -0.00001 1.83468 A46 1.88071 0.00001 -0.00002 0.00011 0.00009 1.88080 A47 1.96326 -0.00001 -0.00012 -0.00005 -0.00017 1.96309 A48 1.87948 0.00000 0.00007 -0.00004 0.00003 1.87951 A49 1.94300 0.00000 0.00007 -0.00015 -0.00008 1.94293 A50 1.95638 0.00001 0.00004 0.00009 0.00014 1.95652 A51 1.83915 -0.00001 -0.00006 0.00010 0.00004 1.83919 A52 1.88404 0.00000 -0.00004 -0.00007 -0.00011 1.88392 A53 1.94065 0.00000 -0.00016 -0.00002 -0.00017 1.94048 A54 1.88422 -0.00001 0.00008 -0.00002 0.00006 1.88428 A55 1.94555 0.00001 0.00016 0.00002 0.00018 1.94573 A56 1.96451 0.00000 0.00001 0.00000 0.00001 1.96452 A57 1.90470 -0.00001 -0.00004 0.00003 -0.00001 1.90469 A58 1.93382 0.00001 -0.00004 -0.00002 -0.00007 1.93376 A59 1.96147 -0.00001 -0.00016 -0.00001 -0.00017 1.96130 A60 1.88199 0.00000 0.00011 -0.00002 0.00009 1.88208 A61 1.87931 0.00000 0.00001 0.00000 0.00001 1.87933 A62 1.90012 0.00001 0.00013 0.00002 0.00016 1.90027 A63 1.90454 0.00000 0.00008 0.00010 0.00018 1.90472 A64 1.94008 0.00000 0.00004 -0.00010 -0.00005 1.94002 A65 1.95101 0.00000 -0.00008 0.00003 -0.00005 1.95096 A66 1.89403 0.00000 0.00005 0.00000 0.00004 1.89407 A67 1.88373 0.00000 0.00005 0.00000 0.00005 1.88378 A68 1.88879 -0.00001 -0.00013 -0.00002 -0.00016 1.88863 A69 1.91954 -0.00002 -0.00091 -0.00008 -0.00099 1.91855 A70 1.97746 0.00000 0.00012 0.00011 0.00023 1.97770 A71 2.02474 0.00003 0.00083 0.00003 0.00087 2.02561 A72 1.84486 0.00000 -0.00018 -0.00012 -0.00030 1.84456 A73 1.82551 0.00000 0.00000 0.00000 0.00001 1.82552 A74 1.85742 -0.00001 0.00005 0.00003 0.00008 1.85750 A75 1.96366 0.00002 -0.00016 -0.00005 -0.00021 1.96344 A76 1.96563 0.00008 0.00086 0.00053 0.00139 1.96702 A77 1.97073 -0.00007 -0.00078 -0.00035 -0.00112 1.96961 A78 1.85211 -0.00004 0.00007 -0.00006 0.00001 1.85212 A79 1.85053 0.00001 -0.00002 -0.00007 -0.00010 1.85043 A80 1.85160 0.00000 0.00005 -0.00001 0.00003 1.85163 D1 -0.47209 -0.00001 0.00052 -0.00025 0.00027 -0.47182 D2 -2.52080 0.00001 0.00021 -0.00071 -0.00050 -2.52130 D3 1.85231 -0.00001 0.00000 -0.00067 -0.00067 1.85164 D4 0.46762 0.00001 -0.00051 0.00028 -0.00023 0.46739 D5 2.60877 -0.00001 -0.00047 0.00073 0.00026 2.60903 D6 -1.75419 0.00005 0.00074 0.00116 0.00190 -1.75230 D7 1.83340 0.00000 0.00055 0.00031 0.00085 1.83425 D8 -1.01915 0.00000 -0.00042 0.00055 0.00013 -1.01901 D9 -0.26125 0.00002 0.00071 -0.00004 0.00067 -0.26058 D10 -3.11380 0.00001 -0.00026 0.00021 -0.00005 -3.11385 D11 -2.43378 -0.00002 -0.00007 -0.00028 -0.00034 -2.43413 D12 0.99686 -0.00003 -0.00103 -0.00003 -0.00106 0.99579 D13 -3.07236 0.00000 -0.00063 -0.00139 -0.00202 -3.07437 D14 -0.28090 0.00000 -0.00049 -0.00067 -0.00116 -0.28206 D15 -0.84529 -0.00002 -0.00168 -0.00193 -0.00361 -0.84890 D16 1.94616 -0.00002 -0.00154 -0.00122 -0.00275 1.94341 D17 1.13217 0.00001 -0.00059 -0.00150 -0.00208 1.13009 D18 -2.35956 0.00001 -0.00045 -0.00078 -0.00123 -2.36079 D19 0.34780 0.00001 -0.00030 0.00016 -0.00014 0.34766 D20 -1.26158 -0.00002 -0.00087 0.00003 -0.00084 -1.26241 D21 2.22582 -0.00001 -0.00036 0.00001 -0.00035 2.22547 D22 -0.34866 -0.00001 0.00026 -0.00015 0.00010 -0.34855 D23 1.27558 0.00002 0.00060 0.00036 0.00096 1.27655 D24 -2.22264 0.00002 0.00097 0.00100 0.00197 -2.22067 D25 -3.09609 0.00002 0.00133 0.00119 0.00252 -3.09357 D26 -1.03584 0.00000 0.00056 0.00105 0.00162 -1.03422 D27 1.12050 0.00001 0.00144 0.00123 0.00267 1.12317 D28 1.78183 0.00001 0.00131 0.00128 0.00259 1.78442 D29 -2.44110 0.00000 0.00054 0.00114 0.00169 -2.43941 D30 -0.28476 0.00001 0.00142 0.00132 0.00274 -0.28202 D31 -0.64515 0.00001 0.00021 0.00041 0.00062 -0.64453 D32 1.41511 -0.00001 -0.00056 0.00027 -0.00029 1.41482 D33 -2.71174 0.00000 0.00032 0.00044 0.00076 -2.71098 D34 1.34510 0.00000 -0.00011 0.00036 0.00025 1.34535 D35 -2.84571 0.00002 0.00048 0.00062 0.00110 -2.84461 D36 -0.74889 0.00002 0.00060 0.00074 0.00134 -0.74755 D37 2.85404 -0.00002 -0.00040 -0.00019 -0.00059 2.85345 D38 -1.33677 0.00000 0.00019 0.00007 0.00026 -1.33651 D39 0.76005 0.00000 0.00031 0.00019 0.00050 0.76055 D40 -1.05623 -0.00001 0.00088 0.00085 0.00174 -1.05450 D41 1.03614 0.00002 0.00148 0.00112 0.00259 1.03873 D42 3.13296 0.00001 0.00160 0.00123 0.00283 3.13579 D43 -2.26807 0.00001 0.00139 0.00023 0.00162 -2.26645 D44 -0.24194 0.00001 0.00122 0.00025 0.00147 -0.24047 D45 1.85866 0.00000 0.00094 0.00044 0.00138 1.86004 D46 0.60178 0.00000 0.00226 -0.00003 0.00223 0.60401 D47 2.62790 0.00000 0.00209 -0.00001 0.00208 2.62998 D48 -1.55468 0.00000 0.00181 0.00018 0.00199 -1.55269 D49 -2.69286 -0.00001 -0.00035 -0.00014 -0.00049 -2.69335 D50 -0.68979 0.00001 -0.00021 -0.00002 -0.00023 -0.69002 D51 1.42358 0.00001 -0.00033 0.00016 -0.00016 1.42342 D52 0.72102 -0.00002 -0.00135 0.00010 -0.00125 0.71977 D53 2.72408 -0.00001 -0.00121 0.00022 -0.00099 2.72309 D54 -1.44573 0.00000 -0.00133 0.00040 -0.00092 -1.44665 D55 1.04640 -0.00001 0.00011 -0.00039 -0.00028 1.04612 D56 3.13220 0.00000 0.00012 -0.00036 -0.00024 3.13196 D57 -1.08151 -0.00001 -0.00004 -0.00033 -0.00038 -1.08189 D58 -1.06617 0.00000 -0.00029 -0.00012 -0.00042 -1.06659 D59 1.01962 0.00000 -0.00028 -0.00009 -0.00037 1.01925 D60 3.08910 -0.00001 -0.00044 -0.00007 -0.00051 3.08858 D61 3.09048 0.00000 -0.00022 -0.00003 -0.00025 3.09023 D62 -1.10691 0.00001 -0.00021 0.00001 -0.00021 -1.10712 D63 0.96256 0.00000 -0.00037 0.00003 -0.00035 0.96221 D64 1.10125 -0.00001 -0.00067 -0.00015 -0.00082 1.10043 D65 -3.10384 -0.00001 -0.00051 -0.00027 -0.00078 -3.10462 D66 -1.01343 0.00000 -0.00055 -0.00008 -0.00063 -1.01407 D67 -1.02402 0.00000 -0.00064 0.00007 -0.00057 -1.02459 D68 1.05407 0.00000 -0.00048 -0.00005 -0.00053 1.05355 D69 -3.13870 0.00001 -0.00052 0.00014 -0.00038 -3.13908 D70 -3.13158 -0.00001 -0.00070 -0.00007 -0.00078 -3.13235 D71 -1.05349 -0.00001 -0.00054 -0.00019 -0.00073 -1.05422 D72 1.03692 0.00000 -0.00058 0.00000 -0.00059 1.03634 D73 -0.77888 0.00000 -0.00005 0.00058 0.00053 -0.77835 D74 -2.77978 0.00000 -0.00010 0.00056 0.00046 -2.77933 D75 1.33825 -0.00001 -0.00005 0.00039 0.00033 1.33858 D76 2.69399 0.00000 -0.00026 -0.00011 -0.00037 2.69362 D77 0.69309 0.00000 -0.00031 -0.00013 -0.00044 0.69265 D78 -1.47207 -0.00001 -0.00026 -0.00030 -0.00056 -1.47263 D79 -0.13423 -0.00002 -0.00139 -0.00164 -0.00303 -0.13725 D80 -2.14419 -0.00001 -0.00144 -0.00162 -0.00306 -2.14725 D81 1.97615 -0.00001 -0.00132 -0.00156 -0.00289 1.97326 D82 2.67649 -0.00001 -0.00122 -0.00100 -0.00222 2.67428 D83 0.66653 0.00000 -0.00127 -0.00098 -0.00225 0.66428 D84 -1.49632 0.00000 -0.00115 -0.00092 -0.00208 -1.49839 D85 -3.12662 0.00001 -0.00055 0.00036 -0.00019 -3.12681 D86 -1.03836 0.00001 -0.00041 0.00036 -0.00006 -1.03842 D87 1.07430 0.00000 -0.00061 0.00028 -0.00034 1.07397 D88 -1.07257 0.00000 -0.00063 0.00026 -0.00037 -1.07294 D89 1.01569 0.00000 -0.00049 0.00026 -0.00023 1.01545 D90 3.12835 -0.00001 -0.00069 0.00018 -0.00051 3.12784 D91 1.03393 0.00000 -0.00046 0.00017 -0.00029 1.03364 D92 3.12219 0.00000 -0.00032 0.00017 -0.00015 3.12204 D93 -1.04833 -0.00001 -0.00052 0.00009 -0.00043 -1.04876 D94 -3.13815 0.00000 -0.00083 0.00014 -0.00069 -3.13885 D95 -1.06846 0.00000 -0.00075 0.00012 -0.00063 -1.06909 D96 1.06163 0.00000 -0.00072 0.00012 -0.00060 1.06103 D97 -1.09152 0.00000 -0.00091 0.00026 -0.00065 -1.09216 D98 0.97818 0.00000 -0.00082 0.00024 -0.00058 0.97760 D99 3.10826 0.00000 -0.00079 0.00024 -0.00055 3.10772 D100 1.02865 0.00000 -0.00067 0.00024 -0.00043 1.02822 D101 3.09834 0.00000 -0.00059 0.00022 -0.00037 3.09798 D102 -1.05476 0.00000 -0.00056 0.00023 -0.00033 -1.05509 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.014522 0.001800 NO RMS Displacement 0.003174 0.001200 NO Predicted change in Energy=-3.734004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623935 -0.363771 -0.021432 2 12 0 2.677732 -1.162874 0.564464 3 17 0 0.794570 -1.159890 -1.701513 4 17 0 0.101034 -1.147954 2.057797 5 8 0 -2.543728 -1.012314 -0.193645 6 6 0 -3.079845 -2.050661 0.688247 7 1 0 -3.555656 -2.811116 0.062560 8 1 0 -2.211667 -2.494426 1.178926 9 6 0 -4.038009 -1.463089 1.709107 10 1 0 -4.891557 -0.966790 1.236212 11 1 0 -4.426991 -2.265367 2.344338 12 1 0 -3.519951 -0.746859 2.352775 13 6 0 -3.333017 -0.745828 -1.387890 14 1 0 -4.389990 -0.755057 -1.101969 15 1 0 -3.074401 0.276663 -1.677227 16 6 0 -3.034481 -1.728129 -2.509922 17 1 0 -3.298715 -2.752805 -2.233017 18 1 0 -3.625180 -1.459128 -3.391979 19 1 0 -1.974660 -1.705211 -2.778369 20 8 0 -0.929995 1.612746 -0.303223 21 6 0 -1.711772 2.394877 0.646549 22 1 0 -2.591046 1.781594 0.865887 23 1 0 -2.055894 3.297670 0.132312 24 6 0 -0.054109 2.393499 -1.183697 25 1 0 0.761517 1.720446 -1.451064 26 1 0 0.365448 3.215577 -0.598282 27 6 0 -0.802088 2.876577 -2.413381 28 1 0 -0.118373 3.451187 -3.046485 29 1 0 -1.171364 2.030746 -3.000538 30 1 0 -1.645549 3.526624 -2.159458 31 6 0 -0.933913 2.718805 1.912309 32 1 0 -1.574859 3.291950 2.590757 33 1 0 -0.614735 1.806414 2.423781 34 1 0 -0.045708 3.320066 1.700003 35 6 0 2.835680 0.966841 0.607196 36 1 0 3.558967 1.274040 1.378376 37 1 0 3.206792 1.395106 -0.336282 38 1 0 1.913910 1.515444 0.856971 39 6 0 3.580268 -3.065489 0.723127 40 1 0 4.367813 -3.221715 -0.028604 41 1 0 4.055072 -3.229781 1.701420 42 1 0 2.865356 -3.889521 0.589264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.447150 0.000000 3 Cl 2.338510 2.946347 0.000000 4 Cl 2.337460 2.978194 3.822767 0.000000 5 O 2.033684 5.278356 3.666016 3.475940 0.000000 6 C 3.062799 5.826936 4.638482 3.578902 1.464008 7 H 3.819888 6.467127 4.976240 4.485361 2.079743 8 H 2.915724 5.104588 4.372113 2.816734 2.047162 9 C 3.982357 6.819201 5.922675 4.165641 2.461004 10 H 4.489755 7.601567 6.403089 5.062982 2.749339 11 H 4.865817 7.406789 6.697439 4.672657 3.399732 12 H 3.764376 6.463931 5.934892 3.655054 2.740025 13 C 3.058153 6.333618 4.160142 4.881308 1.456095 14 H 3.937491 7.272964 5.234788 5.505251 2.073624 15 H 3.025986 6.339122 4.127131 5.105225 2.035703 16 C 3.723545 6.511585 3.954497 5.570647 2.473534 17 H 4.213435 6.787613 4.424347 5.704816 2.785382 18 H 4.644121 7.447678 4.741456 6.609202 3.405660 19 H 3.350317 5.754426 3.020865 5.292216 2.735826 20 O 2.019827 4.633858 3.552021 3.776096 3.083355 21 C 3.039692 5.650847 4.942824 4.222503 3.606525 22 H 3.042935 6.043241 5.167810 4.153336 2.988439 23 H 3.934501 6.518468 5.599813 5.303151 4.349735 24 C 3.045997 4.813191 3.689846 4.803462 4.333355 25 H 2.882236 4.005966 2.891393 4.579963 4.469197 26 H 3.758107 5.086204 4.532768 5.115181 5.148019 27 C 4.031503 6.106870 4.398766 6.083084 4.804582 28 H 4.894941 6.492050 4.889218 6.874150 5.826138 29 H 3.861148 6.141985 3.966424 6.108182 4.361450 30 H 4.555219 6.935553 5.303518 6.533565 5.027236 31 C 3.652085 5.470658 5.575988 4.005510 4.576876 32 H 4.592613 6.483506 6.622436 4.775501 5.217115 33 H 3.269382 4.807709 5.272869 3.061790 4.303157 34 H 4.107109 5.366872 5.687388 4.484724 5.347478 35 C 3.759606 2.135991 3.744229 3.748986 5.787610 36 H 4.705163 2.716170 4.801211 4.276093 6.703846 37 H 4.226966 2.763061 3.769705 4.673810 6.235743 38 H 3.277759 2.800423 3.867322 3.438342 5.231051 39 C 5.052620 2.111798 4.155755 4.190866 6.523752 40 H 5.751994 2.728907 4.451720 5.182563 7.257968 41 H 5.751116 2.731637 5.147356 4.482792 7.214748 42 H 4.997901 2.733208 4.121493 4.161040 6.176525 6 7 8 9 10 6 C 0.000000 7 H 1.093697 0.000000 8 H 1.091525 1.775633 0.000000 9 C 1.518378 2.181963 2.163393 0.000000 10 H 2.181133 2.561958 3.085249 1.094754 0.000000 11 H 2.145586 2.502714 2.513625 1.094749 1.769199 12 H 2.159687 3.083427 2.478613 1.093471 1.782242 13 C 2.465164 2.533533 3.302055 3.256205 3.060030 14 H 2.569035 2.505917 3.601802 2.920163 2.400727 15 H 3.318423 3.576709 4.071959 3.927154 3.651898 16 C 3.214712 2.839392 3.856402 4.344827 4.249928 17 H 3.012423 2.310647 3.590235 4.213106 4.214563 18 H 4.158791 3.710329 4.895205 5.117765 4.823511 19 H 3.654887 3.434160 4.042180 4.945046 5.017013 20 O 4.361814 5.157369 4.550639 4.813521 4.971704 21 C 4.651469 5.553676 4.943542 4.628640 4.664712 22 H 3.867384 4.761176 4.304216 3.651396 3.603208 23 H 5.473773 6.290582 5.887958 5.392578 5.238817 24 C 5.692961 6.395468 5.841991 6.254043 6.367763 25 H 5.792578 6.439262 5.789803 6.569401 6.811750 26 H 6.423275 7.220305 6.511845 6.826741 6.963739 27 C 6.251875 6.786919 6.613566 6.804322 6.694383 28 H 7.279346 7.790861 7.588564 7.882215 7.787381 29 H 5.822999 6.205727 6.247186 6.527274 6.385540 30 H 6.424386 6.982322 6.907846 6.751807 6.500609 31 C 5.371327 6.393367 5.417406 5.212000 5.450107 32 H 5.867539 6.896576 5.990070 5.427229 5.565262 33 H 4.895495 5.962044 4.753639 4.787402 5.233755 34 H 6.250947 7.252058 6.226654 6.230339 6.486485 35 C 6.641184 7.444378 6.146785 7.373356 7.990293 36 H 7.456792 8.308895 6.895023 8.081788 8.743734 37 H 7.241876 7.973837 6.839884 8.052331 8.581057 38 H 6.138662 7.019001 5.762214 6.709929 7.253943 39 C 6.737077 7.170946 5.837841 7.847165 8.742975 40 H 7.573167 7.934624 6.728792 8.761863 9.613552 41 H 7.302321 7.796430 6.331332 8.283671 9.240114 42 H 6.223875 6.532210 5.298128 7.402572 8.314481 11 12 13 14 15 11 H 0.000000 12 H 1.768802 0.000000 13 C 4.175561 3.745334 0.000000 14 H 3.762903 3.562624 1.095002 0.000000 15 H 4.946150 4.181749 1.093657 1.768091 0.000000 16 C 5.078538 4.984416 1.520853 2.183256 2.171213 17 H 4.739492 5.010215 2.177929 2.541879 3.088187 18 H 5.847927 5.789698 2.147214 2.514915 2.501341 19 H 5.706999 5.443805 2.167713 3.089811 2.519875 20 O 5.854769 4.396582 3.537497 4.268027 2.876018 21 C 5.654448 4.006398 4.078162 4.489126 3.426882 22 H 4.683419 3.076813 3.466683 3.680116 2.994307 23 H 6.439142 4.840675 4.504657 4.836947 3.665824 24 C 7.298915 5.863493 4.544040 5.359099 3.721119 25 H 7.563888 6.236005 4.780346 5.726082 4.104866 26 H 7.852849 6.285377 5.476756 6.215612 4.651225 27 C 7.887674 6.575128 4.536414 5.270826 3.530564 28 H 8.961259 7.638477 5.540740 6.302408 4.548689 29 H 7.591008 6.472165 3.870755 4.660989 2.906804 30 H 7.846513 6.491247 4.657973 5.194520 3.582793 31 C 6.101657 4.346542 5.352635 5.753091 4.840507 32 H 6.251332 4.489097 5.935015 6.159501 5.436567 33 H 5.578441 3.868401 5.332151 5.765813 5.020792 34 H 7.127964 5.388539 6.072312 6.582587 5.462687 35 C 8.137028 6.810130 6.705701 7.622105 6.373695 36 H 8.788402 7.425939 7.696203 8.570605 7.371094 37 H 8.880283 7.554344 6.961219 7.932249 6.519388 38 H 7.530858 6.073080 6.138648 6.980815 5.730618 39 C 8.208820 7.644928 7.591491 8.496711 7.824085 40 H 9.159369 8.603064 8.202467 9.161639 8.387083 41 H 8.560889 7.998134 8.384373 9.235925 8.633642 42 H 7.674405 7.332015 7.225772 8.082400 7.600973 16 17 18 19 20 16 C 0.000000 17 H 1.093827 0.000000 18 H 1.095131 1.767307 0.000000 19 H 1.093530 1.774256 1.778001 0.000000 20 O 4.523254 5.328506 5.122582 4.269252 0.000000 21 C 5.358362 6.108103 5.901202 5.348822 1.457728 22 H 4.889875 5.537578 5.449874 5.081175 2.038239 23 H 5.761744 6.614200 6.124575 5.788565 2.072754 24 C 5.256358 6.173571 5.698402 4.799054 1.466965 25 H 5.236740 6.091544 5.754994 4.580778 2.047035 26 H 6.297151 7.191664 6.751498 5.868820 2.081898 27 C 5.118224 6.160813 5.265533 4.743514 2.463005 28 H 5.967989 7.018961 6.043861 5.486905 3.400600 29 H 4.223867 5.291226 4.284117 3.827796 2.740163 30 H 5.446502 6.493812 5.504159 5.278585 2.760535 31 C 6.613905 7.260477 7.268667 6.531274 2.476281 32 H 7.304014 7.923354 7.910100 7.345678 3.407447 33 H 6.533727 7.048120 7.317760 6.422093 2.751990 34 H 7.220838 7.932872 7.847394 7.002148 2.776656 35 C 7.172034 7.715787 7.976305 6.460750 3.927641 36 H 8.222252 8.734153 9.046461 7.534952 4.805547 37 H 7.309773 7.945085 8.009979 6.513309 4.142640 38 H 6.807592 7.411979 7.588358 6.221680 3.072998 39 C 7.483050 7.493795 8.451803 6.705823 6.578887 40 H 7.948692 7.990930 8.849121 7.077285 7.177339 41 H 8.381654 8.353770 9.384252 7.664887 7.233226 42 H 7.006044 6.874093 7.992757 6.287919 6.743602 21 22 23 24 25 21 C 0.000000 22 H 1.094234 0.000000 23 H 1.094484 1.767203 0.000000 24 C 2.469342 3.318323 2.560576 0.000000 25 H 3.312400 4.075743 3.596182 1.090748 0.000000 26 H 2.556950 3.597353 2.530494 1.092956 1.766218 27 C 3.228426 3.892680 2.868781 1.518209 2.169690 28 H 4.158511 4.920194 3.725897 2.143085 2.512975 29 H 3.704845 4.126356 3.493171 2.163506 2.496635 30 H 3.026370 3.618260 2.339447 2.183749 3.091612 31 C 1.520573 2.172430 2.182273 3.234986 3.896599 32 H 2.145561 2.507786 2.505071 4.167301 4.925911 33 H 2.169869 2.516636 3.090569 3.697684 4.112892 34 H 2.177500 3.088914 2.549314 3.028914 3.624861 35 C 4.766566 5.493642 5.439281 3.686941 3.017699 36 H 5.438063 6.192166 6.097083 4.568558 4.003840 37 H 5.114466 5.933759 5.615620 3.514025 2.707019 38 H 3.736743 4.512820 4.411440 2.967896 2.587868 39 C 7.604416 7.848549 8.520868 6.829731 5.964699 40 H 8.304414 8.617362 9.153813 7.240046 6.281219 41 H 8.124408 8.365577 9.078195 7.538604 6.729814 42 H 7.774769 7.874668 8.722570 7.151434 6.329361 26 27 28 29 30 26 H 0.000000 27 C 2.184638 0.000000 28 H 2.506650 1.094744 0.000000 29 H 3.088114 1.093868 1.768771 0.000000 30 H 2.564786 1.094744 1.767703 1.780426 0.000000 31 C 2.870225 4.330574 5.078497 4.966476 4.211685 32 H 3.733711 5.080463 5.824535 5.745957 4.756534 33 H 3.475538 4.957669 5.733713 5.457417 5.002777 34 H 2.337109 4.205796 4.748855 5.002452 4.183013 35 C 3.551343 5.099444 5.314865 5.495820 5.855619 36 H 4.227920 5.997028 6.151601 6.490264 6.684114 37 H 3.384670 4.751864 4.757036 5.164353 5.604689 38 H 2.721388 4.463690 4.807728 4.966370 5.080693 39 C 7.178648 8.021900 8.387907 7.900336 8.892379 40 H 7.601460 8.342913 8.588428 8.191656 9.286610 41 H 7.774612 8.821065 9.197585 8.780500 9.646370 42 H 7.625105 8.261120 8.718217 8.014447 9.105105 31 32 33 34 35 31 C 0.000000 32 H 1.095262 0.000000 33 H 1.093589 1.776665 0.000000 34 H 1.093388 1.769898 1.771663 0.000000 35 C 4.356895 5.365958 3.988763 3.877408 0.000000 36 H 4.749569 5.647832 4.335445 4.157325 1.101015 37 H 4.894260 5.918595 4.731933 4.293097 1.100584 38 H 3.266790 4.281764 2.988913 2.794184 1.101369 39 C 7.433038 8.395262 6.650242 7.407922 4.102138 40 H 8.195439 9.198056 7.491465 8.078499 4.505072 41 H 7.766603 8.661410 6.905951 7.727670 4.505095 42 H 7.736593 8.677270 6.922439 7.854055 4.856486 36 37 38 39 40 36 H 0.000000 37 H 1.754633 0.000000 38 H 1.742513 1.763484 0.000000 39 C 4.388772 4.599863 4.876434 0.000000 40 H 4.779711 4.770500 5.408008 1.099878 0.000000 41 H 4.542563 5.124587 5.273976 1.099767 1.758083 42 H 5.269360 5.375918 5.494594 1.099112 1.756447 41 42 41 H 0.000000 42 H 1.757149 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3382773 0.2547236 0.2224424 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.2362875812 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8785 LenP2D= 23789. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.06D-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= 0.000092 0.000475 0.000344 Rot= 1.000000 0.000002 -0.000055 -0.000032 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973226283 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8785 LenP2D= 23789. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000000773 -0.000022998 -0.000003856 2 12 -0.000023943 0.000025323 0.000008328 3 17 0.000000544 -0.000007652 -0.000007992 4 17 0.000003191 -0.000012732 -0.000009575 5 8 -0.000011360 -0.000053550 0.000049427 6 6 0.000005424 0.000028818 -0.000023589 7 1 0.000000295 -0.000008275 0.000010119 8 1 0.000003190 0.000004977 0.000002390 9 6 0.000000377 -0.000005935 0.000014059 10 1 0.000002604 0.000000975 0.000001059 11 1 0.000000200 0.000003894 0.000003895 12 1 0.000000384 0.000005928 0.000001566 13 6 0.000000971 0.000009168 -0.000012572 14 1 -0.000000980 -0.000006709 -0.000002485 15 1 0.000001077 -0.000005106 0.000007606 16 6 0.000004081 0.000007931 -0.000004110 17 1 0.000002146 -0.000007845 0.000008824 18 1 -0.000001684 -0.000011823 0.000002881 19 1 -0.000001292 -0.000012260 0.000004323 20 8 -0.000016434 0.000047704 0.000033071 21 6 0.000018357 -0.000002508 -0.000032039 22 1 -0.000006138 0.000002962 0.000001998 23 1 -0.000003350 0.000000207 -0.000006267 24 6 0.000000825 -0.000013036 -0.000031390 25 1 0.000005568 0.000006638 0.000003464 26 1 -0.000004763 0.000000900 -0.000001238 27 6 -0.000004442 -0.000006743 0.000002344 28 1 -0.000000959 -0.000007702 -0.000007495 29 1 -0.000002899 -0.000008493 -0.000005199 30 1 -0.000000627 -0.000003903 -0.000004950 31 6 -0.000000373 0.000011404 -0.000002900 32 1 -0.000001971 0.000002039 -0.000004872 33 1 0.000001729 0.000002099 -0.000004313 34 1 -0.000001147 0.000000113 -0.000004265 35 6 0.000007603 -0.000013607 0.000013621 36 1 0.000007930 0.000009677 -0.000012366 37 1 -0.000001372 0.000004503 -0.000010724 38 1 0.000000188 0.000006916 -0.000001383 39 6 0.000025302 0.000055800 0.000016621 40 1 0.000008624 -0.000014698 0.000011521 41 1 0.000002579 -0.000020316 0.000000683 42 1 -0.000018684 0.000007917 -0.000004221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055800 RMS 0.000013712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042639 RMS 0.000009200 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 17 18 19 20 21 22 23 24 25 26 27 DE= -9.19D-07 DEPred=-3.73D-07 R= 2.46D+00 Trust test= 2.46D+00 RLast= 1.38D-02 DXMaxT set to 6.62D-01 ITU= 0 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00346 0.00371 0.00470 0.00512 Eigenvalues --- 0.00521 0.00552 0.00686 0.00757 0.00886 Eigenvalues --- 0.00913 0.00933 0.01068 0.01355 0.01461 Eigenvalues --- 0.01588 0.01963 0.03387 0.04126 0.04317 Eigenvalues --- 0.04449 0.04596 0.04749 0.04873 0.05142 Eigenvalues --- 0.05329 0.05351 0.05390 0.05440 0.05487 Eigenvalues --- 0.05515 0.05532 0.05544 0.05644 0.05783 Eigenvalues --- 0.05807 0.05859 0.05875 0.05912 0.07436 Eigenvalues --- 0.08517 0.08896 0.09443 0.09529 0.09596 Eigenvalues --- 0.09687 0.09706 0.10462 0.11107 0.11445 Eigenvalues --- 0.12201 0.12565 0.12861 0.12928 0.13054 Eigenvalues --- 0.13630 0.14232 0.14357 0.15016 0.15900 Eigenvalues --- 0.15942 0.15956 0.15994 0.16003 0.16004 Eigenvalues --- 0.16008 0.16014 0.16020 0.16032 0.16047 Eigenvalues --- 0.16061 0.16093 0.16143 0.16152 0.16184 Eigenvalues --- 0.16594 0.16797 0.18711 0.21926 0.22058 Eigenvalues --- 0.22608 0.22650 0.23011 0.23576 0.24600 Eigenvalues --- 0.25002 0.30315 0.30365 0.30587 0.30915 Eigenvalues --- 0.34188 0.34194 0.34203 0.34251 0.34262 Eigenvalues --- 0.34265 0.34271 0.34284 0.34321 0.34359 Eigenvalues --- 0.34361 0.34372 0.34392 0.34405 0.34416 Eigenvalues --- 0.34432 0.34485 0.34501 0.34610 0.34866 Eigenvalues --- 0.36042 0.36374 0.36667 0.37036 0.37221 Eigenvalues --- 0.37232 0.37314 0.37426 0.37935 0.41686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.48422838D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74580 -0.69459 -0.09934 -0.01938 0.06751 Iteration 1 RMS(Cart)= 0.00466318 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41914 0.00000 0.00027 -0.00012 0.00016 4.41930 R2 4.41716 0.00000 -0.00030 0.00001 -0.00029 4.41687 R3 3.84311 0.00001 -0.00052 0.00014 -0.00038 3.84272 R4 3.81692 0.00003 -0.00002 0.00012 0.00011 3.81703 R5 5.56779 0.00001 0.00058 0.00047 0.00106 5.56885 R6 5.62797 -0.00001 -0.00024 0.00018 -0.00006 5.62791 R7 4.03644 0.00000 -0.00014 -0.00001 -0.00015 4.03629 R8 3.99072 -0.00001 -0.00004 -0.00002 -0.00006 3.99066 R9 2.76657 -0.00003 -0.00018 -0.00004 -0.00022 2.76635 R10 2.75162 0.00001 0.00018 0.00006 0.00024 2.75186 R11 2.06679 0.00000 0.00001 0.00001 0.00003 2.06681 R12 2.06268 0.00000 0.00005 -0.00003 0.00003 2.06271 R13 2.86932 0.00001 -0.00001 0.00006 0.00005 2.86937 R14 2.06879 0.00000 -0.00001 -0.00001 -0.00002 2.06876 R15 2.06878 0.00000 0.00001 -0.00001 0.00000 2.06878 R16 2.06636 0.00000 0.00002 0.00001 0.00003 2.06639 R17 2.06925 0.00000 -0.00004 0.00001 -0.00004 2.06922 R18 2.06671 0.00000 -0.00001 0.00000 -0.00001 2.06670 R19 2.87400 0.00000 0.00003 -0.00002 0.00001 2.87401 R20 2.06703 0.00000 0.00001 0.00000 0.00002 2.06705 R21 2.06950 0.00000 -0.00001 0.00000 0.00000 2.06950 R22 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R23 2.75471 -0.00002 -0.00004 -0.00012 -0.00015 2.75455 R24 2.77216 0.00000 0.00015 -0.00005 0.00010 2.77227 R25 2.06780 0.00000 0.00001 0.00001 0.00003 2.06783 R26 2.06828 0.00000 0.00000 0.00002 0.00002 2.06829 R27 2.87347 0.00000 0.00000 0.00001 0.00002 2.87348 R28 2.06122 0.00000 -0.00004 -0.00001 -0.00006 2.06116 R29 2.06539 0.00000 0.00001 0.00000 0.00001 2.06540 R30 2.86900 -0.00001 -0.00001 -0.00006 -0.00007 2.86893 R31 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 R32 2.06711 0.00000 -0.00004 0.00003 -0.00001 2.06710 R33 2.06877 0.00000 0.00001 0.00001 0.00002 2.06878 R34 2.06974 0.00000 -0.00002 0.00000 -0.00001 2.06973 R35 2.06658 0.00000 0.00002 0.00000 0.00002 2.06661 R36 2.06620 0.00000 0.00000 0.00000 0.00000 2.06621 R37 2.08062 0.00000 0.00006 -0.00001 0.00005 2.08066 R38 2.07980 0.00001 0.00002 0.00002 0.00004 2.07984 R39 2.08129 0.00000 -0.00008 0.00005 -0.00003 2.08125 R40 2.07847 0.00000 0.00000 0.00001 0.00001 2.07848 R41 2.07826 0.00000 -0.00005 0.00000 -0.00005 2.07821 R42 2.07702 0.00001 0.00003 0.00005 0.00008 2.07710 A1 1.91423 0.00000 -0.00016 0.00014 -0.00002 1.91421 A2 1.98582 0.00000 -0.00010 0.00017 0.00007 1.98589 A3 1.90162 -0.00002 -0.00133 -0.00030 -0.00162 1.90000 A4 1.83498 -0.00001 0.00066 0.00005 0.00070 1.83568 A5 2.09369 0.00001 -0.00015 -0.00006 -0.00022 2.09347 A6 1.72866 0.00002 0.00130 0.00004 0.00134 1.73000 A7 1.40265 0.00000 -0.00015 -0.00004 -0.00019 1.40246 A8 1.63247 0.00002 0.00081 0.00017 0.00098 1.63345 A9 1.90906 -0.00002 -0.00136 -0.00042 -0.00178 1.90728 A10 1.61977 0.00003 0.00098 0.00014 0.00112 1.62088 A11 1.91410 -0.00002 -0.00059 -0.00017 -0.00076 1.91334 A12 2.61633 -0.00001 0.00021 0.00022 0.00043 2.61676 A13 1.40555 -0.00001 0.00024 -0.00003 0.00021 1.40576 A14 1.39387 0.00000 0.00049 0.00001 0.00050 1.39436 A15 2.11865 0.00001 0.00063 0.00001 0.00064 2.11929 A16 2.12092 -0.00003 -0.00052 -0.00007 -0.00059 2.12032 A17 2.01015 0.00002 0.00003 0.00004 0.00007 2.01022 A18 1.88373 0.00001 -0.00001 0.00013 0.00011 1.88384 A19 1.84198 -0.00001 -0.00010 -0.00014 -0.00024 1.84174 A20 1.94081 0.00000 0.00026 -0.00002 0.00024 1.94106 A21 1.89707 0.00000 -0.00014 0.00002 -0.00012 1.89695 A22 1.95969 0.00000 0.00005 -0.00004 0.00001 1.95970 A23 1.93586 0.00000 -0.00008 0.00005 -0.00003 1.93583 A24 1.95737 0.00000 0.00030 -0.00015 0.00015 1.95751 A25 1.90790 0.00000 -0.00018 0.00010 -0.00007 1.90783 A26 1.92865 0.00000 0.00003 0.00008 0.00010 1.92876 A27 1.88162 0.00000 -0.00003 -0.00002 -0.00005 1.88158 A28 1.90363 0.00000 -0.00012 -0.00003 -0.00015 1.90348 A29 1.88262 0.00000 -0.00001 0.00001 0.00001 1.88262 A30 1.88339 0.00000 0.00002 -0.00002 0.00000 1.88339 A31 1.83372 -0.00001 0.00010 -0.00011 -0.00001 1.83372 A32 1.96111 0.00000 -0.00020 0.00015 -0.00005 1.96106 A33 1.88096 0.00000 0.00011 -0.00007 0.00004 1.88101 A34 1.95700 -0.00001 -0.00011 0.00003 -0.00008 1.95692 A35 1.94149 0.00001 0.00010 0.00001 0.00011 1.94160 A36 1.95074 -0.00001 -0.00015 0.00001 -0.00014 1.95060 A37 1.90677 0.00000 0.00006 -0.00001 0.00005 1.90682 A38 1.93673 0.00001 0.00009 -0.00002 0.00007 1.93680 A39 1.87937 0.00000 0.00004 -0.00005 -0.00001 1.87936 A40 1.89220 0.00000 -0.00003 0.00004 0.00001 1.89221 A41 1.89641 0.00000 -0.00002 0.00004 0.00002 1.89643 A42 2.11227 0.00003 0.00021 0.00016 0.00037 2.11264 A43 2.11072 -0.00003 0.00026 -0.00003 0.00023 2.11095 A44 2.01054 0.00000 -0.00009 0.00002 -0.00007 2.01047 A45 1.83468 0.00001 0.00004 0.00012 0.00016 1.83484 A46 1.88080 0.00000 0.00007 -0.00004 0.00004 1.88084 A47 1.96309 -0.00001 -0.00019 -0.00006 -0.00024 1.96285 A48 1.87951 0.00000 0.00000 -0.00002 -0.00002 1.87949 A49 1.94293 0.00000 -0.00005 0.00001 -0.00004 1.94289 A50 1.95652 0.00000 0.00013 -0.00001 0.00011 1.95664 A51 1.83919 0.00001 0.00011 0.00007 0.00019 1.83938 A52 1.88392 0.00000 -0.00015 -0.00004 -0.00019 1.88373 A53 1.94048 -0.00001 -0.00016 -0.00014 -0.00030 1.94018 A54 1.88428 0.00000 0.00002 0.00004 0.00006 1.88434 A55 1.94573 0.00000 0.00020 -0.00001 0.00019 1.94591 A56 1.96452 0.00001 -0.00003 0.00009 0.00006 1.96458 A57 1.90469 0.00000 0.00000 0.00005 0.00005 1.90474 A58 1.93376 0.00000 -0.00006 -0.00008 -0.00014 1.93362 A59 1.96130 0.00000 -0.00020 0.00004 -0.00016 1.96114 A60 1.88208 0.00000 0.00007 -0.00004 0.00003 1.88211 A61 1.87933 0.00000 0.00004 0.00005 0.00009 1.87942 A62 1.90027 0.00000 0.00016 -0.00002 0.00014 1.90042 A63 1.90472 0.00000 0.00017 0.00001 0.00018 1.90490 A64 1.94002 0.00000 -0.00007 -0.00004 -0.00011 1.93991 A65 1.95096 0.00000 -0.00007 0.00001 -0.00006 1.95090 A66 1.89407 0.00000 0.00007 -0.00001 0.00005 1.89413 A67 1.88378 0.00000 0.00006 0.00001 0.00007 1.88385 A68 1.88863 0.00000 -0.00015 0.00002 -0.00013 1.88851 A69 1.91855 0.00001 -0.00063 0.00009 -0.00054 1.91801 A70 1.97770 0.00000 0.00013 0.00000 0.00013 1.97783 A71 2.02561 0.00001 0.00058 -0.00009 0.00049 2.02610 A72 1.84456 0.00000 -0.00025 -0.00003 -0.00028 1.84428 A73 1.82552 0.00000 0.00005 0.00003 0.00008 1.82560 A74 1.85750 0.00000 0.00006 0.00000 0.00007 1.85757 A75 1.96344 0.00003 -0.00002 0.00018 0.00016 1.96360 A76 1.96702 0.00004 0.00110 0.00027 0.00137 1.96839 A77 1.96961 -0.00004 -0.00100 -0.00036 -0.00136 1.96825 A78 1.85212 -0.00002 0.00000 0.00001 0.00001 1.85212 A79 1.85043 0.00000 -0.00008 -0.00006 -0.00015 1.85028 A80 1.85163 0.00000 0.00000 -0.00005 -0.00005 1.85158 D1 -0.47182 -0.00001 0.00064 0.00009 0.00073 -0.47108 D2 -2.52130 0.00001 -0.00002 -0.00017 -0.00018 -2.52148 D3 1.85164 -0.00001 -0.00076 -0.00012 -0.00089 1.85076 D4 0.46739 0.00001 -0.00059 -0.00007 -0.00065 0.46674 D5 2.60903 0.00000 -0.00040 0.00024 -0.00016 2.60887 D6 -1.75230 0.00002 0.00163 0.00029 0.00192 -1.75037 D7 1.83425 0.00000 0.00386 0.00032 0.00418 1.83843 D8 -1.01901 0.00000 0.00329 0.00040 0.00370 -1.01532 D9 -0.26058 0.00001 0.00367 0.00003 0.00370 -0.25688 D10 -3.11385 0.00001 0.00311 0.00011 0.00321 -3.11063 D11 -2.43413 -0.00001 0.00302 0.00006 0.00308 -2.43104 D12 0.99579 -0.00001 0.00245 0.00014 0.00260 0.99839 D13 -3.07437 0.00001 -0.00180 -0.00045 -0.00225 -3.07662 D14 -0.28206 0.00001 -0.00050 0.00002 -0.00047 -0.28254 D15 -0.84890 0.00000 -0.00346 -0.00060 -0.00407 -0.85297 D16 1.94341 0.00000 -0.00217 -0.00013 -0.00230 1.94112 D17 1.13009 0.00000 -0.00182 -0.00054 -0.00236 1.12772 D18 -2.36079 0.00000 -0.00052 -0.00007 -0.00059 -2.36138 D19 0.34766 0.00001 -0.00044 -0.00009 -0.00053 0.34713 D20 -1.26241 -0.00002 -0.00129 -0.00020 -0.00149 -1.26390 D21 2.22547 -0.00001 -0.00102 -0.00026 -0.00128 2.22419 D22 -0.34855 -0.00001 0.00041 0.00010 0.00051 -0.34804 D23 1.27655 0.00001 0.00106 0.00025 0.00131 1.27786 D24 -2.22067 0.00001 0.00186 0.00055 0.00242 -2.21825 D25 -3.09357 0.00001 0.00246 0.00081 0.00327 -3.09030 D26 -1.03422 0.00001 0.00180 0.00084 0.00263 -1.03158 D27 1.12317 0.00000 0.00249 0.00076 0.00325 1.12641 D28 1.78442 0.00001 0.00253 0.00083 0.00336 1.78778 D29 -2.43941 0.00000 0.00186 0.00086 0.00272 -2.43669 D30 -0.28202 0.00000 0.00255 0.00078 0.00334 -0.27869 D31 -0.64453 0.00001 0.00115 0.00051 0.00166 -0.64288 D32 1.41482 0.00000 0.00048 0.00054 0.00102 1.41584 D33 -2.71098 0.00000 0.00117 0.00046 0.00163 -2.70935 D34 1.34535 0.00000 -0.00034 0.00040 0.00005 1.34540 D35 -2.84461 0.00002 0.00043 0.00073 0.00116 -2.84345 D36 -0.74755 0.00001 0.00050 0.00061 0.00111 -0.74644 D37 2.85345 -0.00001 -0.00116 0.00016 -0.00100 2.85245 D38 -1.33651 0.00001 -0.00039 0.00049 0.00010 -1.33640 D39 0.76055 0.00000 -0.00032 0.00037 0.00005 0.76061 D40 -1.05450 0.00000 0.00062 0.00058 0.00121 -1.05329 D41 1.03873 0.00001 0.00140 0.00092 0.00231 1.04104 D42 3.13579 0.00001 0.00147 0.00080 0.00226 3.13805 D43 -2.26645 0.00000 0.00191 -0.00003 0.00189 -2.26456 D44 -0.24047 0.00000 0.00170 -0.00002 0.00168 -0.23879 D45 1.86004 0.00000 0.00169 -0.00005 0.00163 1.86168 D46 0.60401 0.00000 0.00235 -0.00012 0.00223 0.60624 D47 2.62998 0.00000 0.00213 -0.00011 0.00203 2.63200 D48 -1.55269 0.00000 0.00213 -0.00015 0.00198 -1.55071 D49 -2.69335 0.00000 -0.00009 0.00007 -0.00002 -2.69337 D50 -0.69002 0.00000 0.00009 -0.00007 0.00003 -0.69000 D51 1.42342 0.00000 0.00017 -0.00005 0.00013 1.42354 D52 0.71977 0.00000 -0.00073 0.00015 -0.00057 0.71920 D53 2.72309 0.00000 -0.00054 0.00001 -0.00053 2.72257 D54 -1.44665 0.00000 -0.00046 0.00003 -0.00043 -1.44708 D55 1.04612 0.00000 -0.00017 0.00022 0.00005 1.04617 D56 3.13196 0.00000 -0.00014 0.00018 0.00004 3.13200 D57 -1.08189 0.00001 -0.00024 0.00031 0.00006 -1.08183 D58 -1.06659 0.00000 -0.00038 0.00010 -0.00028 -1.06687 D59 1.01925 0.00000 -0.00035 0.00005 -0.00030 1.01895 D60 3.08858 0.00000 -0.00045 0.00018 -0.00027 3.08831 D61 3.09023 0.00000 -0.00018 0.00006 -0.00011 3.09012 D62 -1.10712 0.00000 -0.00015 0.00002 -0.00013 -1.10724 D63 0.96221 0.00000 -0.00025 0.00015 -0.00010 0.96212 D64 1.10043 0.00000 -0.00084 0.00012 -0.00072 1.09971 D65 -3.10462 0.00000 -0.00084 0.00005 -0.00079 -3.10541 D66 -1.01407 0.00000 -0.00077 0.00007 -0.00069 -1.01476 D67 -1.02459 0.00000 -0.00063 0.00002 -0.00062 -1.02521 D68 1.05355 0.00000 -0.00064 -0.00005 -0.00069 1.05286 D69 -3.13908 0.00000 -0.00056 -0.00003 -0.00059 -3.13967 D70 -3.13235 0.00000 -0.00077 0.00008 -0.00069 -3.13305 D71 -1.05422 0.00000 -0.00078 0.00001 -0.00076 -1.05498 D72 1.03634 0.00000 -0.00070 0.00004 -0.00066 1.03568 D73 -0.77835 0.00000 0.00081 0.00011 0.00093 -0.77742 D74 -2.77933 0.00000 0.00077 0.00009 0.00085 -2.77847 D75 1.33858 0.00000 0.00068 0.00017 0.00084 1.33943 D76 2.69362 0.00000 -0.00048 -0.00032 -0.00080 2.69282 D77 0.69265 0.00000 -0.00053 -0.00035 -0.00087 0.69177 D78 -1.47263 0.00000 -0.00061 -0.00027 -0.00088 -1.47351 D79 -0.13725 -0.00001 -0.00388 -0.00142 -0.00530 -0.14255 D80 -2.14725 -0.00001 -0.00389 -0.00148 -0.00538 -2.15263 D81 1.97326 -0.00001 -0.00366 -0.00147 -0.00513 1.96814 D82 2.67428 0.00000 -0.00260 -0.00095 -0.00355 2.67073 D83 0.66428 0.00000 -0.00262 -0.00101 -0.00362 0.66066 D84 -1.49839 0.00000 -0.00238 -0.00099 -0.00337 -1.50176 D85 -3.12681 0.00000 -0.00016 0.00017 0.00001 -3.12680 D86 -1.03842 0.00000 -0.00001 0.00014 0.00012 -1.03830 D87 1.07397 0.00000 -0.00030 0.00014 -0.00016 1.07380 D88 -1.07294 0.00000 -0.00026 0.00029 0.00003 -1.07291 D89 1.01545 0.00000 -0.00012 0.00026 0.00014 1.01559 D90 3.12784 0.00000 -0.00041 0.00026 -0.00014 3.12769 D91 1.03364 0.00000 -0.00021 0.00027 0.00005 1.03370 D92 3.12204 0.00000 -0.00007 0.00023 0.00017 3.12220 D93 -1.04876 0.00000 -0.00036 0.00024 -0.00012 -1.04888 D94 -3.13885 0.00000 -0.00077 0.00016 -0.00060 -3.13945 D95 -1.06909 0.00000 -0.00072 0.00010 -0.00062 -1.06971 D96 1.06103 0.00000 -0.00069 0.00004 -0.00065 1.06038 D97 -1.09216 0.00000 -0.00060 0.00016 -0.00044 -1.09261 D98 0.97760 0.00000 -0.00055 0.00009 -0.00046 0.97714 D99 3.10772 0.00000 -0.00052 0.00004 -0.00049 3.10723 D100 1.02822 0.00000 -0.00044 0.00026 -0.00018 1.02804 D101 3.09798 0.00000 -0.00040 0.00020 -0.00020 3.09778 D102 -1.05509 0.00000 -0.00037 0.00014 -0.00023 -1.05532 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.017562 0.001800 NO RMS Displacement 0.004664 0.001200 NO Predicted change in Energy=-3.318220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.624813 -0.363255 -0.020615 2 12 0 2.678726 -1.160716 0.562142 3 17 0 0.793387 -1.155816 -1.702748 4 17 0 0.102971 -1.148484 2.057062 5 8 0 -2.544092 -1.012727 -0.192664 6 6 0 -3.081333 -2.048967 0.690828 7 1 0 -3.554819 -2.811807 0.066258 8 1 0 -2.213759 -2.490394 1.184705 9 6 0 -4.042476 -1.459683 1.707937 10 1 0 -4.895511 -0.965524 1.231912 11 1 0 -4.432034 -2.260731 2.344366 12 1 0 -3.526749 -0.741147 2.350932 13 6 0 -3.332170 -0.748405 -1.388341 14 1 0 -4.389435 -0.757258 -1.103562 15 1 0 -3.073316 0.273586 -1.679206 16 6 0 -3.032383 -1.732799 -2.508210 17 1 0 -3.296280 -2.757020 -2.229273 18 1 0 -3.622700 -1.465981 -3.391184 19 1 0 -1.972422 -1.709915 -2.776061 20 8 0 -0.929405 1.613736 -0.301070 21 6 0 -1.712842 2.395626 0.647409 22 1 0 -2.592593 1.782426 0.865133 23 1 0 -2.055979 3.298595 0.132804 24 6 0 -0.052700 2.394863 -1.180488 25 1 0 0.765656 1.723560 -1.443761 26 1 0 0.362574 3.219376 -0.595430 27 6 0 -0.798366 2.873127 -2.413406 28 1 0 -0.114565 3.448704 -3.045540 29 1 0 -1.163019 2.024881 -2.999958 30 1 0 -1.644691 3.520907 -2.163205 31 6 0 -0.937007 2.718981 1.914567 32 1 0 -1.578822 3.291998 2.592291 33 1 0 -0.618772 1.806279 2.426099 34 1 0 -0.048276 3.320026 1.703848 35 6 0 2.838811 0.968708 0.607508 36 1 0 3.565591 1.273487 1.376396 37 1 0 3.207126 1.398171 -0.336547 38 1 0 1.918834 1.518230 0.861759 39 6 0 3.579000 -3.064777 0.715820 40 1 0 4.365408 -3.220663 -0.037178 41 1 0 4.054298 -3.233442 1.693098 42 1 0 2.861922 -3.886654 0.579971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.448031 0.000000 3 Cl 2.338592 2.946906 0.000000 4 Cl 2.337305 2.978161 3.822682 0.000000 5 O 2.033482 5.279154 3.666005 3.476585 0.000000 6 C 3.063048 5.829565 4.641161 3.580120 1.463892 7 H 3.819410 6.467541 4.977809 4.484348 2.079736 8 H 2.915864 5.108036 4.377375 2.815842 2.046892 9 C 3.983775 6.824718 5.925426 4.171746 2.461139 10 H 4.491148 7.606297 6.404061 5.069435 2.749693 11 H 4.867081 7.412777 6.701118 4.678238 3.399759 12 H 3.766732 6.471764 5.938674 3.664308 2.740301 13 C 3.057580 6.332871 4.157530 4.881707 1.456220 14 H 3.937053 7.272980 5.232543 5.506752 2.073714 15 H 3.025171 6.337732 4.122516 5.105956 2.035801 16 C 3.722925 6.509309 3.951985 5.568983 2.473598 17 H 4.212483 6.785343 4.423398 5.702189 2.784982 18 H 4.643713 7.445129 4.738021 6.607936 3.405785 19 H 3.349929 5.751382 3.018066 5.289758 2.736206 20 O 2.019883 4.632638 3.550089 3.775771 3.085007 21 C 3.039981 5.651611 4.941372 4.224336 3.607432 22 H 3.043132 6.044890 5.166443 4.156561 2.989007 23 H 3.934581 6.518223 5.597314 5.304749 4.351055 24 C 3.046282 4.810363 3.687267 4.802216 4.335262 25 H 2.883322 4.000316 2.891133 4.576412 4.472912 26 H 3.760398 5.088196 4.533658 5.116768 5.149915 27 C 4.028615 6.100487 4.389885 6.080366 4.804072 28 H 4.893011 6.485723 4.881503 6.871536 5.826308 29 H 3.856080 6.131525 3.953115 6.102986 4.360657 30 H 4.551655 6.930877 5.294146 6.532090 5.024519 31 C 3.652749 5.473083 5.576136 4.007387 4.576985 32 H 4.593287 6.486515 6.622521 4.778366 5.217123 33 H 3.270064 4.811537 5.274047 3.063940 4.302507 34 H 4.107642 5.368154 5.687394 4.484999 5.347766 35 C 3.763689 2.135915 3.746284 3.750804 5.791546 36 H 4.710631 2.715673 4.802890 4.280068 6.709467 37 H 4.229207 2.763106 3.770344 4.674462 6.237759 38 H 3.284617 2.800707 3.872189 3.440563 5.237868 39 C 5.051000 2.111767 4.153703 4.189735 6.521389 40 H 5.750423 2.729004 4.449388 5.181519 7.255368 41 H 5.750553 2.732664 5.146051 4.482466 7.212935 42 H 4.993232 2.732145 4.116688 4.158267 6.171015 6 7 8 9 10 6 C 0.000000 7 H 1.093710 0.000000 8 H 1.091538 1.775576 0.000000 9 C 1.518407 2.182007 2.163410 0.000000 10 H 2.181252 2.562219 3.085328 1.094742 0.000000 11 H 2.145559 2.502592 2.513623 1.094749 1.769160 12 H 2.159800 3.083530 2.478688 1.093486 1.782151 13 C 2.465223 2.534376 3.302413 3.255363 3.058905 14 H 2.568945 2.507237 3.601873 2.918614 2.398734 15 H 3.318339 3.577449 4.071904 3.926350 3.651081 16 C 3.214997 2.839909 3.857683 4.344050 4.248349 17 H 3.012396 2.310694 3.591404 4.212067 4.212695 18 H 4.158819 3.710763 4.896253 5.116374 4.821154 19 H 3.655675 3.434665 4.044138 4.945096 5.016215 20 O 4.362344 5.158794 4.549832 4.813857 4.973189 21 C 4.650705 5.554095 4.940930 4.627669 4.665657 22 H 3.866370 4.761413 4.301468 3.650171 3.604051 23 H 5.473496 6.291897 5.885897 5.391514 5.239627 24 C 5.694038 6.397549 5.842093 6.254505 6.369042 25 H 5.795494 6.443308 5.791645 6.571481 6.814632 26 H 6.424204 7.222117 6.512131 6.826680 6.964196 27 C 6.251017 6.787138 6.611890 6.803157 6.694040 28 H 7.279186 7.791831 7.587784 7.881389 7.787133 29 H 5.822205 6.206122 6.245252 6.526694 6.386137 30 H 6.421288 6.980141 6.904208 6.748436 6.497901 31 C 5.369264 6.392089 5.412983 5.210362 5.450812 32 H 5.865067 6.895060 5.985023 5.424956 5.565749 33 H 4.892677 5.959525 4.748309 4.785814 5.234450 34 H 6.249138 7.250995 6.222524 6.228906 6.487245 35 C 6.645405 7.447399 6.150366 7.379711 7.996929 36 H 7.462593 8.313021 6.899596 8.090909 8.753530 37 H 7.244513 7.975592 6.842597 8.056300 8.584861 38 H 6.144573 7.024451 5.766427 6.717231 7.262323 39 C 6.737398 7.167796 5.840019 7.851593 8.745887 40 H 7.573429 7.931448 6.731399 8.765786 9.615657 41 H 7.302380 7.792499 6.332387 8.288799 9.244199 42 H 6.221870 6.526390 5.298848 7.404945 8.314794 11 12 13 14 15 11 H 0.000000 12 H 1.768819 0.000000 13 C 4.174917 3.744340 0.000000 14 H 3.761709 3.560621 1.094982 0.000000 15 H 4.945503 4.180586 1.093651 1.768098 0.000000 16 C 5.077916 4.983878 1.520859 2.183187 2.171291 17 H 4.738609 5.009505 2.177841 2.541901 3.088180 18 H 5.846639 5.788480 2.147255 2.514634 2.501757 19 H 5.707176 5.444309 2.167760 3.089783 2.519789 20 O 5.854761 4.395996 3.540501 4.270528 2.879516 21 C 5.652904 4.003948 4.080616 4.491183 3.430318 22 H 4.681751 3.073869 3.468461 3.681629 2.996890 23 H 6.437605 4.837642 4.507855 4.839789 3.670019 24 C 7.299159 5.862978 4.547335 5.361814 3.724602 25 H 7.565742 6.236924 4.786007 5.731069 4.110422 26 H 7.852531 6.284396 5.479336 6.217186 4.653772 27 C 7.886471 6.573124 4.537225 5.271732 3.531580 28 H 8.960428 7.636738 5.542113 6.303642 4.549995 29 H 7.590437 6.470716 3.872162 4.663301 2.908721 30 H 7.843138 6.487271 4.655644 5.192221 3.580548 31 C 6.098973 4.343923 5.354323 5.754355 4.843447 32 H 6.247807 4.485414 5.936709 6.160792 5.439670 33 H 5.575681 3.866699 5.332812 5.766118 5.022694 34 H 7.125478 5.386243 6.074349 6.584182 5.465960 35 C 8.143165 6.817880 6.709165 7.625894 6.376951 36 H 8.797139 7.437053 7.701358 8.576511 7.376421 37 H 8.884347 7.559385 6.962503 7.933594 6.520075 38 H 7.537386 6.080855 6.146025 6.988174 5.738223 39 C 8.214336 7.652746 7.586656 8.492982 7.818831 40 H 9.164508 8.610297 8.196976 9.157118 8.380969 41 H 8.566688 8.007281 8.380369 9.233061 8.629864 42 H 7.678445 7.337959 7.217315 8.075245 7.592004 16 17 18 19 20 16 C 0.000000 17 H 1.093835 0.000000 18 H 1.095130 1.767306 0.000000 19 H 1.093519 1.774262 1.778004 0.000000 20 O 4.526950 5.331376 5.127114 4.273186 0.000000 21 C 5.361251 6.110019 5.905066 5.351915 1.457647 22 H 4.891795 5.538690 5.452477 5.083242 2.038303 23 H 5.765696 6.617267 6.129787 5.792552 2.072720 24 C 5.261079 6.177593 5.704226 4.804205 1.467020 25 H 5.244480 6.098520 5.763966 4.589210 2.047202 26 H 6.301468 7.195413 6.756569 5.874119 2.081812 27 C 5.119997 6.162145 5.268849 4.744913 2.462762 28 H 5.970792 7.021439 6.048191 5.489591 3.400469 29 H 4.225695 5.292573 4.288264 3.828050 2.740003 30 H 5.444828 6.491878 5.503590 5.276789 2.759798 31 C 6.615883 7.261141 7.271716 6.533697 2.476020 32 H 7.305925 7.923873 7.913140 7.348011 3.407322 33 H 6.534370 7.047356 7.319293 6.423274 2.751547 34 H 7.223390 7.934069 7.851224 7.005157 2.776240 35 C 7.174730 7.718012 7.979247 6.463089 3.929508 36 H 8.225641 8.736767 9.050195 7.537451 4.809849 37 H 7.310989 7.946213 8.011286 6.514533 4.142296 38 H 6.814721 7.418197 7.596159 6.228685 3.077947 39 C 7.475220 7.485837 8.443229 6.696802 6.576342 40 H 7.940217 7.982588 8.839578 7.067668 7.174685 41 H 8.374005 8.345236 9.376041 7.656100 7.232506 42 H 6.994196 6.862316 7.979979 6.274713 6.738300 21 22 23 24 25 21 C 0.000000 22 H 1.094249 0.000000 23 H 1.094494 1.767210 0.000000 24 C 2.469267 3.318237 2.560194 0.000000 25 H 3.311739 4.075818 3.595542 1.090719 0.000000 26 H 2.555497 3.595982 2.527054 1.092963 1.766241 27 C 3.229993 3.893288 2.871549 1.518170 2.169766 28 H 4.159487 4.920413 3.727397 2.143088 2.513286 29 H 3.707161 4.128122 3.497703 2.163369 2.496465 30 H 3.028276 3.618241 2.343126 2.183608 3.091574 31 C 1.520581 2.172421 2.182369 3.235185 3.894649 32 H 2.145696 2.507911 2.505355 4.167465 4.924052 33 H 2.169805 2.516576 3.090595 3.697883 4.110875 34 H 2.177466 3.088885 2.549414 3.029083 3.621965 35 C 4.770244 5.498060 5.441755 3.686691 3.012553 36 H 5.445408 6.200293 6.103248 4.570248 3.999435 37 H 5.115580 5.935354 5.615352 3.511708 2.700476 38 H 3.742303 4.519157 4.415905 2.970893 2.586000 39 C 7.604227 7.848964 8.519707 6.825899 5.958763 40 H 8.304004 8.617357 9.152259 7.236088 6.275510 41 H 8.126486 8.368131 9.079511 7.536760 6.725096 42 H 7.771747 7.872200 8.718574 7.145047 6.321734 26 27 28 29 30 26 H 0.000000 27 C 2.184652 0.000000 28 H 2.506649 1.094745 0.000000 29 H 3.088043 1.093863 1.768787 0.000000 30 H 2.564752 1.094753 1.767771 1.780522 0.000000 31 C 2.870435 4.332936 5.080509 4.968442 4.215701 32 H 3.733077 5.083460 5.826984 5.749064 4.761458 33 H 3.476999 4.958953 5.735034 5.457663 5.005414 34 H 2.337864 4.208816 4.751593 5.004582 4.188436 35 C 3.555885 5.097234 5.312021 5.490352 5.855968 36 H 4.234843 5.997130 6.150498 6.486665 6.687803 37 H 3.387518 4.746873 4.751521 5.156035 5.602037 38 H 2.727497 4.466052 4.809202 4.966626 5.085256 39 C 7.180206 8.013245 8.379480 7.886595 8.885211 40 H 7.603185 8.333384 8.579094 8.176632 9.278472 41 H 7.778499 8.814869 9.191582 8.768987 9.642136 42 H 7.623908 8.249403 8.706968 7.997643 9.094314 31 32 33 34 35 31 C 0.000000 32 H 1.095255 0.000000 33 H 1.093601 1.776704 0.000000 34 H 1.093389 1.769940 1.771593 0.000000 35 C 4.362186 5.371454 3.995457 3.881485 0.000000 36 H 4.759461 5.658424 4.346796 4.166003 1.101039 37 H 4.897539 5.921990 4.736692 4.295855 1.100606 38 H 3.272008 4.286559 2.994925 2.797338 1.101352 39 C 7.435266 8.398384 6.653836 7.409388 4.102269 40 H 8.197822 9.201235 7.495327 8.080370 4.505213 41 H 7.771327 8.667292 6.911849 7.731699 4.507103 42 H 7.736113 8.677712 6.923360 7.852935 4.855495 36 37 38 39 40 36 H 0.000000 37 H 1.754484 0.000000 38 H 1.742573 1.763532 0.000000 39 C 4.388288 4.600399 4.876618 0.000000 40 H 4.778627 4.771254 5.408412 1.099884 0.000000 41 H 4.544397 5.127280 5.275388 1.099740 1.758070 42 H 5.268444 5.374807 5.493778 1.099153 1.756385 41 42 41 H 0.000000 42 H 1.757128 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3382559 0.2546852 0.2224662 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.1702506366 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23795. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.07D-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= 0.000121 0.001125 -0.000292 Rot= 1.000000 -0.000111 -0.000106 -0.000060 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973226708 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23795. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000039656 -0.000017716 -0.000033064 2 12 -0.000016900 0.000016909 0.000006988 3 17 -0.000001992 0.000001172 0.000008680 4 17 0.000003223 -0.000000600 0.000005920 5 8 -0.000043447 0.000012032 0.000003220 6 6 0.000028956 -0.000015614 0.000004221 7 1 -0.000007079 0.000004523 0.000006501 8 1 -0.000001070 -0.000005472 0.000001469 9 6 0.000002326 -0.000000991 0.000013636 10 1 -0.000000430 -0.000000611 -0.000003817 11 1 0.000001616 0.000006581 0.000005568 12 1 0.000000981 0.000002741 0.000000232 13 6 0.000013129 -0.000019794 -0.000009733 14 1 -0.000002066 0.000002187 0.000007078 15 1 -0.000002074 0.000000299 0.000000458 16 6 0.000006205 -0.000004218 0.000011486 17 1 -0.000002213 -0.000006682 0.000003442 18 1 -0.000002197 -0.000005683 0.000006856 19 1 0.000000203 -0.000003150 0.000004029 20 8 -0.000028494 0.000031309 0.000036668 21 6 0.000017711 -0.000011850 -0.000021809 22 1 -0.000004201 0.000005046 -0.000001698 23 1 -0.000001667 0.000004956 -0.000007435 24 6 -0.000005892 -0.000025736 -0.000013619 25 1 0.000001710 0.000004689 -0.000006164 26 1 -0.000008425 0.000001674 -0.000004538 27 6 0.000008523 0.000003426 0.000007591 28 1 -0.000004929 -0.000008662 -0.000013444 29 1 -0.000001238 -0.000012932 -0.000004081 30 1 -0.000005964 -0.000006400 -0.000005696 31 6 0.000003082 0.000003999 -0.000003998 32 1 -0.000002677 0.000003053 -0.000003598 33 1 -0.000002770 0.000003320 -0.000003282 34 1 -0.000002814 0.000006141 -0.000007951 35 6 0.000030648 -0.000001060 0.000008539 36 1 -0.000001835 0.000012833 -0.000011887 37 1 -0.000005570 -0.000000636 -0.000008574 38 1 -0.000009901 0.000003174 0.000001665 39 6 0.000005111 0.000020175 -0.000003193 40 1 0.000007123 -0.000005921 0.000011943 41 1 -0.000003487 0.000004179 0.000010036 42 1 -0.000000868 -0.000000690 0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043447 RMS 0.000011580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031095 RMS 0.000006346 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 17 18 19 20 21 22 23 24 25 26 27 28 DE= -4.25D-07 DEPred=-3.32D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.94D-02 DXMaxT set to 6.62D-01 ITU= 0 0 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00331 0.00361 0.00464 0.00511 Eigenvalues --- 0.00522 0.00547 0.00686 0.00766 0.00862 Eigenvalues --- 0.00928 0.00949 0.01093 0.01372 0.01459 Eigenvalues --- 0.01577 0.01995 0.03234 0.04111 0.04315 Eigenvalues --- 0.04461 0.04649 0.04775 0.04840 0.05126 Eigenvalues --- 0.05329 0.05351 0.05392 0.05440 0.05493 Eigenvalues --- 0.05515 0.05539 0.05548 0.05662 0.05783 Eigenvalues --- 0.05806 0.05864 0.05885 0.05939 0.07480 Eigenvalues --- 0.08678 0.08960 0.09438 0.09472 0.09620 Eigenvalues --- 0.09699 0.09716 0.10452 0.11102 0.11538 Eigenvalues --- 0.12202 0.12459 0.12872 0.12949 0.13070 Eigenvalues --- 0.13358 0.13910 0.14327 0.15038 0.15903 Eigenvalues --- 0.15942 0.15980 0.15993 0.16003 0.16007 Eigenvalues --- 0.16011 0.16015 0.16022 0.16036 0.16054 Eigenvalues --- 0.16081 0.16129 0.16147 0.16154 0.16188 Eigenvalues --- 0.16642 0.16841 0.18817 0.21976 0.22070 Eigenvalues --- 0.22640 0.22790 0.23006 0.23655 0.24496 Eigenvalues --- 0.24973 0.30314 0.30395 0.30594 0.30973 Eigenvalues --- 0.34188 0.34198 0.34204 0.34253 0.34264 Eigenvalues --- 0.34270 0.34271 0.34286 0.34323 0.34359 Eigenvalues --- 0.34362 0.34372 0.34391 0.34411 0.34420 Eigenvalues --- 0.34433 0.34492 0.34506 0.34612 0.34865 Eigenvalues --- 0.36102 0.36377 0.36680 0.37034 0.37222 Eigenvalues --- 0.37233 0.37313 0.37418 0.38082 0.41701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.80677666D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30668 -0.34892 0.06580 -0.06988 0.04632 Iteration 1 RMS(Cart)= 0.00139256 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41930 -0.00001 0.00006 -0.00010 -0.00005 4.41925 R2 4.41687 0.00001 -0.00008 -0.00002 -0.00010 4.41676 R3 3.84272 0.00002 -0.00003 0.00005 0.00002 3.84274 R4 3.81703 0.00001 0.00011 0.00001 0.00011 3.81714 R5 5.56885 0.00000 -0.00004 0.00025 0.00021 5.56905 R6 5.62791 -0.00001 -0.00014 0.00005 -0.00009 5.62782 R7 4.03629 0.00000 -0.00003 0.00000 -0.00003 4.03627 R8 3.99066 0.00000 -0.00004 0.00000 -0.00004 3.99062 R9 2.76635 0.00000 -0.00005 0.00001 -0.00004 2.76631 R10 2.75186 -0.00001 0.00002 -0.00001 0.00001 2.75187 R11 2.06681 0.00000 0.00001 -0.00001 0.00000 2.06682 R12 2.06271 0.00000 0.00000 0.00001 0.00001 2.06272 R13 2.86937 0.00000 0.00001 -0.00001 0.00000 2.86937 R14 2.06876 0.00000 0.00000 0.00001 0.00001 2.06878 R15 2.06878 0.00000 0.00000 -0.00001 -0.00001 2.06877 R16 2.06639 0.00000 0.00000 -0.00001 0.00000 2.06639 R17 2.06922 0.00000 -0.00001 0.00001 0.00000 2.06922 R18 2.06670 0.00000 0.00000 0.00001 0.00000 2.06670 R19 2.87401 -0.00001 0.00001 -0.00004 -0.00002 2.87398 R20 2.06705 0.00000 0.00001 0.00000 0.00001 2.06706 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R23 2.75455 -0.00002 -0.00002 -0.00005 -0.00008 2.75448 R24 2.77227 -0.00001 0.00003 -0.00002 0.00002 2.77228 R25 2.06783 0.00000 0.00001 0.00000 0.00001 2.06784 R26 2.06829 0.00001 0.00000 0.00002 0.00002 2.06831 R27 2.87348 0.00000 0.00001 0.00000 0.00001 2.87349 R28 2.06116 0.00000 -0.00001 0.00000 -0.00001 2.06115 R29 2.06540 0.00000 0.00000 0.00000 0.00000 2.06540 R30 2.86893 -0.00001 -0.00001 -0.00003 -0.00004 2.86889 R31 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 R32 2.06710 0.00001 0.00000 0.00001 0.00001 2.06711 R33 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 R34 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 R35 2.06661 0.00000 0.00001 0.00000 0.00001 2.06661 R36 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R37 2.08066 -0.00001 0.00001 -0.00001 0.00000 2.08066 R38 2.07984 0.00000 0.00001 0.00000 0.00002 2.07986 R39 2.08125 0.00001 0.00000 0.00001 0.00001 2.08126 R40 2.07848 0.00000 0.00001 0.00000 0.00000 2.07848 R41 2.07821 0.00000 -0.00001 0.00000 -0.00001 2.07820 R42 2.07710 0.00001 0.00002 0.00002 0.00004 2.07714 A1 1.91421 0.00000 -0.00010 0.00008 -0.00002 1.91420 A2 1.98589 0.00001 0.00013 0.00010 0.00023 1.98612 A3 1.90000 0.00000 -0.00022 -0.00014 -0.00036 1.89964 A4 1.83568 0.00000 0.00005 0.00002 0.00007 1.83576 A5 2.09347 0.00000 0.00017 -0.00005 0.00012 2.09359 A6 1.73000 -0.00001 0.00001 0.00000 0.00001 1.73001 A7 1.40246 0.00000 -0.00004 -0.00002 -0.00006 1.40240 A8 1.63345 0.00001 0.00021 0.00005 0.00026 1.63371 A9 1.90728 0.00000 -0.00025 -0.00022 -0.00047 1.90681 A10 1.62088 0.00002 0.00017 0.00014 0.00031 1.62120 A11 1.91334 -0.00001 -0.00001 -0.00017 -0.00017 1.91317 A12 2.61676 -0.00001 -0.00007 0.00015 0.00008 2.61683 A13 1.40576 0.00000 -0.00003 0.00001 -0.00001 1.40575 A14 1.39436 0.00000 0.00001 0.00004 0.00005 1.39442 A15 2.11929 -0.00001 0.00004 0.00001 0.00005 2.11935 A16 2.12032 0.00000 -0.00006 -0.00004 -0.00010 2.12022 A17 2.01022 0.00001 0.00003 0.00003 0.00006 2.01028 A18 1.88384 0.00000 0.00004 -0.00006 -0.00002 1.88382 A19 1.84174 0.00001 -0.00004 0.00012 0.00008 1.84183 A20 1.94106 -0.00001 0.00002 -0.00006 -0.00004 1.94102 A21 1.89695 0.00000 -0.00002 0.00002 0.00000 1.89695 A22 1.95970 0.00000 0.00005 -0.00008 -0.00003 1.95967 A23 1.93583 0.00000 -0.00006 0.00006 0.00000 1.93584 A24 1.95751 -0.00001 0.00003 -0.00006 -0.00002 1.95749 A25 1.90783 0.00001 0.00000 0.00002 0.00002 1.90785 A26 1.92876 0.00000 -0.00003 0.00000 -0.00003 1.92873 A27 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A28 1.90348 0.00000 -0.00001 0.00001 0.00000 1.90348 A29 1.88262 0.00000 0.00001 0.00001 0.00003 1.88265 A30 1.88339 -0.00001 0.00002 -0.00003 -0.00001 1.88338 A31 1.83372 0.00000 -0.00002 0.00002 0.00001 1.83372 A32 1.96106 0.00001 -0.00005 0.00000 -0.00005 1.96102 A33 1.88101 0.00000 0.00003 -0.00002 0.00001 1.88101 A34 1.95692 0.00000 -0.00004 0.00003 -0.00001 1.95691 A35 1.94160 0.00000 0.00006 -0.00001 0.00005 1.94164 A36 1.95060 0.00000 -0.00006 0.00003 -0.00003 1.95057 A37 1.90682 -0.00001 0.00003 -0.00005 -0.00002 1.90681 A38 1.93680 0.00000 0.00007 -0.00002 0.00005 1.93685 A39 1.87936 0.00000 0.00001 -0.00001 -0.00001 1.87936 A40 1.89221 0.00000 -0.00006 0.00004 -0.00002 1.89219 A41 1.89643 0.00000 0.00002 0.00000 0.00002 1.89645 A42 2.11264 0.00003 0.00007 0.00014 0.00021 2.11285 A43 2.11095 -0.00003 -0.00004 -0.00004 -0.00008 2.11087 A44 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A45 1.83484 0.00000 0.00003 0.00002 0.00006 1.83490 A46 1.88084 0.00000 0.00001 0.00001 0.00002 1.88086 A47 1.96285 0.00000 -0.00002 -0.00002 -0.00004 1.96281 A48 1.87949 0.00000 0.00000 -0.00001 0.00000 1.87949 A49 1.94289 0.00000 -0.00004 0.00001 -0.00004 1.94285 A50 1.95664 0.00000 0.00002 -0.00001 0.00001 1.95665 A51 1.83938 0.00001 0.00003 0.00007 0.00010 1.83947 A52 1.88373 0.00000 -0.00002 -0.00003 -0.00005 1.88368 A53 1.94018 -0.00001 -0.00002 -0.00008 -0.00010 1.94008 A54 1.88434 0.00000 -0.00002 0.00003 0.00002 1.88436 A55 1.94591 0.00000 0.00002 -0.00002 0.00000 1.94591 A56 1.96458 0.00001 0.00001 0.00003 0.00005 1.96462 A57 1.90474 0.00001 -0.00001 0.00009 0.00008 1.90482 A58 1.93362 -0.00001 -0.00001 -0.00009 -0.00010 1.93352 A59 1.96114 0.00000 0.00000 -0.00002 -0.00002 1.96112 A60 1.88211 0.00000 0.00001 -0.00003 -0.00002 1.88208 A61 1.87942 0.00000 0.00000 0.00005 0.00005 1.87946 A62 1.90042 0.00000 0.00002 0.00001 0.00003 1.90044 A63 1.90490 0.00000 0.00003 0.00002 0.00004 1.90494 A64 1.93991 0.00000 -0.00003 0.00000 -0.00003 1.93988 A65 1.95090 0.00000 0.00002 -0.00003 -0.00002 1.95088 A66 1.89413 0.00000 0.00000 -0.00001 -0.00001 1.89412 A67 1.88385 0.00000 0.00002 0.00001 0.00003 1.88388 A68 1.88851 0.00000 -0.00003 0.00002 -0.00001 1.88849 A69 1.91801 0.00002 -0.00008 0.00003 -0.00004 1.91796 A70 1.97783 -0.00001 0.00000 -0.00002 -0.00002 1.97781 A71 2.02610 -0.00001 0.00014 -0.00004 0.00010 2.02620 A72 1.84428 0.00000 -0.00006 -0.00001 -0.00007 1.84421 A73 1.82560 0.00000 0.00001 0.00002 0.00002 1.82562 A74 1.85757 0.00001 -0.00001 0.00001 0.00000 1.85757 A75 1.96360 0.00002 0.00009 0.00010 0.00019 1.96378 A76 1.96839 0.00000 0.00032 0.00008 0.00039 1.96878 A77 1.96825 0.00000 -0.00030 -0.00015 -0.00046 1.96780 A78 1.85212 -0.00001 -0.00002 0.00002 -0.00001 1.85211 A79 1.85028 -0.00001 -0.00006 -0.00002 -0.00008 1.85021 A80 1.85158 0.00000 -0.00003 -0.00002 -0.00005 1.85153 D1 -0.47108 0.00000 -0.00020 0.00015 -0.00004 -0.47113 D2 -2.52148 0.00000 -0.00027 0.00000 -0.00027 -2.52175 D3 1.85076 0.00000 -0.00022 0.00003 -0.00019 1.85057 D4 0.46674 0.00000 0.00020 -0.00013 0.00006 0.46680 D5 2.60887 0.00001 0.00033 0.00005 0.00037 2.60925 D6 -1.75037 0.00000 0.00046 0.00004 0.00050 -1.74988 D7 1.83843 0.00000 -0.00066 0.00012 -0.00054 1.83789 D8 -1.01532 -0.00001 -0.00074 0.00011 -0.00063 -1.01595 D9 -0.25688 -0.00001 -0.00065 -0.00005 -0.00070 -0.25758 D10 -3.11063 -0.00001 -0.00072 -0.00006 -0.00078 -3.11142 D11 -2.43104 -0.00001 -0.00086 0.00000 -0.00086 -2.43191 D12 0.99839 -0.00001 -0.00094 -0.00001 -0.00095 0.99744 D13 -3.07662 0.00000 -0.00010 -0.00021 -0.00031 -3.07693 D14 -0.28254 0.00001 -0.00001 0.00011 0.00011 -0.28243 D15 -0.85297 0.00001 -0.00031 -0.00028 -0.00059 -0.85355 D16 1.94112 0.00001 -0.00021 0.00004 -0.00017 1.94095 D17 1.12772 0.00000 -0.00016 -0.00028 -0.00044 1.12728 D18 -2.36138 0.00000 -0.00007 0.00005 -0.00002 -2.36140 D19 0.34713 0.00000 0.00016 -0.00012 0.00003 0.34717 D20 -1.26390 -0.00002 0.00002 -0.00026 -0.00024 -1.26414 D21 2.22419 -0.00001 0.00016 -0.00029 -0.00013 2.22406 D22 -0.34804 0.00000 -0.00017 0.00013 -0.00004 -0.34808 D23 1.27786 0.00000 0.00002 0.00015 0.00017 1.27803 D24 -2.21825 0.00000 0.00011 0.00036 0.00047 -2.21778 D25 -3.09030 0.00000 0.00047 0.00061 0.00108 -3.08922 D26 -1.03158 0.00001 0.00034 0.00061 0.00095 -1.03064 D27 1.12641 0.00000 0.00043 0.00059 0.00102 1.12743 D28 1.78778 0.00000 0.00049 0.00062 0.00111 1.78889 D29 -2.43669 0.00000 0.00035 0.00062 0.00098 -2.43571 D30 -0.27869 0.00000 0.00045 0.00060 0.00104 -0.27764 D31 -0.64288 0.00000 0.00018 0.00041 0.00059 -0.64228 D32 1.41584 0.00001 0.00005 0.00041 0.00046 1.41630 D33 -2.70935 0.00000 0.00014 0.00039 0.00053 -2.70882 D34 1.34540 0.00001 0.00030 0.00050 0.00080 1.34620 D35 -2.84345 0.00001 0.00056 0.00064 0.00121 -2.84224 D36 -0.74644 0.00000 0.00053 0.00057 0.00110 -0.74534 D37 2.85245 0.00000 0.00018 0.00035 0.00052 2.85297 D38 -1.33640 0.00000 0.00044 0.00049 0.00093 -1.33547 D39 0.76061 0.00000 0.00040 0.00042 0.00082 0.76143 D40 -1.05329 0.00000 0.00053 0.00065 0.00117 -1.05212 D41 1.04104 0.00001 0.00079 0.00079 0.00158 1.04262 D42 3.13805 0.00000 0.00076 0.00071 0.00147 3.13952 D43 -2.26456 -0.00001 -0.00005 -0.00022 -0.00026 -2.26482 D44 -0.23879 0.00000 -0.00007 -0.00016 -0.00023 -0.23902 D45 1.86168 0.00000 -0.00015 -0.00004 -0.00019 1.86149 D46 0.60624 -0.00001 0.00001 -0.00022 -0.00021 0.60603 D47 2.63200 0.00000 -0.00001 -0.00016 -0.00018 2.63183 D48 -1.55071 0.00000 -0.00009 -0.00005 -0.00014 -1.55085 D49 -2.69337 0.00000 -0.00033 0.00027 -0.00006 -2.69343 D50 -0.69000 0.00000 -0.00029 0.00024 -0.00005 -0.69005 D51 1.42354 0.00000 -0.00026 0.00024 -0.00002 1.42352 D52 0.71920 0.00001 -0.00040 0.00026 -0.00014 0.71906 D53 2.72257 0.00000 -0.00037 0.00023 -0.00013 2.72243 D54 -1.44708 0.00000 -0.00034 0.00024 -0.00010 -1.44718 D55 1.04617 0.00000 -0.00005 0.00001 -0.00004 1.04613 D56 3.13200 0.00000 -0.00003 0.00000 -0.00003 3.13196 D57 -1.08183 0.00000 -0.00003 0.00003 -0.00001 -1.08183 D58 -1.06687 0.00000 -0.00016 0.00018 0.00003 -1.06684 D59 1.01895 0.00000 -0.00014 0.00017 0.00003 1.01899 D60 3.08831 0.00000 -0.00014 0.00020 0.00006 3.08837 D61 3.09012 0.00000 -0.00012 0.00017 0.00005 3.09016 D62 -1.10724 0.00000 -0.00010 0.00015 0.00005 -1.10719 D63 0.96212 0.00000 -0.00011 0.00018 0.00008 0.96219 D64 1.09971 0.00000 -0.00022 0.00014 -0.00008 1.09962 D65 -3.10541 0.00000 -0.00023 0.00011 -0.00012 -3.10553 D66 -1.01476 0.00000 -0.00014 0.00007 -0.00007 -1.01482 D67 -1.02521 0.00000 -0.00018 0.00014 -0.00003 -1.02524 D68 1.05286 0.00000 -0.00019 0.00012 -0.00007 1.05279 D69 -3.13967 0.00000 -0.00010 0.00008 -0.00002 -3.13969 D70 -3.13305 0.00000 -0.00023 0.00016 -0.00007 -3.13312 D71 -1.05498 0.00000 -0.00024 0.00013 -0.00011 -1.05509 D72 1.03568 0.00000 -0.00015 0.00010 -0.00006 1.03562 D73 -0.77742 0.00000 0.00000 0.00002 0.00002 -0.77740 D74 -2.77847 0.00000 -0.00002 0.00001 -0.00001 -2.77848 D75 1.33943 0.00000 -0.00004 0.00003 -0.00001 1.33942 D76 2.69282 0.00000 -0.00008 -0.00028 -0.00036 2.69246 D77 0.69177 0.00000 -0.00010 -0.00029 -0.00039 0.69139 D78 -1.47351 0.00000 -0.00012 -0.00027 -0.00039 -1.47390 D79 -0.14255 -0.00001 -0.00043 -0.00126 -0.00169 -0.14425 D80 -2.15263 -0.00001 -0.00042 -0.00132 -0.00174 -2.15437 D81 1.96814 -0.00001 -0.00040 -0.00129 -0.00169 1.96645 D82 2.67073 0.00000 -0.00033 -0.00093 -0.00126 2.66947 D83 0.66066 0.00000 -0.00031 -0.00099 -0.00130 0.65936 D84 -1.50176 0.00000 -0.00030 -0.00096 -0.00125 -1.50302 D85 -3.12680 0.00000 0.00002 0.00011 0.00014 -3.12667 D86 -1.03830 0.00000 0.00003 0.00011 0.00013 -1.03816 D87 1.07380 0.00000 -0.00002 0.00011 0.00008 1.07389 D88 -1.07291 0.00000 0.00002 0.00014 0.00016 -1.07276 D89 1.01559 0.00000 0.00002 0.00013 0.00015 1.01575 D90 3.12769 0.00000 -0.00002 0.00013 0.00011 3.12780 D91 1.03370 0.00000 0.00001 0.00012 0.00014 1.03383 D92 3.12220 0.00000 0.00001 0.00012 0.00013 3.12234 D93 -1.04888 0.00000 -0.00003 0.00012 0.00008 -1.04880 D94 -3.13945 0.00000 0.00009 -0.00005 0.00003 -3.13942 D95 -1.06971 0.00000 0.00008 -0.00009 -0.00001 -1.06972 D96 1.06038 0.00000 0.00010 -0.00016 -0.00007 1.06032 D97 -1.09261 0.00000 0.00012 -0.00004 0.00009 -1.09252 D98 0.97714 0.00000 0.00012 -0.00007 0.00004 0.97718 D99 3.10723 0.00000 0.00013 -0.00014 -0.00001 3.10722 D100 1.02804 0.00000 0.00013 0.00002 0.00014 1.02818 D101 3.09778 0.00000 0.00012 -0.00002 0.00010 3.09788 D102 -1.05532 0.00000 0.00014 -0.00009 0.00004 -1.05527 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006747 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-8.833262D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.624894 -0.363407 -0.020254 2 12 0 2.678872 -1.160074 0.562539 3 17 0 0.793481 -1.155446 -1.702451 4 17 0 0.103056 -1.148732 2.057268 5 8 0 -2.544248 -1.012704 -0.192253 6 6 0 -3.081340 -2.049545 0.690588 7 1 0 -3.555251 -2.811754 0.065567 8 1 0 -2.213711 -2.491609 1.183807 9 6 0 -4.041994 -1.460862 1.708504 10 1 0 -4.895078 -0.966130 1.233147 11 1 0 -4.431520 -2.262312 2.344439 12 1 0 -3.525861 -0.742941 2.351858 13 6 0 -3.332566 -0.747338 -1.387548 14 1 0 -4.389773 -0.756427 -1.102558 15 1 0 -3.073757 0.274899 -1.677589 16 6 0 -3.033016 -1.730828 -2.508258 17 1 0 -3.296831 -2.755272 -2.230043 18 1 0 -3.623580 -1.463334 -3.390861 19 1 0 -1.973124 -1.707750 -2.776367 20 8 0 -0.929281 1.613650 -0.300905 21 6 0 -1.713028 2.395827 0.647016 22 1 0 -2.592992 1.782838 0.864496 23 1 0 -2.055784 3.298764 0.132080 24 6 0 -0.052401 2.394511 -1.180399 25 1 0 0.766811 1.723678 -1.442180 26 1 0 0.361558 3.220058 -0.595865 27 6 0 -0.797427 2.870648 -2.414501 28 1 0 -0.113652 3.446078 -3.046800 29 1 0 -1.160766 2.021311 -3.000298 30 1 0 -1.644583 3.517911 -2.165763 31 6 0 -0.937704 2.719277 1.914469 32 1 0 -1.579733 3.292413 2.591890 33 1 0 -0.619756 1.806592 2.426218 34 1 0 -0.048822 3.320198 1.704032 35 6 0 2.839158 0.969314 0.608201 36 1 0 3.566781 1.273825 1.376397 37 1 0 3.206634 1.398931 -0.336121 38 1 0 1.919525 1.518949 0.863473 39 6 0 3.578902 -3.064290 0.715435 40 1 0 4.365779 -3.219904 -0.037133 41 1 0 4.053375 -3.234215 1.692889 42 1 0 2.861514 -3.885699 0.578234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.448071 0.000000 3 Cl 2.338568 2.947016 0.000000 4 Cl 2.337251 2.978116 3.822594 0.000000 5 O 2.033492 5.279433 3.666266 3.476646 0.000000 6 C 3.063084 5.829888 4.641151 3.580455 1.463869 7 H 3.819523 6.468332 4.978023 4.485056 2.079706 8 H 2.916049 5.108457 4.377102 2.816676 2.046938 9 C 3.983664 6.824496 5.925345 4.171391 2.461090 10 H 4.490964 7.606053 6.404161 5.068911 2.749606 11 H 4.867033 7.412676 6.700977 4.678130 3.399723 12 H 3.766507 6.471042 5.938375 3.663399 2.740226 13 C 3.057513 6.333292 4.158122 4.881739 1.456226 14 H 3.937024 7.273322 5.233087 5.506715 2.073715 15 H 3.025083 6.337986 4.123352 5.105686 2.035811 16 C 3.722776 6.510086 3.952527 5.569364 2.473556 17 H 4.212295 6.786177 4.423623 5.702739 2.784872 18 H 4.643593 7.445955 4.738771 6.608245 3.405748 19 H 3.349797 5.752330 3.018681 5.290279 2.736223 20 O 2.019943 4.632261 3.549666 3.775904 3.085071 21 C 3.040174 5.651580 4.941065 4.225029 3.607407 22 H 3.043446 6.045201 5.166327 4.157581 2.989006 23 H 3.934736 6.517937 5.596767 5.305389 4.351155 24 C 3.046276 4.809653 3.686495 4.802210 4.335303 25 H 2.883512 3.998862 2.890987 4.575746 4.473614 26 H 3.761069 5.088949 4.533886 5.117838 5.150038 27 C 4.027568 6.098700 4.387190 6.079721 4.803145 28 H 4.892191 6.483993 4.878954 6.871009 5.825546 29 H 3.854180 6.128446 3.949085 6.101262 4.359403 30 H 4.550561 6.929606 5.291415 6.531906 5.023009 31 C 3.652937 5.473272 5.576073 4.008126 4.576784 32 H 4.593477 6.486804 6.622458 4.779264 5.216874 33 H 3.270190 4.812001 5.274165 3.064722 4.302149 34 H 4.107794 5.368069 5.687266 4.485441 5.347625 35 C 3.764406 2.135900 3.746800 3.751289 5.792252 36 H 4.711826 2.715624 4.803318 4.281327 6.710705 37 H 4.229210 2.763084 3.770280 4.674516 6.237735 38 H 3.286078 2.800774 3.873543 3.441109 5.239189 39 C 5.050535 2.111745 4.153123 4.189437 6.521186 40 H 5.750363 2.729131 4.449335 5.181416 7.255637 41 H 5.750009 2.732949 5.145535 4.481856 7.212316 42 H 4.991970 2.731783 4.114920 4.157839 6.170090 6 7 8 9 10 6 C 0.000000 7 H 1.093712 0.000000 8 H 1.091543 1.775580 0.000000 9 C 1.518406 2.181988 2.163415 0.000000 10 H 2.181239 2.562168 3.085327 1.094749 0.000000 11 H 2.145572 2.502597 2.513626 1.094745 1.769164 12 H 2.159776 3.083501 2.478693 1.093484 1.782156 13 C 2.465259 2.534352 3.302451 3.255448 3.058979 14 H 2.568953 2.507052 3.601883 2.918775 2.398922 15 H 3.318337 3.577409 4.071957 3.926319 3.650993 16 C 3.215048 2.840018 3.857641 4.344192 4.248547 17 H 3.012403 2.310800 3.591245 4.212235 4.212969 18 H 4.158833 3.710767 4.896189 5.116503 4.821345 19 H 3.655782 3.434900 4.044168 4.945224 5.016375 20 O 4.362730 5.158897 4.550525 4.814491 4.973542 21 C 4.651398 5.554347 4.942252 4.628703 4.666020 22 H 3.867284 4.761776 4.303105 3.651513 3.604488 23 H 5.474313 6.292158 5.887230 5.392975 5.240539 24 C 5.694268 6.397466 5.842508 6.255119 6.369508 25 H 5.796048 6.443885 5.792060 6.572116 6.815381 26 H 6.424735 7.222301 6.513247 6.827327 6.964314 27 C 6.250290 6.785721 6.611163 6.803555 6.694546 28 H 7.278538 7.790500 7.587122 7.881805 7.787654 29 H 5.820920 6.204160 6.243547 6.526854 6.386857 30 H 6.420247 6.978119 6.903467 6.748756 6.498071 31 C 5.369798 6.392363 5.414370 5.210816 5.450434 32 H 5.865687 6.895348 5.986612 5.425561 5.565328 33 H 4.893015 5.959775 4.749611 4.785716 5.233524 34 H 6.249590 7.251238 6.223703 6.229284 6.486951 35 C 6.646246 7.448448 6.151487 7.380154 7.997180 36 H 7.464090 8.314660 6.901426 8.092111 8.754483 37 H 7.244635 7.975858 6.842999 8.056148 8.584512 38 H 6.145949 7.026010 5.768088 6.718115 7.262995 39 C 6.737147 7.168141 5.839667 7.850810 8.745206 40 H 7.573565 7.932203 6.731330 8.765393 9.615434 41 H 7.301522 7.792166 6.331430 8.287342 9.242856 42 H 6.221061 6.526182 5.297935 7.403767 8.313694 11 12 13 14 15 11 H 0.000000 12 H 1.768830 0.000000 13 C 4.174993 3.744401 0.000000 14 H 3.761810 3.560831 1.094983 0.000000 15 H 4.945470 4.180532 1.093653 1.768105 0.000000 16 C 5.078086 4.983929 1.520847 2.183172 2.171316 17 H 4.738819 5.009566 2.177814 2.541875 3.088188 18 H 5.846776 5.788553 2.147232 2.514578 2.501812 19 H 5.707355 5.444313 2.167785 3.089797 2.519842 20 O 5.855476 4.396920 3.539893 4.270236 2.878592 21 C 5.654176 4.005586 4.079442 4.490287 3.428368 22 H 4.683338 3.076046 3.467055 3.680434 2.994531 23 H 6.439271 4.839827 4.506704 4.839050 3.668096 24 C 7.299805 5.863904 4.546824 5.361647 3.724049 25 H 7.566322 6.237465 4.786836 5.732069 4.111488 26 H 7.853366 6.285417 5.478462 6.216455 4.652470 27 C 7.886787 6.574235 4.535569 5.270846 3.530244 28 H 8.960756 7.637838 5.540692 6.302883 4.548992 29 H 7.590353 6.471503 3.870801 4.663017 2.908444 30 H 7.843463 6.488681 4.652661 5.190033 3.577426 31 C 6.099824 4.344747 5.353140 5.753239 4.841548 32 H 6.248911 4.486548 5.935313 6.159413 5.437458 33 H 5.576039 3.866665 5.331670 5.764924 5.020900 34 H 7.126190 5.386890 6.073359 6.583287 5.464379 35 C 8.143751 6.818037 6.709701 7.626422 6.377272 36 H 8.798533 7.438040 7.702304 8.577522 7.377088 37 H 8.884340 7.559057 6.962264 7.933372 6.519685 38 H 7.538366 6.081421 6.147164 6.989267 5.739122 39 C 8.213627 7.651418 7.586778 8.493003 7.818863 40 H 9.164132 8.609332 8.197665 9.157703 8.381613 41 H 8.565194 8.005343 8.380083 9.232589 8.629602 42 H 7.677447 7.336295 7.216664 8.074562 7.591229 16 17 18 19 20 16 C 0.000000 17 H 1.093840 0.000000 18 H 1.095129 1.767305 0.000000 19 H 1.093520 1.774252 1.778019 0.000000 20 O 4.525886 5.330511 5.125906 4.271910 0.000000 21 C 5.359796 6.108987 5.903202 5.350378 1.457606 22 H 4.890292 5.537690 5.450488 5.081764 2.038313 23 H 5.763954 6.615978 6.127535 5.790602 2.072702 24 C 5.259819 6.176434 5.702845 4.802586 1.467028 25 H 5.244885 6.098762 5.764542 4.589335 2.047277 26 H 6.300131 7.194367 6.754813 5.872701 2.081781 27 C 5.116662 6.158897 5.265342 4.740774 2.462665 28 H 5.967669 7.018295 6.044858 5.485683 3.400439 29 H 4.222081 5.288838 4.284944 3.823083 2.739799 30 H 5.440066 6.487440 5.498191 5.271462 2.759632 31 C 6.614703 7.260382 7.270124 6.532581 2.475957 32 H 7.304553 7.923001 7.911242 7.346738 3.407285 33 H 6.533469 7.046850 7.318045 6.422545 2.751405 34 H 7.222304 7.933337 7.849778 7.004083 2.776200 35 C 7.175340 7.718712 7.979803 6.463746 3.929729 36 H 8.226531 8.737803 9.050972 7.538288 4.810758 37 H 7.310732 7.946030 8.010982 6.514304 4.141634 38 H 6.815959 7.419513 7.597328 6.229987 3.079032 39 C 7.475813 7.486457 8.443961 6.697602 6.575696 40 H 7.941408 7.983753 8.840977 7.069066 7.174292 41 H 8.374172 8.345317 9.376363 7.656568 7.232141 42 H 6.993953 6.862178 7.979850 6.274593 6.736902 21 22 23 24 25 21 C 0.000000 22 H 1.094253 0.000000 23 H 1.094502 1.767216 0.000000 24 C 2.469237 3.318183 2.560043 0.000000 25 H 3.311514 4.075847 3.595307 1.090712 0.000000 26 H 2.554999 3.595500 2.525796 1.092964 1.766247 27 C 3.230583 3.893483 2.872599 1.518150 2.169744 28 H 4.159965 4.920542 3.728118 2.143129 2.513302 29 H 3.707851 4.128532 3.499248 2.163281 2.496372 30 H 3.029106 3.618346 2.344610 2.183579 3.091548 31 C 1.520587 2.172404 2.182388 3.235343 3.894057 32 H 2.145732 2.507867 2.505460 4.167629 4.923506 33 H 2.169793 2.516584 3.090602 3.698003 4.110224 34 H 2.177458 3.088866 2.549390 3.029332 3.621158 35 C 4.770623 5.498705 5.441827 3.686650 3.011270 36 H 5.446767 6.201930 6.104256 4.570735 3.998321 37 H 5.115021 5.935025 5.614412 3.510739 2.698437 38 H 3.743156 4.520227 4.416533 2.971954 2.585865 39 C 7.604083 7.849149 8.519298 6.824885 5.957163 40 H 8.303998 8.617705 9.151946 7.235262 6.274211 41 H 8.126662 8.368468 9.079525 7.536295 6.723903 42 H 7.771019 7.871842 8.717533 7.143159 6.319412 26 27 28 29 30 26 H 0.000000 27 C 2.184667 0.000000 28 H 2.506789 1.094747 0.000000 29 H 3.088003 1.093868 1.768777 0.000000 30 H 2.564742 1.094757 1.767805 1.780544 0.000000 31 C 2.870652 4.333887 5.081486 4.969090 4.217321 32 H 3.733046 5.084667 5.828193 5.750113 4.763436 33 H 3.477621 4.959470 5.735676 5.457643 5.006513 34 H 2.338369 4.210086 4.752942 5.005422 4.190568 35 C 3.557263 5.096720 5.311542 5.488839 5.856121 36 H 4.236873 5.997255 6.150524 6.485669 6.688882 37 H 3.387982 4.745326 4.750041 5.153579 5.601069 38 H 2.729597 4.466994 4.810184 4.966819 5.086747 39 C 7.180796 8.010758 8.377008 7.882542 8.883213 40 H 7.603885 8.330990 8.576637 8.172722 9.276511 41 H 7.779817 8.813075 9.189945 8.765491 9.640910 42 H 7.623652 8.245759 8.703301 7.992334 9.091087 31 32 33 34 35 31 C 0.000000 32 H 1.095255 0.000000 33 H 1.093605 1.776701 0.000000 34 H 1.093389 1.769958 1.771587 0.000000 35 C 4.362728 5.372002 3.996287 3.881744 0.000000 36 H 4.761222 5.660276 4.348915 4.167442 1.101040 37 H 4.897347 5.921810 4.736873 4.295520 1.100616 38 H 3.272482 4.286888 2.995474 2.797397 1.101357 39 C 7.435527 8.398825 6.654397 7.409412 4.102277 40 H 8.198143 9.201692 7.495953 8.080426 4.505171 41 H 7.772004 8.668159 6.912718 7.732301 4.507829 42 H 7.735974 8.677832 6.923617 7.852543 4.855157 36 37 38 39 40 36 H 0.000000 37 H 1.754445 0.000000 38 H 1.742592 1.763542 0.000000 39 C 4.388195 4.600511 4.876630 0.000000 40 H 4.778082 4.771441 5.408509 1.099886 0.000000 41 H 4.545258 5.128343 5.275776 1.099735 1.758061 42 H 5.268317 5.374242 5.493535 1.099174 1.756352 41 42 41 H 0.000000 42 H 1.757107 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3382970 0.2546808 0.2224788 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.1839870003 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23793. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.07D-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= 0.000035 0.000102 0.000238 Rot= 1.000000 0.000004 0.000004 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973226865 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23793. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000031943 -0.000009805 -0.000034906 2 12 -0.000008941 0.000013997 0.000008403 3 17 -0.000002885 0.000003566 0.000007732 4 17 0.000003679 0.000001646 0.000008548 5 8 -0.000024785 0.000025634 -0.000004703 6 6 0.000013177 -0.000019791 0.000005797 7 1 -0.000004604 0.000001832 0.000007588 8 1 0.000001618 0.000001891 -0.000001766 9 6 0.000002683 0.000003194 0.000012217 10 1 0.000002200 -0.000002640 -0.000002428 11 1 0.000001417 0.000004960 0.000007304 12 1 0.000000390 0.000002697 0.000001870 13 6 0.000011608 -0.000024785 0.000003004 14 1 -0.000002416 0.000001743 0.000006164 15 1 -0.000000801 -0.000003754 -0.000000797 16 6 0.000000292 -0.000009161 0.000007498 17 1 -0.000001345 -0.000003901 0.000001768 18 1 -0.000000012 -0.000006702 0.000003286 19 1 0.000000422 -0.000002589 0.000005211 20 8 -0.000020695 0.000016635 0.000033588 21 6 0.000008814 -0.000007092 -0.000011135 22 1 -0.000003351 0.000003810 -0.000002483 23 1 -0.000000148 0.000003571 -0.000008560 24 6 -0.000000522 -0.000022325 -0.000009558 25 1 0.000000840 0.000002971 -0.000004544 26 1 -0.000008717 0.000002658 -0.000005439 27 6 0.000003624 0.000000872 0.000000989 28 1 -0.000004851 -0.000007970 -0.000010432 29 1 -0.000000105 -0.000010509 -0.000004152 30 1 -0.000006184 -0.000006244 -0.000003713 31 6 0.000002565 0.000002246 -0.000005572 32 1 -0.000002300 0.000003738 -0.000005005 33 1 -0.000002781 0.000004030 -0.000003729 34 1 -0.000001810 0.000006562 -0.000008390 35 6 0.000026529 0.000006617 0.000000816 36 1 -0.000003197 0.000011514 -0.000009599 37 1 -0.000005637 -0.000002144 -0.000006451 38 1 -0.000008747 0.000000438 0.000001440 39 6 -0.000004424 -0.000001744 -0.000006784 40 1 0.000006000 0.000001362 0.000011538 41 1 -0.000004867 0.000013220 0.000012107 42 1 0.000006324 -0.000000250 0.000003277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034906 RMS 0.000009580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025580 RMS 0.000005480 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 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.57D-07 DEPred=-8.83D-08 R= 1.78D+00 Trust test= 1.78D+00 RLast= 6.26D-03 DXMaxT set to 6.62D-01 ITU= 0 0 0 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00261 0.00361 0.00471 0.00510 Eigenvalues --- 0.00523 0.00535 0.00674 0.00751 0.00806 Eigenvalues --- 0.00908 0.00986 0.01075 0.01372 0.01499 Eigenvalues --- 0.01576 0.01945 0.03180 0.04144 0.04318 Eigenvalues --- 0.04398 0.04551 0.04806 0.04878 0.05259 Eigenvalues --- 0.05329 0.05370 0.05393 0.05454 0.05491 Eigenvalues --- 0.05515 0.05532 0.05544 0.05614 0.05793 Eigenvalues --- 0.05805 0.05862 0.05902 0.05973 0.07464 Eigenvalues --- 0.08522 0.09009 0.09294 0.09469 0.09594 Eigenvalues --- 0.09684 0.09714 0.10464 0.11038 0.11347 Eigenvalues --- 0.12372 0.12758 0.12851 0.12939 0.13028 Eigenvalues --- 0.13197 0.13729 0.14718 0.15144 0.15881 Eigenvalues --- 0.15906 0.15944 0.15991 0.15998 0.16005 Eigenvalues --- 0.16012 0.16017 0.16025 0.16035 0.16046 Eigenvalues --- 0.16083 0.16111 0.16154 0.16183 0.16268 Eigenvalues --- 0.16677 0.16725 0.18524 0.21933 0.21981 Eigenvalues --- 0.22577 0.22724 0.23035 0.23979 0.24476 Eigenvalues --- 0.25054 0.30329 0.30405 0.30596 0.30913 Eigenvalues --- 0.34188 0.34189 0.34207 0.34249 0.34257 Eigenvalues --- 0.34267 0.34272 0.34291 0.34322 0.34359 Eigenvalues --- 0.34362 0.34372 0.34393 0.34405 0.34416 Eigenvalues --- 0.34434 0.34505 0.34511 0.34626 0.34865 Eigenvalues --- 0.36110 0.36446 0.36688 0.37034 0.37219 Eigenvalues --- 0.37233 0.37304 0.37403 0.37815 0.41685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.48322778D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.74331 -1.47624 -0.65318 0.38505 0.00106 Iteration 1 RMS(Cart)= 0.00282249 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41925 -0.00001 -0.00018 -0.00007 -0.00025 4.41901 R2 4.41676 0.00001 -0.00012 -0.00005 -0.00018 4.41659 R3 3.84274 0.00001 0.00021 -0.00004 0.00016 3.84291 R4 3.81714 0.00000 0.00028 -0.00013 0.00015 3.81729 R5 5.56905 0.00000 0.00056 0.00030 0.00086 5.56991 R6 5.62782 -0.00001 0.00000 -0.00002 -0.00002 5.62781 R7 4.03627 0.00000 -0.00005 0.00000 -0.00005 4.03622 R8 3.99062 0.00000 -0.00007 0.00002 -0.00005 3.99057 R9 2.76631 0.00001 -0.00007 0.00002 -0.00005 2.76626 R10 2.75187 -0.00001 0.00003 -0.00003 0.00001 2.75188 R11 2.06682 0.00000 0.00001 0.00000 0.00000 2.06682 R12 2.06272 0.00000 0.00000 -0.00001 0.00000 2.06271 R13 2.86937 0.00000 0.00002 0.00000 0.00002 2.86939 R14 2.06878 0.00000 0.00002 -0.00001 0.00001 2.06879 R15 2.06877 0.00000 -0.00002 0.00000 -0.00001 2.06875 R16 2.06639 0.00000 0.00000 0.00000 -0.00001 2.06638 R17 2.06922 0.00000 0.00001 0.00001 0.00002 2.06923 R18 2.06670 0.00000 0.00001 -0.00001 0.00001 2.06671 R19 2.87398 0.00000 -0.00005 0.00001 -0.00004 2.87394 R20 2.06706 0.00000 0.00002 -0.00002 0.00000 2.06706 R21 2.06949 0.00000 0.00000 0.00001 0.00000 2.06950 R22 2.06645 0.00000 -0.00001 0.00000 0.00000 2.06645 R23 2.75448 -0.00001 -0.00018 -0.00003 -0.00021 2.75427 R24 2.77228 -0.00001 -0.00001 0.00000 0.00000 2.77228 R25 2.06784 0.00000 0.00001 0.00000 0.00001 2.06785 R26 2.06831 0.00000 0.00003 0.00002 0.00005 2.06836 R27 2.87349 0.00000 0.00002 -0.00001 0.00001 2.87350 R28 2.06115 0.00000 -0.00002 -0.00001 -0.00003 2.06112 R29 2.06540 0.00000 0.00000 0.00000 0.00001 2.06541 R30 2.86889 -0.00001 -0.00008 -0.00001 -0.00009 2.86880 R31 2.06877 0.00000 0.00001 -0.00001 0.00000 2.06877 R32 2.06711 0.00000 0.00003 -0.00001 0.00002 2.06713 R33 2.06879 0.00000 0.00001 0.00001 0.00002 2.06881 R34 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 R35 2.06661 0.00000 0.00001 0.00000 0.00001 2.06663 R36 2.06621 0.00000 0.00000 0.00001 0.00001 2.06622 R37 2.08066 0.00000 -0.00002 0.00000 -0.00001 2.08065 R38 2.07986 0.00000 0.00004 -0.00001 0.00003 2.07989 R39 2.08126 0.00001 0.00004 0.00000 0.00004 2.08130 R40 2.07848 0.00000 0.00001 -0.00001 0.00000 2.07848 R41 2.07820 0.00000 -0.00001 0.00000 -0.00001 2.07819 R42 2.07714 0.00000 0.00008 -0.00002 0.00006 2.07720 A1 1.91420 0.00000 0.00009 0.00010 0.00019 1.91438 A2 1.98612 0.00001 0.00033 0.00014 0.00047 1.98659 A3 1.89964 0.00001 -0.00049 -0.00019 -0.00067 1.89896 A4 1.83576 0.00000 0.00006 0.00008 0.00013 1.83589 A5 2.09359 -0.00001 0.00000 -0.00017 -0.00017 2.09342 A6 1.73001 -0.00001 0.00008 0.00007 0.00015 1.73015 A7 1.40240 0.00000 -0.00009 -0.00001 -0.00010 1.40231 A8 1.63371 0.00000 0.00033 0.00006 0.00039 1.63410 A9 1.90681 0.00000 -0.00062 -0.00035 -0.00097 1.90584 A10 1.62120 0.00001 0.00052 0.00025 0.00077 1.62196 A11 1.91317 -0.00001 -0.00041 -0.00029 -0.00070 1.91247 A12 2.61683 0.00000 0.00017 0.00024 0.00041 2.61725 A13 1.40575 0.00000 -0.00004 0.00006 0.00002 1.40577 A14 1.39442 0.00000 0.00006 0.00012 0.00018 1.39459 A15 2.11935 -0.00001 0.00007 -0.00005 0.00002 2.11937 A16 2.12022 0.00001 -0.00019 0.00003 -0.00016 2.12006 A17 2.01028 0.00000 0.00012 -0.00001 0.00011 2.01040 A18 1.88382 0.00001 0.00003 0.00001 0.00004 1.88387 A19 1.84183 0.00000 0.00008 -0.00004 0.00003 1.84186 A20 1.94102 -0.00001 -0.00007 -0.00002 -0.00009 1.94093 A21 1.89695 0.00000 0.00000 0.00001 0.00002 1.89697 A22 1.95967 0.00000 -0.00010 0.00003 -0.00007 1.95961 A23 1.93584 0.00001 0.00007 0.00001 0.00008 1.93591 A24 1.95749 -0.00001 -0.00013 -0.00001 -0.00013 1.95735 A25 1.90785 0.00001 0.00009 -0.00001 0.00009 1.90794 A26 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A27 1.88158 0.00000 0.00001 0.00001 0.00001 1.88159 A28 1.90348 0.00000 -0.00001 0.00001 0.00001 1.90349 A29 1.88265 0.00000 0.00005 -0.00001 0.00003 1.88268 A30 1.88338 -0.00001 -0.00003 0.00002 0.00000 1.88338 A31 1.83372 0.00000 -0.00004 -0.00001 -0.00005 1.83367 A32 1.96102 0.00001 0.00002 0.00002 0.00004 1.96106 A33 1.88101 0.00000 -0.00004 0.00000 -0.00004 1.88097 A34 1.95691 0.00000 0.00001 0.00003 0.00004 1.95695 A35 1.94164 0.00000 0.00007 -0.00006 0.00000 1.94165 A36 1.95057 0.00001 -0.00002 0.00005 0.00003 1.95060 A37 1.90681 0.00000 -0.00006 0.00001 -0.00005 1.90676 A38 1.93685 0.00000 0.00007 -0.00006 0.00001 1.93686 A39 1.87936 0.00000 -0.00004 0.00000 -0.00003 1.87932 A40 1.89219 0.00000 0.00001 0.00003 0.00003 1.89223 A41 1.89645 0.00000 0.00004 -0.00003 0.00001 1.89646 A42 2.11285 0.00003 0.00048 0.00016 0.00063 2.11348 A43 2.11087 -0.00002 -0.00023 0.00002 -0.00021 2.11066 A44 2.01047 0.00000 0.00001 -0.00003 -0.00003 2.01044 A45 1.83490 0.00000 0.00015 0.00003 0.00018 1.83508 A46 1.88086 0.00000 0.00000 -0.00001 0.00000 1.88086 A47 1.96281 0.00000 -0.00007 -0.00008 -0.00015 1.96266 A48 1.87949 0.00000 -0.00003 0.00002 0.00000 1.87949 A49 1.94285 0.00000 -0.00004 0.00002 -0.00002 1.94283 A50 1.95665 0.00000 0.00000 0.00001 0.00001 1.95666 A51 1.83947 0.00001 0.00020 0.00012 0.00032 1.83980 A52 1.88368 0.00000 -0.00010 -0.00007 -0.00016 1.88352 A53 1.94008 -0.00001 -0.00020 -0.00013 -0.00033 1.93975 A54 1.88436 0.00000 0.00002 0.00006 0.00008 1.88444 A55 1.94591 0.00000 -0.00002 0.00005 0.00003 1.94595 A56 1.96462 0.00001 0.00009 -0.00002 0.00007 1.96470 A57 1.90482 0.00001 0.00015 0.00007 0.00022 1.90504 A58 1.93352 -0.00001 -0.00019 -0.00008 -0.00027 1.93325 A59 1.96112 0.00000 -0.00001 -0.00009 -0.00010 1.96102 A60 1.88208 0.00000 -0.00007 0.00000 -0.00007 1.88202 A61 1.87946 0.00000 0.00010 0.00005 0.00016 1.87962 A62 1.90044 0.00000 0.00002 0.00005 0.00007 1.90052 A63 1.90494 0.00000 0.00005 0.00004 0.00009 1.90504 A64 1.93988 0.00000 -0.00006 -0.00002 -0.00008 1.93980 A65 1.95088 0.00000 -0.00003 -0.00004 -0.00006 1.95082 A66 1.89412 0.00000 -0.00002 0.00001 -0.00001 1.89411 A67 1.88388 0.00000 0.00005 0.00001 0.00006 1.88394 A68 1.88849 0.00000 0.00000 0.00000 0.00001 1.88850 A69 1.91796 0.00001 0.00016 -0.00001 0.00015 1.91811 A70 1.97781 -0.00001 -0.00009 0.00001 -0.00008 1.97773 A71 2.02620 -0.00001 -0.00003 -0.00002 -0.00005 2.02615 A72 1.84421 0.00000 -0.00008 -0.00002 -0.00010 1.84411 A73 1.82562 0.00000 0.00006 0.00000 0.00006 1.82568 A74 1.85757 0.00001 -0.00002 0.00004 0.00002 1.85759 A75 1.96378 0.00001 0.00045 -0.00004 0.00040 1.96419 A76 1.96878 -0.00002 0.00052 -0.00006 0.00045 1.96924 A77 1.96780 0.00001 -0.00072 0.00005 -0.00067 1.96712 A78 1.85211 0.00000 -0.00002 0.00001 -0.00001 1.85210 A79 1.85021 -0.00001 -0.00014 0.00003 -0.00011 1.85010 A80 1.85153 0.00000 -0.00011 0.00003 -0.00009 1.85144 D1 -0.47113 0.00000 0.00002 0.00038 0.00039 -0.47074 D2 -2.52175 0.00000 -0.00033 0.00013 -0.00020 -2.52195 D3 1.85057 0.00000 -0.00031 0.00008 -0.00022 1.85034 D4 0.46680 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1.04262 0.00000 0.00237 0.00105 0.00342 1.04605 D42 3.13952 0.00000 0.00207 0.00108 0.00315 -3.14052 D43 -2.26482 -0.00001 -0.00057 -0.00020 -0.00077 -2.26559 D44 -0.23902 0.00000 -0.00052 -0.00020 -0.00071 -0.23974 D45 1.86149 0.00000 -0.00043 -0.00023 -0.00065 1.86083 D46 0.60603 -0.00001 -0.00062 -0.00028 -0.00090 0.60513 D47 2.63183 0.00000 -0.00057 -0.00028 -0.00084 2.63099 D48 -1.55085 0.00000 -0.00048 -0.00030 -0.00078 -1.55163 D49 -2.69343 0.00000 0.00008 0.00018 0.00026 -2.69317 D50 -0.69005 0.00000 0.00001 0.00019 0.00019 -0.68986 D51 1.42352 0.00000 0.00007 0.00012 0.00019 1.42371 D52 0.71906 0.00001 0.00009 0.00027 0.00036 0.71942 D53 2.72243 0.00000 0.00001 0.00028 0.00029 2.72272 D54 -1.44718 0.00000 0.00008 0.00021 0.00028 -1.44689 D55 1.04613 0.00000 0.00005 0.00012 0.00017 1.04631 D56 3.13196 0.00000 0.00004 0.00012 0.00016 3.13213 D57 -1.08183 0.00000 0.00015 0.00010 0.00026 -1.08158 D58 -1.06684 0.00000 0.00013 0.00010 0.00023 -1.06661 D59 1.01899 0.00000 0.00012 0.00010 0.00022 1.01921 D60 3.08837 0.00000 0.00023 0.00009 0.00032 3.08869 D61 3.09016 0.00000 0.00015 0.00006 0.00020 3.09036 D62 -1.10719 0.00000 0.00013 0.00006 0.00019 -1.10700 D63 0.96219 0.00000 0.00025 0.00004 0.00029 0.96248 D64 1.09962 0.00000 -0.00002 0.00025 0.00023 1.09985 D65 -3.10553 0.00000 -0.00011 0.00029 0.00017 -3.10536 D66 -1.01482 0.00000 -0.00006 0.00022 0.00016 -1.01467 D67 -1.02524 0.00000 -0.00001 0.00018 0.00018 -1.02506 D68 1.05279 0.00000 -0.00010 0.00022 0.00012 1.05291 D69 -3.13969 0.00000 -0.00005 0.00015 0.00011 -3.13958 D70 -3.13312 0.00000 -0.00001 0.00020 0.00019 -3.13292 D71 -1.05509 0.00000 -0.00011 0.00025 0.00014 -1.05495 D72 1.03562 0.00000 -0.00005 0.00018 0.00012 1.03574 D73 -0.77740 0.00000 0.00008 0.00024 0.00032 -0.77708 D74 -2.77848 0.00000 0.00004 0.00020 0.00024 -2.77824 D75 1.33942 0.00000 0.00009 0.00024 0.00033 1.33975 D76 2.69246 0.00000 -0.00070 -0.00023 -0.00092 2.69154 D77 0.69139 0.00000 -0.00074 -0.00027 -0.00100 0.69038 D78 -1.47390 0.00000 -0.00069 -0.00022 -0.00092 -1.47482 D79 -0.14425 -0.00001 -0.00321 -0.00182 -0.00503 -0.14928 D80 -2.15437 -0.00001 -0.00329 -0.00191 -0.00520 -2.15957 D81 1.96645 -0.00001 -0.00321 -0.00176 -0.00497 1.96147 D82 2.66947 0.00000 -0.00229 -0.00133 -0.00361 2.66586 D83 0.65936 0.00000 -0.00237 -0.00142 -0.00379 0.65557 D84 -1.50302 0.00000 -0.00229 -0.00126 -0.00356 -1.50657 D85 -3.12667 0.00000 0.00032 -0.00001 0.00030 -3.12637 D86 -1.03816 0.00000 0.00029 0.00001 0.00030 -1.03786 D87 1.07389 0.00000 0.00023 -0.00003 0.00021 1.07410 D88 -1.07276 0.00000 0.00043 -0.00001 0.00042 -1.07234 D89 1.01575 0.00000 0.00040 0.00002 0.00042 1.01616 D90 3.12780 0.00000 0.00035 -0.00002 0.00032 3.12812 D91 1.03383 0.00000 0.00036 0.00005 0.00041 1.03424 D92 3.12234 0.00000 0.00033 0.00007 0.00041 3.12274 D93 -1.04880 0.00000 0.00028 0.00003 0.00031 -1.04848 D94 -3.13942 0.00000 0.00016 -0.00045 -0.00028 -3.13970 D95 -1.06972 0.00000 0.00006 -0.00046 -0.00039 -1.07011 D96 1.06032 -0.00001 -0.00006 -0.00051 -0.00056 1.05976 D97 -1.09252 0.00000 0.00028 -0.00035 -0.00007 -1.09259 D98 0.97718 0.00000 0.00018 -0.00036 -0.00018 0.97700 D99 3.10722 0.00000 0.00006 -0.00041 -0.00035 3.10687 D100 1.02818 0.00000 0.00037 -0.00026 0.00011 1.02829 D101 3.09788 0.00000 0.00026 -0.00026 0.00000 3.09788 D102 -1.05527 0.00000 0.00015 -0.00032 -0.00017 -1.05544 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.015238 0.001800 NO RMS Displacement 0.002823 0.001200 NO Predicted change in Energy=-1.473947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.624961 -0.363166 -0.019943 2 12 0 2.679411 -1.158801 0.562592 3 17 0 0.793679 -1.153151 -1.702702 4 17 0 0.103491 -1.148918 2.057135 5 8 0 -2.544426 -1.012425 -0.191891 6 6 0 -3.081272 -2.049880 0.690330 7 1 0 -3.556037 -2.811278 0.064965 8 1 0 -2.213478 -2.492807 1.182479 9 6 0 -4.040959 -1.461668 1.709445 10 1 0 -4.894200 -0.966323 1.234992 11 1 0 -4.430314 -2.263415 2.345098 12 1 0 -3.524121 -0.744350 2.352900 13 6 0 -3.332854 -0.746221 -1.386931 14 1 0 -4.390028 -0.755186 -1.101781 15 1 0 -3.073842 0.276134 -1.676387 16 6 0 -3.033693 -1.729091 -2.508260 17 1 0 -3.297884 -2.753624 -2.230728 18 1 0 -3.624228 -1.460799 -3.390642 19 1 0 -1.973810 -1.706200 -2.776421 20 8 0 -0.929106 1.614115 -0.299844 21 6 0 -1.713832 2.396415 0.646994 22 1 0 -2.594166 1.783657 0.863656 23 1 0 -2.055857 3.299372 0.131553 24 6 0 -0.052066 2.394918 -1.179226 25 1 0 0.769767 1.725852 -1.437223 26 1 0 0.357913 3.223246 -0.595815 27 6 0 -0.795589 2.865453 -2.416323 28 1 0 -0.112256 3.441319 -3.048702 29 1 0 -1.154726 2.013247 -3.000565 30 1 0 -1.645465 3.510548 -2.171202 31 6 0 -0.939766 2.719865 1.915221 32 1 0 -1.582438 3.292882 2.592131 33 1 0 -0.622244 1.807126 2.427150 34 1 0 -0.050711 3.320826 1.705603 35 6 0 2.840947 0.970445 0.609254 36 1 0 3.570656 1.274215 1.375752 37 1 0 3.206333 1.400412 -0.335738 38 1 0 1.922181 1.520373 0.867088 39 6 0 3.577705 -3.063966 0.713522 40 1 0 4.365776 -3.219237 -0.037867 41 1 0 4.050040 -3.236715 1.691513 42 1 0 2.859406 -3.884100 0.573216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.448371 0.000000 3 Cl 2.338438 2.947469 0.000000 4 Cl 2.337157 2.978107 3.822663 0.000000 5 O 2.033579 5.280070 3.666783 3.476810 0.000000 6 C 3.063161 5.830592 4.641764 3.580866 1.463841 7 H 3.819904 6.469863 4.979364 4.486015 2.079714 8 H 2.916261 5.109227 4.377435 2.817695 2.046937 9 C 3.983281 6.824249 5.925508 4.170751 2.460997 10 H 4.490552 7.605836 6.404445 5.068152 2.749465 11 H 4.866731 7.412536 6.701304 4.677650 3.399686 12 H 3.765742 6.469991 5.937880 3.662065 2.740005 13 C 3.057461 6.333892 4.158555 4.881826 1.456230 14 H 3.936976 7.273927 5.233574 5.506858 2.073721 15 H 3.024819 6.338138 4.123259 5.105429 2.035779 16 C 3.722830 6.511138 3.953404 5.569682 2.473573 17 H 4.212645 6.787795 4.425067 5.703526 2.785020 18 H 4.643491 7.446820 4.739376 6.608437 3.405734 19 H 3.349821 5.753357 3.019558 5.290464 2.736188 20 O 2.020022 4.631874 3.548768 3.775707 3.085388 21 C 3.040680 5.652191 4.940455 4.226174 3.607465 22 H 3.044235 6.046430 5.166094 4.159536 2.989101 23 H 3.935048 6.517965 5.595472 5.306405 4.351426 24 C 3.046173 4.808723 3.684848 4.801771 4.335513 25 H 2.884085 3.995901 2.891316 4.573704 4.475811 26 H 3.762980 5.092504 4.535189 5.120419 5.150498 27 C 4.024392 6.094603 4.379977 6.077446 4.800465 28 H 4.889821 6.480428 4.872534 6.869236 5.823457 29 H 3.848649 6.120342 3.937868 6.096125 4.355985 30 H 4.546978 6.926832 5.283844 6.530568 5.018276 31 C 3.653634 5.474678 5.576240 4.009490 4.576553 32 H 4.594169 6.488442 6.622593 4.781022 5.216499 33 H 3.270847 4.813962 5.274823 3.066235 4.301630 34 H 4.108415 5.369087 5.687355 4.486197 5.347537 35 C 3.766554 2.135874 3.747813 3.752563 5.794466 36 H 4.715102 2.715716 4.804226 4.284518 6.714197 37 H 4.229510 2.763008 3.769639 4.674672 6.238085 38 H 3.289754 2.800730 3.876218 3.442232 5.242811 39 C 5.049227 2.111721 4.152127 4.188421 6.519899 40 H 5.750210 2.729427 4.449749 5.180958 7.255662 41 H 5.748218 2.733279 5.144495 4.479713 7.209831 42 H 4.988951 2.731257 4.111583 4.156718 6.167115 6 7 8 9 10 6 C 0.000000 7 H 1.093714 0.000000 8 H 1.091540 1.775591 0.000000 9 C 1.518416 2.181951 2.163476 0.000000 10 H 2.181160 2.561933 3.085317 1.094756 0.000000 11 H 2.145639 2.502702 2.513696 1.094738 1.769172 12 H 2.159783 3.083481 2.478866 1.093481 1.782163 13 C 2.465326 2.534220 3.302337 3.255890 3.059530 14 H 2.569190 2.506861 3.602018 2.919581 2.399849 15 H 3.318396 3.577280 4.071901 3.926719 3.651510 16 C 3.214988 2.839976 3.857145 4.344552 4.249145 17 H 3.012434 2.310882 3.590813 4.212632 4.213535 18 H 4.158864 3.710750 4.895782 5.117084 4.822221 19 H 3.655536 3.434838 4.043399 4.945289 5.016724 20 O 4.363155 5.159259 4.551231 4.814697 4.973565 21 C 4.652022 5.554507 4.943772 4.629160 4.665671 22 H 3.868246 4.761989 4.305197 3.652492 3.604225 23 H 5.475236 6.292458 5.888857 5.394244 5.241176 24 C 5.694520 6.397680 5.842877 6.255313 6.369666 25 H 5.797683 6.446294 5.793071 6.573042 6.816821 26 H 6.425576 7.222958 6.515186 6.827350 6.963407 27 C 6.247891 6.782488 6.608535 6.802819 6.694267 28 H 7.276585 7.787781 7.584977 7.881240 7.787447 29 H 5.817499 6.199986 6.238857 6.526068 6.387601 30 H 6.416251 6.972534 6.900007 6.746906 6.496061 31 C 5.369998 6.392329 5.415830 5.210083 5.448692 32 H 5.865873 6.895103 5.988283 5.424869 5.563311 33 H 4.892837 5.959590 4.750859 4.784111 5.230953 34 H 6.249765 7.251325 6.224914 6.228510 6.485407 35 C 6.648429 7.451113 6.153854 7.381478 7.998444 36 H 7.467768 8.318604 6.905362 8.095251 8.757489 37 H 7.245089 7.976751 6.843719 8.055899 8.584128 38 H 6.149186 7.029757 5.771374 6.720206 7.265126 39 C 6.735791 7.167619 5.838146 7.848775 8.743295 40 H 7.573386 7.932977 6.730789 8.764436 9.614725 41 H 7.298394 7.789678 6.328047 8.283440 9.239184 42 H 6.218499 6.524352 5.295380 7.400961 8.310822 11 12 13 14 15 11 H 0.000000 12 H 1.768842 0.000000 13 C 4.175444 3.744719 0.000000 14 H 3.762625 3.561563 1.094992 0.000000 15 H 4.945874 4.180825 1.093656 1.768089 0.000000 16 C 5.078498 4.984086 1.520826 2.183191 2.171302 17 H 4.739292 5.009792 2.177816 2.541860 3.088191 18 H 5.847450 5.788920 2.147179 2.514602 2.501706 19 H 5.707438 5.444130 2.167773 3.089815 2.519880 20 O 5.855716 4.396989 3.539908 4.270207 2.878360 21 C 5.654807 4.006453 4.078511 4.489190 3.426853 22 H 4.684538 3.077903 3.465702 3.678830 2.992413 23 H 6.440685 4.841681 4.505923 4.838276 3.666730 24 C 7.299998 5.863965 4.546809 5.361629 3.723916 25 H 7.567103 6.237340 4.790112 5.735116 4.114877 26 H 7.853632 6.285454 5.477618 6.215052 4.650812 27 C 7.885914 6.574272 4.532279 5.268495 3.527395 28 H 8.960061 7.637928 5.537981 6.300832 4.546717 29 H 7.589165 6.471319 3.868168 4.662272 2.907579 30 H 7.841620 6.488529 4.645692 5.183896 3.570230 31 C 6.099328 4.344105 5.352087 5.751747 4.840016 32 H 6.248509 4.486269 5.933907 6.157467 5.435560 33 H 5.574713 3.864768 5.330497 5.763245 5.019292 34 H 7.125561 5.386022 6.072652 6.582169 5.463271 35 C 8.145075 6.818718 6.711745 7.628397 6.378946 36 H 8.801703 7.440785 7.705390 8.580742 7.379775 37 H 8.884193 7.558293 6.962328 7.933355 6.519352 38 H 7.540275 6.082665 6.150890 6.992753 5.742617 39 C 8.211656 7.648798 7.585491 8.491793 7.817354 40 H 9.163150 8.607631 8.197846 9.157923 8.381544 41 H 8.561011 8.001078 8.377739 9.230126 8.627431 42 H 7.675038 7.333125 7.213358 8.071555 7.587601 16 17 18 19 20 16 C 0.000000 17 H 1.093841 0.000000 18 H 1.095130 1.767285 0.000000 19 H 1.093519 1.774274 1.778024 0.000000 20 O 4.525861 5.330719 5.125603 4.271923 0.000000 21 C 5.358868 6.108470 5.901714 5.349655 1.457495 22 H 4.889009 5.536909 5.448539 5.080759 2.038358 23 H 5.762831 6.615268 6.125755 5.789542 2.072622 24 C 5.259647 6.176445 5.702391 4.802427 1.467026 25 H 5.248815 6.102552 5.768690 4.593435 2.047507 26 H 6.299689 7.194496 6.753428 5.872939 2.081663 27 C 5.111497 6.153857 5.259939 4.734753 2.462347 28 H 5.963222 7.013888 6.040003 5.480555 3.400314 29 H 4.216394 5.282882 4.280140 3.815158 2.739362 30 H 5.430894 6.478726 5.487881 5.261993 2.758915 31 C 6.613995 7.260076 7.268870 6.532289 2.475744 32 H 7.303448 7.922308 7.909486 7.346111 3.407143 33 H 6.532855 7.046653 7.316963 6.422409 2.750985 34 H 7.221945 7.933334 7.848929 7.004130 2.776015 35 C 7.177589 7.721362 7.981767 6.465996 3.931167 36 H 8.229388 8.741111 9.053462 7.540857 4.813628 37 H 7.311058 7.946814 8.010964 6.514742 4.141113 38 H 6.820020 7.423786 7.601204 6.234154 3.082265 39 C 7.474781 7.485897 8.442876 6.696458 6.574397 40 H 7.942009 7.984806 8.841570 7.069605 7.173960 41 H 8.371995 8.343222 9.374251 7.654521 7.231041 42 H 6.990577 6.859468 7.976344 6.270828 6.733901 21 22 23 24 25 21 C 0.000000 22 H 1.094259 0.000000 23 H 1.094528 1.767242 0.000000 24 C 2.469119 3.318024 2.559562 0.000000 25 H 3.310873 4.075958 3.594604 1.090698 0.000000 26 H 2.553498 3.594057 2.522131 1.092968 1.766290 27 C 3.232194 3.894024 2.875454 1.518104 2.169716 28 H 4.161134 4.920799 3.729847 2.143250 2.513495 29 H 3.710001 4.130001 3.503758 2.163056 2.496059 30 H 3.031204 3.618363 2.348553 2.183477 3.091474 31 C 1.520591 2.172398 2.182420 3.235614 3.892229 32 H 2.145804 2.507784 2.505716 4.167915 4.921804 33 H 2.169742 2.516653 3.090600 3.698182 4.108246 34 H 2.177421 3.088839 2.549256 3.029777 3.618630 35 C 4.772926 5.501499 5.443417 3.687452 3.008071 36 H 5.451260 6.206997 6.107941 4.572527 3.995220 37 H 5.115252 5.935589 5.613827 3.509655 2.693703 38 H 3.746529 4.524016 4.419347 2.974875 2.584595 39 C 7.603983 7.849458 8.518673 6.823280 5.954207 40 H 8.304590 8.618729 9.151958 7.234553 6.272430 41 H 8.126832 8.368690 9.079421 7.535497 6.721328 42 H 7.769480 7.870786 8.715340 7.139593 6.315063 26 27 28 29 30 26 H 0.000000 27 C 2.184681 0.000000 28 H 2.507044 1.094746 0.000000 29 H 3.087880 1.093880 1.768743 0.000000 30 H 2.564744 1.094770 1.767916 1.780612 0.000000 31 C 2.871004 4.336387 5.083876 4.970963 4.221616 32 H 3.732668 5.087872 5.831163 5.753144 4.768721 33 H 3.479141 4.960780 5.737215 5.457666 5.009339 34 H 2.339449 4.213370 4.756230 5.007658 4.196291 35 C 3.562690 5.096034 5.311051 5.484855 5.857555 36 H 4.243526 5.997997 6.151095 6.482867 6.692533 37 H 3.391734 4.742422 4.747474 5.147399 5.600138 38 H 2.736201 4.469486 4.812731 4.966792 5.091179 39 C 7.184042 8.004976 8.371910 7.872004 8.878479 40 H 7.607881 8.325875 8.572100 8.162868 9.272332 41 H 7.784264 8.808570 9.186430 8.755987 9.637682 42 H 7.624859 8.237281 8.695449 7.978965 9.083310 31 32 33 34 35 31 C 0.000000 32 H 1.095255 0.000000 33 H 1.093611 1.776700 0.000000 34 H 1.093394 1.770001 1.771600 0.000000 35 C 4.365754 5.375114 3.999809 3.884322 0.000000 36 H 4.767057 5.666478 4.355439 4.172735 1.101032 37 H 4.898766 5.923360 4.738879 4.296905 1.100631 38 H 3.275378 4.289512 2.998353 2.799471 1.101377 39 C 7.436688 8.400344 6.656097 7.410478 4.102458 40 H 8.199772 9.203577 7.498065 8.081922 4.505253 41 H 7.773613 8.670154 6.914603 7.734190 4.509256 42 H 7.736087 8.678426 6.924522 7.852518 4.854714 36 37 38 39 40 36 H 0.000000 37 H 1.754381 0.000000 38 H 1.742643 1.763584 0.000000 39 C 4.388441 4.601037 4.876526 0.000000 40 H 4.777200 4.772231 5.408697 1.099886 0.000000 41 H 4.547307 5.130744 5.276111 1.099731 1.758053 42 H 5.268601 5.373325 5.493003 1.099209 1.756308 41 42 41 H 0.000000 42 H 1.757073 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3383504 0.2546640 0.2225225 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.1940990656 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23792. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.08D-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= 0.000156 0.000691 0.000129 Rot= 1.000000 -0.000041 -0.000015 -0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973227124 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= 8789 LenP2D= 23792. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000001760 0.000004608 -0.000025874 2 12 0.000005547 0.000006258 0.000009946 3 17 -0.000003666 0.000006772 0.000002208 4 17 0.000007332 0.000007202 0.000009773 5 8 0.000007707 0.000033863 -0.000026456 6 6 -0.000003820 -0.000018465 0.000018541 7 1 0.000002752 0.000001166 0.000006236 8 1 0.000001505 0.000002461 0.000004612 9 6 0.000002575 0.000007847 0.000000043 10 1 0.000002780 -0.000002270 0.000002421 11 1 0.000002743 0.000000561 0.000007616 12 1 0.000002079 0.000000474 0.000003282 13 6 0.000002572 -0.000013036 0.000022787 14 1 -0.000000251 -0.000004141 0.000004461 15 1 -0.000000822 -0.000006964 -0.000004623 16 6 -0.000007240 -0.000013614 0.000001512 17 1 0.000001829 -0.000003498 0.000003675 18 1 0.000003494 -0.000007909 0.000000952 19 1 0.000001973 -0.000003441 0.000004610 20 8 0.000002879 -0.000027235 0.000020347 21 6 -0.000010190 0.000013230 0.000006749 22 1 0.000001753 -0.000000335 -0.000004179 23 1 -0.000000887 -0.000001302 -0.000008121 24 6 0.000004649 -0.000002975 -0.000003570 25 1 -0.000002148 -0.000002115 0.000000738 26 1 -0.000005391 0.000003588 -0.000009386 27 6 -0.000005783 -0.000007939 -0.000017225 28 1 -0.000004097 -0.000003804 -0.000004847 29 1 0.000001130 -0.000005466 -0.000002972 30 1 -0.000003543 -0.000006224 -0.000000572 31 6 -0.000002707 0.000000703 -0.000005198 32 1 -0.000000183 0.000005981 -0.000006471 33 1 -0.000001252 0.000005313 -0.000004712 34 1 -0.000000695 0.000004414 -0.000007818 35 6 0.000007739 0.000014863 -0.000013625 36 1 -0.000003041 0.000008746 -0.000004642 37 1 -0.000004183 -0.000002383 -0.000002175 38 1 -0.000002833 -0.000002807 -0.000000929 39 6 -0.000017665 -0.000033049 -0.000006252 40 1 0.000004253 0.000013804 0.000010236 41 1 -0.000005698 0.000024154 0.000013104 42 1 0.000017043 0.000002964 0.000005800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033863 RMS 0.000009430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031881 RMS 0.000005951 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -2.59D-07 DEPred=-1.47D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.57D-02 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00246 0.00361 0.00481 0.00504 Eigenvalues --- 0.00511 0.00524 0.00642 0.00702 0.00794 Eigenvalues --- 0.00903 0.00970 0.01067 0.01365 0.01482 Eigenvalues --- 0.01580 0.01918 0.03334 0.04182 0.04288 Eigenvalues --- 0.04337 0.04529 0.04806 0.04835 0.05256 Eigenvalues --- 0.05340 0.05362 0.05400 0.05458 0.05485 Eigenvalues --- 0.05516 0.05541 0.05544 0.05619 0.05798 Eigenvalues --- 0.05807 0.05856 0.05877 0.06016 0.07375 Eigenvalues --- 0.08335 0.08932 0.09288 0.09470 0.09584 Eigenvalues --- 0.09700 0.09720 0.10445 0.11002 0.11265 Eigenvalues --- 0.12299 0.12649 0.12876 0.12933 0.13062 Eigenvalues --- 0.13593 0.13734 0.14945 0.15311 0.15767 Eigenvalues --- 0.15907 0.15942 0.15988 0.15997 0.16006 Eigenvalues --- 0.16015 0.16018 0.16023 0.16037 0.16046 Eigenvalues --- 0.16071 0.16103 0.16171 0.16189 0.16380 Eigenvalues --- 0.16664 0.17437 0.18861 0.21847 0.21983 Eigenvalues --- 0.22518 0.22704 0.23023 0.23951 0.24590 Eigenvalues --- 0.25542 0.30341 0.30437 0.30607 0.30952 Eigenvalues --- 0.34186 0.34190 0.34208 0.34250 0.34256 Eigenvalues --- 0.34268 0.34273 0.34299 0.34321 0.34359 Eigenvalues --- 0.34364 0.34372 0.34396 0.34405 0.34423 Eigenvalues --- 0.34435 0.34506 0.34524 0.34624 0.34867 Eigenvalues --- 0.36084 0.36543 0.36705 0.37050 0.37216 Eigenvalues --- 0.37235 0.37314 0.37503 0.38039 0.41748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.18754359D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.45785 -2.94254 1.38387 0.22622 -0.12540 Iteration 1 RMS(Cart)= 0.00318915 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41901 0.00000 -0.00026 -0.00006 -0.00032 4.41869 R2 4.41659 0.00000 -0.00012 -0.00002 -0.00015 4.41644 R3 3.84291 -0.00001 0.00016 -0.00004 0.00012 3.84303 R4 3.81729 -0.00002 0.00002 -0.00011 -0.00009 3.81720 R5 5.56991 0.00000 0.00086 0.00035 0.00122 5.57113 R6 5.62781 -0.00001 0.00006 0.00001 0.00007 5.62788 R7 4.03622 0.00000 -0.00003 -0.00002 -0.00004 4.03618 R8 3.99057 0.00000 -0.00001 0.00001 0.00001 3.99058 R9 2.76626 0.00002 -0.00001 0.00004 0.00003 2.76629 R10 2.75188 -0.00001 -0.00002 0.00000 -0.00002 2.75185 R11 2.06682 0.00000 0.00000 -0.00001 -0.00001 2.06681 R12 2.06271 0.00000 -0.00001 0.00001 0.00000 2.06271 R13 2.86939 0.00000 0.00002 -0.00003 -0.00001 2.86938 R14 2.06879 0.00000 0.00000 0.00000 0.00001 2.06880 R15 2.06875 0.00000 -0.00001 0.00000 0.00000 2.06875 R16 2.06638 0.00000 0.00000 0.00000 -0.00001 2.06637 R17 2.06923 0.00000 0.00002 0.00000 0.00002 2.06925 R18 2.06671 0.00000 0.00000 0.00001 0.00001 2.06672 R19 2.87394 0.00001 -0.00002 0.00001 -0.00002 2.87393 R20 2.06706 0.00000 -0.00001 0.00000 -0.00001 2.06705 R21 2.06950 0.00000 0.00001 -0.00001 0.00000 2.06950 R22 2.06645 0.00000 0.00000 0.00000 0.00000 2.06646 R23 2.75427 0.00001 -0.00018 0.00003 -0.00015 2.75412 R24 2.77228 0.00000 -0.00002 0.00003 0.00001 2.77228 R25 2.06785 0.00000 0.00001 -0.00001 0.00000 2.06785 R26 2.06836 0.00000 0.00005 0.00000 0.00005 2.06841 R27 2.87350 0.00000 -0.00001 0.00000 -0.00001 2.87349 R28 2.06112 0.00000 -0.00002 -0.00001 -0.00003 2.06109 R29 2.06541 0.00000 0.00001 0.00000 0.00001 2.06542 R30 2.86880 0.00000 -0.00007 0.00000 -0.00007 2.86873 R31 2.06877 0.00000 -0.00001 0.00000 0.00000 2.06877 R32 2.06713 0.00000 0.00002 0.00000 0.00001 2.06715 R33 2.06881 0.00000 0.00003 0.00000 0.00002 2.06884 R34 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 R35 2.06663 0.00000 0.00001 0.00000 0.00001 2.06663 R36 2.06622 0.00000 0.00001 0.00000 0.00001 2.06623 R37 2.08065 0.00000 -0.00002 0.00000 -0.00002 2.08063 R38 2.07989 0.00000 0.00001 0.00000 0.00001 2.07990 R39 2.08130 0.00000 0.00004 0.00000 0.00003 2.08133 R40 2.07848 0.00000 -0.00001 -0.00001 -0.00002 2.07847 R41 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 R42 2.07720 -0.00001 0.00003 0.00000 0.00003 2.07723 A1 1.91438 0.00000 0.00026 0.00017 0.00043 1.91482 A2 1.98659 0.00000 0.00036 -0.00002 0.00035 1.98694 A3 1.89896 0.00001 -0.00048 -0.00009 -0.00056 1.89840 A4 1.83589 0.00000 0.00010 0.00002 0.00012 1.83601 A5 2.09342 -0.00002 -0.00035 -0.00017 -0.00052 2.09290 A6 1.73015 0.00000 0.00016 0.00008 0.00024 1.73039 A7 1.40231 0.00000 -0.00005 0.00003 -0.00003 1.40228 A8 1.63410 -0.00002 0.00021 -0.00017 0.00005 1.63415 A9 1.90584 0.00001 -0.00076 0.00001 -0.00075 1.90510 A10 1.62196 0.00000 0.00064 0.00012 0.00076 1.62272 A11 1.91247 -0.00001 -0.00072 -0.00027 -0.00099 1.91148 A12 2.61725 0.00001 0.00047 0.00020 0.00067 2.61792 A13 1.40577 0.00000 0.00005 -0.00004 0.00001 1.40577 A14 1.39459 0.00000 0.00019 0.00002 0.00021 1.39480 A15 2.11937 -0.00002 -0.00004 0.00003 -0.00001 2.11936 A16 2.12006 0.00003 -0.00007 0.00001 -0.00007 2.12000 A17 2.01040 -0.00001 0.00006 -0.00002 0.00005 2.01044 A18 1.88387 0.00000 0.00006 -0.00008 -0.00001 1.88385 A19 1.84186 0.00000 -0.00005 0.00014 0.00009 1.84195 A20 1.94093 0.00000 -0.00008 -0.00001 -0.00009 1.94084 A21 1.89697 0.00000 0.00003 -0.00001 0.00002 1.89699 A22 1.95961 0.00000 -0.00004 -0.00004 -0.00008 1.95952 A23 1.93591 0.00000 0.00008 0.00000 0.00009 1.93600 A24 1.95735 0.00000 -0.00013 0.00002 -0.00011 1.95725 A25 1.90794 0.00000 0.00008 -0.00002 0.00006 1.90799 A26 1.92873 0.00000 0.00003 -0.00002 0.00001 1.92874 A27 1.88159 0.00000 0.00001 0.00001 0.00002 1.88161 A28 1.90349 0.00000 0.00001 0.00001 0.00002 1.90351 A29 1.88268 0.00000 0.00001 -0.00001 0.00000 1.88268 A30 1.88338 0.00000 0.00001 -0.00003 -0.00002 1.88336 A31 1.83367 0.00000 -0.00006 0.00007 0.00000 1.83368 A32 1.96106 0.00001 0.00009 -0.00002 0.00007 1.96113 A33 1.88097 0.00000 -0.00005 0.00001 -0.00004 1.88093 A34 1.95695 0.00000 0.00007 0.00000 0.00006 1.95702 A35 1.94165 -0.00001 -0.00006 -0.00002 -0.00008 1.94156 A36 1.95060 0.00000 0.00008 0.00001 0.00009 1.95069 A37 1.90676 0.00000 -0.00004 -0.00001 -0.00004 1.90672 A38 1.93686 -0.00001 -0.00005 -0.00001 -0.00006 1.93680 A39 1.87932 0.00000 -0.00003 0.00001 -0.00002 1.87930 A40 1.89223 0.00000 0.00007 0.00001 0.00008 1.89230 A41 1.89646 0.00000 -0.00002 -0.00002 -0.00004 1.89642 A42 2.11348 0.00001 0.00057 0.00019 0.00076 2.11424 A43 2.11066 0.00000 -0.00016 0.00000 -0.00016 2.11050 A44 2.01044 -0.00001 -0.00004 -0.00002 -0.00006 2.01038 A45 1.83508 0.00000 0.00016 0.00001 0.00017 1.83524 A46 1.88086 0.00000 -0.00002 -0.00001 -0.00003 1.88082 A47 1.96266 0.00000 -0.00016 -0.00005 -0.00020 1.96245 A48 1.87949 0.00000 0.00001 0.00001 0.00002 1.87950 A49 1.94283 0.00000 0.00002 0.00000 0.00002 1.94285 A50 1.95666 0.00000 0.00001 0.00004 0.00005 1.95671 A51 1.83980 0.00000 0.00032 0.00002 0.00034 1.84013 A52 1.88352 0.00000 -0.00016 0.00001 -0.00015 1.88337 A53 1.93975 -0.00001 -0.00032 -0.00007 -0.00039 1.93936 A54 1.88444 0.00000 0.00009 0.00002 0.00011 1.88454 A55 1.94595 0.00000 0.00005 0.00002 0.00007 1.94602 A56 1.96470 0.00000 0.00004 0.00001 0.00005 1.96475 A57 1.90504 0.00000 0.00020 0.00005 0.00025 1.90529 A58 1.93325 0.00000 -0.00023 -0.00004 -0.00027 1.93297 A59 1.96102 -0.00001 -0.00012 -0.00010 -0.00022 1.96080 A60 1.88202 0.00000 -0.00006 0.00002 -0.00004 1.88198 A61 1.87962 0.00000 0.00015 0.00003 0.00018 1.87980 A62 1.90052 0.00000 0.00007 0.00004 0.00011 1.90063 A63 1.90504 0.00000 0.00008 0.00006 0.00014 1.90517 A64 1.93980 0.00000 -0.00007 -0.00003 -0.00011 1.93970 A65 1.95082 0.00000 -0.00007 -0.00003 -0.00010 1.95072 A66 1.89411 0.00000 0.00000 0.00002 0.00002 1.89413 A67 1.88394 0.00000 0.00004 0.00001 0.00005 1.88399 A68 1.88850 0.00000 0.00002 -0.00002 0.00000 1.88850 A69 1.91811 0.00001 0.00021 0.00009 0.00031 1.91842 A70 1.97773 0.00000 -0.00007 -0.00002 -0.00009 1.97764 A71 2.02615 -0.00001 -0.00016 -0.00010 -0.00026 2.02590 A72 1.84411 0.00000 -0.00006 -0.00001 -0.00006 1.84404 A73 1.82568 0.00000 0.00005 0.00002 0.00007 1.82575 A74 1.85759 0.00001 0.00004 0.00002 0.00006 1.85765 A75 1.96419 -0.00001 0.00027 0.00006 0.00033 1.96452 A76 1.96924 -0.00003 0.00011 -0.00007 0.00004 1.96927 A77 1.96712 0.00002 -0.00031 -0.00005 -0.00035 1.96677 A78 1.85210 0.00001 0.00000 0.00003 0.00003 1.85213 A79 1.85010 0.00000 -0.00004 0.00002 -0.00002 1.85008 A80 1.85144 0.00000 -0.00004 0.00002 -0.00003 1.85141 D1 -0.47074 0.00000 0.00060 0.00023 0.00083 -0.46991 D2 -2.52195 0.00000 0.00007 0.00010 0.00017 -2.52179 D3 1.85034 0.00000 -0.00004 0.00007 0.00003 1.85037 D4 0.46648 0.00000 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0.00069 -0.34706 D23 1.27862 -0.00002 0.00060 0.00001 0.00061 1.27923 D24 -2.21644 -0.00001 0.00127 0.00015 0.00142 -2.21502 D25 -3.08667 0.00000 0.00210 0.00065 0.00275 -3.08391 D26 -1.02817 0.00000 0.00213 0.00070 0.00282 -1.02535 D27 1.12982 0.00000 0.00198 0.00063 0.00261 1.13243 D28 1.79148 0.00000 0.00211 0.00063 0.00273 1.79421 D29 -2.43320 0.00000 0.00214 0.00067 0.00280 -2.43040 D30 -0.27522 0.00000 0.00199 0.00060 0.00259 -0.27263 D31 -0.64061 0.00000 0.00146 0.00067 0.00213 -0.63848 D32 1.41789 0.00001 0.00149 0.00071 0.00220 1.42009 D33 -2.70731 0.00000 0.00135 0.00064 0.00199 -2.70532 D34 1.34838 0.00001 0.00201 0.00090 0.00291 1.35129 D35 -2.83945 0.00000 0.00229 0.00093 0.00321 -2.83624 D36 -0.74283 0.00000 0.00209 0.00086 0.00295 -0.73988 D37 2.85449 0.00001 0.00146 0.00085 0.00231 2.85680 D38 -1.33334 0.00000 0.00174 0.00088 0.00262 -1.33073 D39 0.76328 0.00000 0.00154 0.00081 0.00235 0.76563 D40 -1.04930 0.00001 0.00246 0.00090 0.00335 -1.04595 D41 1.04605 0.00000 0.00273 0.00092 0.00366 1.04970 D42 -3.14052 0.00000 0.00253 0.00085 0.00339 -3.13713 D43 -2.26559 0.00000 -0.00072 -0.00001 -0.00073 -2.26632 D44 -0.23974 0.00000 -0.00068 0.00001 -0.00067 -0.24041 D45 1.86083 0.00000 -0.00066 0.00010 -0.00056 1.86028 D46 0.60513 0.00000 -0.00095 0.00009 -0.00086 0.60427 D47 2.63099 0.00000 -0.00091 0.00011 -0.00080 2.63018 D48 -1.55163 0.00000 -0.00089 0.00019 -0.00069 -1.55232 D49 -2.69317 0.00000 0.00041 0.00005 0.00046 -2.69270 D50 -0.68986 0.00000 0.00033 0.00008 0.00041 -0.68945 D51 1.42371 0.00000 0.00026 0.00009 0.00035 1.42406 D52 0.71942 0.00000 0.00064 -0.00005 0.00059 0.72000 D53 2.72272 0.00000 0.00055 -0.00002 0.00053 2.72325 D54 -1.44689 0.00000 0.00049 -0.00001 0.00047 -1.44642 D55 1.04631 0.00000 0.00027 -0.00018 0.00009 1.04639 D56 3.13213 0.00000 0.00025 -0.00017 0.00008 3.13221 D57 -1.08158 0.00000 0.00033 -0.00020 0.00012 -1.08145 D58 -1.06661 0.00000 0.00028 -0.00005 0.00023 -1.06638 D59 1.01921 0.00000 0.00026 -0.00004 0.00022 1.01943 D60 3.08869 0.00000 0.00034 -0.00007 0.00027 3.08896 D61 3.09036 0.00000 0.00021 -0.00001 0.00020 3.09056 D62 -1.10700 0.00000 0.00019 0.00000 0.00019 -1.10681 D63 0.96248 0.00000 0.00027 -0.00003 0.00024 0.96272 D64 1.09985 0.00000 0.00042 -0.00004 0.00038 1.10024 D65 -3.10536 0.00000 0.00041 -0.00002 0.00038 -3.10497 D66 -1.01467 0.00000 0.00032 -0.00005 0.00027 -1.01440 D67 -1.02506 0.00000 0.00030 0.00001 0.00031 -1.02475 D68 1.05291 0.00000 0.00028 0.00003 0.00031 1.05322 D69 -3.13958 0.00000 0.00020 0.00000 0.00020 -3.13939 D70 -3.13292 0.00000 0.00036 0.00002 0.00038 -3.13254 D71 -1.05495 0.00000 0.00035 0.00004 0.00038 -1.05456 D72 1.03574 0.00000 0.00026 0.00001 0.00027 1.03601 D73 -0.77708 0.00000 0.00041 0.00028 0.00069 -0.77639 D74 -2.77824 0.00000 0.00034 0.00027 0.00061 -2.77763 D75 1.33975 0.00000 0.00045 0.00026 0.00071 1.34046 D76 2.69154 0.00000 -0.00078 -0.00026 -0.00104 2.69050 D77 0.69038 0.00000 -0.00086 -0.00026 -0.00112 0.68926 D78 -1.47482 0.00000 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-0.00074 -0.00039 -0.00113 1.05862 D97 -1.09259 0.00000 -0.00027 -0.00039 -0.00066 -1.09325 D98 0.97700 0.00000 -0.00036 -0.00036 -0.00071 0.97629 D99 3.10687 0.00000 -0.00051 -0.00040 -0.00092 3.10595 D100 1.02829 0.00000 -0.00009 -0.00035 -0.00043 1.02786 D101 3.09788 0.00000 -0.00017 -0.00031 -0.00048 3.09740 D102 -1.05544 0.00000 -0.00033 -0.00036 -0.00069 -1.05613 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.016858 0.001800 NO RMS Displacement 0.003190 0.001200 NO Predicted change in Energy=-9.713040D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.624833 -0.362383 -0.019939 2 12 0 2.680124 -1.157767 0.561978 3 17 0 0.793870 -1.149588 -1.703711 4 17 0 0.104209 -1.148757 2.056611 5 8 0 -2.544275 -1.011893 -0.191944 6 6 0 -3.080996 -2.049468 0.690242 7 1 0 -3.556310 -2.810513 0.064876 8 1 0 -2.213153 -2.492835 1.181904 9 6 0 -4.040142 -1.461184 1.709820 10 1 0 -4.893437 -0.965634 1.235671 11 1 0 -4.429436 -2.262888 2.345563 12 1 0 -3.522912 -0.744023 2.353129 13 6 0 -3.332590 -0.745821 -1.387074 14 1 0 -4.389777 -0.754396 -1.101922 15 1 0 -3.073320 0.276394 -1.676804 16 6 0 -3.033652 -1.728963 -2.508214 17 1 0 -3.298402 -2.753357 -2.230718 18 1 0 -3.623851 -1.460432 -3.390749 19 1 0 -1.973701 -1.706508 -2.776148 20 8 0 -0.928948 1.615103 -0.298071 21 6 0 -1.714792 2.397115 0.647956 22 1 0 -2.595280 1.784278 0.863762 23 1 0 -2.056395 3.300091 0.132213 24 6 0 -0.052203 2.396345 -1.177361 25 1 0 0.772991 1.729785 -1.431001 26 1 0 0.352730 3.228122 -0.595325 27 6 0 -0.794308 2.859992 -2.417863 28 1 0 -0.112003 3.437220 -3.050108 29 1 0 -1.147734 2.004326 -3.000542 30 1 0 -1.647918 3.501672 -2.176732 31 6 0 -0.941872 2.720497 1.916894 32 1 0 -1.585131 3.293255 2.593467 33 1 0 -0.624592 1.807665 2.428816 34 1 0 -0.052739 3.321616 1.708024 35 6 0 2.843413 0.971300 0.609673 36 1 0 3.575431 1.274299 1.374258 37 1 0 3.206429 1.401566 -0.336102 38 1 0 1.925601 1.521516 0.870350 39 6 0 3.575719 -3.064353 0.711051 40 1 0 4.365417 -3.219368 -0.038668 41 1 0 4.045283 -3.239873 1.689882 42 1 0 2.856456 -3.883057 0.567258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.448769 0.000000 3 Cl 2.338269 2.948113 0.000000 4 Cl 2.337081 2.978145 3.823043 0.000000 5 O 2.033643 5.280533 3.667099 3.476952 0.000000 6 C 3.063225 5.831131 4.642777 3.581030 1.463859 7 H 3.820221 6.470842 4.981029 4.486406 2.079714 8 H 2.916507 5.109880 4.378730 2.818124 2.047020 9 C 3.982934 6.824337 5.925956 4.170554 2.460932 10 H 4.490150 7.605893 6.404629 5.067932 2.749325 11 H 4.866469 7.412713 6.702163 4.677469 3.399671 12 H 3.765098 6.469704 5.937764 3.661658 2.739869 13 C 3.057455 6.334133 4.158240 4.881897 1.456219 14 H 3.936898 7.274255 5.233405 5.507065 2.073703 15 H 3.024620 6.338066 4.121809 5.105500 2.035775 16 C 3.723098 6.511496 3.953837 5.569599 2.473618 17 H 4.213344 6.788802 4.426794 5.703831 2.785320 18 H 4.643509 7.446862 4.739090 6.608275 3.405734 19 H 3.350045 5.753459 3.019889 5.290024 2.736084 20 O 2.019974 4.631836 3.547879 3.775032 3.085717 21 C 3.041205 5.653306 4.939922 4.226853 3.607604 22 H 3.044953 6.047859 5.165833 4.160868 2.989262 23 H 3.935256 6.518575 5.594129 5.306955 4.351587 24 C 3.046000 4.808600 3.683276 4.801124 4.335615 25 H 2.884818 3.993380 2.892334 4.571292 4.478428 26 H 3.765425 5.098248 4.537341 5.123631 5.151026 27 C 4.020256 6.090444 4.371389 6.074398 4.796727 28 H 4.886911 6.477426 4.865408 6.867060 5.820623 29 H 3.841710 6.110882 3.924127 6.089671 4.351566 30 H 4.541958 6.924078 5.274495 6.528218 5.011497 31 C 3.654584 5.476823 5.576660 4.010603 4.576639 32 H 4.595188 6.490836 6.623008 4.782630 5.216585 33 H 3.271928 4.816640 5.275904 3.067592 4.301566 34 H 4.109136 5.370925 5.687561 4.486689 5.347609 35 C 3.768800 2.135852 3.748404 3.753866 5.796794 36 H 4.718553 2.715938 4.804811 4.287912 6.717921 37 H 4.229663 2.762921 3.768180 4.674719 6.238282 38 H 3.293388 2.800528 3.878325 3.443115 5.246562 39 C 5.047735 2.111725 4.151637 4.187054 6.517846 40 H 5.750245 2.729686 4.451102 5.180301 7.255363 41 H 5.745731 2.733311 5.143681 4.476530 7.206070 42 H 4.985912 2.730993 4.108944 4.155651 6.163430 6 7 8 9 10 6 C 0.000000 7 H 1.093707 0.000000 8 H 1.091539 1.775597 0.000000 9 C 1.518413 2.181885 2.163536 0.000000 10 H 2.181085 2.561688 3.085313 1.094760 0.000000 11 H 2.145676 2.502753 2.513740 1.094736 1.769187 12 H 2.159785 3.083439 2.479028 1.093477 1.782179 13 C 2.465368 2.534001 3.302249 3.256244 3.059960 14 H 2.569430 2.506731 3.602183 2.920220 2.400549 15 H 3.318524 3.577112 4.071944 3.927231 3.652119 16 C 3.214823 2.839668 3.856642 4.344714 4.249488 17 H 3.012430 2.310744 3.590491 4.212806 4.213781 18 H 4.158863 3.710610 4.895414 5.117529 4.822908 19 H 3.655076 3.434370 4.042502 4.945125 5.016816 20 O 4.363159 5.159539 4.551337 4.814010 4.972900 21 C 4.651925 5.554329 4.944197 4.628313 4.664469 22 H 3.868286 4.761712 4.305918 3.651912 3.603034 23 H 5.475307 6.292358 5.889348 5.393870 5.240499 24 C 5.694452 6.397913 5.842938 6.254598 6.368922 25 H 5.799624 6.449404 5.794381 6.573681 6.817979 26 H 6.426205 7.223681 6.517027 6.826463 6.961494 27 C 6.244361 6.778442 6.604861 6.800424 6.692278 28 H 7.273849 7.784635 7.582236 7.879184 7.785572 29 H 5.813144 6.195217 6.233172 6.524055 6.387211 30 H 6.410024 6.964945 6.894494 6.742252 6.491126 31 C 5.369646 6.391974 5.416198 5.208513 5.446695 32 H 5.865540 6.894585 5.988802 5.423338 5.561171 33 H 4.892243 5.959090 4.751065 4.782082 5.228558 34 H 6.249381 7.251066 6.225113 6.226922 6.483516 35 C 6.650575 7.453548 6.156016 7.383131 8.000152 36 H 7.471501 8.322374 6.909125 8.098915 8.761178 37 H 7.245325 7.977283 6.844163 8.055677 8.583818 38 H 6.152266 7.033251 5.774198 6.722447 7.267644 39 C 6.733667 7.165739 5.836041 7.846593 8.741078 40 H 7.572915 7.932947 6.730173 8.763666 9.614033 41 H 7.293846 7.785192 6.323300 8.278782 9.234673 42 H 6.215345 6.521220 5.292584 7.398242 8.307766 11 12 13 14 15 11 H 0.000000 12 H 1.768839 0.000000 13 C 4.175780 3.745043 0.000000 14 H 3.763279 3.562154 1.095002 0.000000 15 H 4.946356 4.181357 1.093659 1.768072 0.000000 16 C 5.078625 4.984189 1.520817 2.183235 2.171238 17 H 4.739425 5.009939 2.177867 2.541875 3.088183 18 H 5.847920 5.789263 2.147141 2.514729 2.501451 19 H 5.707198 5.443888 2.167723 3.089818 2.519845 20 O 5.855000 4.395792 3.540818 4.270602 2.879475 21 C 5.653918 4.005454 4.078808 4.488836 3.427472 22 H 4.683952 3.077502 3.465731 3.678179 2.992776 23 H 6.440262 4.841281 4.506253 4.838040 3.667345 24 C 7.299288 5.862772 4.547321 5.361661 3.724350 25 H 7.567636 6.236518 4.794409 5.738783 4.119086 26 H 7.852969 6.284260 5.477287 6.213571 4.649742 27 C 7.883418 6.572410 4.528498 5.265254 3.523924 28 H 8.957942 7.636234 5.534953 6.297970 4.543807 29 H 7.586800 6.469675 3.865254 4.661133 2.906186 30 H 7.836973 6.485459 4.637120 5.175628 3.561476 31 C 6.097621 4.342231 5.352299 5.751190 4.840597 32 H 6.246779 4.484682 5.934008 6.156737 5.436116 33 H 5.572537 3.862266 5.330532 5.762542 5.019679 34 H 7.123806 5.384021 6.072982 6.581761 5.463913 35 C 8.146632 6.819976 6.714054 7.630638 6.381113 36 H 8.805284 7.444346 7.708866 8.584382 7.383135 37 H 8.884030 7.557748 6.962370 7.933285 6.519106 38 H 7.542178 6.084209 6.155109 6.996687 5.746958 39 C 8.209536 7.646628 7.583038 8.489517 7.814868 40 H 9.162361 8.606612 8.197314 9.157512 8.380850 41 H 8.556009 7.996671 8.373827 9.226159 8.623991 42 H 7.672780 7.330703 7.208742 8.067378 7.582816 16 17 18 19 20 16 C 0.000000 17 H 1.093837 0.000000 18 H 1.095131 1.767270 0.000000 19 H 1.093521 1.774322 1.777999 0.000000 20 O 4.527393 5.332249 5.126995 4.273813 0.000000 21 C 5.359601 6.109170 5.902230 5.350818 1.457415 22 H 4.889300 5.537176 5.448575 5.081426 2.038415 23 H 5.763530 6.615910 6.126236 5.790634 2.072550 24 C 5.261024 6.177929 5.703550 4.804340 1.467029 25 H 5.254889 6.108548 5.774973 4.600201 2.047750 26 H 6.300747 7.196066 6.753527 5.875273 2.081559 27 C 5.106988 6.149406 5.255367 4.729932 2.461990 28 H 5.959793 7.010548 6.036233 5.477127 3.400179 29 H 4.211475 5.277647 4.276443 3.808263 2.739108 30 H 5.421225 6.469343 5.477283 5.252673 2.757794 31 C 6.614743 7.260785 7.269406 6.533582 2.475507 32 H 7.303973 7.922725 7.909788 7.347202 3.407016 33 H 6.533420 7.047230 7.317332 6.423485 2.750568 34 H 7.222939 7.934313 7.849733 7.005707 2.775670 35 C 7.180009 7.724169 7.983871 6.468310 3.933090 36 H 8.232445 8.744567 9.056142 7.543471 4.816874 37 H 7.311422 7.947691 8.010907 6.515190 4.141062 38 H 6.824551 7.428416 7.605616 6.238721 3.085842 39 C 7.471996 7.483600 8.439854 6.693307 6.573254 40 H 7.941422 7.984759 8.840741 7.068731 7.174239 41 H 8.367687 8.338916 9.369890 7.650150 7.229504 42 H 6.985129 6.854719 7.970528 6.264675 6.731111 21 22 23 24 25 21 C 0.000000 22 H 1.094259 0.000000 23 H 1.094554 1.767272 0.000000 24 C 2.469005 3.317838 2.559009 0.000000 25 H 3.310054 4.076047 3.593735 1.090679 0.000000 26 H 2.551660 3.592267 2.517613 1.092972 1.766348 27 C 3.234315 3.894833 2.879139 1.518068 2.169721 28 H 4.162503 4.921104 3.731841 2.143403 2.513972 29 H 3.713136 4.132392 3.509819 2.162835 2.495599 30 H 3.033708 3.618224 2.353448 2.183299 3.091359 31 C 1.520587 2.172407 2.182471 3.235893 3.889816 32 H 2.145900 2.507846 2.505974 4.168148 4.919504 33 H 2.169666 2.516655 3.090595 3.698471 4.105788 34 H 2.177353 3.088803 2.549173 3.030111 3.615140 35 C 4.776155 5.504987 5.446041 3.689016 3.004380 36 H 5.456619 6.212758 6.112608 4.574875 3.991318 37 H 5.116435 5.936832 5.614360 3.509414 2.688522 38 H 3.750812 4.528515 4.423174 2.978281 2.582267 39 C 7.604020 7.849444 8.518328 6.822547 5.952095 40 H 8.305738 8.619870 9.152717 7.235207 6.272020 41 H 8.126482 8.367894 9.078983 7.535080 6.719026 42 H 7.768101 7.869436 8.713380 7.136868 6.311724 26 27 28 29 30 26 H 0.000000 27 C 2.184687 0.000000 28 H 2.507121 1.094745 0.000000 29 H 3.087739 1.093887 1.768722 0.000000 30 H 2.564814 1.094783 1.768043 1.780700 0.000000 31 C 2.871398 4.339511 5.086599 4.973577 4.226880 32 H 3.732016 5.091811 5.834447 5.757221 4.775162 33 H 3.481133 4.962508 5.739060 5.458048 5.012777 34 H 2.340633 4.217341 4.759905 5.010475 4.203373 35 C 3.570542 5.095698 5.311238 5.479968 5.859940 36 H 4.252351 5.999102 6.152269 6.479206 6.697321 37 H 3.398103 4.739897 4.745704 5.140165 5.600273 38 H 2.744928 4.472333 4.815781 4.966115 5.096643 39 C 7.189542 7.999068 8.367560 7.859926 8.873464 40 H 7.614568 8.321174 8.568910 8.151964 9.268436 41 H 7.790512 8.803610 9.183360 8.744663 9.633882 42 H 7.628179 8.228471 8.688127 7.963920 9.074861 31 32 33 34 35 31 C 0.000000 32 H 1.095255 0.000000 33 H 1.093614 1.776716 0.000000 34 H 1.093402 1.770040 1.771611 0.000000 35 C 4.370001 5.379491 4.004479 3.888195 0.000000 36 H 4.774094 5.673981 4.363115 4.179297 1.101022 37 H 4.901426 5.926206 4.741984 4.299677 1.100636 38 H 3.279514 4.293417 3.002363 2.802835 1.101395 39 C 7.438224 8.402205 6.658070 7.412170 4.102809 40 H 8.202045 9.206053 7.500649 8.084275 4.505389 41 H 7.774912 8.671781 6.916025 7.736100 4.510578 42 H 7.736649 8.679440 6.925851 7.853157 4.854559 36 37 38 39 40 36 H 0.000000 37 H 1.754335 0.000000 38 H 1.742693 1.763643 0.000000 39 C 4.389049 4.601885 4.876317 0.000000 40 H 4.776346 4.773337 5.408789 1.099878 0.000000 41 H 4.549519 5.133346 5.275937 1.099731 1.758065 42 H 5.269392 5.372689 5.492519 1.099222 1.756301 41 42 41 H 0.000000 42 H 1.757065 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3383871 0.2546415 0.2225865 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.1985124413 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23792. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.09D-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= 0.000273 0.001088 -0.000161 Rot= 1.000000 -0.000084 -0.000036 -0.000041 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973227366 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8789 LenP2D= 23792. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000026409 0.000009165 -0.000008087 2 12 0.000013595 -0.000002337 0.000009188 3 17 -0.000004750 0.000007261 -0.000004664 4 17 0.000012298 0.000011359 0.000008754 5 8 0.000036074 0.000022227 -0.000024481 6 6 -0.000019482 -0.000009700 0.000012710 7 1 0.000007931 -0.000004367 0.000004216 8 1 0.000004469 0.000008402 0.000005259 9 6 0.000002263 0.000008255 -0.000003435 10 1 0.000002865 -0.000000881 0.000007602 11 1 0.000003045 -0.000000995 0.000006502 12 1 0.000002360 0.000001644 0.000004952 13 6 -0.000010579 -0.000004299 0.000027096 14 1 0.000001919 -0.000008644 0.000000444 15 1 -0.000000677 -0.000007390 -0.000000528 16 6 -0.000006353 -0.000010783 -0.000003285 17 1 0.000004477 -0.000004854 0.000007672 18 1 0.000002746 -0.000009365 0.000000993 19 1 0.000001769 -0.000006281 0.000004025 20 8 0.000023396 -0.000035598 0.000008725 21 6 -0.000020994 0.000019856 0.000012721 22 1 0.000003270 -0.000004076 -0.000003834 23 1 -0.000002622 -0.000004002 -0.000008535 24 6 0.000004973 0.000004811 -0.000004987 25 1 -0.000000179 -0.000003810 0.000001901 26 1 -0.000004610 0.000002566 -0.000009364 27 6 -0.000010330 -0.000013489 -0.000021585 28 1 -0.000003216 -0.000001934 -0.000001939 29 1 0.000001608 -0.000003522 -0.000001452 30 1 -0.000002687 -0.000004856 -0.000000311 31 6 -0.000005111 0.000001169 -0.000006608 32 1 0.000000266 0.000006594 -0.000008242 33 1 0.000000144 0.000005501 -0.000005031 34 1 0.000000401 0.000002909 -0.000007212 35 6 -0.000008171 0.000012832 -0.000020233 36 1 -0.000002286 0.000007479 -0.000001261 37 1 -0.000001332 0.000000170 -0.000000433 38 1 0.000001085 -0.000001223 -0.000003833 39 6 -0.000024992 -0.000037344 0.000000158 40 1 0.000005348 0.000018887 0.000008067 41 1 -0.000003342 0.000024514 0.000011849 42 1 0.000021822 0.000004149 0.000006505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037344 RMS 0.000011025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029856 RMS 0.000006840 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -2.42D-07 DEPred=-9.71D-08 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.95D-02 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00239 0.00356 0.00480 0.00500 Eigenvalues --- 0.00512 0.00528 0.00597 0.00693 0.00789 Eigenvalues --- 0.00894 0.00950 0.01080 0.01350 0.01469 Eigenvalues --- 0.01584 0.01884 0.03462 0.04071 0.04241 Eigenvalues --- 0.04333 0.04521 0.04816 0.04850 0.05211 Eigenvalues --- 0.05344 0.05358 0.05395 0.05442 0.05492 Eigenvalues --- 0.05517 0.05544 0.05558 0.05656 0.05792 Eigenvalues --- 0.05809 0.05832 0.05869 0.05994 0.07251 Eigenvalues --- 0.08317 0.08892 0.09248 0.09484 0.09573 Eigenvalues --- 0.09706 0.09713 0.10432 0.10989 0.11229 Eigenvalues --- 0.12252 0.12571 0.12875 0.12942 0.13056 Eigenvalues --- 0.13617 0.13951 0.14948 0.15067 0.15800 Eigenvalues --- 0.15909 0.15945 0.15988 0.16000 0.16005 Eigenvalues --- 0.16015 0.16018 0.16023 0.16037 0.16047 Eigenvalues --- 0.16068 0.16103 0.16184 0.16196 0.16339 Eigenvalues --- 0.16646 0.17548 0.19712 0.21767 0.22008 Eigenvalues --- 0.22475 0.22737 0.22997 0.23855 0.24586 Eigenvalues --- 0.25795 0.30338 0.30488 0.30601 0.30970 Eigenvalues --- 0.34188 0.34202 0.34211 0.34252 0.34260 Eigenvalues --- 0.34268 0.34274 0.34306 0.34328 0.34359 Eigenvalues --- 0.34361 0.34373 0.34394 0.34408 0.34436 Eigenvalues --- 0.34453 0.34503 0.34527 0.34625 0.34874 Eigenvalues --- 0.36070 0.36391 0.36716 0.37051 0.37219 Eigenvalues --- 0.37235 0.37316 0.37491 0.38322 0.41805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.53480008D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.26187 -1.41266 -0.06832 0.23781 -0.01871 Iteration 1 RMS(Cart)= 0.00449776 RMS(Int)= 0.00001226 Iteration 2 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41869 0.00000 -0.00035 -0.00001 -0.00036 4.41832 R2 4.41644 0.00000 -0.00014 -0.00002 -0.00016 4.41628 R3 3.84303 -0.00002 0.00012 -0.00009 0.00002 3.84305 R4 3.81720 -0.00003 -0.00016 -0.00012 -0.00028 3.81692 R5 5.57113 0.00001 0.00138 0.00036 0.00174 5.57287 R6 5.62788 -0.00001 0.00011 -0.00010 0.00001 5.62789 R7 4.03618 0.00000 -0.00004 -0.00001 -0.00005 4.03612 R8 3.99058 0.00000 0.00002 0.00001 0.00003 3.99061 R9 2.76629 0.00001 0.00006 -0.00001 0.00005 2.76634 R10 2.75185 -0.00001 -0.00003 -0.00001 -0.00003 2.75182 R11 2.06681 0.00000 -0.00002 0.00001 -0.00001 2.06680 R12 2.06271 0.00000 0.00000 0.00000 -0.00001 2.06270 R13 2.86938 0.00000 -0.00001 0.00000 0.00000 2.86938 R14 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R15 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R16 2.06637 0.00000 -0.00001 0.00000 0.00000 2.06637 R17 2.06925 0.00000 0.00002 -0.00001 0.00001 2.06927 R18 2.06672 0.00000 0.00001 0.00000 0.00000 2.06672 R19 2.87393 0.00001 -0.00001 0.00001 0.00000 2.87393 R20 2.06705 0.00000 -0.00001 0.00000 -0.00001 2.06704 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R22 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R23 2.75412 0.00002 -0.00014 -0.00001 -0.00016 2.75396 R24 2.77228 0.00000 0.00001 0.00000 0.00001 2.77229 R25 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 R26 2.06841 0.00000 0.00005 0.00001 0.00006 2.06847 R27 2.87349 0.00000 -0.00001 -0.00001 -0.00003 2.87347 R28 2.06109 0.00000 -0.00004 0.00000 -0.00004 2.06105 R29 2.06542 0.00000 0.00001 0.00000 0.00001 2.06543 R30 2.86873 0.00000 -0.00007 -0.00003 -0.00010 2.86864 R31 2.06877 0.00000 0.00000 0.00000 0.00000 2.06876 R32 2.06715 0.00000 0.00001 -0.00001 0.00000 2.06715 R33 2.06884 0.00000 0.00003 0.00001 0.00004 2.06888 R34 2.06973 0.00000 0.00000 -0.00001 -0.00001 2.06973 R35 2.06663 0.00000 0.00000 0.00000 0.00001 2.06664 R36 2.06623 0.00000 0.00002 0.00001 0.00002 2.06626 R37 2.08063 0.00000 -0.00002 0.00001 -0.00001 2.08062 R38 2.07990 0.00000 0.00001 0.00000 0.00001 2.07991 R39 2.08133 0.00000 0.00003 0.00000 0.00003 2.08137 R40 2.07847 0.00000 -0.00002 0.00001 -0.00001 2.07845 R41 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 R42 2.07723 -0.00001 0.00002 -0.00002 0.00000 2.07723 A1 1.91482 0.00001 0.00052 0.00015 0.00067 1.91549 A2 1.98694 -0.00001 0.00032 0.00003 0.00034 1.98728 A3 1.89840 0.00001 -0.00056 -0.00021 -0.00078 1.89763 A4 1.83601 0.00001 0.00013 0.00010 0.00023 1.83624 A5 2.09290 -0.00002 -0.00067 -0.00013 -0.00080 2.09211 A6 1.73039 0.00000 0.00031 0.00007 0.00038 1.73077 A7 1.40228 0.00000 -0.00001 0.00005 0.00004 1.40232 A8 1.63415 -0.00003 -0.00004 -0.00005 -0.00009 1.63406 A9 1.90510 0.00002 -0.00073 -0.00016 -0.00089 1.90420 A10 1.62272 -0.00001 0.00080 0.00013 0.00093 1.62365 A11 1.91148 -0.00001 -0.00112 -0.00026 -0.00138 1.91010 A12 2.61792 0.00001 0.00078 0.00022 0.00100 2.61892 A13 1.40577 0.00000 0.00001 -0.00005 -0.00004 1.40574 A14 1.39480 0.00000 0.00023 0.00005 0.00028 1.39508 A15 2.11936 -0.00001 -0.00002 -0.00006 -0.00008 2.11928 A16 2.12000 0.00003 -0.00005 0.00010 0.00005 2.12005 A17 2.01044 -0.00002 0.00003 -0.00004 -0.00001 2.01043 A18 1.88385 0.00000 -0.00002 0.00001 0.00000 1.88385 A19 1.84195 -0.00001 0.00009 -0.00009 -0.00001 1.84194 A20 1.94084 0.00001 -0.00009 0.00001 -0.00008 1.94076 A21 1.89699 0.00000 0.00002 0.00000 0.00002 1.89701 A22 1.95952 0.00000 -0.00009 0.00007 -0.00001 1.95951 A23 1.93600 0.00000 0.00010 -0.00002 0.00008 1.93608 A24 1.95725 0.00001 -0.00011 0.00003 -0.00008 1.95717 A25 1.90799 0.00000 0.00005 -0.00002 0.00003 1.90803 A26 1.92874 0.00000 0.00002 0.00000 0.00002 1.92876 A27 1.88161 0.00000 0.00002 0.00000 0.00002 1.88163 A28 1.90351 0.00000 0.00003 -0.00001 0.00002 1.90353 A29 1.88268 0.00000 -0.00001 0.00000 -0.00001 1.88267 A30 1.88336 0.00000 -0.00003 0.00001 -0.00002 1.88334 A31 1.83368 0.00000 0.00001 -0.00001 0.00001 1.83368 A32 1.96113 0.00000 0.00010 -0.00002 0.00008 1.96121 A33 1.88093 0.00000 -0.00005 0.00002 -0.00003 1.88090 A34 1.95702 0.00000 0.00007 -0.00003 0.00005 1.95706 A35 1.94156 0.00000 -0.00011 0.00002 -0.00009 1.94147 A36 1.95069 0.00000 0.00011 -0.00003 0.00008 1.95077 A37 1.90672 0.00001 -0.00004 0.00001 -0.00003 1.90668 A38 1.93680 0.00000 -0.00009 0.00002 -0.00007 1.93672 A39 1.87930 0.00000 -0.00002 0.00002 0.00000 1.87930 A40 1.89230 0.00000 0.00010 -0.00002 0.00008 1.89238 A41 1.89642 0.00000 -0.00006 0.00001 -0.00005 1.89637 A42 2.11424 0.00000 0.00083 0.00010 0.00093 2.11517 A43 2.11050 0.00001 -0.00015 0.00011 -0.00004 2.11046 A44 2.01038 -0.00001 -0.00008 0.00001 -0.00007 2.01031 A45 1.83524 0.00000 0.00017 0.00002 0.00019 1.83543 A46 1.88082 0.00000 -0.00004 -0.00001 -0.00005 1.88077 A47 1.96245 -0.00001 -0.00023 -0.00009 -0.00033 1.96213 A48 1.87950 0.00000 0.00002 0.00003 0.00005 1.87955 A49 1.94285 0.00000 0.00003 0.00002 0.00005 1.94290 A50 1.95671 0.00000 0.00006 0.00005 0.00011 1.95681 A51 1.84013 0.00000 0.00036 0.00011 0.00047 1.84060 A52 1.88337 0.00000 -0.00016 -0.00007 -0.00023 1.88314 A53 1.93936 -0.00001 -0.00043 -0.00013 -0.00056 1.93880 A54 1.88454 0.00000 0.00012 0.00003 0.00016 1.88470 A55 1.94602 0.00000 0.00009 0.00006 0.00015 1.94617 A56 1.96475 0.00000 0.00004 0.00000 0.00004 1.96479 A57 1.90529 0.00000 0.00027 0.00004 0.00032 1.90561 A58 1.93297 0.00000 -0.00028 -0.00007 -0.00036 1.93262 A59 1.96080 -0.00001 -0.00026 -0.00009 -0.00035 1.96045 A60 1.88198 0.00000 -0.00003 0.00003 -0.00001 1.88197 A61 1.87980 0.00000 0.00020 0.00004 0.00024 1.88004 A62 1.90063 0.00000 0.00013 0.00006 0.00019 1.90082 A63 1.90517 0.00000 0.00015 0.00004 0.00019 1.90536 A64 1.93970 0.00000 -0.00012 -0.00003 -0.00015 1.93955 A65 1.95072 0.00000 -0.00011 -0.00003 -0.00014 1.95058 A66 1.89413 0.00000 0.00003 0.00002 0.00006 1.89419 A67 1.88399 0.00000 0.00005 0.00002 0.00007 1.88406 A68 1.88850 0.00000 0.00000 -0.00002 -0.00002 1.88849 A69 1.91842 0.00000 0.00036 0.00002 0.00039 1.91880 A70 1.97764 0.00000 -0.00009 0.00004 -0.00006 1.97758 A71 2.02590 -0.00001 -0.00033 -0.00005 -0.00038 2.02551 A72 1.84404 0.00000 -0.00006 -0.00004 -0.00009 1.84395 A73 1.82575 0.00000 0.00007 0.00000 0.00007 1.82581 A74 1.85765 0.00000 0.00008 0.00003 0.00010 1.85775 A75 1.96452 -0.00002 0.00032 -0.00009 0.00022 1.96474 A76 1.96927 -0.00003 -0.00008 -0.00007 -0.00016 1.96912 A77 1.96677 0.00003 -0.00027 0.00012 -0.00015 1.96662 A78 1.85213 0.00002 0.00004 -0.00001 0.00003 1.85217 A79 1.85008 0.00000 0.00001 0.00002 0.00003 1.85011 A80 1.85141 0.00000 -0.00001 0.00003 0.00002 1.85144 D1 -0.46991 0.00001 0.00101 0.00027 0.00128 -0.46862 D2 -2.52179 0.00000 0.00030 0.00002 0.00031 -2.52147 D3 1.85037 -0.00001 0.00009 0.00004 0.00014 1.85051 D4 0.46574 0.00000 -0.00091 -0.00023 -0.00114 0.46460 D5 2.60966 -0.00001 -0.00016 -0.00006 -0.00022 2.60944 D6 -1.74915 -0.00001 -0.00002 0.00004 0.00002 -1.74913 D7 1.83924 0.00000 0.00170 0.00009 0.00180 1.84104 D8 -1.01438 0.00000 0.00186 0.00011 0.00196 -1.01242 D9 -0.25763 -0.00001 0.00080 -0.00018 0.00062 -0.25701 D10 -3.11125 -0.00001 0.00095 -0.00016 0.00079 -3.11046 D11 -2.43146 0.00001 0.00135 -0.00010 0.00124 -2.43022 D12 0.99810 0.00001 0.00150 -0.00009 0.00141 0.99952 D13 -3.07918 0.00000 -0.00137 -0.00078 -0.00215 -3.08133 D14 -0.28145 0.00000 0.00072 -0.00003 0.00069 -0.28076 D15 -0.85672 0.00000 -0.00175 -0.00088 -0.00263 -0.85935 D16 1.94101 0.00000 0.00034 -0.00013 0.00021 1.94121 D17 1.12440 0.00000 -0.00166 -0.00076 -0.00242 1.12198 D18 -2.36106 0.00000 0.00043 -0.00001 0.00041 -2.36064 D19 0.34619 0.00000 -0.00080 -0.00021 -0.00101 0.34518 D20 -1.26658 0.00000 -0.00162 -0.00035 -0.00197 -1.26855 D21 2.22137 -0.00001 -0.00195 -0.00045 -0.00240 2.21897 D22 -0.34706 0.00000 0.00084 0.00021 0.00105 -0.34601 D23 1.27923 -0.00002 0.00066 0.00015 0.00081 1.28004 D24 -2.21502 -0.00002 0.00154 0.00036 0.00189 -2.21312 D25 -3.08391 0.00000 0.00291 0.00062 0.00353 -3.08039 D26 -1.02535 0.00000 0.00303 0.00061 0.00364 -1.02171 D27 1.13243 0.00000 0.00277 0.00064 0.00341 1.13584 D28 1.79421 0.00000 0.00288 0.00057 0.00344 1.79766 D29 -2.43040 0.00000 0.00300 0.00056 0.00355 -2.42685 D30 -0.27263 0.00000 0.00274 0.00059 0.00333 -0.26930 D31 -0.63848 0.00000 0.00234 0.00048 0.00282 -0.63566 D32 1.42009 0.00000 0.00246 0.00047 0.00293 1.42302 D33 -2.70532 0.00000 0.00220 0.00050 0.00270 -2.70262 D34 1.35129 0.00001 0.00317 0.00123 0.00440 1.35569 D35 -2.83624 -0.00001 0.00339 0.00110 0.00449 -2.83175 D36 -0.73988 0.00000 0.00312 0.00118 0.00430 -0.73558 D37 2.85680 0.00001 0.00255 0.00115 0.00370 2.86050 D38 -1.33073 0.00000 0.00278 0.00101 0.00379 -1.32694 D39 0.76563 0.00001 0.00250 0.00109 0.00360 0.76923 D40 -1.04595 0.00001 0.00357 0.00133 0.00490 -1.04105 D41 1.04970 0.00000 0.00380 0.00120 0.00499 1.05470 D42 -3.13713 0.00000 0.00352 0.00128 0.00480 -3.13232 D43 -2.26632 0.00000 -0.00071 0.00005 -0.00067 -2.26698 D44 -0.24041 0.00000 -0.00066 0.00001 -0.00064 -0.24105 D45 1.86028 -0.00001 -0.00053 -0.00006 -0.00059 1.85968 D46 0.60427 0.00001 -0.00087 0.00006 -0.00081 0.60346 D47 2.63018 0.00000 -0.00081 0.00002 -0.00079 2.62939 D48 -1.55232 0.00000 -0.00069 -0.00005 -0.00074 -1.55306 D49 -2.69270 0.00000 0.00056 -0.00022 0.00033 -2.69237 D50 -0.68945 0.00000 0.00050 -0.00020 0.00030 -0.68916 D51 1.42406 0.00000 0.00042 -0.00019 0.00023 1.42429 D52 0.72000 0.00000 0.00071 -0.00020 0.00050 0.72050 D53 2.72325 0.00000 0.00065 -0.00018 0.00046 2.72372 D54 -1.44642 0.00000 0.00057 -0.00017 0.00040 -1.44602 D55 1.04639 0.00000 0.00009 -0.00002 0.00007 1.04646 D56 3.13221 0.00000 0.00009 -0.00002 0.00007 3.13227 D57 -1.08145 0.00000 0.00012 -0.00004 0.00008 -1.08137 D58 -1.06638 0.00000 0.00024 -0.00010 0.00014 -1.06624 D59 1.01943 0.00000 0.00024 -0.00010 0.00014 1.01957 D60 3.08896 0.00000 0.00027 -0.00011 0.00016 3.08911 D61 3.09056 0.00000 0.00021 -0.00014 0.00007 3.09063 D62 -1.10681 0.00000 0.00020 -0.00014 0.00006 -1.10675 D63 0.96272 0.00000 0.00024 -0.00016 0.00008 0.96279 D64 1.10024 0.00000 0.00045 -0.00009 0.00037 1.10060 D65 -3.10497 0.00000 0.00047 -0.00008 0.00039 -3.10458 D66 -1.01440 0.00000 0.00032 -0.00005 0.00027 -1.01413 D67 -1.02475 0.00000 0.00036 -0.00007 0.00030 -1.02446 D68 1.05322 0.00000 0.00038 -0.00006 0.00032 1.05355 D69 -3.13939 0.00000 0.00023 -0.00003 0.00019 -3.13919 D70 -3.13254 0.00000 0.00046 -0.00009 0.00037 -3.13218 D71 -1.05456 0.00000 0.00047 -0.00008 0.00039 -1.05417 D72 1.03601 0.00000 0.00032 -0.00005 0.00026 1.03627 D73 -0.77639 0.00000 0.00084 0.00068 0.00152 -0.77487 D74 -2.77763 0.00000 0.00075 0.00065 0.00140 -2.77623 D75 1.34046 0.00000 0.00086 0.00066 0.00152 1.34197 D76 2.69050 0.00000 -0.00111 -0.00005 -0.00116 2.68935 D77 0.68926 0.00000 -0.00120 -0.00008 -0.00128 0.68798 D78 -1.47584 0.00000 -0.00109 -0.00007 -0.00116 -1.47700 D79 -0.15580 -0.00001 -0.00721 -0.00209 -0.00930 -0.16510 D80 -2.16632 -0.00001 -0.00745 -0.00215 -0.00960 -2.17591 D81 1.95502 0.00000 -0.00711 -0.00202 -0.00914 1.94589 D82 2.66125 0.00000 -0.00506 -0.00137 -0.00643 2.65482 D83 0.65074 0.00000 -0.00531 -0.00143 -0.00674 0.64400 D84 -1.51111 0.00000 -0.00497 -0.00130 -0.00627 -1.51738 D85 -3.12627 0.00000 0.00004 -0.00008 -0.00004 -3.12632 D86 -1.03772 0.00000 0.00010 -0.00005 0.00006 -1.03766 D87 1.07410 0.00000 -0.00005 -0.00011 -0.00016 1.07393 D88 -1.07216 0.00000 0.00013 -0.00011 0.00002 -1.07214 D89 1.01639 0.00000 0.00019 -0.00007 0.00012 1.01651 D90 3.12821 0.00000 0.00004 -0.00014 -0.00010 3.12811 D91 1.03449 0.00000 0.00022 -0.00003 0.00019 1.03468 D92 3.12304 0.00000 0.00028 0.00001 0.00029 3.12333 D93 -1.04833 0.00000 0.00013 -0.00006 0.00007 -1.04826 D94 -3.14057 0.00000 -0.00108 -0.00045 -0.00152 3.14109 D95 -1.07103 0.00000 -0.00112 -0.00043 -0.00155 -1.07259 D96 1.05862 0.00000 -0.00134 -0.00047 -0.00181 1.05682 D97 -1.09325 0.00000 -0.00085 -0.00035 -0.00120 -1.09445 D98 0.97629 0.00000 -0.00089 -0.00034 -0.00122 0.97507 D99 3.10595 0.00000 -0.00111 -0.00037 -0.00148 3.10447 D100 1.02786 0.00000 -0.00060 -0.00026 -0.00086 1.02700 D101 3.09740 0.00000 -0.00064 -0.00025 -0.00088 3.09651 D102 -1.05613 0.00000 -0.00086 -0.00028 -0.00114 -1.05727 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.023906 0.001800 NO RMS Displacement 0.004499 0.001200 NO Predicted change in Energy=-1.448997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.624609 -0.361192 -0.019918 2 12 0 2.681065 -1.156656 0.560855 3 17 0 0.793950 -1.144635 -1.705299 4 17 0 0.105386 -1.148341 2.055910 5 8 0 -2.543943 -1.011038 -0.192000 6 6 0 -3.080430 -2.048720 0.690242 7 1 0 -3.556179 -2.809544 0.064945 8 1 0 -2.212429 -2.492325 1.181402 9 6 0 -4.039036 -1.460385 1.710294 10 1 0 -4.892446 -0.964701 1.236492 11 1 0 -4.428179 -2.262062 2.346164 12 1 0 -3.521444 -0.743332 2.353431 13 6 0 -3.332234 -0.745331 -1.387207 14 1 0 -4.389422 -0.753705 -1.102024 15 1 0 -3.072903 0.276768 -1.677295 16 6 0 -3.033378 -1.728768 -2.508112 17 1 0 -3.298471 -2.753055 -2.230567 18 1 0 -3.623313 -1.460169 -3.390804 19 1 0 -1.973371 -1.706559 -2.775855 20 8 0 -0.928598 1.616513 -0.295537 21 6 0 -1.716328 2.397910 0.649300 22 1 0 -2.596744 1.784574 0.863980 23 1 0 -2.057734 3.300699 0.133032 24 6 0 -0.052329 2.398589 -1.174570 25 1 0 0.777706 1.735764 -1.422034 26 1 0 0.345270 3.235203 -0.594406 27 6 0 -0.792367 2.852529 -2.419825 28 1 0 -0.111626 3.432076 -3.051631 29 1 0 -1.137359 1.992070 -3.000498 30 1 0 -1.651421 3.489022 -2.184247 31 6 0 -0.945082 2.721624 1.919155 32 1 0 -1.589297 3.293972 2.595160 33 1 0 -0.627867 1.808839 2.431208 34 1 0 -0.056002 3.323165 1.711207 35 6 0 2.846830 0.972162 0.609834 36 1 0 3.581886 1.274098 1.371910 37 1 0 3.206761 1.402830 -0.336943 38 1 0 1.930317 1.522786 0.874273 39 6 0 3.572732 -3.065284 0.707558 40 1 0 4.364872 -3.219748 -0.039684 41 1 0 4.038341 -3.244380 1.687631 42 1 0 2.852399 -3.882168 0.558873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.449281 0.000000 3 Cl 2.338077 2.949034 0.000000 4 Cl 2.336997 2.978150 3.823719 0.000000 5 O 2.033655 5.280975 3.667349 3.477196 0.000000 6 C 3.063190 5.831582 4.644008 3.581223 1.463883 7 H 3.820436 6.471567 4.982902 4.486713 2.079728 8 H 2.916516 5.110320 4.380369 2.818389 2.047034 9 C 3.982483 6.824457 5.926528 4.170498 2.460883 10 H 4.489679 7.606010 6.404811 5.067888 2.749219 11 H 4.866086 7.412867 6.703255 4.677374 3.399660 12 H 3.764368 6.469565 5.937757 3.661481 2.739780 13 C 3.057495 6.334343 4.157646 4.882080 1.456202 14 H 3.936856 7.274567 5.232983 5.507411 2.073682 15 H 3.024572 6.338152 4.119918 5.105808 2.035766 16 C 3.723378 6.511584 3.954005 5.569473 2.473673 17 H 4.213967 6.789357 4.428412 5.703966 2.785622 18 H 4.643582 7.446671 4.738428 6.608110 3.405746 19 H 3.350278 5.753242 3.019919 5.289497 2.735983 20 O 2.019825 4.631797 3.546623 3.773969 3.086111 21 C 3.041767 5.655071 4.939156 4.227657 3.607445 22 H 3.045473 6.049627 5.165101 4.162234 2.988867 23 H 3.935313 6.519760 5.592187 5.307589 4.351220 24 C 3.045836 4.808629 3.681344 4.800165 4.335797 25 H 2.886112 3.990077 2.894339 4.567950 4.482327 26 H 3.768920 5.106760 4.540747 5.128077 5.151703 27 C 4.014436 6.084632 4.359388 6.070018 4.791489 28 H 4.882962 6.473457 4.855817 6.863984 5.816779 29 H 3.832051 6.097383 3.904665 6.080613 4.345664 30 H 4.534624 6.920141 5.261179 6.524602 5.001618 31 C 3.656018 5.480418 5.577532 4.012333 4.576691 32 H 4.596681 6.494804 6.623824 4.785068 5.216581 33 H 3.273692 4.820934 5.277808 3.069758 4.301659 34 H 4.110303 5.374351 5.688248 4.487676 5.347650 35 C 3.771646 2.135824 3.748998 3.755421 5.799694 36 H 4.722918 2.716221 4.805421 4.292099 6.722607 37 H 4.229855 2.762855 3.766116 4.674692 6.238458 38 H 3.297969 2.800226 3.880807 3.444061 5.251305 39 C 5.045692 2.111741 4.151193 4.185118 6.514817 40 H 5.750361 2.729872 4.453297 5.179331 7.254883 41 H 5.742090 2.733205 5.142663 4.471817 7.200506 42 H 4.982154 2.730892 4.105823 4.154638 6.158548 6 7 8 9 10 6 C 0.000000 7 H 1.093703 0.000000 8 H 1.091536 1.775604 0.000000 9 C 1.518411 2.181870 2.163590 0.000000 10 H 2.181029 2.561557 3.085313 1.094760 0.000000 11 H 2.145698 2.502815 2.513810 1.094737 1.769198 12 H 2.159798 3.083441 2.479142 1.093477 1.782191 13 C 2.465365 2.533747 3.302076 3.256591 3.060421 14 H 2.569579 2.506508 3.602240 2.920839 2.401292 15 H 3.318612 3.576910 4.071909 3.927707 3.652689 16 C 3.214662 2.839370 3.856098 4.344920 4.249940 17 H 3.012432 2.310623 3.590126 4.213053 4.214197 18 H 4.158852 3.710461 4.894999 5.118011 4.823697 19 H 3.654652 3.433948 4.041591 4.945008 5.016998 20 O 4.363035 5.159856 4.551057 4.813054 4.972109 21 C 4.651341 5.553747 4.944051 4.626783 4.662582 22 H 3.867594 4.760766 4.305847 3.650508 3.601045 23 H 5.474731 6.291665 5.889154 5.392702 5.238974 24 C 5.694338 6.398282 5.842746 6.253636 6.368019 25 H 5.802521 6.453952 5.796164 6.574790 6.819890 26 H 6.426942 7.224612 6.519194 6.825125 6.958811 27 C 6.239390 6.772874 6.599460 6.797056 6.689585 28 H 7.270113 7.780477 7.578289 7.876335 7.783051 29 H 5.807329 6.188952 6.225260 6.521560 6.387116 30 H 6.400886 6.954057 6.886133 6.735339 6.483930 31 C 5.368997 6.391381 5.416245 5.206283 5.443961 32 H 5.864857 6.893731 5.989009 5.421081 5.558153 33 H 4.891502 5.958496 4.751090 4.779500 5.225563 34 H 6.248735 7.250624 6.225013 6.224702 6.480921 35 C 6.653166 7.456322 6.158365 7.385354 8.002533 36 H 7.476112 8.326840 6.913488 8.103725 8.766120 37 H 7.245487 7.977655 6.844357 8.055480 8.583592 38 H 6.156063 7.037453 5.777351 6.725431 7.271100 39 C 6.730399 7.162383 5.832744 7.843481 8.737932 40 H 7.572095 7.932356 6.729122 8.762617 9.613105 41 H 7.287063 7.778106 6.316168 8.272072 9.228186 42 H 6.211059 6.516469 5.288827 7.394775 8.303819 11 12 13 14 15 11 H 0.000000 12 H 1.768831 0.000000 13 C 4.176078 3.745421 0.000000 14 H 3.763860 3.562816 1.095010 0.000000 15 H 4.946783 4.181931 1.093660 1.768060 0.000000 16 C 5.078767 4.984365 1.520819 2.183275 2.171173 17 H 4.739597 5.010163 2.177923 2.541885 3.088174 18 H 5.848389 5.789686 2.147119 2.514862 2.501203 19 H 5.706991 5.443703 2.167674 3.089813 2.519800 20 O 5.853973 4.394172 3.542248 4.271494 2.881357 21 C 5.652329 4.003736 4.079029 4.488346 3.428204 22 H 4.682551 3.076335 3.465431 3.677190 2.993040 23 H 6.439043 4.840124 4.506200 4.837388 3.667698 24 C 7.298308 5.861162 4.548321 5.362145 3.725416 25 H 7.568565 6.235603 4.800902 5.744483 4.125654 26 H 7.851923 6.282512 5.476972 6.211793 4.648536 27 C 7.879900 6.569783 4.523475 5.261211 3.519480 28 H 8.955000 7.633844 5.531126 6.294544 4.540256 29 H 7.583794 6.467676 3.861806 4.660408 2.905074 30 H 7.830069 6.480766 4.624949 5.164164 3.549110 31 C 6.095197 4.339603 5.352599 5.750558 4.841426 32 H 6.244258 4.482348 5.934058 6.155775 5.436771 33 H 5.569725 3.859069 5.330824 5.761914 5.020482 34 H 7.121367 5.381276 6.073428 6.581312 5.464812 35 C 8.148669 6.821874 6.717052 7.633638 6.384181 36 H 8.809922 7.449208 7.713357 8.589184 7.387729 37 H 8.883851 7.557305 6.962479 7.933347 6.519106 38 H 7.544667 6.086452 6.160609 7.001948 5.752849 39 C 8.206386 7.643801 7.579498 8.486100 7.811614 40 H 9.161178 8.605441 8.196585 9.156834 8.380209 41 H 8.548717 7.990549 8.368109 9.220240 8.619223 42 H 7.669809 7.327933 7.202546 8.061627 7.576702 16 17 18 19 20 16 C 0.000000 17 H 1.093833 0.000000 18 H 1.095132 1.767265 0.000000 19 H 1.093523 1.774369 1.777970 0.000000 20 O 4.529513 5.334207 5.129146 4.276252 0.000000 21 C 5.360349 6.109767 5.902864 5.352048 1.457333 22 H 4.889297 5.537031 5.448430 5.081831 2.038489 23 H 5.763944 6.616189 6.126526 5.791491 2.072463 24 C 5.263085 6.179968 5.705579 4.806949 1.467034 25 H 5.263735 6.117061 5.784376 4.609863 2.048094 26 H 6.302265 7.198132 6.753963 5.878421 2.081398 27 C 5.100804 6.143204 5.249421 4.723009 2.461482 28 H 5.955364 7.006138 6.031670 5.472451 3.399965 29 H 4.204993 5.270617 4.272032 3.798583 2.738875 30 H 5.407404 6.455884 5.462474 5.239056 2.756082 31 C 6.615714 7.261594 7.270212 6.535236 2.475158 32 H 7.304565 7.923096 7.910173 7.348511 3.406835 33 H 6.534372 7.048059 7.318123 6.425099 2.750012 34 H 7.224226 7.935467 7.850892 7.007721 2.775087 35 C 7.182858 7.727214 7.986494 6.470917 3.935574 36 H 8.236109 8.748435 9.059501 7.546466 4.821005 37 H 7.311649 7.948285 8.010789 6.515394 4.141083 38 H 6.830183 7.433914 7.611289 6.244268 3.090410 39 C 7.467764 7.479539 8.435404 6.688764 6.571712 40 H 7.940420 7.984022 8.839526 7.067510 7.174657 41 H 8.361253 8.332016 9.363485 7.643839 7.227151 42 H 6.977528 6.847560 7.962467 6.256336 6.727663 21 22 23 24 25 21 C 0.000000 22 H 1.094258 0.000000 23 H 1.094587 1.767330 0.000000 24 C 2.468886 3.317643 2.558373 0.000000 25 H 3.308938 4.076170 3.592628 1.090658 0.000000 26 H 2.549127 3.589800 2.511550 1.092977 1.766434 27 C 3.237269 3.896111 2.884283 1.518017 2.169765 28 H 4.164308 4.921594 3.734524 2.143588 2.514751 29 H 3.717652 4.136067 3.518325 2.162536 2.494938 30 H 3.037059 3.618075 2.360156 2.183023 3.091205 31 C 1.520574 2.172429 2.182559 3.236124 3.886318 32 H 2.146027 2.508030 2.506303 4.168315 4.916154 33 H 2.169550 2.516599 3.090596 3.698741 4.102249 34 H 2.177252 3.088758 2.549132 3.030274 3.610002 35 C 4.780871 5.509728 5.450154 3.691059 2.998808 36 H 5.464082 6.220454 6.119416 4.577834 3.985308 37 H 5.118561 5.938739 5.615843 3.509249 2.681152 38 H 3.756924 4.534636 4.428879 2.982562 2.578158 39 C 7.604212 7.849078 8.518097 6.821831 5.949570 40 H 8.307453 8.621134 9.154012 7.236390 6.271821 41 H 8.125871 8.366190 9.078379 7.534512 6.715920 42 H 7.766648 7.867542 8.711161 7.133735 6.307892 26 27 28 29 30 26 H 0.000000 27 C 2.184676 0.000000 28 H 2.507083 1.094743 0.000000 29 H 3.087531 1.093888 1.768717 0.000000 30 H 2.564916 1.094804 1.768210 1.780840 0.000000 31 C 2.871717 4.343640 5.090001 4.977169 4.233878 32 H 3.730862 5.097062 5.838564 5.762863 4.783789 33 H 3.483654 4.964762 5.741335 5.458625 5.017280 34 H 2.341923 4.222458 4.764407 5.014111 4.212770 35 C 3.581809 5.094935 5.311305 5.472520 5.863083 36 H 4.264741 6.000232 6.153586 6.473385 6.703704 37 H 3.407641 4.736354 4.743318 5.129631 5.600595 38 H 2.757130 4.475747 4.819507 4.964345 5.103869 39 C 7.197761 7.990940 8.361919 7.842925 8.866411 40 H 7.624389 8.314730 8.564907 8.136585 9.262966 41 H 7.799453 8.796546 9.179210 8.728507 9.628268 42 H 7.633657 8.216636 8.678672 7.943171 9.063308 31 32 33 34 35 31 C 0.000000 32 H 1.095252 0.000000 33 H 1.093618 1.776753 0.000000 34 H 1.093415 1.770090 1.771614 0.000000 35 C 4.376476 5.386237 4.011352 3.894442 0.000000 36 H 4.784166 5.684836 4.373794 4.189037 1.101015 37 H 4.905813 5.930921 4.746775 4.304443 1.100641 38 H 3.285865 4.299562 3.008351 2.808432 1.101413 39 C 7.440895 8.405339 6.661311 7.415343 4.103346 40 H 8.205642 9.209944 7.504627 8.088230 4.505378 41 H 7.776973 8.674327 6.918194 7.739306 4.512269 42 H 7.738301 8.681711 6.928596 7.855158 4.854600 36 37 38 39 40 36 H 0.000000 37 H 1.754272 0.000000 38 H 1.742747 1.763730 0.000000 39 C 4.389952 4.603146 4.876034 0.000000 40 H 4.774967 4.774705 5.408697 1.099871 0.000000 41 H 4.552436 5.136826 5.275527 1.099732 1.758080 42 H 5.270698 5.372081 5.492107 1.099221 1.756316 41 42 41 H 0.000000 42 H 1.757079 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3384346 0.2546157 0.2226801 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.2114138343 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8788 LenP2D= 23793. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.10D-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= 0.000398 0.001514 -0.000297 Rot= 1.000000 -0.000118 -0.000062 -0.000047 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973227606 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8788 LenP2D= 23793. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000045118 0.000009447 0.000009638 2 12 0.000014798 -0.000015496 0.000006032 3 17 -0.000008683 0.000008988 -0.000008921 4 17 0.000015786 0.000016760 0.000005156 5 8 0.000047861 0.000003470 -0.000021714 6 6 -0.000017498 0.000003259 0.000010881 7 1 0.000010222 -0.000006057 0.000004876 8 1 0.000002681 0.000004992 0.000012007 9 6 0.000001677 0.000003036 -0.000005326 10 1 0.000001530 0.000000793 0.000009989 11 1 0.000002835 -0.000001296 0.000005414 12 1 0.000003028 0.000001774 0.000004119 13 6 -0.000019770 0.000006730 0.000019679 14 1 0.000003292 -0.000011364 -0.000001531 15 1 -0.000002348 -0.000006379 0.000001058 16 6 -0.000001889 -0.000005254 -0.000004499 17 1 0.000005775 -0.000006507 0.000011127 18 1 0.000000882 -0.000011064 0.000002774 19 1 0.000000698 -0.000009240 0.000003804 20 8 0.000040332 -0.000033871 -0.000002332 21 6 -0.000022358 0.000017683 0.000008917 22 1 0.000004487 -0.000005563 -0.000002518 23 1 -0.000006015 -0.000005260 -0.000007210 24 6 -0.000000732 0.000012059 -0.000002901 25 1 -0.000000083 -0.000004495 0.000002744 26 1 -0.000001790 0.000001413 -0.000010439 27 6 -0.000010848 -0.000014810 -0.000023079 28 1 -0.000003525 -0.000001717 -0.000002505 29 1 0.000000314 -0.000003235 -0.000001528 30 1 -0.000000703 -0.000004647 -0.000002084 31 6 -0.000006396 0.000003172 -0.000005946 32 1 0.000000544 0.000007162 -0.000007908 33 1 0.000000574 0.000005547 -0.000005584 34 1 -0.000000538 0.000002372 -0.000005963 35 6 -0.000019486 0.000006709 -0.000021920 36 1 -0.000002282 0.000006792 0.000001425 37 1 0.000001615 0.000003443 0.000000464 38 1 0.000003635 0.000002373 -0.000007432 39 6 -0.000019412 -0.000023241 0.000009794 40 1 0.000006407 0.000018207 0.000006354 41 1 -0.000000556 0.000018919 0.000008933 42 1 0.000021057 0.000004396 0.000006158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047861 RMS 0.000011802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032711 RMS 0.000007243 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -2.41D-07 DEPred=-1.45D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 2.74D-02 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00229 0.00353 0.00472 0.00504 Eigenvalues --- 0.00512 0.00534 0.00570 0.00702 0.00790 Eigenvalues --- 0.00892 0.00946 0.01102 0.01333 0.01486 Eigenvalues --- 0.01590 0.01846 0.03434 0.03928 0.04279 Eigenvalues --- 0.04341 0.04508 0.04811 0.04856 0.05136 Eigenvalues --- 0.05337 0.05350 0.05399 0.05440 0.05495 Eigenvalues --- 0.05519 0.05545 0.05558 0.05679 0.05765 Eigenvalues --- 0.05809 0.05817 0.05866 0.05947 0.07214 Eigenvalues --- 0.08418 0.08879 0.09228 0.09486 0.09563 Eigenvalues --- 0.09704 0.09713 0.10440 0.10949 0.11190 Eigenvalues --- 0.12146 0.12510 0.12870 0.12944 0.13071 Eigenvalues --- 0.13571 0.14147 0.14666 0.15019 0.15856 Eigenvalues --- 0.15913 0.15950 0.15989 0.16005 0.16011 Eigenvalues --- 0.16016 0.16021 0.16025 0.16038 0.16046 Eigenvalues --- 0.16067 0.16107 0.16187 0.16227 0.16309 Eigenvalues --- 0.16638 0.17338 0.20058 0.21784 0.22057 Eigenvalues --- 0.22517 0.22830 0.23003 0.23572 0.24585 Eigenvalues --- 0.25414 0.30329 0.30459 0.30603 0.30979 Eigenvalues --- 0.34188 0.34207 0.34211 0.34255 0.34262 Eigenvalues --- 0.34269 0.34274 0.34302 0.34327 0.34359 Eigenvalues --- 0.34361 0.34373 0.34394 0.34412 0.34437 Eigenvalues --- 0.34449 0.34504 0.34527 0.34629 0.34875 Eigenvalues --- 0.36115 0.36344 0.36739 0.37055 0.37223 Eigenvalues --- 0.37236 0.37317 0.37462 0.38203 0.41770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.79586059D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.68240 -2.00018 -0.99807 2.48795 -1.17210 Iteration 1 RMS(Cart)= 0.00478677 RMS(Int)= 0.00001476 Iteration 2 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41832 0.00000 -0.00024 -0.00004 -0.00028 4.41805 R2 4.41628 0.00000 -0.00011 -0.00002 -0.00013 4.41616 R3 3.84305 -0.00002 -0.00019 0.00006 -0.00014 3.84292 R4 3.81692 -0.00002 -0.00051 0.00000 -0.00051 3.81641 R5 5.57287 0.00001 0.00166 0.00017 0.00183 5.57470 R6 5.62789 -0.00001 -0.00008 -0.00018 -0.00027 5.62762 R7 4.03612 0.00000 -0.00004 -0.00001 -0.00006 4.03606 R8 3.99061 0.00000 0.00006 -0.00002 0.00005 3.99066 R9 2.76634 0.00001 0.00008 0.00001 0.00009 2.76643 R10 2.75182 0.00000 -0.00004 0.00004 0.00000 2.75182 R11 2.06680 0.00000 -0.00001 0.00000 -0.00001 2.06679 R12 2.06270 0.00000 0.00001 0.00000 0.00000 2.06271 R13 2.86938 0.00000 -0.00003 0.00001 -0.00002 2.86936 R14 2.06880 0.00000 -0.00001 0.00000 -0.00001 2.06879 R15 2.06875 0.00000 0.00001 0.00000 0.00001 2.06876 R16 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R17 2.06927 0.00000 0.00000 0.00000 0.00000 2.06926 R18 2.06672 0.00000 0.00000 0.00000 0.00000 2.06671 R19 2.87393 0.00001 0.00004 -0.00001 0.00003 2.87396 R20 2.06704 0.00000 0.00000 0.00000 0.00000 2.06704 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R22 2.06646 0.00000 0.00001 -0.00001 0.00000 2.06646 R23 2.75396 0.00002 -0.00003 -0.00004 -0.00007 2.75389 R24 2.77229 0.00001 0.00004 -0.00001 0.00003 2.77232 R25 2.06785 0.00000 -0.00001 0.00000 0.00000 2.06784 R26 2.06847 0.00000 0.00004 0.00001 0.00005 2.06852 R27 2.87347 0.00000 -0.00004 0.00000 -0.00004 2.87343 R28 2.06105 0.00000 -0.00003 0.00000 -0.00003 2.06101 R29 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R30 2.86864 0.00000 -0.00007 -0.00001 -0.00008 2.86856 R31 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R32 2.06715 0.00000 -0.00002 0.00001 -0.00001 2.06713 R33 2.06888 0.00000 0.00003 0.00000 0.00003 2.06891 R34 2.06973 0.00000 -0.00001 0.00000 -0.00001 2.06972 R35 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 R36 2.06626 0.00000 0.00002 0.00000 0.00002 2.06628 R37 2.08062 0.00000 0.00000 0.00000 0.00000 2.08061 R38 2.07991 0.00000 0.00000 0.00001 0.00000 2.07991 R39 2.08137 -0.00001 0.00001 0.00001 0.00002 2.08139 R40 2.07845 0.00000 -0.00002 0.00001 -0.00001 2.07845 R41 2.07819 0.00000 0.00000 0.00001 0.00001 2.07820 R42 2.07723 -0.00001 -0.00005 0.00001 -0.00004 2.07718 A1 1.91549 0.00001 0.00072 0.00010 0.00082 1.91631 A2 1.98728 -0.00001 0.00012 -0.00007 0.00005 1.98732 A3 1.89763 0.00000 -0.00066 -0.00004 -0.00070 1.89692 A4 1.83624 0.00001 0.00026 0.00003 0.00030 1.83653 A5 2.09211 -0.00002 -0.00081 -0.00014 -0.00095 2.09116 A6 1.73077 0.00001 0.00038 0.00011 0.00049 1.73126 A7 1.40232 0.00000 0.00013 0.00005 0.00018 1.40250 A8 1.63406 -0.00003 -0.00037 -0.00013 -0.00051 1.63355 A9 1.90420 0.00003 -0.00053 0.00027 -0.00026 1.90395 A10 1.62365 -0.00001 0.00068 0.00003 0.00071 1.62436 A11 1.91010 0.00000 -0.00128 -0.00011 -0.00140 1.90870 A12 2.61892 0.00001 0.00101 -0.00005 0.00096 2.61988 A13 1.40574 0.00000 -0.00010 -0.00004 -0.00014 1.40560 A14 1.39508 0.00000 0.00023 0.00003 0.00026 1.39534 A15 2.11928 -0.00001 -0.00010 -0.00004 -0.00014 2.11914 A16 2.12005 0.00002 0.00021 0.00007 0.00028 2.12032 A17 2.01043 -0.00002 -0.00011 -0.00001 -0.00012 2.01031 A18 1.88385 -0.00001 -0.00008 0.00004 -0.00004 1.88381 A19 1.84194 0.00000 0.00001 -0.00001 0.00001 1.84195 A20 1.94076 0.00001 -0.00002 0.00003 0.00000 1.94076 A21 1.89701 0.00000 0.00000 -0.00001 -0.00001 1.89700 A22 1.95951 0.00000 0.00006 -0.00002 0.00004 1.95955 A23 1.93608 -0.00001 0.00001 -0.00003 -0.00001 1.93607 A24 1.95717 0.00001 0.00005 -0.00002 0.00003 1.95720 A25 1.90803 -0.00001 -0.00005 0.00003 -0.00002 1.90801 A26 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A27 1.88163 0.00000 0.00001 -0.00001 0.00000 1.88163 A28 1.90353 0.00000 0.00002 -0.00001 0.00001 1.90354 A29 1.88267 0.00000 -0.00003 0.00001 -0.00002 1.88265 A30 1.88334 0.00000 -0.00002 0.00001 -0.00001 1.88333 A31 1.83368 0.00000 0.00008 0.00000 0.00008 1.83376 A32 1.96121 -0.00001 0.00001 0.00001 0.00002 1.96123 A33 1.88090 0.00000 0.00002 -0.00003 0.00000 1.88090 A34 1.95706 0.00000 -0.00001 -0.00002 -0.00002 1.95704 A35 1.94147 0.00000 -0.00008 0.00003 -0.00005 1.94142 A36 1.95077 -0.00001 0.00004 -0.00004 0.00000 1.95077 A37 1.90668 0.00000 0.00000 0.00001 0.00001 1.90670 A38 1.93672 0.00000 -0.00006 0.00003 -0.00003 1.93669 A39 1.87930 0.00000 0.00004 -0.00001 0.00002 1.87933 A40 1.89238 0.00000 0.00003 -0.00002 0.00001 1.89239 A41 1.89637 0.00000 -0.00005 0.00003 -0.00002 1.89635 A42 2.11517 -0.00002 0.00072 0.00010 0.00083 2.11600 A43 2.11046 0.00002 0.00016 0.00002 0.00018 2.11065 A44 2.01031 0.00000 -0.00006 0.00005 -0.00001 2.01030 A45 1.83543 0.00000 0.00010 0.00001 0.00011 1.83555 A46 1.88077 0.00000 -0.00006 0.00002 -0.00003 1.88074 A47 1.96213 0.00000 -0.00033 -0.00003 -0.00036 1.96177 A48 1.87955 0.00000 0.00007 0.00000 0.00007 1.87962 A49 1.94290 0.00000 0.00006 -0.00003 0.00003 1.94293 A50 1.95681 0.00000 0.00016 0.00002 0.00018 1.95700 A51 1.84060 0.00000 0.00037 0.00006 0.00044 1.84104 A52 1.88314 0.00000 -0.00019 -0.00001 -0.00020 1.88294 A53 1.93880 0.00000 -0.00050 -0.00006 -0.00057 1.93823 A54 1.88470 0.00000 0.00014 -0.00001 0.00013 1.88483 A55 1.94617 0.00000 0.00019 0.00000 0.00019 1.94635 A56 1.96479 0.00000 0.00001 0.00002 0.00003 1.96483 A57 1.90561 0.00000 0.00025 0.00006 0.00031 1.90592 A58 1.93262 0.00000 -0.00028 -0.00005 -0.00033 1.93229 A59 1.96045 -0.00001 -0.00041 -0.00004 -0.00045 1.95999 A60 1.88197 0.00000 0.00006 -0.00002 0.00004 1.88201 A61 1.88004 0.00000 0.00019 0.00003 0.00022 1.88026 A62 1.90082 0.00000 0.00022 0.00002 0.00024 1.90107 A63 1.90536 0.00000 0.00021 0.00002 0.00023 1.90559 A64 1.93955 0.00000 -0.00014 -0.00004 -0.00019 1.93936 A65 1.95058 0.00000 -0.00014 0.00000 -0.00014 1.95044 A66 1.89419 0.00000 0.00009 0.00000 0.00009 1.89428 A67 1.88406 0.00000 0.00005 0.00000 0.00005 1.88411 A68 1.88849 0.00000 -0.00005 0.00001 -0.00004 1.88845 A69 1.91880 0.00000 0.00030 0.00012 0.00043 1.91923 A70 1.97758 0.00000 0.00002 -0.00002 0.00000 1.97758 A71 2.02551 0.00000 -0.00038 -0.00006 -0.00045 2.02507 A72 1.84395 0.00000 -0.00008 -0.00001 -0.00009 1.84386 A73 1.82581 0.00000 0.00004 -0.00001 0.00003 1.82584 A74 1.85775 0.00000 0.00012 -0.00002 0.00010 1.85785 A75 1.96474 -0.00002 -0.00004 0.00007 0.00003 1.96477 A76 1.96912 -0.00002 -0.00041 -0.00008 -0.00048 1.96863 A77 1.96662 0.00003 0.00022 0.00008 0.00030 1.96692 A78 1.85217 0.00001 0.00005 -0.00003 0.00002 1.85219 A79 1.85011 0.00000 0.00011 -0.00003 0.00009 1.85020 A80 1.85144 0.00000 0.00010 -0.00003 0.00007 1.85151 D1 -0.46862 0.00001 0.00132 0.00021 0.00153 -0.46709 D2 -2.52147 0.00000 0.00042 0.00014 0.00056 -2.52091 D3 1.85051 -0.00001 0.00029 0.00007 0.00036 1.85087 D4 0.46460 -0.00001 -0.00118 -0.00018 -0.00136 0.46324 D5 2.60944 -0.00001 -0.00048 -0.00018 -0.00067 2.60877 D6 -1.74913 0.00000 -0.00023 -0.00009 -0.00032 -1.74945 D7 1.84104 0.00000 0.00182 0.00009 0.00191 1.84295 D8 -1.01242 0.00000 0.00184 0.00002 0.00186 -1.01056 D9 -0.25701 -0.00001 0.00069 -0.00002 0.00067 -0.25634 D10 -3.11046 -0.00001 0.00071 -0.00009 0.00062 -3.10984 D11 -2.43022 0.00000 0.00132 0.00007 0.00139 -2.42883 D12 0.99952 0.00001 0.00134 0.00000 0.00134 1.00085 D13 -3.08133 -0.00001 -0.00225 -0.00027 -0.00252 -3.08385 D14 -0.28076 0.00000 0.00063 0.00035 0.00098 -0.27978 D15 -0.85935 -0.00001 -0.00255 -0.00029 -0.00284 -0.86219 D16 1.94121 -0.00001 0.00033 0.00034 0.00066 1.94188 D17 1.12198 0.00000 -0.00231 -0.00023 -0.00254 1.11943 D18 -2.36064 0.00000 0.00057 0.00039 0.00096 -2.35968 D19 0.34518 -0.00001 -0.00104 -0.00015 -0.00120 0.34398 D20 -1.26855 0.00000 -0.00180 -0.00021 -0.00201 -1.27056 D21 2.21897 0.00000 -0.00233 -0.00028 -0.00260 2.21636 D22 -0.34601 0.00001 0.00108 0.00016 0.00124 -0.34477 D23 1.28004 -0.00003 0.00059 0.00002 0.00061 1.28065 D24 -2.21312 -0.00002 0.00151 -0.00015 0.00136 -2.21177 D25 -3.08039 0.00000 0.00297 -0.00003 0.00294 -3.07745 D26 -1.02171 0.00000 0.00309 0.00003 0.00312 -1.01859 D27 1.13584 0.00000 0.00295 -0.00007 0.00288 1.13873 D28 1.79766 -0.00001 0.00282 -0.00008 0.00275 1.80040 D29 -2.42685 0.00000 0.00294 -0.00002 0.00292 -2.42392 D30 -0.26930 0.00000 0.00280 -0.00012 0.00269 -0.26661 D31 -0.63566 0.00000 0.00257 0.00028 0.00285 -0.63281 D32 1.42302 0.00000 0.00268 0.00034 0.00302 1.42604 D33 -2.70262 0.00000 0.00255 0.00024 0.00279 -2.69983 D34 1.35569 0.00000 0.00455 0.00099 0.00555 1.36124 D35 -2.83175 -0.00001 0.00429 0.00096 0.00524 -2.82650 D36 -0.73558 0.00000 0.00428 0.00092 0.00520 -0.73038 D37 2.86050 0.00002 0.00411 0.00110 0.00521 2.86571 D38 -1.32694 0.00000 0.00384 0.00106 0.00490 -1.32203 D39 0.76923 0.00001 0.00384 0.00103 0.00486 0.77409 D40 -1.04105 0.00001 0.00486 0.00074 0.00560 -1.03545 D41 1.05470 0.00000 0.00459 0.00071 0.00530 1.05999 D42 -3.13232 0.00000 0.00458 0.00067 0.00526 -3.12707 D43 -2.26698 0.00000 -0.00018 0.00002 -0.00016 -2.26714 D44 -0.24105 0.00000 -0.00020 0.00002 -0.00018 -0.24123 D45 1.85968 0.00000 -0.00019 0.00000 -0.00019 1.85949 D46 0.60346 0.00001 -0.00015 0.00010 -0.00005 0.60341 D47 2.62939 0.00001 -0.00017 0.00010 -0.00007 2.62932 D48 -1.55306 0.00000 -0.00016 0.00008 -0.00008 -1.55314 D49 -2.69237 -0.00001 0.00000 -0.00013 -0.00013 -2.69250 D50 -0.68916 0.00000 0.00006 -0.00016 -0.00010 -0.68926 D51 1.42429 0.00000 0.00002 -0.00012 -0.00011 1.42419 D52 0.72050 -0.00001 0.00002 -0.00019 -0.00017 0.72033 D53 2.72372 0.00000 0.00007 -0.00022 -0.00014 2.72358 D54 -1.44602 0.00000 0.00004 -0.00018 -0.00015 -1.44617 D55 1.04646 0.00000 -0.00018 -0.00001 -0.00019 1.04627 D56 3.13227 0.00000 -0.00017 -0.00002 -0.00019 3.13209 D57 -1.08137 0.00000 -0.00024 0.00001 -0.00023 -1.08160 D58 -1.06624 0.00000 -0.00011 -0.00007 -0.00018 -1.06642 D59 1.01957 0.00000 -0.00010 -0.00008 -0.00017 1.01940 D60 3.08911 0.00000 -0.00017 -0.00004 -0.00021 3.08890 D61 3.09063 0.00000 -0.00017 -0.00002 -0.00019 3.09044 D62 -1.10675 0.00000 -0.00015 -0.00003 -0.00018 -1.10693 D63 0.96279 0.00000 -0.00023 0.00001 -0.00022 0.96257 D64 1.10060 0.00000 0.00010 -0.00011 -0.00001 1.10059 D65 -3.10458 0.00000 0.00017 -0.00015 0.00003 -3.10455 D66 -1.01413 0.00000 0.00007 -0.00008 -0.00001 -1.01414 D67 -1.02446 0.00000 0.00013 -0.00012 0.00000 -1.02445 D68 1.05355 0.00000 0.00020 -0.00016 0.00004 1.05359 D69 -3.13919 0.00000 0.00010 -0.00009 0.00001 -3.13918 D70 -3.13218 0.00000 0.00015 -0.00009 0.00006 -3.13212 D71 -1.05417 0.00000 0.00023 -0.00013 0.00010 -1.05407 D72 1.03627 0.00000 0.00013 -0.00006 0.00007 1.03634 D73 -0.77487 0.00001 0.00194 0.00058 0.00251 -0.77235 D74 -2.77623 0.00001 0.00183 0.00057 0.00240 -2.77384 D75 1.34197 0.00001 0.00188 0.00054 0.00243 1.34440 D76 2.68935 0.00000 -0.00082 -0.00001 -0.00083 2.68852 D77 0.68798 0.00000 -0.00093 -0.00002 -0.00094 0.68704 D78 -1.47700 0.00000 -0.00087 -0.00004 -0.00091 -1.47791 D79 -0.16510 0.00000 -0.00894 -0.00151 -0.01045 -0.17555 D80 -2.17591 0.00000 -0.00920 -0.00153 -0.01072 -2.18664 D81 1.94589 0.00000 -0.00876 -0.00150 -0.01027 1.93562 D82 2.65482 0.00000 -0.00608 -0.00091 -0.00699 2.64783 D83 0.64400 0.00000 -0.00634 -0.00093 -0.00727 0.63674 D84 -1.51738 0.00000 -0.00591 -0.00090 -0.00681 -1.52419 D85 -3.12632 0.00000 -0.00033 0.00011 -0.00023 -3.12654 D86 -1.03766 0.00000 -0.00018 0.00010 -0.00008 -1.03775 D87 1.07393 0.00000 -0.00045 0.00009 -0.00036 1.07358 D88 -1.07214 0.00000 -0.00039 0.00009 -0.00029 -1.07243 D89 1.01651 0.00000 -0.00024 0.00008 -0.00015 1.01636 D90 3.12811 0.00000 -0.00050 0.00007 -0.00042 3.12769 D91 1.03468 0.00000 -0.00014 0.00008 -0.00006 1.03462 D92 3.12333 0.00000 0.00001 0.00007 0.00009 3.12341 D93 -1.04826 0.00000 -0.00025 0.00006 -0.00019 -1.04845 D94 3.14109 0.00000 -0.00187 -0.00001 -0.00188 3.13920 D95 -1.07259 0.00000 -0.00181 -0.00003 -0.00184 -1.07442 D96 1.05682 0.00000 -0.00201 -0.00007 -0.00208 1.05474 D97 -1.09445 0.00000 -0.00161 0.00003 -0.00159 -1.09603 D98 0.97507 0.00000 -0.00155 0.00001 -0.00154 0.97353 D99 3.10447 0.00000 -0.00175 -0.00003 -0.00178 3.10269 D100 1.02700 0.00000 -0.00128 0.00003 -0.00125 1.02575 D101 3.09651 0.00000 -0.00122 0.00001 -0.00120 3.09531 D102 -1.05727 0.00000 -0.00142 -0.00002 -0.00145 -1.05872 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.026672 0.001800 NO RMS Displacement 0.004788 0.001200 NO Predicted change in Energy=-3.798002D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.624225 -0.359721 -0.019850 2 12 0 2.681870 -1.156201 0.559342 3 17 0 0.793777 -1.139420 -1.707230 4 17 0 0.106832 -1.147696 2.055214 5 8 0 -2.543321 -1.009991 -0.192131 6 6 0 -3.079488 -2.047865 0.690162 7 1 0 -3.555118 -2.808754 0.064861 8 1 0 -2.211331 -2.491309 1.181198 9 6 0 -4.038077 -1.459795 1.710364 10 1 0 -4.891566 -0.964098 1.236726 11 1 0 -4.427097 -2.261633 2.346114 12 1 0 -3.520500 -0.742834 2.353615 13 6 0 -3.331889 -0.744587 -1.387220 14 1 0 -4.389031 -0.753464 -1.101888 15 1 0 -3.073096 0.277628 -1.677375 16 6 0 -3.032766 -1.727848 -2.508227 17 1 0 -3.297362 -2.752264 -2.230688 18 1 0 -3.622920 -1.459458 -3.390837 19 1 0 -1.972804 -1.705138 -2.776106 20 8 0 -0.928005 1.618142 -0.292586 21 6 0 -1.717785 2.398655 0.651216 22 1 0 -2.597592 1.784222 0.865238 23 1 0 -2.059830 3.300895 0.134350 24 6 0 -0.052751 2.401321 -1.171671 25 1 0 0.782576 1.742775 -1.412587 26 1 0 0.336862 3.243273 -0.593811 27 6 0 -0.790931 2.844441 -2.421864 28 1 0 -0.112288 3.426834 -3.053306 29 1 0 -1.126550 1.978769 -3.000262 30 1 0 -1.655988 3.474908 -2.192033 31 6 0 -0.947916 2.723422 1.921611 32 1 0 -1.593077 3.295266 2.597132 33 1 0 -0.630151 1.810957 2.433898 34 1 0 -0.059231 3.325720 1.714096 35 6 0 2.850139 0.972368 0.609267 36 1 0 3.587827 1.273416 1.369146 37 1 0 3.207421 1.403308 -0.338392 38 1 0 1.934800 1.523403 0.876939 39 6 0 3.569555 -3.066824 0.704564 40 1 0 4.364988 -3.220448 -0.039339 41 1 0 4.030290 -3.249061 1.686365 42 1 0 2.848723 -3.882216 0.550383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.449654 0.000000 3 Cl 2.337929 2.950004 0.000000 4 Cl 2.336930 2.978007 3.824650 0.000000 5 O 2.033583 5.280977 3.667220 3.477475 0.000000 6 C 3.063048 5.831417 4.644883 3.581383 1.463933 7 H 3.820349 6.471125 4.983961 4.486702 2.079742 8 H 2.916349 5.110053 4.381928 2.818348 2.047084 9 C 3.982234 6.824567 5.927006 4.170923 2.460916 10 H 4.489371 7.606095 6.404743 5.068295 2.749180 11 H 4.865890 7.412958 6.704214 4.677819 3.399692 12 H 3.764109 6.469906 5.938074 3.662034 2.739904 13 C 3.057658 6.334338 4.156852 4.882383 1.456200 14 H 3.936954 7.274581 5.232294 5.507767 2.073671 15 H 3.024991 6.338644 4.118449 5.106439 2.035823 16 C 3.723556 6.511055 3.953514 5.569439 2.473698 17 H 4.213992 6.788439 4.428622 5.703695 2.785644 18 H 4.643829 7.446225 4.737528 6.608156 3.405771 19 H 3.350487 5.752611 3.019355 5.289356 2.735991 20 O 2.019557 4.631842 3.545406 3.772653 3.086490 21 C 3.042177 5.657067 4.938440 4.228125 3.607162 22 H 3.045332 6.050817 5.163977 4.162462 2.988076 23 H 3.935079 6.521506 5.590249 5.307928 4.350183 24 C 3.045755 4.809420 3.679712 4.799351 4.335838 25 H 2.887784 3.987466 2.897239 4.564767 4.486516 26 H 3.772889 5.117050 4.544940 5.133309 5.152384 27 C 4.008007 6.078904 4.346626 6.065259 4.785314 28 H 4.878723 6.470144 4.845984 6.860854 5.812200 29 H 3.821482 6.082999 3.883644 6.070737 4.338839 30 H 4.526289 6.916231 5.246752 6.520361 4.990119 31 C 3.657843 5.484761 5.578847 4.014461 4.577292 32 H 4.598499 6.499486 6.625032 4.787825 5.217105 33 H 3.276088 4.825709 5.280269 3.072486 4.302789 34 H 4.111966 5.379100 5.689515 4.489475 5.348158 35 C 3.773785 2.135793 3.748924 3.756483 5.801844 36 H 4.726291 2.716538 4.805474 4.295323 6.726255 37 H 4.229805 2.762827 3.763624 4.674465 6.238304 38 H 3.301362 2.799868 3.882073 3.444498 5.254956 39 C 5.043905 2.111766 4.151696 4.183032 6.511672 40 H 5.751208 2.729912 4.457139 5.178354 7.254943 41 H 5.737941 2.732852 5.142187 4.466017 7.194063 42 H 4.979409 2.731132 4.103967 4.154526 6.154279 6 7 8 9 10 6 C 0.000000 7 H 1.093699 0.000000 8 H 1.091538 1.775596 0.000000 9 C 1.518398 2.181884 2.163571 0.000000 10 H 2.181034 2.561662 3.085306 1.094756 0.000000 11 H 2.145676 2.502759 2.513841 1.094741 1.769200 12 H 2.159786 3.083443 2.479043 1.093478 1.782196 13 C 2.465312 2.533606 3.302039 3.256571 3.060371 14 H 2.569402 2.506179 3.602078 2.920759 2.401255 15 H 3.318613 3.576798 4.071989 3.927672 3.652492 16 C 3.214699 2.839365 3.856098 4.344999 4.250074 17 H 3.012477 2.310666 3.590060 4.213197 4.214497 18 H 4.158858 3.710397 4.894978 5.118067 4.823814 19 H 3.654754 3.434061 4.041684 4.945094 5.017083 20 O 4.362830 5.160126 4.550446 4.812282 4.971576 21 C 4.650516 5.553082 4.943301 4.625278 4.660882 22 H 3.866234 4.759504 4.304555 3.648682 3.599108 23 H 5.473378 6.290351 5.887994 5.390867 5.236805 24 C 5.694104 6.398474 5.842370 6.252773 6.367146 25 H 5.805691 6.458704 5.798161 6.576320 6.822163 26 H 6.427767 7.225538 6.521456 6.824088 6.956242 27 C 6.233527 6.766325 6.593165 6.793064 6.686214 28 H 7.265684 7.775513 7.573733 7.872962 7.779856 29 H 5.800602 6.181690 6.216346 6.518490 6.386539 30 H 6.390182 6.941518 6.876252 6.727135 6.475347 31 C 5.368915 6.391400 5.416443 5.205097 5.442357 32 H 5.864725 6.893552 5.989287 5.419870 5.556340 33 H 4.891868 5.958984 4.751724 4.778628 5.224348 34 H 6.248665 7.250722 6.225219 6.223535 6.479342 35 C 6.654985 7.457920 6.159760 7.387514 8.004849 36 H 7.479640 8.329882 6.916554 8.108100 8.770639 37 H 7.245257 7.977218 6.843981 8.055558 8.583659 38 H 6.158889 7.040330 5.779350 6.728249 7.274364 39 C 6.726682 7.157987 5.828983 7.840296 8.734713 40 H 7.571482 7.931483 6.728249 8.762013 9.612661 41 H 7.279026 7.769270 6.307711 8.264418 9.220777 42 H 6.207098 6.511316 5.285518 7.392003 8.300515 11 12 13 14 15 11 H 0.000000 12 H 1.768821 0.000000 13 C 4.175966 3.745588 0.000000 14 H 3.763608 3.562999 1.095008 0.000000 15 H 4.946679 4.182152 1.093657 1.768056 0.000000 16 C 5.078752 4.984541 1.520833 2.183270 2.171146 17 H 4.739635 5.010333 2.177934 2.541876 3.088154 18 H 5.848316 5.789885 2.147142 2.514884 2.501145 19 H 5.707046 5.443843 2.167665 3.089796 2.519764 20 O 5.853122 4.392905 3.543920 4.272960 2.883754 21 C 5.650782 4.002112 4.079280 4.488295 3.428989 22 H 4.680707 3.074578 3.465203 3.676777 2.993461 23 H 6.437202 4.838433 4.505467 4.836454 3.667315 24 C 7.297455 5.859917 4.549280 5.362916 3.726700 25 H 7.569928 6.235302 4.807956 5.750936 4.133156 26 H 7.851271 6.281370 5.476520 6.210163 4.647255 27 C 7.875742 6.566908 4.517530 5.256765 3.514409 28 H 8.951535 7.631307 5.526521 6.290744 4.536196 29 H 7.580129 6.465456 3.857731 4.659689 2.903955 30 H 7.821875 6.475234 4.610911 5.151414 3.534921 31 C 6.093905 4.338173 5.353390 5.750788 4.842624 32 H 6.242900 4.481128 5.934555 6.155674 5.437648 33 H 5.568706 3.857772 5.332086 5.762571 5.022116 34 H 7.120127 5.379823 6.074196 6.581541 5.465924 35 C 8.150679 6.824200 6.719477 7.636238 6.387183 36 H 8.814195 7.454043 7.717018 8.593283 7.391940 37 H 8.883931 7.557628 6.962477 7.933516 6.519581 38 H 7.547099 6.089063 6.165080 7.006477 5.758081 39 C 8.203015 7.641281 7.576165 8.482570 7.809213 40 H 9.160266 8.604982 8.196865 9.156849 8.381217 41 H 8.540355 7.983785 8.361878 9.213432 8.614544 42 H 7.667366 7.326279 7.197152 8.056313 7.571998 16 17 18 19 20 16 C 0.000000 17 H 1.093831 0.000000 18 H 1.095132 1.767280 0.000000 19 H 1.093523 1.774375 1.777958 0.000000 20 O 4.531527 5.335779 5.131603 4.278278 0.000000 21 C 5.360904 6.110025 5.903624 5.352821 1.457297 22 H 4.889200 5.536618 5.448572 5.081867 2.038544 23 H 5.763512 6.615559 6.126268 5.791260 2.072428 24 C 5.264685 6.181299 5.707576 4.808724 1.467048 25 H 5.272807 6.125403 5.794495 4.619460 2.048420 26 H 6.303288 7.199543 6.754178 5.880795 2.081268 27 C 5.093046 6.135296 5.242387 4.713914 2.460980 28 H 5.949542 7.000189 6.026136 5.465849 3.399756 29 H 4.196995 5.261876 4.266827 3.786497 2.738792 30 H 5.391119 6.439974 5.445541 5.222489 2.754167 31 C 6.616939 7.262550 7.271468 6.536902 2.474815 32 H 7.305414 7.923702 7.910970 7.349824 3.406690 33 H 6.536077 7.049494 7.319824 6.427269 2.749475 34 H 7.225544 7.936543 7.852271 7.009509 2.774412 35 C 7.184603 7.728519 7.988436 6.472292 3.937606 36 H 8.238560 8.750470 9.062059 7.548213 4.824202 37 H 7.311106 7.947438 8.010394 6.514570 4.141256 38 H 6.834230 7.437351 7.615749 6.248006 3.093932 39 C 7.463614 7.474570 8.431348 6.684833 6.570484 40 H 7.940406 7.983284 8.839701 7.067791 7.175784 41 H 8.354367 8.323737 9.356938 7.637701 7.224306 42 H 6.970532 6.839994 7.955196 6.249186 6.725193 21 22 23 24 25 21 C 0.000000 22 H 1.094256 0.000000 23 H 1.094615 1.767394 0.000000 24 C 2.468858 3.317533 2.557985 0.000000 25 H 3.307759 4.076242 3.591660 1.090640 0.000000 26 H 2.546575 3.587294 2.505529 1.092979 1.766508 27 C 3.240618 3.897837 2.890101 1.517975 2.169846 28 H 4.166324 4.922388 3.737638 2.143776 2.515710 29 H 3.722789 4.140520 3.527722 2.162254 2.494227 30 H 3.040757 3.618279 2.367578 2.182681 3.091021 31 C 1.520551 2.172431 2.182689 3.236273 3.882416 32 H 2.146172 2.508339 2.506628 4.168407 4.912413 33 H 2.169399 2.516393 3.090602 3.698925 4.098280 34 H 2.177146 3.088698 2.549237 3.030216 3.604234 35 C 4.785602 5.513838 5.454849 3.693293 2.992697 36 H 5.470932 6.226898 6.126289 4.580581 3.978413 37 H 5.121298 5.940707 5.618564 3.509859 2.673763 38 H 3.762764 4.539906 4.434860 2.986286 2.572484 39 C 7.604622 7.848068 8.518389 6.822167 5.948262 40 H 8.309712 8.622210 9.156220 7.238984 6.273203 41 H 8.124567 8.362835 9.077457 7.534348 6.713388 42 H 7.766113 7.865749 8.709998 7.132101 6.305771 26 27 28 29 30 26 H 0.000000 27 C 2.184665 0.000000 28 H 2.506900 1.094741 0.000000 29 H 3.087322 1.093880 1.768738 0.000000 30 H 2.565038 1.094821 1.768365 1.781003 0.000000 31 C 2.871977 4.347996 5.093414 4.981090 4.241246 32 H 3.729543 5.102647 5.842731 5.769024 4.792946 33 H 3.486211 4.967129 5.743575 5.459366 5.021983 34 H 2.343101 4.227668 4.768770 5.017831 4.222527 35 C 3.594575 5.094095 5.311763 5.464028 5.866444 36 H 4.278120 6.001116 6.155172 6.466421 6.710153 37 H 3.419184 4.733344 4.741929 5.118595 5.601809 38 H 2.770283 4.478488 4.822909 4.961040 5.110843 39 C 7.207871 7.983198 8.357342 7.825417 8.859505 40 H 7.636291 8.309201 8.562498 8.121325 9.258188 41 H 7.809674 8.789339 9.175675 8.711353 9.622239 42 H 7.641415 8.205441 8.670432 7.922185 9.052101 31 32 33 34 35 31 C 0.000000 32 H 1.095247 0.000000 33 H 1.093620 1.776807 0.000000 34 H 1.093428 1.770130 1.771601 0.000000 35 C 4.383339 5.393481 4.018075 3.901712 0.000000 36 H 4.793819 5.695401 4.383376 4.199045 1.101013 37 H 4.910921 5.936463 4.751708 4.310382 1.100644 38 H 3.292633 4.306330 3.014263 2.815198 1.101424 39 C 7.444172 8.408969 6.664898 7.419694 4.103866 40 H 8.209864 9.214339 7.508885 8.093243 4.505016 41 H 7.778716 8.676403 6.919703 7.742913 4.513686 42 H 7.741395 8.685334 6.932706 7.859057 4.854941 36 37 38 39 40 36 H 0.000000 37 H 1.754213 0.000000 38 H 1.742773 1.763808 0.000000 39 C 4.390864 4.604452 4.875687 0.000000 40 H 4.773115 4.775826 5.408281 1.099866 0.000000 41 H 4.555129 5.140164 5.274719 1.099736 1.758094 42 H 5.272304 5.371718 5.492050 1.099197 1.756351 41 42 41 H 0.000000 42 H 1.757111 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3384823 0.2545907 0.2227837 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.2316726897 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8788 LenP2D= 23794. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.11D-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= 0.000458 0.001565 -0.000396 Rot= 1.000000 -0.000132 -0.000079 -0.000029 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973227885 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= 8788 LenP2D= 23794. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000041275 0.000002672 0.000020410 2 12 0.000007914 -0.000024583 0.000004944 3 17 -0.000013846 0.000008059 -0.000007809 4 17 0.000014436 0.000019160 0.000000430 5 8 0.000027523 -0.000021965 -0.000002522 6 6 -0.000004001 0.000011493 0.000000834 7 1 0.000007254 -0.000005942 0.000005493 8 1 0.000003920 0.000004572 0.000010354 9 6 0.000000729 -0.000000531 0.000001403 10 1 0.000000362 0.000001007 0.000008203 11 1 0.000003007 0.000001041 0.000004486 12 1 0.000001564 0.000004109 0.000003256 13 6 -0.000017396 0.000005836 0.000001455 14 1 0.000002703 -0.000008922 0.000000426 15 1 -0.000001898 -0.000004886 0.000003843 16 6 0.000004625 -0.000002166 0.000001649 17 1 0.000003593 -0.000007849 0.000010710 18 1 -0.000001612 -0.000011297 0.000005424 19 1 -0.000000349 -0.000010079 0.000004844 20 8 0.000041880 0.000005045 -0.000007448 21 6 -0.000009420 -0.000006712 -0.000007593 22 1 0.000000314 -0.000002731 -0.000000365 23 1 -0.000006668 -0.000002283 -0.000008169 24 6 -0.000006183 0.000000760 -0.000003385 25 1 0.000001114 -0.000001521 -0.000000141 26 1 -0.000004506 0.000000816 -0.000007728 27 6 -0.000006863 -0.000007567 -0.000009973 28 1 -0.000003774 -0.000005725 -0.000006722 29 1 -0.000001573 -0.000005895 -0.000002855 30 1 -0.000002623 -0.000004126 -0.000005864 31 6 -0.000001553 0.000005531 -0.000006070 32 1 -0.000001244 0.000005640 -0.000007191 33 1 -0.000000583 0.000005105 -0.000005287 34 1 -0.000002201 0.000004822 -0.000005959 35 6 -0.000017175 -0.000000553 -0.000016324 36 1 -0.000003434 0.000006005 0.000001932 37 1 0.000003701 0.000005899 -0.000000446 38 1 0.000001421 0.000008399 -0.000009753 39 6 0.000000617 0.000008787 0.000015998 40 1 0.000007334 0.000009868 0.000005770 41 1 0.000002194 0.000007312 0.000005366 42 1 0.000011969 0.000003391 0.000004376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041880 RMS 0.000009359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026783 RMS 0.000005908 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.79D-07 DEPred=-3.80D-09 R= 7.34D+01 Trust test= 7.34D+01 RLast= 3.02D-02 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00219 0.00352 0.00447 0.00495 Eigenvalues --- 0.00512 0.00526 0.00557 0.00713 0.00784 Eigenvalues --- 0.00890 0.00946 0.01089 0.01322 0.01520 Eigenvalues --- 0.01579 0.01803 0.03093 0.03965 0.04292 Eigenvalues --- 0.04378 0.04464 0.04792 0.04876 0.05048 Eigenvalues --- 0.05327 0.05349 0.05395 0.05445 0.05498 Eigenvalues --- 0.05518 0.05537 0.05550 0.05632 0.05765 Eigenvalues --- 0.05803 0.05816 0.05864 0.05923 0.07266 Eigenvalues --- 0.08554 0.08859 0.09185 0.09474 0.09566 Eigenvalues --- 0.09681 0.09716 0.10438 0.10850 0.11140 Eigenvalues --- 0.11730 0.12440 0.12857 0.12950 0.13041 Eigenvalues --- 0.13174 0.13850 0.14662 0.15032 0.15903 Eigenvalues --- 0.15913 0.15962 0.15969 0.15993 0.16007 Eigenvalues --- 0.16015 0.16018 0.16028 0.16038 0.16047 Eigenvalues --- 0.16075 0.16120 0.16168 0.16190 0.16383 Eigenvalues --- 0.16589 0.16854 0.19101 0.21820 0.22025 Eigenvalues --- 0.22596 0.22806 0.23064 0.23203 0.24594 Eigenvalues --- 0.24879 0.30327 0.30444 0.30603 0.30954 Eigenvalues --- 0.34188 0.34193 0.34210 0.34252 0.34259 Eigenvalues --- 0.34269 0.34273 0.34296 0.34323 0.34359 Eigenvalues --- 0.34364 0.34373 0.34397 0.34407 0.34425 Eigenvalues --- 0.34438 0.34508 0.34532 0.34634 0.34873 Eigenvalues --- 0.36104 0.36541 0.36742 0.37024 0.37221 Eigenvalues --- 0.37235 0.37311 0.37408 0.38023 0.41703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.15855934D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.38767 -1.96751 -0.04951 1.05487 -0.42552 Iteration 1 RMS(Cart)= 0.00402874 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41805 0.00000 -0.00008 -0.00007 -0.00015 4.41789 R2 4.41616 -0.00001 -0.00007 -0.00003 -0.00010 4.41606 R3 3.84292 -0.00001 -0.00021 0.00001 -0.00020 3.84272 R4 3.81641 -0.00001 -0.00042 -0.00004 -0.00046 3.81595 R5 5.57470 0.00001 0.00113 0.00046 0.00159 5.57629 R6 5.62762 0.00000 -0.00043 -0.00003 -0.00046 5.62716 R7 4.03606 0.00000 -0.00004 0.00000 -0.00004 4.03602 R8 3.99066 0.00000 0.00002 0.00000 0.00002 3.99068 R9 2.76643 -0.00001 0.00006 -0.00003 0.00003 2.76646 R10 2.75182 0.00001 0.00003 0.00001 0.00004 2.75186 R11 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R12 2.06271 0.00000 0.00001 0.00000 0.00001 2.06272 R13 2.86936 0.00000 -0.00002 0.00001 -0.00001 2.86935 R14 2.06879 0.00000 -0.00001 0.00000 -0.00001 2.06878 R15 2.06876 0.00000 0.00001 -0.00001 0.00000 2.06876 R16 2.06637 0.00000 0.00000 0.00000 0.00001 2.06638 R17 2.06926 0.00000 -0.00002 0.00000 -0.00002 2.06925 R18 2.06671 0.00000 -0.00001 0.00000 -0.00001 2.06671 R19 2.87396 0.00000 0.00003 -0.00002 0.00001 2.87397 R20 2.06704 0.00000 0.00001 0.00000 0.00001 2.06705 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R22 2.06646 0.00000 -0.00001 0.00000 -0.00001 2.06645 R23 2.75389 0.00000 0.00000 -0.00009 -0.00008 2.75381 R24 2.77232 0.00000 0.00002 -0.00004 -0.00002 2.77230 R25 2.06784 0.00000 0.00000 0.00001 0.00001 2.06785 R26 2.06852 0.00000 0.00003 0.00002 0.00005 2.06857 R27 2.87343 0.00000 -0.00004 0.00000 -0.00003 2.87339 R28 2.06101 0.00000 -0.00002 -0.00001 -0.00003 2.06098 R29 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R30 2.86856 0.00000 -0.00005 -0.00002 -0.00007 2.86849 R31 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R32 2.06713 0.00000 -0.00002 0.00000 -0.00002 2.06712 R33 2.06891 0.00000 0.00002 0.00001 0.00003 2.06894 R34 2.06972 0.00000 -0.00001 0.00000 -0.00001 2.06971 R35 2.06664 0.00000 0.00000 0.00000 0.00000 2.06665 R36 2.06628 0.00000 0.00001 0.00000 0.00002 2.06630 R37 2.08061 0.00000 0.00001 0.00000 0.00001 2.08062 R38 2.07991 0.00000 0.00001 0.00000 0.00001 2.07992 R39 2.08139 0.00000 0.00000 0.00001 0.00001 2.08140 R40 2.07845 0.00000 0.00001 0.00000 0.00001 2.07846 R41 2.07820 0.00000 0.00001 0.00000 0.00000 2.07820 R42 2.07718 0.00000 -0.00005 0.00000 -0.00004 2.07714 A1 1.91631 0.00000 0.00056 0.00012 0.00068 1.91699 A2 1.98732 -0.00001 -0.00015 -0.00002 -0.00017 1.98715 A3 1.89692 0.00000 -0.00046 -0.00021 -0.00067 1.89626 A4 1.83653 0.00001 0.00026 0.00010 0.00036 1.83689 A5 2.09116 -0.00001 -0.00060 -0.00016 -0.00076 2.09040 A6 1.73126 0.00002 0.00036 0.00019 0.00055 1.73181 A7 1.40250 0.00000 0.00020 -0.00001 0.00019 1.40269 A8 1.63355 -0.00002 -0.00052 -0.00003 -0.00054 1.63301 A9 1.90395 0.00003 0.00022 -0.00002 0.00019 1.90414 A10 1.62436 -0.00002 0.00029 0.00001 0.00030 1.62466 A11 1.90870 0.00002 -0.00081 -0.00010 -0.00091 1.90779 A12 2.61988 0.00000 0.00050 0.00010 0.00061 2.62048 A13 1.40560 0.00000 -0.00017 0.00000 -0.00017 1.40543 A14 1.39534 0.00000 0.00014 0.00008 0.00023 1.39557 A15 2.11914 0.00000 -0.00013 -0.00002 -0.00016 2.11898 A16 2.12032 0.00001 0.00033 0.00002 0.00035 2.12067 A17 2.01031 -0.00001 -0.00014 0.00001 -0.00013 2.01018 A18 1.88381 0.00000 -0.00002 -0.00001 -0.00003 1.88378 A19 1.84195 0.00000 -0.00003 -0.00002 -0.00005 1.84191 A20 1.94076 0.00001 0.00007 -0.00001 0.00006 1.94082 A21 1.89700 0.00000 -0.00003 0.00001 -0.00002 1.89698 A22 1.95955 0.00000 0.00009 -0.00002 0.00007 1.95962 A23 1.93607 0.00000 -0.00009 0.00004 -0.00005 1.93602 A24 1.95720 0.00001 0.00009 0.00000 0.00009 1.95729 A25 1.90801 0.00000 -0.00004 -0.00001 -0.00005 1.90795 A26 1.92876 0.00000 -0.00002 0.00003 0.00001 1.92876 A27 1.88163 0.00000 -0.00001 -0.00001 -0.00002 1.88161 A28 1.90354 0.00000 -0.00001 -0.00001 -0.00002 1.90352 A29 1.88265 0.00000 -0.00001 0.00000 -0.00001 1.88264 A30 1.88333 0.00000 0.00001 -0.00002 -0.00001 1.88332 A31 1.83376 0.00000 0.00008 -0.00001 0.00007 1.83383 A32 1.96123 -0.00001 -0.00005 -0.00001 -0.00006 1.96117 A33 1.88090 0.00000 0.00002 -0.00001 0.00002 1.88092 A34 1.95704 0.00000 -0.00008 0.00003 -0.00005 1.95699 A35 1.94142 0.00000 0.00003 0.00001 0.00004 1.94146 A36 1.95077 0.00000 -0.00009 0.00002 -0.00007 1.95070 A37 1.90670 0.00000 0.00005 -0.00003 0.00002 1.90672 A38 1.93669 0.00000 0.00004 -0.00001 0.00003 1.93672 A39 1.87933 0.00000 0.00003 -0.00002 0.00002 1.87934 A40 1.89239 0.00000 -0.00006 0.00003 -0.00004 1.89236 A41 1.89635 0.00000 0.00003 0.00001 0.00004 1.89639 A42 2.11600 -0.00002 0.00040 0.00002 0.00041 2.11641 A43 2.11065 0.00002 0.00029 0.00017 0.00046 2.11110 A44 2.01030 0.00000 0.00005 0.00003 0.00008 2.01037 A45 1.83555 0.00000 0.00002 0.00005 0.00007 1.83562 A46 1.88074 0.00000 0.00000 0.00000 0.00000 1.88073 A47 1.96177 0.00000 -0.00024 -0.00005 -0.00029 1.96149 A48 1.87962 0.00000 0.00006 -0.00001 0.00005 1.87967 A49 1.94293 0.00000 0.00000 0.00000 -0.00001 1.94292 A50 1.95700 0.00000 0.00017 0.00001 0.00018 1.95718 A51 1.84104 0.00000 0.00026 0.00009 0.00035 1.84139 A52 1.88294 0.00000 -0.00011 -0.00006 -0.00018 1.88276 A53 1.93823 0.00000 -0.00036 -0.00012 -0.00047 1.93776 A54 1.88483 0.00000 0.00006 0.00005 0.00011 1.88494 A55 1.94635 0.00000 0.00014 0.00006 0.00020 1.94655 A56 1.96483 0.00000 0.00002 -0.00001 0.00002 1.96484 A57 1.90592 0.00000 0.00018 0.00007 0.00025 1.90617 A58 1.93229 0.00000 -0.00020 -0.00008 -0.00028 1.93201 A59 1.95999 0.00000 -0.00033 -0.00004 -0.00037 1.95963 A60 1.88201 0.00000 0.00006 -0.00003 0.00003 1.88205 A61 1.88026 0.00000 0.00012 0.00005 0.00017 1.88043 A62 1.90107 0.00000 0.00019 0.00003 0.00022 1.90128 A63 1.90559 0.00000 0.00016 0.00002 0.00018 1.90578 A64 1.93936 0.00000 -0.00014 -0.00004 -0.00018 1.93918 A65 1.95044 0.00000 -0.00007 -0.00001 -0.00008 1.95036 A66 1.89428 0.00000 0.00007 0.00000 0.00008 1.89435 A67 1.88411 0.00000 0.00003 0.00000 0.00003 1.88414 A68 1.88845 0.00000 -0.00004 0.00002 -0.00002 1.88843 A69 1.91923 -0.00001 0.00024 -0.00002 0.00022 1.91944 A70 1.97758 0.00000 0.00005 0.00004 0.00010 1.97768 A71 2.02507 0.00001 -0.00025 -0.00001 -0.00027 2.02480 A72 1.84386 0.00000 -0.00007 -0.00001 -0.00009 1.84377 A73 1.82584 0.00000 -0.00001 -0.00001 -0.00003 1.82582 A74 1.85785 -0.00001 0.00005 0.00001 0.00007 1.85792 A75 1.96477 -0.00001 -0.00013 0.00000 -0.00013 1.96464 A76 1.96863 0.00000 -0.00041 0.00003 -0.00038 1.96825 A77 1.96692 0.00001 0.00043 -0.00002 0.00042 1.96734 A78 1.85219 0.00000 -0.00001 0.00000 -0.00001 1.85217 A79 1.85020 0.00000 0.00006 -0.00001 0.00005 1.85025 A80 1.85151 0.00000 0.00007 0.00000 0.00007 1.85158 D1 -0.46709 0.00001 0.00102 0.00026 0.00128 -0.46581 D2 -2.52091 0.00000 0.00041 0.00006 0.00047 -2.52045 D3 1.85087 -0.00001 0.00031 -0.00003 0.00028 1.85115 D4 0.46324 -0.00001 -0.00090 -0.00022 -0.00112 0.46212 D5 2.60877 -0.00001 -0.00061 -0.00012 -0.00073 2.60804 D6 -1.74945 0.00001 -0.00027 0.00011 -0.00016 -1.74961 D7 1.84295 0.00000 0.00091 0.00048 0.00138 1.84433 D8 -1.01056 0.00000 0.00070 0.00045 0.00115 -1.00941 D9 -0.25634 0.00000 0.00012 0.00028 0.00040 -0.25594 D10 -3.10984 0.00000 -0.00008 0.00025 0.00016 -3.10968 D11 -2.42883 0.00000 0.00052 0.00033 0.00085 -2.42797 D12 1.00085 0.00000 0.00032 0.00030 0.00062 1.00147 D13 -3.08385 -0.00001 -0.00191 -0.00074 -0.00265 -3.08650 D14 -0.27978 0.00000 0.00071 0.00004 0.00075 -0.27903 D15 -0.86219 -0.00002 -0.00206 -0.00091 -0.00298 -0.86517 D16 1.94188 -0.00001 0.00056 -0.00014 0.00042 1.94230 D17 1.11943 0.00000 -0.00175 -0.00073 -0.00247 1.11696 D18 -2.35968 0.00001 0.00088 0.00005 0.00093 -2.35875 D19 0.34398 -0.00001 -0.00079 -0.00020 -0.00099 0.34300 D20 -1.27056 0.00001 -0.00119 -0.00021 -0.00139 -1.27195 D21 2.21636 0.00001 -0.00160 -0.00031 -0.00191 2.21445 D22 -0.34477 0.00001 0.00081 0.00021 0.00102 -0.34375 D23 1.28065 -0.00002 0.00025 0.00018 0.00042 1.28107 D24 -2.21177 -0.00002 0.00046 0.00023 0.00069 -2.21108 D25 -3.07745 -0.00001 0.00139 0.00002 0.00141 -3.07604 D26 -1.01859 -0.00001 0.00149 0.00002 0.00151 -1.01708 D27 1.13873 0.00000 0.00140 0.00006 0.00146 1.14019 D28 1.80040 0.00000 0.00119 0.00004 0.00123 1.80163 D29 -2.42392 0.00000 0.00130 0.00003 0.00133 -2.42259 D30 -0.26661 0.00000 0.00120 0.00008 0.00128 -0.26533 D31 -0.63281 0.00000 0.00168 0.00010 0.00178 -0.63103 D32 1.42604 0.00000 0.00179 0.00010 0.00189 1.42793 D33 -2.69983 0.00000 0.00169 0.00014 0.00184 -2.69799 D34 1.36124 0.00000 0.00424 0.00098 0.00522 1.36646 D35 -2.82650 -0.00001 0.00383 0.00100 0.00483 -2.82167 D36 -0.73038 0.00000 0.00394 0.00101 0.00495 -0.72543 D37 2.86571 0.00001 0.00428 0.00092 0.00520 2.87091 D38 -1.32203 0.00001 0.00387 0.00094 0.00481 -1.31722 D39 0.77409 0.00001 0.00397 0.00095 0.00493 0.77902 D40 -1.03545 0.00000 0.00402 0.00088 0.00490 -1.03055 D41 1.05999 0.00000 0.00361 0.00090 0.00451 1.06451 D42 -3.12707 0.00000 0.00371 0.00092 0.00463 -3.12244 D43 -2.26714 0.00000 0.00030 0.00018 0.00049 -2.26666 D44 -0.24123 0.00000 0.00024 0.00019 0.00043 -0.24080 D45 1.85949 0.00000 0.00016 0.00022 0.00038 1.85987 D46 0.60341 0.00001 0.00057 0.00022 0.00078 0.60420 D47 2.62932 0.00000 0.00051 0.00022 0.00073 2.63005 D48 -1.55314 0.00000 0.00043 0.00025 0.00068 -1.55246 D49 -2.69250 0.00000 -0.00055 0.00020 -0.00036 -2.69286 D50 -0.68926 0.00000 -0.00049 0.00018 -0.00031 -0.68957 D51 1.42419 0.00000 -0.00042 0.00018 -0.00025 1.42394 D52 0.72033 0.00000 -0.00074 0.00017 -0.00057 0.71976 D53 2.72358 0.00000 -0.00068 0.00015 -0.00052 2.72305 D54 -1.44617 0.00000 -0.00061 0.00015 -0.00046 -1.44663 D55 1.04627 0.00000 -0.00029 0.00010 -0.00020 1.04607 D56 3.13209 0.00000 -0.00028 0.00008 -0.00020 3.13189 D57 -1.08160 0.00000 -0.00033 0.00009 -0.00024 -1.08183 D58 -1.06642 0.00000 -0.00038 0.00013 -0.00025 -1.06667 D59 1.01940 0.00000 -0.00036 0.00011 -0.00025 1.01914 D60 3.08890 0.00000 -0.00042 0.00013 -0.00029 3.08861 D61 3.09044 0.00000 -0.00034 0.00009 -0.00024 3.09020 D62 -1.10693 0.00000 -0.00032 0.00008 -0.00025 -1.10717 D63 0.96257 0.00000 -0.00038 0.00009 -0.00028 0.96229 D64 1.10059 0.00000 -0.00038 0.00011 -0.00027 1.10032 D65 -3.10455 0.00000 -0.00036 0.00008 -0.00028 -3.10483 D66 -1.01414 0.00000 -0.00027 0.00007 -0.00020 -1.01434 D67 -1.02445 0.00000 -0.00029 0.00011 -0.00017 -1.02463 D68 1.05359 0.00000 -0.00027 0.00009 -0.00018 1.05341 D69 -3.13918 0.00000 -0.00018 0.00007 -0.00010 -3.13928 D70 -3.13212 0.00000 -0.00029 0.00009 -0.00019 -3.13231 D71 -1.05407 0.00000 -0.00027 0.00007 -0.00020 -1.05428 D72 1.03634 0.00000 -0.00018 0.00005 -0.00012 1.03622 D73 -0.77235 0.00001 0.00231 0.00061 0.00292 -0.76944 D74 -2.77384 0.00001 0.00223 0.00060 0.00283 -2.77101 D75 1.34440 0.00001 0.00218 0.00061 0.00279 1.34719 D76 2.68852 0.00000 -0.00021 -0.00015 -0.00036 2.68816 D77 0.68704 0.00000 -0.00029 -0.00017 -0.00045 0.68659 D78 -1.47791 0.00000 -0.00034 -0.00015 -0.00049 -1.47840 D79 -0.17555 0.00000 -0.00714 -0.00184 -0.00898 -0.18453 D80 -2.18664 0.00000 -0.00728 -0.00191 -0.00920 -2.19583 D81 1.93562 0.00000 -0.00701 -0.00178 -0.00879 1.92683 D82 2.64783 0.00000 -0.00460 -0.00112 -0.00572 2.64210 D83 0.63674 0.00000 -0.00475 -0.00119 -0.00593 0.63080 D84 -1.52419 0.00000 -0.00447 -0.00106 -0.00553 -1.52972 D85 -3.12654 0.00000 -0.00022 0.00018 -0.00004 -3.12658 D86 -1.03775 0.00000 -0.00011 0.00017 0.00006 -1.03769 D87 1.07358 0.00000 -0.00031 0.00017 -0.00015 1.07343 D88 -1.07243 0.00000 -0.00035 0.00021 -0.00014 -1.07258 D89 1.01636 0.00000 -0.00025 0.00020 -0.00004 1.01632 D90 3.12769 0.00000 -0.00045 0.00020 -0.00025 3.12743 D91 1.03462 0.00000 -0.00017 0.00021 0.00004 1.03466 D92 3.12341 0.00000 -0.00006 0.00020 0.00014 3.12356 D93 -1.04845 0.00000 -0.00026 0.00020 -0.00007 -1.04851 D94 3.13920 0.00000 -0.00130 -0.00011 -0.00141 3.13779 D95 -1.07442 0.00000 -0.00124 -0.00014 -0.00138 -1.07580 D96 1.05474 0.00000 -0.00137 -0.00019 -0.00156 1.05318 D97 -1.09603 0.00000 -0.00112 -0.00003 -0.00115 -1.09719 D98 0.97353 0.00000 -0.00105 -0.00007 -0.00112 0.97240 D99 3.10269 0.00000 -0.00119 -0.00012 -0.00130 3.10138 D100 1.02575 0.00000 -0.00092 0.00006 -0.00085 1.02490 D101 3.09531 0.00000 -0.00085 0.00003 -0.00082 3.09448 D102 -1.05872 0.00000 -0.00098 -0.00002 -0.00100 -1.05972 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.022643 0.001800 NO RMS Displacement 0.004029 0.001200 NO Predicted change in Energy=-5.655357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623885 -0.358536 -0.019606 2 12 0 2.682467 -1.156279 0.557845 3 17 0 0.793268 -1.135459 -1.708867 4 17 0 0.108312 -1.147163 2.054751 5 8 0 -2.542764 -1.009085 -0.192030 6 6 0 -3.078559 -2.047248 0.690174 7 1 0 -3.553589 -2.808414 0.064753 8 1 0 -2.210232 -2.490188 1.181373 9 6 0 -4.037635 -1.459761 1.710249 10 1 0 -4.891251 -0.964313 1.236585 11 1 0 -4.426443 -2.261914 2.345732 12 1 0 -3.520504 -0.742725 2.353782 13 6 0 -3.331862 -0.743583 -1.386775 14 1 0 -4.388903 -0.753275 -1.101129 15 1 0 -3.073811 0.278913 -1.676584 16 6 0 -3.032493 -1.726238 -2.508255 17 1 0 -3.296208 -2.750928 -2.230874 18 1 0 -3.623247 -1.458022 -3.390515 19 1 0 -1.972666 -1.702707 -2.776575 20 8 0 -0.927106 1.619465 -0.290138 21 6 0 -1.718902 2.399060 0.652664 22 1 0 -2.597846 1.783278 0.866374 23 1 0 -2.062033 3.300527 0.135116 24 6 0 -0.052859 2.403645 -1.169318 25 1 0 0.786963 1.748850 -1.404697 26 1 0 0.329909 3.250111 -0.593479 27 6 0 -0.789509 2.837529 -2.423603 28 1 0 -0.112693 3.422217 -3.054882 29 1 0 -1.117281 1.967477 -2.999912 30 1 0 -1.659523 3.462926 -2.198607 31 6 0 -0.950263 2.725395 1.923382 32 1 0 -1.596511 3.296521 2.598464 33 1 0 -0.631445 1.813466 2.435974 34 1 0 -0.062301 3.328848 1.716078 35 6 0 2.852497 0.972110 0.608546 36 1 0 3.591671 1.272428 1.367277 37 1 0 3.208416 1.403351 -0.339492 38 1 0 1.937908 1.523477 0.878120 39 6 0 3.567420 -3.068245 0.702250 40 1 0 4.366023 -3.220731 -0.038494 41 1 0 4.023740 -3.252933 1.685655 42 1 0 2.846704 -3.882751 0.543088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.449901 0.000000 3 Cl 2.337848 2.950846 0.000000 4 Cl 2.336879 2.977766 3.825457 0.000000 5 O 2.033480 5.280816 3.666861 3.477829 0.000000 6 C 3.062835 5.831017 4.645191 3.581671 1.463948 7 H 3.819972 6.470015 4.983941 4.486577 2.079733 8 H 2.915954 5.109462 4.382897 2.818182 2.047066 9 C 3.982309 6.824948 5.927322 4.171963 2.460978 10 H 4.489476 7.606494 6.404587 5.069365 2.749243 11 H 4.865914 7.413203 6.704778 4.678818 3.399715 12 H 3.764435 6.470956 5.938686 3.663509 2.740088 13 C 3.057867 6.334353 4.156201 4.882804 1.456222 14 H 3.937114 7.274537 5.231663 5.508146 2.073675 15 H 3.025567 6.339337 4.117741 5.107099 2.035891 16 C 3.723624 6.510499 3.952782 5.569651 2.473670 17 H 4.213615 6.787077 4.427871 5.703454 2.785422 18 H 4.644143 7.445980 4.736833 6.608486 3.405774 19 H 3.350654 5.752148 3.018635 5.289689 2.736055 20 O 2.019311 4.631722 3.544303 3.771582 3.086949 21 C 3.042260 5.658753 4.937677 4.228506 3.606620 22 H 3.044478 6.051273 5.162416 4.162093 2.986728 23 H 3.934584 6.523198 5.588469 5.308234 4.348664 24 C 3.045907 4.810214 3.678627 4.798837 4.336063 25 H 2.889644 3.985509 2.900309 4.562372 4.490417 26 H 3.776425 5.126047 4.548848 5.137923 5.153073 27 C 4.002682 6.074056 4.335973 6.061313 4.780194 28 H 4.875275 6.467406 4.837864 6.858311 5.808408 29 H 3.812611 6.070715 3.865903 6.062399 4.333143 30 H 4.519310 6.912884 5.234613 6.516841 4.980497 31 C 3.659556 5.488973 5.580262 4.016783 4.577922 32 H 4.599971 6.503938 6.626205 4.790447 5.217326 33 H 3.278341 4.829987 5.282582 3.075370 4.304223 34 H 4.113973 5.384388 5.691422 4.492047 5.348947 35 C 3.774974 2.135772 3.748690 3.756778 5.803008 36 H 4.728044 2.716698 4.805376 4.296607 6.728152 37 H 4.230025 2.762887 3.762139 4.674203 6.238403 38 H 3.303130 2.799650 3.882350 3.444446 5.256949 39 C 5.042880 2.111778 4.152718 4.181536 6.509549 40 H 5.752539 2.729824 4.461288 5.177786 7.255776 41 H 5.734621 2.732568 5.142221 4.461062 7.188848 42 H 4.978123 2.731454 4.103111 4.155401 6.151806 6 7 8 9 10 6 C 0.000000 7 H 1.093700 0.000000 8 H 1.091542 1.775590 0.000000 9 C 1.518394 2.181931 2.163538 0.000000 10 H 2.181093 2.561882 3.085322 1.094753 0.000000 11 H 2.145634 2.502679 2.513849 1.094742 1.769186 12 H 2.159789 3.083476 2.478908 1.093480 1.782183 13 C 2.465243 2.533697 3.302131 3.256160 3.059809 14 H 2.569073 2.506118 3.601846 2.919992 2.400375 15 H 3.318523 3.576875 4.072053 3.927159 3.651747 16 C 3.214828 2.839545 3.856564 4.344778 4.249628 17 H 3.012483 2.310725 3.590370 4.212988 4.214193 18 H 4.158834 3.710429 4.895318 5.117569 4.823032 19 H 3.655142 3.434393 4.042514 4.945171 5.016854 20 O 4.362860 5.160473 4.549836 4.812335 4.972046 21 C 4.649702 5.552432 4.942235 4.624446 4.660154 22 H 3.864590 4.758117 4.302555 3.647248 3.598058 23 H 5.471756 6.288788 5.886340 5.389284 5.235128 24 C 5.694121 6.398719 5.842055 6.252699 6.367225 25 H 5.808709 6.462843 5.800033 6.578360 6.824935 26 H 6.428642 7.226380 6.523301 6.823892 6.954928 27 C 6.228675 6.760823 6.587782 6.790121 6.683956 28 H 7.262014 7.771271 7.569812 7.870537 7.777722 29 H 5.794943 6.175509 6.208741 6.516137 6.386404 30 H 6.381280 6.931089 6.867832 6.720671 6.468775 31 C 5.369224 6.391780 5.416679 5.205076 5.442152 32 H 5.864632 6.893481 5.989225 5.419431 5.555604 33 H 4.892984 5.960150 4.752687 4.779416 5.224992 34 H 6.249216 7.251342 6.225809 6.223672 6.479190 35 C 6.655870 7.458285 6.160103 7.389294 8.006860 36 H 7.481355 8.330941 6.917652 8.111029 8.773828 37 H 7.245199 7.976660 6.843568 8.056309 8.584548 38 H 6.160385 7.041548 5.780012 6.730473 7.277019 39 C 6.723958 7.154208 5.826231 7.838377 8.732764 40 H 7.571646 7.931011 6.728216 8.762454 9.613240 41 H 7.272366 7.761498 6.300674 8.258441 9.215016 42 H 6.204792 6.507439 5.283866 7.391027 8.299046 11 12 13 14 15 11 H 0.000000 12 H 1.768820 0.000000 13 C 4.175529 3.745311 0.000000 14 H 3.762745 3.562392 1.094999 0.000000 15 H 4.946154 4.181762 1.093654 1.768057 0.000000 16 C 5.078507 4.984462 1.520839 2.183234 2.171179 17 H 4.739397 5.010215 2.177890 2.541834 3.088144 18 H 5.847726 5.789573 2.147161 2.514793 2.501276 19 H 5.707168 5.444074 2.167690 3.089781 2.519786 20 O 5.853057 4.392718 3.545344 4.274534 2.885768 21 C 5.649950 4.001298 4.078867 4.487974 3.428731 22 H 4.679299 3.073170 3.464172 3.676010 2.992706 23 H 6.435682 4.837097 4.503715 4.834866 3.665529 24 C 7.297346 5.859731 4.550187 5.363960 3.727996 25 H 7.571760 6.236056 4.814278 5.756941 4.140074 26 H 7.851386 6.281304 5.476083 6.209025 4.646122 27 C 7.872621 6.565056 4.512531 5.253422 3.510354 28 H 8.948990 7.629782 5.522637 6.287913 4.533021 29 H 7.577217 6.463956 3.854404 4.659547 2.903525 30 H 7.815411 6.471090 4.598968 5.141043 3.522876 31 C 6.093887 4.338115 5.353780 5.750917 4.842983 32 H 6.242483 4.480752 5.934309 6.155103 5.437316 33 H 5.569459 3.858437 5.333307 5.763484 5.023259 34 H 7.120310 5.379921 6.074737 6.581783 5.466393 35 C 8.152282 6.826541 6.720953 7.637920 6.389325 36 H 8.816978 7.457685 7.719094 8.595700 7.394648 37 H 8.884575 7.558951 6.962857 7.934128 6.520626 38 H 7.549042 6.091594 6.167640 7.009248 5.761317 39 C 8.200796 7.640306 7.574178 8.480232 7.808218 40 H 9.160313 8.605859 8.198266 9.157853 8.383435 41 H 8.533664 7.978920 8.357126 9.207987 8.611262 42 H 7.666506 7.326644 7.193986 8.053017 7.569603 16 17 18 19 20 16 C 0.000000 17 H 1.093834 0.000000 18 H 1.095131 1.767294 0.000000 19 H 1.093519 1.774351 1.777979 0.000000 20 O 4.532817 5.336612 5.133463 4.279298 0.000000 21 C 5.360505 6.109424 5.903466 5.352436 1.457253 22 H 4.888123 5.535311 5.447804 5.080750 2.038560 23 H 5.761733 6.613713 6.124643 5.789498 2.072407 24 C 5.265635 6.181895 5.709103 4.809476 1.467039 25 H 5.280372 6.132116 5.803228 4.627185 2.048662 26 H 6.303664 7.200157 6.754063 5.882021 2.081132 27 C 5.085874 6.127930 5.236099 4.705123 2.460546 28 H 5.943957 6.994388 6.021077 5.459102 3.399558 29 H 4.189666 5.253807 4.262215 3.775158 2.738641 30 H 5.376649 6.425866 5.430707 5.207290 2.752642 31 C 6.617562 7.263016 7.272091 6.537812 2.474527 32 H 7.305391 7.923579 7.910828 7.350158 3.406558 33 H 6.537579 7.050824 7.321303 6.429075 2.748952 34 H 7.226405 7.937270 7.853136 7.010704 2.773946 35 C 7.185307 7.728511 7.989574 6.472703 3.938541 36 H 8.239617 8.750826 9.063497 7.548826 4.825640 37 H 7.310733 7.946414 8.010482 6.513876 4.141459 38 H 6.836159 7.438571 7.618203 6.249611 3.095536 39 C 7.461044 7.470829 8.429070 6.682774 6.569644 40 H 7.941742 7.983547 8.841472 7.069686 7.176910 41 H 8.349258 8.317022 9.352306 7.633583 7.221835 42 H 6.966075 6.834563 7.950648 6.244925 6.723860 21 22 23 24 25 21 C 0.000000 22 H 1.094259 0.000000 23 H 1.094641 1.767450 0.000000 24 C 2.468874 3.317508 2.557876 0.000000 25 H 3.306792 4.076259 3.591032 1.090624 0.000000 26 H 2.544561 3.585320 2.500956 1.092981 1.766567 27 C 3.243370 3.899420 2.894949 1.517940 2.169944 28 H 4.168052 4.923247 3.740431 2.143927 2.516476 29 H 3.726865 4.144173 3.535248 2.162016 2.493723 30 H 3.043860 3.618809 2.373742 2.182403 3.090898 31 C 1.520534 2.172413 2.182820 3.236302 3.879137 32 H 2.146288 2.508528 2.506952 4.168485 4.909331 33 H 2.169257 2.516205 3.090611 3.698811 4.094729 34 H 2.177081 3.088652 2.549347 3.030115 3.599567 35 C 4.789137 5.516404 5.458780 3.694751 2.987123 36 H 5.475597 6.230730 6.131540 4.582201 3.972053 37 H 5.123893 5.942318 5.621581 3.510714 2.667858 38 H 3.766927 4.543204 4.439537 2.988285 2.566460 39 C 7.605201 7.846956 8.519017 6.822812 5.947652 40 H 8.311803 8.622898 9.158431 7.241469 6.274784 41 H 8.123425 8.359429 9.076820 7.534348 6.711545 42 H 7.766461 7.864574 8.709858 7.131520 6.304865 26 27 28 29 30 26 H 0.000000 27 C 2.184646 0.000000 28 H 2.506796 1.094739 0.000000 29 H 3.087140 1.093872 1.768752 0.000000 30 H 2.565067 1.094837 1.768488 1.781146 0.000000 31 C 2.872065 4.351401 5.096096 4.984090 4.247093 32 H 3.728504 5.107160 5.846181 5.773892 4.800370 33 H 3.487941 4.968820 5.745144 5.459726 5.025635 34 H 2.343945 4.231688 4.772140 5.020645 4.230113 35 C 3.605219 5.092929 5.311881 5.456269 5.868782 36 H 4.288926 6.001255 6.156249 6.459850 6.714824 37 H 3.429407 4.731152 4.741195 5.109572 5.603124 38 H 2.780742 4.479610 4.824798 4.956858 5.115586 39 C 7.216787 7.976964 8.353764 7.810949 8.853932 40 H 7.646569 8.304864 8.560738 8.108892 9.254435 41 H 7.818467 8.783342 9.172807 8.696972 9.617159 42 H 7.648775 8.196674 8.664062 7.905138 9.043337 31 32 33 34 35 31 C 0.000000 32 H 1.095243 0.000000 33 H 1.093622 1.776853 0.000000 34 H 1.093438 1.770155 1.771598 0.000000 35 C 4.389054 5.399661 4.023087 3.908567 0.000000 36 H 4.800993 5.703508 4.389709 4.207379 1.101018 37 H 4.915589 5.941633 4.755622 4.316306 1.100647 38 H 3.298289 4.312237 3.018705 2.821768 1.101431 39 C 7.447610 8.412613 6.668386 7.424657 4.104189 40 H 8.213907 9.218456 7.512711 8.098492 4.504368 41 H 7.780593 8.678467 6.921136 7.747032 4.514749 42 H 7.745306 8.689573 6.937393 7.864184 4.855305 36 37 38 39 40 36 H 0.000000 37 H 1.754163 0.000000 38 H 1.742766 1.763859 0.000000 39 C 4.391388 4.605354 4.875465 0.000000 40 H 4.771193 4.776274 5.407720 1.099873 0.000000 41 H 4.557075 5.142661 5.274173 1.099738 1.758092 42 H 5.273531 5.371467 5.492309 1.099174 1.756371 41 42 41 H 0.000000 42 H 1.757141 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3385295 0.2545659 0.2228601 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.2530657823 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8791 LenP2D= 23799. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.11D-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= 0.000409 0.001146 -0.000345 Rot= 1.000000 -0.000104 -0.000081 -0.000004 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973228109 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8791 LenP2D= 23799. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 -0.000016689 -0.000002070 0.000016974 2 12 -0.000003618 -0.000023863 0.000007670 3 17 -0.000016335 0.000004836 -0.000002935 4 17 0.000006919 0.000017721 -0.000002588 5 8 -0.000003094 -0.000026447 0.000010576 6 6 0.000009000 0.000011625 -0.000002393 7 1 0.000002271 -0.000004049 0.000009335 8 1 0.000002666 0.000001573 0.000008487 9 6 0.000000515 -0.000003498 0.000007810 10 1 0.000001101 -0.000000743 0.000004348 11 1 0.000002550 0.000003003 0.000006453 12 1 0.000000963 0.000004510 0.000002065 13 6 -0.000002478 -0.000001603 -0.000006551 14 1 0.000000778 -0.000004420 0.000003019 15 1 -0.000000803 -0.000005388 0.000000977 16 6 0.000004006 -0.000004604 0.000007147 17 1 0.000000635 -0.000007330 0.000007216 18 1 -0.000001172 -0.000010948 0.000005239 19 1 -0.000000261 -0.000007767 0.000005470 20 8 0.000028389 0.000026027 -0.000006461 21 6 0.000002160 -0.000020761 -0.000020137 22 1 -0.000003428 0.000002022 0.000000647 23 1 -0.000005659 0.000000548 -0.000006535 24 6 -0.000011808 -0.000005812 -0.000002111 25 1 0.000000609 0.000000828 -0.000004024 26 1 -0.000005026 0.000001025 -0.000007154 27 6 -0.000002332 -0.000001078 -0.000003025 28 1 -0.000004065 -0.000008515 -0.000010261 29 1 -0.000003463 -0.000008420 -0.000004573 30 1 -0.000002909 -0.000005211 -0.000008267 31 6 0.000001819 0.000007345 -0.000004998 32 1 -0.000002782 0.000004389 -0.000006042 33 1 -0.000001255 0.000005094 -0.000004678 34 1 -0.000003875 0.000006435 -0.000006860 35 6 -0.000006605 -0.000003501 -0.000007793 36 1 -0.000004438 0.000005718 0.000000678 37 1 0.000004036 0.000006249 -0.000001663 38 1 -0.000000862 0.000009987 -0.000011331 39 6 0.000024381 0.000032841 0.000011603 40 1 0.000006010 0.000000842 0.000007619 41 1 0.000002272 0.000000106 0.000003704 42 1 0.000001873 0.000003308 0.000003342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032841 RMS 0.000008767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023565 RMS 0.000005031 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -2.24D-07 DEPred=-5.66D-08 R= 3.96D+00 Trust test= 3.96D+00 RLast= 2.59D-02 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00197 0.00354 0.00362 0.00484 Eigenvalues --- 0.00512 0.00523 0.00560 0.00705 0.00743 Eigenvalues --- 0.00880 0.00938 0.01063 0.01322 0.01427 Eigenvalues --- 0.01565 0.01865 0.02944 0.04080 0.04305 Eigenvalues --- 0.04369 0.04485 0.04792 0.04886 0.05022 Eigenvalues --- 0.05334 0.05349 0.05395 0.05448 0.05501 Eigenvalues --- 0.05511 0.05525 0.05550 0.05593 0.05784 Eigenvalues --- 0.05801 0.05820 0.05867 0.05932 0.07329 Eigenvalues --- 0.08418 0.08805 0.09076 0.09483 0.09571 Eigenvalues --- 0.09687 0.09718 0.10390 0.10775 0.11065 Eigenvalues --- 0.11352 0.12397 0.12676 0.12894 0.12952 Eigenvalues --- 0.13104 0.13712 0.14714 0.15036 0.15728 Eigenvalues --- 0.15909 0.15917 0.15963 0.15995 0.16007 Eigenvalues --- 0.16015 0.16018 0.16025 0.16038 0.16045 Eigenvalues --- 0.16072 0.16099 0.16188 0.16206 0.16361 Eigenvalues --- 0.16588 0.17259 0.18285 0.21848 0.22023 Eigenvalues --- 0.22537 0.22745 0.23053 0.23522 0.24570 Eigenvalues --- 0.25197 0.30338 0.30458 0.30606 0.30971 Eigenvalues --- 0.34186 0.34191 0.34210 0.34253 0.34261 Eigenvalues --- 0.34269 0.34274 0.34296 0.34323 0.34359 Eigenvalues --- 0.34362 0.34373 0.34395 0.34407 0.34427 Eigenvalues --- 0.34438 0.34510 0.34534 0.34630 0.34865 Eigenvalues --- 0.36101 0.36446 0.36750 0.37024 0.37217 Eigenvalues --- 0.37236 0.37311 0.37463 0.38287 0.41708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.57942563D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.43546 -2.13994 -0.13480 1.66649 -0.82721 Iteration 1 RMS(Cart)= 0.00176035 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000266 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 4.41789 -0.00001 0.00002 -0.00003 -0.00002 4.41787 R2 4.41606 -0.00001 -0.00003 0.00000 -0.00003 4.41603 R3 3.84272 0.00001 -0.00011 0.00006 -0.00004 3.84268 R4 3.81595 0.00001 -0.00015 0.00000 -0.00015 3.81580 R5 5.57629 0.00001 0.00054 0.00019 0.00073 5.57702 R6 5.62716 0.00000 -0.00042 -0.00004 -0.00046 5.62671 R7 4.03602 0.00000 -0.00001 -0.00002 -0.00002 4.03600 R8 3.99068 0.00000 -0.00002 0.00000 -0.00001 3.99067 R9 2.76646 -0.00001 -0.00004 0.00001 -0.00003 2.76643 R10 2.75186 0.00001 0.00007 -0.00001 0.00006 2.75192 R11 2.06679 0.00000 0.00001 0.00000 0.00001 2.06680 R12 2.06272 0.00000 0.00001 -0.00001 0.00000 2.06272 R13 2.86935 0.00000 0.00001 0.00001 0.00002 2.86937 R14 2.06878 0.00000 0.00000 -0.00001 -0.00001 2.06878 R15 2.06876 0.00000 -0.00001 0.00001 0.00000 2.06876 R16 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R17 2.06925 0.00000 -0.00002 0.00000 -0.00002 2.06923 R18 2.06671 0.00000 0.00000 0.00000 0.00000 2.06670 R19 2.87397 0.00000 -0.00002 0.00001 -0.00001 2.87396 R20 2.06705 0.00000 0.00001 -0.00001 0.00001 2.06705 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R22 2.06645 0.00000 -0.00001 0.00000 -0.00001 2.06644 R23 2.75381 -0.00001 -0.00007 -0.00002 -0.00008 2.75373 R24 2.77230 -0.00001 -0.00005 -0.00001 -0.00005 2.77225 R25 2.06785 0.00000 0.00001 0.00000 0.00001 2.06786 R26 2.06857 0.00000 0.00002 0.00000 0.00003 2.06860 R27 2.87339 0.00000 0.00000 0.00000 0.00000 2.87339 R28 2.06098 0.00000 -0.00001 0.00000 -0.00001 2.06097 R29 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 R30 2.86849 0.00000 -0.00002 0.00000 -0.00002 2.86847 R31 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R32 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R33 2.06894 0.00000 0.00001 0.00000 0.00001 2.06895 R34 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R35 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R36 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 R37 2.08062 0.00000 0.00001 0.00000 0.00001 2.08063 R38 2.07992 0.00000 0.00001 0.00000 0.00000 2.07993 R39 2.08140 0.00000 0.00000 0.00000 0.00000 2.08141 R40 2.07846 0.00000 0.00002 -0.00001 0.00002 2.07847 R41 2.07820 0.00000 0.00000 0.00000 0.00000 2.07820 R42 2.07714 0.00000 -0.00001 0.00000 -0.00001 2.07713 A1 1.91699 0.00000 0.00019 0.00004 0.00024 1.91723 A2 1.98715 -0.00001 -0.00028 -0.00003 -0.00031 1.98684 A3 1.89626 -0.00001 -0.00028 0.00003 -0.00025 1.89601 A4 1.83689 0.00000 0.00021 -0.00003 0.00018 1.83708 A5 2.09040 0.00000 -0.00018 -0.00007 -0.00026 2.09015 A6 1.73181 0.00001 0.00033 0.00005 0.00038 1.73219 A7 1.40269 0.00000 0.00009 0.00000 0.00009 1.40278 A8 1.63301 -0.00001 -0.00031 -0.00007 -0.00038 1.63262 A9 1.90414 0.00002 0.00059 0.00024 0.00083 1.90497 A10 1.62466 -0.00001 -0.00022 -0.00007 -0.00029 1.62437 A11 1.90779 0.00002 0.00001 0.00007 0.00008 1.90787 A12 2.62048 -0.00002 -0.00009 -0.00011 -0.00020 2.62028 A13 1.40543 0.00000 -0.00011 -0.00002 -0.00013 1.40530 A14 1.39557 0.00000 0.00008 0.00002 0.00011 1.39567 A15 2.11898 0.00000 -0.00007 -0.00004 -0.00011 2.11888 A16 2.12067 -0.00001 0.00020 0.00001 0.00021 2.12088 A17 2.01018 0.00001 -0.00005 0.00002 -0.00003 2.01015 A18 1.88378 0.00000 -0.00003 0.00006 0.00003 1.88381 A19 1.84191 0.00000 0.00001 -0.00007 -0.00006 1.84184 A20 1.94082 0.00000 0.00008 0.00002 0.00010 1.94093 A21 1.89698 0.00000 -0.00002 0.00000 -0.00003 1.89696 A22 1.95962 0.00000 0.00001 0.00001 0.00003 1.95965 A23 1.93602 0.00000 -0.00005 -0.00002 -0.00007 1.93595 A24 1.95729 0.00000 0.00009 -0.00002 0.00007 1.95736 A25 1.90795 0.00000 -0.00004 0.00002 -0.00003 1.90793 A26 1.92876 0.00000 0.00000 0.00001 0.00001 1.92877 A27 1.88161 0.00000 -0.00003 0.00000 -0.00003 1.88159 A28 1.90352 0.00000 -0.00003 0.00000 -0.00003 1.90349 A29 1.88264 0.00000 0.00002 -0.00001 0.00001 1.88265 A30 1.88332 0.00000 -0.00001 0.00002 0.00001 1.88333 A31 1.83383 0.00000 0.00004 -0.00002 0.00002 1.83385 A32 1.96117 0.00000 -0.00011 0.00006 -0.00005 1.96112 A33 1.88092 0.00000 0.00002 -0.00001 0.00000 1.88092 A34 1.95699 0.00000 -0.00004 0.00001 -0.00003 1.95696 A35 1.94146 0.00000 0.00011 -0.00005 0.00006 1.94152 A36 1.95070 0.00000 -0.00010 0.00003 -0.00007 1.95063 A37 1.90672 0.00000 0.00001 0.00001 0.00003 1.90674 A38 1.93672 0.00000 0.00008 -0.00004 0.00004 1.93676 A39 1.87934 0.00000 0.00000 0.00000 -0.00001 1.87934 A40 1.89236 0.00000 -0.00006 0.00002 -0.00004 1.89232 A41 1.89639 0.00000 0.00008 -0.00002 0.00005 1.89644 A42 2.11641 -0.00002 -0.00013 0.00003 -0.00010 2.11631 A43 2.11110 0.00002 0.00043 0.00006 0.00049 2.11160 A44 2.01037 0.00001 0.00013 0.00001 0.00013 2.01051 A45 1.83562 0.00000 0.00000 0.00004 0.00004 1.83565 A46 1.88073 0.00000 0.00004 0.00001 0.00005 1.88079 A47 1.96149 0.00000 -0.00006 -0.00003 -0.00008 1.96140 A48 1.87967 0.00000 0.00000 -0.00001 -0.00001 1.87966 A49 1.94292 0.00000 -0.00006 0.00000 -0.00006 1.94286 A50 1.95718 0.00000 0.00008 -0.00001 0.00007 1.95725 A51 1.84139 0.00000 0.00007 0.00005 0.00012 1.84151 A52 1.88276 0.00000 -0.00005 -0.00001 -0.00006 1.88271 A53 1.93776 0.00000 -0.00013 -0.00002 -0.00015 1.93761 A54 1.88494 0.00000 0.00002 0.00000 0.00003 1.88497 A55 1.94655 0.00000 0.00009 0.00000 0.00009 1.94664 A56 1.96484 0.00000 0.00000 -0.00002 -0.00002 1.96482 A57 1.90617 0.00000 0.00009 0.00001 0.00010 1.90627 A58 1.93201 0.00000 -0.00009 -0.00002 -0.00011 1.93190 A59 1.95963 0.00000 -0.00010 -0.00003 -0.00013 1.95950 A60 1.88205 0.00000 -0.00001 0.00000 -0.00001 1.88204 A61 1.88043 0.00000 0.00005 0.00002 0.00007 1.88049 A62 1.90128 0.00000 0.00007 0.00002 0.00009 1.90137 A63 1.90578 0.00000 0.00005 0.00000 0.00005 1.90583 A64 1.93918 0.00000 -0.00009 -0.00001 -0.00010 1.93908 A65 1.95036 0.00000 0.00002 -0.00001 0.00001 1.95037 A66 1.89435 0.00000 0.00002 0.00000 0.00002 1.89437 A67 1.88414 0.00000 -0.00001 0.00001 0.00000 1.88414 A68 1.88843 0.00000 0.00001 0.00001 0.00002 1.88845 A69 1.91944 -0.00001 -0.00006 0.00004 -0.00002 1.91943 A70 1.97768 0.00000 0.00012 0.00000 0.00011 1.97779 A71 2.02480 0.00001 0.00004 -0.00004 -0.00001 2.02479 A72 1.84377 0.00000 -0.00004 0.00002 -0.00002 1.84375 A73 1.82582 0.00000 -0.00006 0.00000 -0.00006 1.82576 A74 1.85792 -0.00001 -0.00001 -0.00001 -0.00002 1.85790 A75 1.96464 0.00001 -0.00012 0.00007 -0.00005 1.96459 A76 1.96825 0.00001 -0.00004 -0.00010 -0.00014 1.96811 A77 1.96734 -0.00001 0.00022 0.00002 0.00024 1.96758 A78 1.85217 -0.00001 -0.00004 0.00001 -0.00003 1.85214 A79 1.85025 0.00000 -0.00003 0.00000 -0.00003 1.85023 A80 1.85158 0.00000 0.00001 -0.00001 0.00000 1.85158 D1 -0.46581 0.00000 0.00037 0.00006 0.00044 -0.46538 D2 -2.52045 0.00000 0.00015 0.00009 0.00024 -2.52021 D3 1.85115 -0.00001 0.00006 0.00003 0.00009 1.85124 D4 0.46212 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0.00048 0.00223 -1.02832 D41 1.06451 0.00000 0.00158 0.00047 0.00205 1.06655 D42 -3.12244 0.00000 0.00172 0.00040 0.00212 -3.12032 D43 -2.26666 0.00000 0.00076 -0.00011 0.00065 -2.26600 D44 -0.24080 0.00000 0.00073 -0.00012 0.00061 -0.24020 D45 1.85987 0.00000 0.00071 -0.00018 0.00053 1.86041 D46 0.60420 0.00000 0.00112 -0.00015 0.00098 0.60517 D47 2.63005 0.00000 0.00109 -0.00016 0.00093 2.63098 D48 -1.55246 0.00000 0.00107 -0.00022 0.00086 -1.55160 D49 -2.69286 0.00000 -0.00032 0.00016 -0.00016 -2.69302 D50 -0.68957 0.00000 -0.00029 0.00014 -0.00015 -0.68971 D51 1.42394 0.00000 -0.00019 0.00009 -0.00009 1.42385 D52 0.71976 0.00000 -0.00064 0.00021 -0.00043 0.71933 D53 2.72305 0.00000 -0.00060 0.00019 -0.00041 2.72264 D54 -1.44663 0.00000 -0.00050 0.00014 -0.00036 -1.44699 D55 1.04607 0.00000 -0.00013 0.00013 0.00000 1.04607 D56 3.13189 0.00000 -0.00014 0.00013 -0.00001 3.13188 D57 -1.08183 0.00000 -0.00015 0.00014 -0.00001 -1.08185 D58 -1.06667 0.00000 -0.00017 0.00003 -0.00013 -1.06680 D59 1.01914 0.00000 -0.00018 0.00004 -0.00014 1.01900 D60 3.08861 0.00000 -0.00018 0.00004 -0.00014 3.08847 D61 3.09020 0.00000 -0.00011 0.00004 -0.00006 3.09014 D62 -1.10717 0.00000 -0.00012 0.00004 -0.00007 -1.10725 D63 0.96229 0.00000 -0.00012 0.00005 -0.00007 0.96222 D64 1.10032 0.00000 -0.00037 0.00018 -0.00019 1.10013 D65 -3.10483 0.00000 -0.00043 0.00020 -0.00023 -3.10506 D66 -1.01434 0.00000 -0.00028 0.00016 -0.00012 -1.01446 D67 -1.02463 0.00000 -0.00024 0.00010 -0.00014 -1.02477 D68 1.05341 0.00000 -0.00030 0.00013 -0.00018 1.05323 D69 -3.13928 0.00000 -0.00015 0.00008 -0.00007 -3.13936 D70 -3.13231 0.00000 -0.00031 0.00015 -0.00016 -3.13247 D71 -1.05428 0.00000 -0.00037 0.00017 -0.00020 -1.05448 D72 1.03622 0.00000 -0.00022 0.00013 -0.00009 1.03612 D73 -0.76944 0.00001 0.00172 0.00028 0.00199 -0.76744 D74 -2.77101 0.00000 0.00170 0.00026 0.00196 -2.76904 D75 1.34719 0.00000 0.00161 0.00028 0.00189 1.34908 D76 2.68816 0.00000 0.00017 -0.00007 0.00011 2.68826 D77 0.68659 0.00000 0.00016 -0.00008 0.00008 0.68666 D78 -1.47840 0.00000 0.00007 -0.00006 0.00000 -1.47840 D79 -0.18453 0.00000 -0.00313 -0.00075 -0.00388 -0.18842 D80 -2.19583 0.00000 -0.00317 -0.00078 -0.00395 -2.19978 D81 1.92683 0.00000 -0.00305 -0.00074 -0.00379 1.92304 D82 2.64210 0.00000 -0.00170 -0.00042 -0.00212 2.63999 D83 0.63080 0.00000 -0.00174 -0.00044 -0.00218 0.62862 D84 -1.52972 0.00000 -0.00162 -0.00040 -0.00202 -1.53174 D85 -3.12658 0.00000 0.00021 0.00009 0.00030 -3.12628 D86 -1.03769 0.00000 0.00021 0.00009 0.00030 -1.03739 D87 1.07343 0.00000 0.00018 0.00008 0.00026 1.07369 D88 -1.07258 0.00000 0.00013 0.00012 0.00025 -1.07232 D89 1.01632 0.00000 0.00013 0.00011 0.00025 1.01657 D90 3.12743 0.00000 0.00010 0.00011 0.00021 3.12764 D91 1.03466 0.00000 0.00015 0.00010 0.00024 1.03491 D92 3.12356 0.00000 0.00014 0.00009 0.00024 3.12380 D93 -1.04851 0.00000 0.00011 0.00009 0.00020 -1.04831 D94 3.13779 0.00000 -0.00014 -0.00004 -0.00018 3.13762 D95 -1.07580 0.00000 -0.00015 -0.00004 -0.00019 -1.07599 D96 1.05318 0.00000 -0.00019 -0.00005 -0.00024 1.05293 D97 -1.09719 0.00000 -0.00008 0.00001 -0.00007 -1.09725 D98 0.97240 0.00000 -0.00009 0.00001 -0.00008 0.97232 D99 3.10138 0.00000 -0.00013 0.00000 -0.00013 3.10125 D100 1.02490 0.00000 0.00002 0.00000 0.00002 1.02491 D101 3.09448 0.00000 0.00000 0.00000 0.00001 3.09449 D102 -1.05972 0.00000 -0.00004 -0.00001 -0.00005 -1.05977 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008873 0.001800 NO RMS Displacement 0.001760 0.001200 NO Predicted change in Energy=-8.445931D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623731 -0.358109 -0.019426 2 12 0 2.682537 -1.156999 0.557059 3 17 0 0.792671 -1.134423 -1.709582 4 17 0 0.109014 -1.147132 2.054568 5 8 0 -2.542570 -1.008687 -0.191917 6 6 0 -3.078108 -2.047154 0.690062 7 1 0 -3.552563 -2.808554 0.064479 8 1 0 -2.209663 -2.489665 1.181445 9 6 0 -4.037706 -1.460317 1.710034 10 1 0 -4.891492 -0.965203 1.236335 11 1 0 -4.426240 -2.262794 2.345276 12 1 0 -3.521077 -0.743137 2.353812 13 6 0 -3.332146 -0.742671 -1.386272 14 1 0 -4.389086 -0.752845 -1.100306 15 1 0 -3.074485 0.280071 -1.675556 16 6 0 -3.032869 -1.724634 -2.508375 17 1 0 -3.296087 -2.749547 -2.231335 18 1 0 -3.624121 -1.456246 -3.390249 19 1 0 -1.973164 -1.700628 -2.777114 20 8 0 -0.926307 1.620018 -0.289171 21 6 0 -1.718979 2.399085 0.653264 22 1 0 -2.597220 1.782396 0.867282 23 1 0 -2.063175 3.299963 0.135368 24 6 0 -0.052835 2.404635 -1.168684 25 1 0 0.788801 1.751445 -1.402008 26 1 0 0.327245 3.252995 -0.593848 27 6 0 -0.789224 2.834650 -2.424444 28 1 0 -0.113253 3.419956 -3.056056 29 1 0 -1.114213 1.962782 -2.999581 30 1 0 -1.661006 3.458230 -2.201244 31 6 0 -0.950654 2.726701 1.923840 32 1 0 -1.597549 3.297117 2.598901 33 1 0 -0.630635 1.815240 2.436516 34 1 0 -0.063482 3.331247 1.716330 35 6 0 2.852746 0.971354 0.608166 36 1 0 3.591153 1.271495 1.367720 37 1 0 3.209680 1.402775 -0.339411 38 1 0 1.937950 1.522783 0.876917 39 6 0 3.567566 -3.068887 0.701930 40 1 0 4.368238 -3.220362 -0.036797 41 1 0 4.021341 -3.254260 1.686383 42 1 0 2.847671 -3.883585 0.540091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.449924 0.000000 3 Cl 2.337838 2.951231 0.000000 4 Cl 2.336862 2.977524 3.825751 0.000000 5 O 2.033457 5.280597 3.666463 3.478039 0.000000 6 C 3.062713 5.830531 4.644814 3.581851 1.463934 7 H 3.819656 6.468906 4.983078 4.486415 2.079746 8 H 2.915613 5.108764 4.382776 2.817978 2.047009 9 C 3.982602 6.825176 5.927270 4.172778 2.461061 10 H 4.489909 7.606847 6.404434 5.070273 2.749406 11 H 4.866077 7.413179 6.704635 4.679502 3.399756 12 H 3.764986 6.471818 5.939083 3.664740 2.740207 13 C 3.058049 6.334400 4.155973 4.883088 1.456255 14 H 3.937259 7.274479 5.231388 5.508320 2.073703 15 H 3.025927 6.339799 4.117870 5.107387 2.035931 16 C 3.723735 6.510374 3.952364 5.570043 2.473651 17 H 4.213431 6.786405 4.427053 5.703631 2.785247 18 H 4.644426 7.446122 4.736693 6.608924 3.405788 19 H 3.350846 5.752200 3.018288 5.290271 2.736101 20 O 2.019232 4.631596 3.543923 3.771223 3.087370 21 C 3.042071 5.659358 4.937317 4.228577 3.606320 22 H 3.043464 6.050795 5.161339 4.161188 2.985806 23 H 3.934139 6.524118 5.587797 5.308332 4.347574 24 C 3.046223 4.810997 3.678639 4.799021 4.336315 25 H 2.890848 3.985377 2.902214 4.561993 4.492291 26 H 3.778146 5.130305 4.550925 5.140316 5.153574 27 C 4.000651 6.072540 4.332084 6.059948 4.778037 28 H 4.873960 6.466805 4.834879 6.857563 5.806699 29 H 3.808993 6.066138 3.859143 6.059065 4.330452 30 H 4.516715 6.911943 5.230174 6.515694 4.976737 31 C 3.660494 5.491020 5.581148 4.018280 4.578619 32 H 4.600504 6.505952 6.626819 4.791660 5.217441 33 H 3.279504 4.831529 5.283601 3.077111 4.305662 34 H 4.115590 5.387846 5.693161 4.494445 5.349983 35 C 3.774551 2.135760 3.748354 3.756079 5.802597 36 H 4.727054 2.716678 4.805177 4.294975 6.727129 37 H 4.230620 2.762967 3.762535 4.674109 6.239013 38 H 3.302029 2.799635 3.881029 3.443881 5.256026 39 C 5.043376 2.111771 4.154225 4.181429 6.509773 40 H 5.754351 2.729784 4.464754 5.178135 7.257743 41 H 5.733600 2.732447 5.143014 4.458907 7.187178 42 H 4.979224 2.731635 4.103894 4.157169 6.152688 6 7 8 9 10 6 C 0.000000 7 H 1.093706 0.000000 8 H 1.091545 1.775580 0.000000 9 C 1.518404 2.181962 2.163494 0.000000 10 H 2.181146 2.562016 3.085321 1.094751 0.000000 11 H 2.145622 2.502639 2.513800 1.094741 1.769166 12 H 2.159803 3.083503 2.478833 1.093483 1.782164 13 C 2.465234 2.533996 3.302292 3.255755 3.059273 14 H 2.568914 2.506479 3.601779 2.919245 2.399458 15 H 3.318454 3.577133 4.072077 3.926699 3.651209 16 C 3.214975 2.839813 3.857163 4.344483 4.249008 17 H 3.012545 2.310849 3.590950 4.212659 4.213542 18 H 4.158876 3.710661 4.895818 5.117026 4.822099 19 H 3.655447 3.434625 4.043352 4.945157 5.016499 20 O 4.363175 5.160866 4.549638 4.813117 4.973252 21 C 4.649476 5.552315 4.941621 4.624743 4.660820 22 H 3.863692 4.757520 4.301093 3.646974 3.598498 23 H 5.470780 6.287868 5.885195 5.388749 5.234802 24 C 5.694352 6.398916 5.842019 6.253325 6.368087 25 H 5.810258 6.464643 5.801037 6.579924 6.826915 26 H 6.429341 7.226941 6.524240 6.824660 6.955428 27 C 6.226648 6.758441 6.585469 6.789204 6.683472 28 H 7.260376 7.769230 7.568023 7.869817 7.777262 29 H 5.792231 6.172492 6.205262 6.514975 6.386229 30 H 6.377860 6.927054 6.864479 6.718550 6.466820 31 C 5.370099 6.392668 5.417262 5.206412 5.443622 32 H 5.864892 6.893809 5.989216 5.420114 5.556440 33 H 4.894723 5.961853 4.754023 4.781756 5.227447 34 H 6.250472 7.252548 6.226974 6.225238 6.480707 35 C 6.655308 7.457297 6.159162 7.389551 8.007376 36 H 7.480086 8.329340 6.915959 8.110455 8.773560 37 H 7.245557 7.976613 6.843491 8.057427 8.585994 38 H 6.159562 7.040331 5.778855 6.730634 7.277399 39 C 6.723768 7.153345 5.825959 7.838618 8.733083 40 H 7.573164 7.932145 6.729547 8.764079 9.615051 41 H 7.269933 7.758430 6.298013 8.256333 9.213084 42 H 6.205628 6.507295 5.284976 7.392524 8.300383 11 12 13 14 15 11 H 0.000000 12 H 1.768827 0.000000 13 C 4.175197 3.744854 0.000000 14 H 3.762094 3.561526 1.094990 0.000000 15 H 4.945754 4.181173 1.093652 1.768050 0.000000 16 C 5.078289 4.984230 1.520833 2.183199 2.171212 17 H 4.739149 5.009978 2.177839 2.541789 3.088136 18 H 5.847235 5.789075 2.147176 2.514714 2.501414 19 H 5.707231 5.444192 2.167707 3.089766 2.519823 20 O 5.853723 4.393484 3.545982 4.275424 2.886554 21 C 5.650246 4.001622 4.078313 4.487665 3.427976 22 H 4.679032 3.072719 3.463320 3.675545 2.991787 23 H 6.435218 4.836696 4.502062 4.833425 3.663596 24 C 7.297909 5.860474 4.550468 5.364459 3.728413 25 H 7.573170 6.237321 4.816956 5.759601 4.143036 26 H 7.852260 6.282305 5.475803 6.208625 4.645443 27 C 7.871597 6.564702 4.510152 5.251901 3.508437 28 H 8.948178 7.629632 5.520590 6.286491 4.531397 29 H 7.575784 6.463266 3.852462 4.659042 2.902969 30 H 7.813289 6.469922 4.593959 5.136890 3.517808 31 C 6.095274 4.339554 5.353960 5.751131 4.842758 32 H 6.243271 4.481482 5.933829 6.154592 5.436441 33 H 5.571831 3.860931 5.334302 5.764557 5.023772 34 H 7.121975 5.381631 6.075122 6.582104 5.466325 35 C 8.152355 6.827326 6.720755 7.637791 6.389470 36 H 8.816201 7.457542 7.718381 8.594959 7.394267 37 H 8.885450 7.560521 6.963788 7.935168 6.522000 38 H 7.549144 6.092338 6.166702 7.008514 5.760552 39 C 8.200689 7.641118 7.574820 8.480590 7.809277 40 H 9.161553 8.607726 8.200972 9.160263 8.386459 41 H 8.531048 7.977423 8.356019 9.206410 8.610742 42 H 7.667818 7.328912 7.194884 8.053762 7.570803 16 17 18 19 20 16 C 0.000000 17 H 1.093837 0.000000 18 H 1.095132 1.767291 0.000000 19 H 1.093513 1.774325 1.778009 0.000000 20 O 4.533119 5.336755 5.134032 4.279306 0.000000 21 C 5.359788 6.108730 5.902807 5.351612 1.457209 22 H 4.887137 5.534288 5.447008 5.079619 2.038555 23 H 5.759883 6.611953 6.122748 5.787621 2.072419 24 C 5.265571 6.181707 5.709276 4.809148 1.467010 25 H 5.283213 6.134576 5.806570 4.629922 2.048725 26 H 6.303378 7.200028 6.753525 5.881914 2.081065 27 C 5.082131 6.124125 5.232705 4.700515 2.460389 28 H 5.940617 6.990949 6.017909 5.455040 3.399483 29 H 4.185638 5.249459 4.259344 3.769332 2.738451 30 H 5.370142 6.419571 5.423987 5.200278 2.752241 31 C 6.617744 7.263320 7.272140 6.538023 2.474421 32 H 7.304957 7.923280 7.910207 7.349836 3.406493 33 H 6.538607 7.052003 7.322211 6.430059 2.748619 34 H 7.226848 7.937874 7.853368 7.011255 2.773952 35 C 7.184820 7.727613 7.989391 6.472172 3.937920 36 H 8.238845 8.749631 9.063058 7.548165 4.824334 37 H 7.311259 7.946456 8.011395 6.514245 4.141993 38 H 6.834834 7.437014 7.617083 6.248131 3.094056 39 C 7.461824 7.470994 8.430119 6.683979 6.569855 40 H 7.944953 7.986209 8.845086 7.073352 7.178104 41 H 8.348510 8.315527 9.351905 7.633523 7.220846 42 H 6.966704 6.834662 7.951329 6.245767 6.724599 21 22 23 24 25 21 C 0.000000 22 H 1.094265 0.000000 23 H 1.094654 1.767459 0.000000 24 C 2.468919 3.317565 2.558052 0.000000 25 H 3.306439 4.076245 3.590989 1.090619 0.000000 26 H 2.543911 3.584698 2.499614 1.092983 1.766581 27 C 3.244449 3.900199 2.896913 1.517931 2.169993 28 H 4.168883 4.923848 3.741895 2.143991 2.516646 29 H 3.728186 4.145417 3.537864 2.161930 2.493664 30 H 3.045220 3.619499 2.376246 2.182305 3.090865 31 C 1.520533 2.172374 2.182880 3.236280 3.877898 32 H 2.146326 2.508432 2.507153 4.168616 4.908263 33 H 2.169184 2.516154 3.090608 3.698474 4.093060 34 H 2.177087 3.088633 2.549352 3.030187 3.598082 35 C 4.789689 5.516073 5.460058 3.695117 2.984830 36 H 5.475346 6.229561 6.132275 4.582140 3.969247 37 H 5.125399 5.943089 5.623854 3.512182 2.666709 38 H 3.767101 4.542605 4.440412 2.987536 2.562485 39 C 7.605829 7.846456 8.519887 6.823924 5.948419 40 H 8.313157 8.623373 9.160096 7.243456 6.276547 41 H 8.122741 8.357283 9.076608 7.534813 6.711524 42 H 7.767821 7.864937 8.711118 7.132641 6.305891 26 27 28 29 30 26 H 0.000000 27 C 2.184628 0.000000 28 H 2.506867 1.094739 0.000000 29 H 3.087070 1.093871 1.768747 0.000000 30 H 2.564954 1.094840 1.768532 1.781204 0.000000 31 C 2.872066 4.352618 5.097176 4.985017 4.249242 32 H 3.728327 5.108940 5.847800 5.775558 4.803268 33 H 3.488234 4.969234 5.745533 5.459558 5.026918 34 H 2.344294 4.233122 4.773470 5.021608 4.232682 35 C 3.609553 5.092400 5.312186 5.453029 5.869522 36 H 4.292689 6.000972 6.156972 6.456908 6.715988 37 H 3.434600 4.731686 4.742474 5.107461 5.604899 38 H 2.784088 4.478555 4.824414 4.953436 5.116006 39 C 7.221143 7.975436 8.353201 7.806275 8.852663 40 H 7.651423 8.304423 8.561163 8.105575 9.254200 41 H 7.822414 8.781529 9.172282 8.691933 9.615625 42 H 7.653047 8.194520 8.662625 7.899735 9.041313 31 32 33 34 35 31 C 0.000000 32 H 1.095242 0.000000 33 H 1.093623 1.776866 0.000000 34 H 1.093440 1.770158 1.771612 0.000000 35 C 4.390683 5.401604 4.023550 3.911714 0.000000 36 H 4.801553 5.704523 4.388790 4.209568 1.101023 37 H 4.917669 5.944044 4.756461 4.319568 1.100649 38 H 3.299924 4.314306 3.019190 2.825045 1.101433 39 C 7.449578 8.414447 6.669960 7.428003 4.104059 40 H 8.215977 9.220361 7.514206 8.101678 4.503685 41 H 7.781325 8.679007 6.921229 7.749553 4.514862 42 H 7.748414 8.692593 6.940580 7.868428 4.855419 36 37 38 39 40 36 H 0.000000 37 H 1.754153 0.000000 38 H 1.742732 1.763847 0.000000 39 C 4.391212 4.605240 4.875418 0.000000 40 H 4.770043 4.775692 5.407274 1.099881 0.000000 41 H 4.557309 5.143016 5.274078 1.099737 1.758077 42 H 5.273764 5.371237 5.492710 1.099170 1.756357 41 42 41 H 0.000000 42 H 1.757138 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3385509 0.2545432 0.2228730 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.2574020880 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8793 LenP2D= 23800. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.11D-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= 0.000148 0.000205 -0.000197 Rot= 1.000000 -0.000038 -0.000045 0.000024 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973228286 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8793 LenP2D= 23800. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000006163 0.000001642 0.000006399 2 12 -0.000006519 -0.000009492 0.000016002 3 17 -0.000012987 -0.000000404 0.000000131 4 17 -0.000001458 0.000011359 -0.000001591 5 8 -0.000025319 -0.000014132 0.000010506 6 6 0.000013276 0.000001863 0.000005792 7 1 0.000000105 0.000000637 0.000009097 8 1 0.000002659 -0.000001526 0.000006253 9 6 0.000001600 0.000000436 0.000006040 10 1 0.000000859 -0.000001083 0.000001840 11 1 0.000003797 0.000003057 0.000007086 12 1 0.000001485 0.000003276 0.000002053 13 6 0.000011570 -0.000006337 -0.000000792 14 1 -0.000000976 -0.000003021 0.000006065 15 1 0.000000684 -0.000006329 -0.000002394 16 6 0.000000327 -0.000011444 0.000009924 17 1 -0.000000344 -0.000006931 0.000004745 18 1 0.000000941 -0.000008986 0.000005223 19 1 0.000001395 -0.000006080 0.000004739 20 8 0.000010200 0.000017371 -0.000007174 21 6 0.000002622 -0.000012464 -0.000014837 22 1 -0.000003647 0.000003022 -0.000002275 23 1 -0.000002556 0.000001136 -0.000007296 24 6 -0.000009006 -0.000005697 -0.000005054 25 1 -0.000001601 -0.000000792 -0.000004737 26 1 -0.000005645 0.000000562 -0.000006517 27 6 -0.000001577 -0.000001947 -0.000001491 28 1 -0.000003871 -0.000008141 -0.000009600 29 1 -0.000002825 -0.000008888 -0.000004445 30 1 -0.000005126 -0.000005550 -0.000008822 31 6 0.000001119 0.000006308 -0.000004778 32 1 -0.000002793 0.000004297 -0.000006220 33 1 -0.000000900 0.000005775 -0.000003957 34 1 -0.000003124 0.000005824 -0.000008303 35 6 0.000001044 -0.000000619 -0.000004898 36 1 -0.000003669 0.000004941 -0.000000553 37 1 0.000003084 0.000005250 -0.000002680 38 1 -0.000001417 0.000009052 -0.000010212 39 6 0.000027701 0.000027797 -0.000002020 40 1 0.000004482 -0.000000172 0.000009102 41 1 0.000001217 0.000002283 0.000005643 42 1 -0.000000966 0.000004148 0.000004006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027797 RMS 0.000007369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019738 RMS 0.000003941 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.77D-07 DEPred=-8.45D-09 R= 2.09D+01 Trust test= 2.09D+01 RLast= 1.29D-02 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00164 0.00277 0.00371 0.00478 Eigenvalues --- 0.00513 0.00523 0.00539 0.00668 0.00748 Eigenvalues --- 0.00864 0.00931 0.01099 0.01324 0.01364 Eigenvalues --- 0.01581 0.01922 0.03044 0.04075 0.04213 Eigenvalues --- 0.04343 0.04507 0.04810 0.04906 0.05082 Eigenvalues --- 0.05333 0.05349 0.05391 0.05438 0.05502 Eigenvalues --- 0.05517 0.05535 0.05545 0.05583 0.05779 Eigenvalues --- 0.05811 0.05835 0.05875 0.05929 0.07200 Eigenvalues --- 0.08044 0.08812 0.09115 0.09490 0.09570 Eigenvalues --- 0.09682 0.09719 0.10451 0.10778 0.11032 Eigenvalues --- 0.11264 0.12294 0.12466 0.12881 0.12950 Eigenvalues --- 0.13103 0.13361 0.14237 0.15019 0.15683 Eigenvalues --- 0.15914 0.15923 0.15963 0.15991 0.16007 Eigenvalues --- 0.16014 0.16017 0.16029 0.16035 0.16040 Eigenvalues --- 0.16062 0.16080 0.16145 0.16204 0.16220 Eigenvalues --- 0.16688 0.17276 0.18319 0.21795 0.22050 Eigenvalues --- 0.22553 0.22765 0.23024 0.23506 0.24567 Eigenvalues --- 0.25154 0.30324 0.30452 0.30614 0.30967 Eigenvalues --- 0.34189 0.34197 0.34210 0.34256 0.34258 Eigenvalues --- 0.34269 0.34273 0.34297 0.34325 0.34359 Eigenvalues --- 0.34359 0.34373 0.34395 0.34411 0.34427 Eigenvalues --- 0.34440 0.34512 0.34537 0.34630 0.34866 Eigenvalues --- 0.36174 0.36311 0.36808 0.37040 0.37219 Eigenvalues --- 0.37235 0.37309 0.37421 0.37876 0.41701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.01270380D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.00766 -0.55836 -1.38477 1.84615 -0.91068 Iteration 1 RMS(Cart)= 0.00379652 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41787 -0.00001 -0.00016 -0.00007 -0.00022 4.41765 R2 4.41603 -0.00001 -0.00010 -0.00005 -0.00015 4.41588 R3 3.84268 0.00001 0.00002 -0.00001 0.00000 3.84268 R4 3.81580 0.00001 -0.00014 -0.00009 -0.00023 3.81557 R5 5.57702 0.00001 0.00132 0.00042 0.00174 5.57876 R6 5.62671 0.00000 -0.00040 -0.00002 -0.00042 5.62629 R7 4.03600 0.00000 -0.00003 -0.00003 -0.00006 4.03594 R8 3.99067 0.00000 -0.00002 0.00001 -0.00001 3.99066 R9 2.76643 0.00000 -0.00006 0.00003 -0.00003 2.76640 R10 2.75192 0.00000 0.00005 -0.00001 0.00005 2.75197 R11 2.06680 0.00000 0.00001 -0.00001 0.00000 2.06680 R12 2.06272 0.00000 0.00000 0.00001 0.00001 2.06273 R13 2.86937 0.00000 0.00003 -0.00002 0.00001 2.86938 R14 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R15 2.06876 0.00000 -0.00001 0.00000 0.00000 2.06876 R16 2.06638 0.00000 0.00001 0.00000 0.00000 2.06639 R17 2.06923 0.00000 -0.00001 0.00000 -0.00001 2.06923 R18 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 R19 2.87396 0.00000 -0.00003 0.00001 -0.00002 2.87394 R20 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R22 2.06644 0.00000 -0.00001 0.00001 -0.00001 2.06643 R23 2.75373 -0.00001 -0.00020 0.00000 -0.00020 2.75352 R24 2.77225 -0.00001 -0.00008 0.00000 -0.00008 2.77217 R25 2.06786 0.00000 0.00002 0.00000 0.00002 2.06788 R26 2.06860 0.00000 0.00005 0.00001 0.00006 2.06866 R27 2.87339 0.00000 0.00000 0.00001 0.00001 2.87340 R28 2.06097 0.00000 -0.00003 -0.00001 -0.00004 2.06093 R29 2.06544 0.00000 0.00001 0.00000 0.00001 2.06545 R30 2.86847 0.00000 -0.00006 -0.00001 -0.00007 2.86840 R31 2.06876 0.00000 0.00000 0.00000 0.00000 2.06875 R32 2.06712 0.00000 0.00001 0.00000 0.00001 2.06712 R33 2.06895 0.00000 0.00002 0.00000 0.00003 2.06897 R34 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R35 2.06665 0.00000 0.00001 0.00000 0.00001 2.06666 R36 2.06630 0.00000 0.00001 0.00000 0.00001 2.06631 R37 2.08063 0.00000 0.00000 0.00000 0.00001 2.08064 R38 2.07993 0.00000 0.00001 0.00000 0.00001 2.07994 R39 2.08141 0.00000 0.00002 -0.00001 0.00002 2.08142 R40 2.07847 0.00000 0.00002 -0.00001 0.00001 2.07848 R41 2.07820 0.00000 -0.00001 -0.00001 -0.00001 2.07819 R42 2.07713 0.00000 0.00001 0.00000 0.00001 2.07715 A1 1.91723 0.00000 0.00038 0.00011 0.00049 1.91772 A2 1.98684 0.00000 -0.00013 0.00000 -0.00012 1.98672 A3 1.89601 -0.00001 -0.00060 -0.00024 -0.00084 1.89517 A4 1.83708 0.00000 0.00028 0.00005 0.00033 1.83741 A5 2.09015 0.00001 -0.00043 -0.00003 -0.00046 2.08969 A6 1.73219 0.00001 0.00052 0.00011 0.00064 1.73282 A7 1.40278 0.00000 0.00004 -0.00002 0.00002 1.40280 A8 1.63262 0.00001 -0.00024 0.00007 -0.00017 1.63245 A9 1.90497 0.00001 0.00035 -0.00010 0.00026 1.90522 A10 1.62437 -0.00001 0.00002 0.00000 0.00002 1.62439 A11 1.90787 0.00002 -0.00028 0.00003 -0.00025 1.90762 A12 2.62028 -0.00002 0.00008 0.00000 0.00008 2.62037 A13 1.40530 0.00000 -0.00011 -0.00003 -0.00014 1.40516 A14 1.39567 0.00000 0.00022 0.00006 0.00028 1.39595 A15 2.11888 0.00000 -0.00012 0.00003 -0.00009 2.11879 A16 2.12088 -0.00001 0.00016 -0.00005 0.00010 2.12099 A17 2.01015 0.00001 0.00001 0.00002 0.00004 2.01019 A18 1.88381 0.00000 0.00004 -0.00003 0.00001 1.88382 A19 1.84184 0.00000 -0.00010 0.00010 0.00000 1.84185 A20 1.94093 0.00000 0.00006 0.00000 0.00005 1.94098 A21 1.89696 0.00000 0.00000 -0.00002 -0.00002 1.89694 A22 1.95965 0.00000 0.00001 -0.00004 -0.00003 1.95961 A23 1.93595 0.00000 -0.00001 0.00000 -0.00001 1.93594 A24 1.95736 0.00000 0.00001 0.00002 0.00003 1.95738 A25 1.90793 0.00000 0.00000 -0.00001 -0.00001 1.90791 A26 1.92877 0.00000 0.00003 -0.00002 0.00001 1.92878 A27 1.88159 0.00000 -0.00002 0.00001 -0.00001 1.88157 A28 1.90349 0.00000 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0.00000 -0.00018 -0.00005 -0.00023 1.96117 A48 1.87966 0.00000 -0.00001 0.00000 -0.00001 1.87965 A49 1.94286 0.00000 -0.00005 0.00000 -0.00005 1.94281 A50 1.95725 0.00000 0.00008 0.00002 0.00010 1.95735 A51 1.84151 0.00000 0.00030 0.00001 0.00031 1.84182 A52 1.88271 0.00000 -0.00017 -0.00001 -0.00017 1.88253 A53 1.93761 0.00000 -0.00034 -0.00007 -0.00041 1.93721 A54 1.88497 0.00000 0.00009 0.00003 0.00012 1.88509 A55 1.94664 0.00000 0.00014 0.00000 0.00014 1.94678 A56 1.96482 0.00000 0.00000 0.00003 0.00003 1.96485 A57 1.90627 0.00000 0.00021 0.00004 0.00025 1.90652 A58 1.93190 0.00000 -0.00025 -0.00006 -0.00031 1.93159 A59 1.95950 0.00000 -0.00020 -0.00005 -0.00025 1.95925 A60 1.88204 0.00000 -0.00004 0.00001 -0.00003 1.88202 A61 1.88049 0.00000 0.00015 0.00003 0.00018 1.88068 A62 1.90137 0.00000 0.00013 0.00004 0.00017 1.90155 A63 1.90583 0.00000 0.00010 0.00005 0.00015 1.90598 A64 1.93908 0.00000 -0.00015 -0.00003 -0.00017 1.93891 A65 1.95037 0.00000 -0.00003 -0.00003 -0.00006 1.95031 A66 1.89437 0.00000 0.00002 0.00001 0.00003 1.89440 A67 1.88414 0.00000 0.00003 0.00001 0.00004 1.88418 A68 1.88845 0.00000 0.00003 -0.00002 0.00001 1.88846 A69 1.91943 -0.00001 0.00003 -0.00007 -0.00004 1.91939 A70 1.97779 0.00000 0.00011 0.00006 0.00017 1.97796 A71 2.02479 0.00001 -0.00006 0.00002 -0.00004 2.02475 A72 1.84375 0.00000 -0.00006 -0.00002 -0.00008 1.84367 A73 1.82576 0.00000 -0.00004 0.00000 -0.00004 1.82572 A74 1.85790 0.00000 0.00000 0.00000 0.00001 1.85790 A75 1.96459 0.00001 0.00007 0.00003 0.00010 1.96469 A76 1.96811 0.00001 0.00000 0.00002 0.00002 1.96813 A77 1.96758 -0.00001 0.00002 -0.00007 -0.00005 1.96753 A78 1.85214 -0.00001 -0.00003 0.00002 -0.00001 1.85213 A79 1.85023 0.00000 -0.00005 0.00000 -0.00005 1.85017 A80 1.85158 0.00000 -0.00002 0.00000 -0.00001 1.85157 D1 -0.46538 0.00000 0.00075 0.00017 0.00093 -0.46445 D2 -2.52021 0.00000 0.00021 0.00003 0.00025 -2.51996 D3 1.85124 0.00000 0.00000 0.00003 0.00003 1.85127 D4 0.46177 0.00000 -0.00062 -0.00014 -0.00076 0.46101 D5 2.60756 0.00000 -0.00039 -0.00004 -0.00043 2.60713 D6 -1.74961 0.00001 0.00025 0.00012 0.00037 -1.74924 D7 1.84455 0.00000 0.00069 0.00047 0.00116 1.84571 D8 -1.00950 0.00000 0.00048 0.00047 0.00094 -1.00855 D9 -0.25596 0.00000 0.00010 0.00030 0.00040 -0.25556 D10 -3.11000 0.00000 -0.00011 0.00029 0.00018 -3.10982 D11 -2.42795 0.00000 0.00024 0.00026 0.00050 -2.42745 D12 1.00119 0.00000 0.00003 0.00025 0.00028 1.00148 D13 -3.08790 0.00000 -0.00219 -0.00063 -0.00283 -3.09072 D14 -0.27850 0.00000 0.00058 0.00004 0.00062 -0.27788 D15 -0.86668 0.00000 -0.00260 -0.00073 -0.00333 -0.87002 D16 1.94271 0.00000 0.00017 -0.00005 0.00012 1.94283 D17 1.11583 0.00000 -0.00208 -0.00060 -0.00268 1.11315 D18 -2.35796 0.00000 0.00069 0.00008 0.00077 -2.35719 D19 0.34268 0.00000 -0.00057 -0.00014 -0.00071 0.34197 D20 -1.27205 0.00001 -0.00063 -0.00013 -0.00076 -1.27281 D21 2.21419 0.00002 -0.00088 -0.00010 -0.00098 2.21320 D22 -0.34342 0.00000 0.00060 0.00015 0.00074 -0.34268 D23 1.28107 0.00001 0.00035 0.00021 0.00057 1.28164 D24 -2.21164 0.00000 0.00019 0.00026 0.00045 -2.21120 D25 -3.07731 0.00000 -0.00018 -0.00019 -0.00037 -3.07768 D26 -1.01832 -0.00001 -0.00017 -0.00022 -0.00040 -1.01871 D27 1.13901 0.00000 -0.00012 -0.00015 -0.00027 1.13874 D28 1.80031 0.00000 -0.00022 -0.00017 -0.00039 1.79992 D29 -2.42389 0.00000 -0.00020 -0.00021 -0.00041 -2.42430 D30 -0.26656 0.00000 -0.00015 -0.00013 -0.00029 -0.26685 D31 -0.63136 0.00000 0.00038 -0.00028 0.00009 -0.63127 D32 1.42763 0.00000 0.00039 -0.00032 0.00007 1.42770 D33 -2.69823 0.00000 0.00044 -0.00024 0.00020 -2.69803 D34 1.36944 0.00000 0.00416 0.00100 0.00516 1.37460 D35 -2.81887 0.00000 0.00418 0.00106 0.00524 -2.81364 D36 -0.72256 0.00000 0.00417 0.00103 0.00520 -0.71736 D37 2.87428 0.00000 0.00423 0.00096 0.00519 2.87947 D38 -1.31403 0.00001 0.00424 0.00102 0.00526 -1.30877 D39 0.78229 0.00000 0.00424 0.00099 0.00522 0.78751 D40 -1.02832 0.00000 0.00367 0.00107 0.00474 -1.02358 D41 1.06655 0.00000 0.00368 0.00113 0.00481 1.07136 D42 -3.12032 0.00000 0.00368 0.00110 0.00477 -3.11554 D43 -2.26600 0.00000 0.00042 -0.00001 0.00041 -2.26560 D44 -0.24020 0.00000 0.00038 0.00001 0.00039 -0.23981 D45 1.86041 0.00000 0.00034 0.00007 0.00041 1.86081 D46 0.60517 0.00000 0.00064 -0.00002 0.00062 0.60579 D47 2.63098 0.00000 0.00061 0.00000 0.00061 2.63158 D48 -1.55160 0.00000 0.00056 0.00006 0.00062 -1.55098 D49 -2.69302 0.00000 0.00010 0.00024 0.00035 -2.69267 D50 -0.68971 0.00000 0.00008 0.00026 0.00034 -0.68937 D51 1.42385 0.00000 0.00011 0.00023 0.00034 1.42418 D52 0.71933 0.00000 -0.00007 0.00024 0.00016 0.71949 D53 2.72264 0.00000 -0.00010 0.00026 0.00016 2.72280 D54 -1.44699 0.00000 -0.00007 0.00022 0.00015 -1.44683 D55 1.04607 0.00000 0.00016 -0.00007 0.00009 1.04616 D56 3.13188 0.00000 0.00013 -0.00005 0.00008 3.13195 D57 -1.08185 0.00000 0.00017 -0.00008 0.00009 -1.08176 D58 -1.06680 0.00000 0.00005 0.00001 0.00006 -1.06674 D59 1.01900 0.00000 0.00003 0.00002 0.00005 1.01905 D60 3.08847 0.00000 0.00007 -0.00001 0.00006 3.08853 D61 3.09014 0.00000 0.00006 0.00006 0.00012 3.09025 D62 -1.10725 0.00000 0.00004 0.00007 0.00011 -1.10714 D63 0.96222 0.00000 0.00007 0.00004 0.00012 0.96233 D64 1.10013 0.00000 0.00003 0.00013 0.00017 1.10030 D65 -3.10506 0.00000 -0.00002 0.00015 0.00013 -3.10493 D66 -1.01446 0.00000 0.00004 0.00009 0.00013 -1.01433 D67 -1.02477 0.00000 0.00004 0.00013 0.00017 -1.02460 D68 1.05323 0.00000 -0.00001 0.00014 0.00013 1.05336 D69 -3.13936 0.00000 0.00005 0.00008 0.00013 -3.13923 D70 -3.13247 0.00000 0.00003 0.00015 0.00018 -3.13230 D71 -1.05448 0.00000 -0.00003 0.00017 0.00014 -1.05434 D72 1.03612 0.00000 0.00003 0.00011 0.00014 1.03626 D73 -0.76744 0.00000 0.00235 0.00041 0.00276 -0.76469 D74 -2.76904 0.00000 0.00228 0.00039 0.00267 -2.76637 D75 1.34908 0.00000 0.00227 0.00039 0.00266 1.35174 D76 2.68826 0.00000 -0.00034 -0.00025 -0.00059 2.68767 D77 0.68666 0.00000 -0.00041 -0.00027 -0.00068 0.68599 D78 -1.47840 0.00000 -0.00042 -0.00027 -0.00069 -1.47909 D79 -0.18842 0.00000 -0.00665 -0.00180 -0.00844 -0.19686 D80 -2.19978 0.00000 -0.00682 -0.00183 -0.00865 -2.20843 D81 1.92304 0.00000 -0.00648 -0.00182 -0.00831 1.91473 D82 2.63999 0.00000 -0.00403 -0.00115 -0.00518 2.63481 D83 0.62862 0.00000 -0.00420 -0.00118 -0.00539 0.62324 D84 -1.53174 0.00000 -0.00387 -0.00117 -0.00504 -1.53679 D85 -3.12628 0.00000 0.00046 0.00002 0.00049 -3.12579 D86 -1.03739 0.00000 0.00046 0.00005 0.00052 -1.03687 D87 1.07369 0.00000 0.00038 -0.00001 0.00037 1.07406 D88 -1.07232 0.00000 0.00048 0.00001 0.00049 -1.07183 D89 1.01657 0.00000 0.00048 0.00004 0.00052 1.01708 D90 3.12764 0.00000 0.00040 -0.00002 0.00038 3.12802 D91 1.03491 0.00000 0.00049 0.00003 0.00051 1.03542 D92 3.12380 0.00000 0.00049 0.00006 0.00054 3.12434 D93 -1.04831 0.00000 0.00041 -0.00001 0.00040 -1.04791 D94 3.13762 0.00000 -0.00044 -0.00025 -0.00069 3.13693 D95 -1.07599 0.00000 -0.00050 -0.00025 -0.00075 -1.07674 D96 1.05293 0.00000 -0.00065 -0.00028 -0.00093 1.05201 D97 -1.09725 0.00000 -0.00019 -0.00028 -0.00047 -1.09773 D98 0.97232 0.00000 -0.00026 -0.00028 -0.00054 0.97179 D99 3.10125 0.00000 -0.00040 -0.00031 -0.00071 3.10054 D100 1.02491 0.00000 0.00002 -0.00022 -0.00020 1.02472 D101 3.09449 0.00000 -0.00004 -0.00022 -0.00026 3.09423 D102 -1.05977 0.00000 -0.00019 -0.00025 -0.00043 -1.06020 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.020851 0.001800 NO RMS Displacement 0.003797 0.001200 NO Predicted change in Energy=-7.814841D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623566 -0.357218 -0.019088 2 12 0 2.683143 -1.157065 0.555618 3 17 0 0.791871 -1.131075 -1.711014 4 17 0 0.110401 -1.147175 2.054027 5 8 0 -2.542380 -1.007876 -0.191562 6 6 0 -3.077636 -2.046623 0.690233 7 1 0 -3.551735 -2.808138 0.064520 8 1 0 -2.209083 -2.488879 1.181667 9 6 0 -4.037593 -1.460322 1.710184 10 1 0 -4.891582 -0.965554 1.236488 11 1 0 -4.425804 -2.263046 2.345305 12 1 0 -3.521360 -0.742957 2.354077 13 6 0 -3.332315 -0.741418 -1.385612 14 1 0 -4.389159 -0.751503 -1.099298 15 1 0 -3.074602 0.281360 -1.674720 16 6 0 -3.033543 -1.723122 -2.508063 17 1 0 -3.296977 -2.748049 -2.231282 18 1 0 -3.624949 -1.454314 -3.389706 19 1 0 -1.973899 -1.699288 -2.777042 20 8 0 -0.925149 1.621171 -0.287114 21 6 0 -1.719881 2.399413 0.654102 22 1 0 -2.597472 1.781612 0.867622 23 1 0 -2.064872 3.299624 0.135509 24 6 0 -0.052525 2.406594 -1.166679 25 1 0 0.793231 1.756898 -1.394711 26 1 0 0.321130 3.259129 -0.593800 27 6 0 -0.787209 2.827905 -2.426337 28 1 0 -0.112673 3.414715 -3.058085 29 1 0 -1.105266 1.951945 -2.999132 30 1 0 -1.663273 3.447197 -2.207942 31 6 0 -0.953092 2.728471 1.925237 32 1 0 -1.601373 3.297812 2.599874 33 1 0 -0.631921 1.817503 2.438079 34 1 0 -0.066769 3.334461 1.718278 35 6 0 2.854492 0.971123 0.608450 36 1 0 3.593071 1.270213 1.368256 37 1 0 3.211669 1.403292 -0.338702 38 1 0 1.939989 1.522788 0.877755 39 6 0 3.566968 -3.069614 0.699001 40 1 0 4.370844 -3.219364 -0.036599 41 1 0 4.016309 -3.257926 1.684921 42 1 0 2.847513 -3.883605 0.531684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.450270 0.000000 3 Cl 2.337719 2.952153 0.000000 4 Cl 2.336781 2.977303 3.826251 0.000000 5 O 2.033458 5.280779 3.666216 3.478408 0.000000 6 C 3.062627 5.830610 4.645137 3.582251 1.463918 7 H 3.819447 6.468456 4.983169 4.486444 2.079741 8 H 2.915417 5.108771 4.383715 2.818012 2.047001 9 C 3.982813 6.825928 5.927624 4.173984 2.461099 10 H 4.490268 7.607675 6.404436 5.071606 2.749522 11 H 4.866164 7.413724 6.705163 4.680509 3.399770 12 H 3.765358 6.473160 5.939660 3.666485 2.740231 13 C 3.058156 6.334578 4.155313 4.883446 1.456280 14 H 3.937259 7.274661 5.230807 5.508726 2.073718 15 H 3.025968 6.339961 4.116540 5.107692 2.035964 16 C 3.724068 6.510535 3.952164 5.570347 2.473660 17 H 4.213906 6.786743 4.427636 5.704112 2.785332 18 H 4.644674 7.446205 4.736116 6.609191 3.405787 19 H 3.351248 5.752275 3.018073 5.290403 2.736042 20 O 2.019112 4.631259 3.542670 3.770550 3.088115 21 C 3.042056 5.660817 4.936296 4.229421 3.605728 22 H 3.042557 6.051287 5.159531 4.161481 2.984317 23 H 3.933669 6.525505 5.585850 5.309100 4.346210 24 C 3.046590 4.811429 3.677555 4.798830 4.336916 25 H 2.892946 3.983306 2.905243 4.560010 4.496425 26 H 3.781628 5.138389 4.554521 5.144989 5.154495 27 C 3.995827 6.067568 4.321887 6.056453 4.773684 28 H 4.870728 6.463483 4.826697 6.855238 5.803425 29 H 3.800649 6.054274 3.842316 6.051182 4.325308 30 H 4.510615 6.908532 5.218740 6.512952 4.968530 31 C 3.662030 5.495039 5.582412 4.020974 4.578970 32 H 4.601556 6.510146 6.627701 4.794375 5.216950 33 H 3.281333 4.835428 5.285477 3.080235 4.306696 34 H 4.117882 5.393292 5.695465 4.497685 5.350890 35 C 3.775603 2.135728 3.748807 3.755917 5.803678 36 H 4.727926 2.716621 4.805707 4.294536 6.728037 37 H 4.232088 2.763074 3.763201 4.674174 6.240550 38 H 3.303113 2.799582 3.881094 3.443792 5.257312 39 C 5.043145 2.111764 4.155390 4.180876 6.509070 40 H 5.756415 2.729859 4.469191 5.178423 7.259983 41 H 5.731160 2.732449 5.143235 4.455068 7.183336 42 H 4.978669 2.731595 4.102655 4.159010 6.151735 6 7 8 9 10 6 C 0.000000 7 H 1.093706 0.000000 8 H 1.091550 1.775572 0.000000 9 C 1.518409 2.181943 2.163495 0.000000 10 H 2.181171 2.561995 3.085340 1.094751 0.000000 11 H 2.145615 2.502619 2.513744 1.094739 1.769155 12 H 2.159818 3.083499 2.478883 1.093484 1.782151 13 C 2.465269 2.534238 3.302452 3.255486 3.058915 14 H 2.569017 2.507090 3.601945 2.918768 2.398780 15 H 3.318511 3.577375 4.072136 3.926625 3.651212 16 C 3.214917 2.839712 3.857489 4.344051 4.248280 17 H 3.012533 2.310675 3.591504 4.212114 4.212538 18 H 4.158880 3.710779 4.896167 5.116560 4.821299 19 H 3.655252 3.434180 4.043530 4.944809 5.015941 20 O 4.363613 5.161529 4.549540 4.813742 4.974445 21 C 4.648875 5.551746 4.940955 4.624354 4.660672 22 H 3.862306 4.756196 4.299600 3.646093 3.598044 23 H 5.469530 6.286538 5.884047 5.387793 5.233945 24 C 5.694784 6.399513 5.842185 6.253811 6.368915 25 H 5.813550 6.468975 5.803295 6.582381 6.830231 26 H 6.430502 7.228015 6.526397 6.824956 6.954874 27 C 6.222546 6.753662 6.580851 6.787097 6.682252 28 H 7.257210 7.765418 7.564579 7.868123 7.776123 29 H 5.787072 6.166812 6.198259 6.513046 6.386585 30 H 6.370392 6.918063 6.857430 6.713631 6.462078 31 C 5.370330 6.392906 5.417670 5.206379 5.443519 32 H 5.864219 6.893081 5.988858 5.419092 5.555231 33 H 4.895708 5.962856 4.755096 4.782528 5.228187 34 H 6.251260 7.253373 6.228061 6.225548 6.480823 35 C 6.656096 7.457775 6.159544 7.390979 8.009170 36 H 7.480605 8.329522 6.915966 8.111706 8.775270 37 H 7.246790 7.977617 6.844346 8.059158 8.588093 38 H 6.160553 7.041115 5.779327 6.732263 7.279484 39 C 6.722897 7.151704 5.825203 7.838473 8.732871 40 H 7.575187 7.933889 6.731509 8.766259 9.617325 41 H 7.265034 7.752632 6.292869 8.252113 9.209049 42 H 6.205403 6.505785 5.285537 7.393636 8.300925 11 12 13 14 15 11 H 0.000000 12 H 1.768832 0.000000 13 C 4.175022 3.744464 0.000000 14 H 3.761834 3.560751 1.094987 0.000000 15 H 4.945741 4.180912 1.093652 1.768043 0.000000 16 C 5.077902 4.983883 1.520823 2.183199 2.171196 17 H 4.738631 5.009616 2.177837 2.541740 3.088127 18 H 5.846860 5.788593 2.147149 2.514743 2.501325 19 H 5.706847 5.444041 2.167692 3.089758 2.519847 20 O 5.854175 4.393781 3.547249 4.276516 2.888026 21 C 5.649842 4.001216 4.077400 4.486394 3.427073 22 H 4.678205 3.071899 3.461609 3.673634 2.990303 23 H 6.434321 4.835893 4.500026 4.831013 3.661475 24 C 7.298297 5.860735 4.551366 5.365120 3.729300 25 H 7.575354 6.238460 4.823048 5.765111 4.149186 26 H 7.852779 6.282627 5.475308 6.207054 4.643974 27 C 7.869290 6.563459 4.505634 5.248546 3.504566 28 H 8.946323 7.628688 5.516946 6.283514 4.528204 29 H 7.573317 6.461954 3.849338 4.658536 2.902276 30 H 7.808361 6.466985 4.583276 5.127244 3.506950 31 C 6.095197 4.339437 5.353741 5.750181 4.842401 32 H 6.242224 4.480467 5.932591 6.152445 5.435214 33 H 5.572525 3.861589 5.334867 5.764518 5.024096 34 H 7.122249 5.381800 6.075418 6.581557 5.466344 35 C 8.153479 6.829112 6.722027 7.639000 6.390836 36 H 8.817081 7.459211 7.719548 8.596055 7.395634 37 H 8.886896 7.562482 6.965596 7.936891 6.523870 38 H 7.550467 6.094215 6.168196 7.009939 5.762152 39 C 8.200322 7.641793 7.574048 8.479827 7.808587 40 H 9.163462 8.610157 8.203579 9.162823 8.388872 41 H 8.526146 7.974290 8.352440 9.202496 8.607831 42 H 7.669196 7.331257 7.193027 8.052303 7.568791 16 17 18 19 20 16 C 0.000000 17 H 1.093837 0.000000 18 H 1.095132 1.767275 0.000000 19 H 1.093510 1.774342 1.778015 0.000000 20 O 4.534560 5.338112 5.135524 4.280778 0.000000 21 C 5.359131 6.108112 5.901939 5.351320 1.457102 22 H 4.885547 5.532661 5.445344 5.078295 2.038584 23 H 5.758018 6.610153 6.120532 5.786220 2.072386 24 C 5.266910 6.183057 5.710576 4.810740 1.466968 25 H 5.290963 6.142003 5.814826 4.638218 2.048907 26 H 6.304051 7.201266 6.753161 5.883843 2.080907 27 C 5.075878 6.117863 5.226686 4.693261 2.459981 28 H 5.935602 6.985918 6.012778 5.449419 3.399293 29 H 4.179177 5.242436 4.254875 3.759701 2.738045 30 H 5.357230 6.407074 5.410134 5.187164 2.751141 31 C 6.618089 7.263795 7.272079 6.539000 2.474145 32 H 7.304239 7.922599 7.909023 7.349899 3.406334 33 H 6.539735 7.053348 7.322983 6.431656 2.747946 34 H 7.227921 7.939155 7.853949 7.013107 2.773766 35 C 7.186136 7.728964 7.990691 6.473484 3.938309 36 H 8.240020 8.750764 9.064275 7.549344 4.824701 37 H 7.313225 7.948457 8.013357 6.516258 4.142872 38 H 6.836352 7.438546 7.618589 6.249626 3.094449 39 C 7.460901 7.470188 8.429139 6.682953 6.569246 40 H 7.948070 7.989634 8.848245 7.076469 7.179211 41 H 8.344888 8.311485 9.348459 7.630272 7.218900 42 H 6.963804 6.832147 7.948051 6.242188 6.723538 21 22 23 24 25 21 C 0.000000 22 H 1.094274 0.000000 23 H 1.094686 1.767487 0.000000 24 C 2.468880 3.317490 2.557877 0.000000 25 H 3.305479 4.076227 3.590310 1.090599 0.000000 26 H 2.542065 3.582883 2.495303 1.092988 1.766646 27 C 3.246935 3.901531 2.901378 1.517894 2.170046 28 H 4.170646 4.924676 3.744779 2.144141 2.517108 29 H 3.731500 4.148190 3.544440 2.161678 2.493291 30 H 3.048336 3.620220 2.382188 2.182107 3.090771 31 C 1.520535 2.172344 2.182979 3.236444 3.875004 32 H 2.146438 2.508341 2.507575 4.168947 4.905635 33 H 2.169066 2.516151 3.090609 3.698244 4.089622 34 H 2.177054 3.088594 2.549272 3.030531 3.594302 35 C 4.792388 5.517968 5.463125 3.696269 2.979747 36 H 5.478373 6.231773 6.136000 4.583408 3.963579 37 H 5.128167 5.945121 5.626974 3.513847 2.662524 38 H 3.770031 4.544848 4.443758 2.988467 2.556162 39 C 7.606776 7.846219 8.520700 6.824247 5.947475 40 H 8.315326 8.624663 9.162165 7.245321 6.277497 41 H 8.122312 8.355060 9.076503 7.534841 6.709756 42 H 7.768680 7.864820 8.711329 7.131708 6.304470 26 27 28 29 30 26 H 0.000000 27 C 2.184619 0.000000 28 H 2.507009 1.094738 0.000000 29 H 3.086900 1.093873 1.768731 0.000000 30 H 2.564893 1.094854 1.768660 1.781328 0.000000 31 C 2.872419 4.355870 5.100072 4.987540 4.254890 32 H 3.727877 5.113362 5.851701 5.779822 4.810535 33 H 3.489826 4.970671 5.747045 5.459431 5.030417 34 H 2.345602 4.237153 4.777258 5.024319 4.239898 35 C 3.619158 5.091125 5.312126 5.445763 5.871388 36 H 4.302447 6.001017 6.158241 6.450830 6.719941 37 H 3.444477 4.730620 4.742585 5.100473 5.606840 38 H 2.793038 4.478612 4.825313 4.948535 5.119411 39 C 7.229093 7.969148 8.348770 7.792433 8.847291 40 H 7.660387 8.299748 8.558172 8.093628 9.250315 41 H 7.830641 8.775738 9.168901 8.678343 9.610968 42 H 7.659503 8.185686 8.655323 7.883195 9.032906 31 32 33 34 35 31 C 0.000000 32 H 1.095241 0.000000 33 H 1.093627 1.776888 0.000000 34 H 1.093446 1.770187 1.771629 0.000000 35 C 4.395441 5.406846 4.027279 3.918016 0.000000 36 H 4.806698 5.710542 4.392562 4.216404 1.101027 37 H 4.922068 5.948933 4.759755 4.325360 1.100655 38 H 3.304665 4.319450 3.022612 2.831204 1.101442 39 C 7.453347 8.418384 6.673752 7.433380 4.104068 40 H 8.220088 9.224530 7.518092 8.107072 4.502843 41 H 7.783936 8.681774 6.923386 7.754496 4.515913 42 H 7.752815 8.697284 6.945749 7.874104 4.855340 36 37 38 39 40 36 H 0.000000 37 H 1.754105 0.000000 38 H 1.742718 1.763864 0.000000 39 C 4.391205 4.605426 4.875363 0.000000 40 H 4.768108 4.775343 5.406764 1.099886 0.000000 41 H 4.558888 5.144847 5.274263 1.099731 1.758070 42 H 5.274235 5.370425 5.492945 1.099178 1.756331 41 42 41 H 0.000000 42 H 1.757132 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3386072 0.2544963 0.2229217 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.2656881701 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8791 LenP2D= 23797. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.12D-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= 0.000320 0.000866 -0.000338 Rot= 1.000000 -0.000093 -0.000086 0.000003 Ang= -0.01 deg. ExpMin= 4.04D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973228402 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8791 LenP2D= 23797. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000021297 0.000007311 0.000000585 2 12 -0.000005890 0.000002494 0.000021875 3 17 -0.000006523 -0.000007427 0.000000070 4 17 -0.000008833 0.000005098 0.000001390 5 8 -0.000021202 -0.000000413 0.000013697 6 6 0.000001872 -0.000005308 0.000008014 7 1 0.000000706 0.000000205 0.000008785 8 1 0.000004021 0.000001493 0.000002568 9 6 0.000003553 0.000004034 0.000005332 10 1 0.000002092 -0.000001527 0.000002115 11 1 0.000003805 0.000002633 0.000008167 12 1 0.000001654 0.000003089 0.000003565 13 6 0.000017192 -0.000011823 0.000006526 14 1 -0.000001680 -0.000003918 0.000005233 15 1 0.000001781 -0.000007861 -0.000002267 16 6 -0.000002647 -0.000014144 0.000007195 17 1 0.000000627 -0.000006795 0.000005173 18 1 0.000001777 -0.000009067 0.000004251 19 1 0.000001441 -0.000005413 0.000004452 20 8 -0.000012002 0.000002940 -0.000006405 21 6 -0.000004863 0.000003796 -0.000000994 22 1 -0.000001984 0.000001814 -0.000004458 23 1 -0.000000342 -0.000000932 -0.000006347 24 6 -0.000003182 -0.000003419 -0.000009334 25 1 0.000001719 0.000000393 -0.000006310 26 1 -0.000004354 -0.000000520 -0.000008271 27 6 -0.000005696 -0.000007033 -0.000010021 28 1 -0.000003824 -0.000006572 -0.000007610 29 1 -0.000002243 -0.000006645 -0.000004132 30 1 -0.000002696 -0.000006206 -0.000005888 31 6 -0.000002252 0.000005246 -0.000006745 32 1 -0.000002349 0.000004977 -0.000007398 33 1 0.000000452 0.000006588 -0.000003525 34 1 -0.000001739 0.000004419 -0.000009304 35 6 0.000002425 0.000001797 -0.000004229 36 1 -0.000002678 0.000005265 -0.000000469 37 1 0.000002971 0.000004480 -0.000003672 38 1 -0.000000224 0.000006098 -0.000011182 39 6 0.000021915 0.000016379 -0.000013699 40 1 0.000003801 0.000002338 0.000009457 41 1 0.000001341 0.000007143 0.000007961 42 1 0.000000764 0.000004993 0.000005844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021915 RMS 0.000006975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017284 RMS 0.000003922 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -1.16D-07 DEPred=-7.81D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 2.45D-02 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00113 0.00262 0.00370 0.00476 Eigenvalues --- 0.00512 0.00519 0.00526 0.00638 0.00748 Eigenvalues --- 0.00844 0.00927 0.01093 0.01297 0.01395 Eigenvalues --- 0.01603 0.01887 0.03094 0.03857 0.04179 Eigenvalues --- 0.04348 0.04477 0.04819 0.04898 0.05073 Eigenvalues --- 0.05321 0.05348 0.05399 0.05444 0.05503 Eigenvalues --- 0.05520 0.05530 0.05548 0.05584 0.05754 Eigenvalues --- 0.05809 0.05825 0.05864 0.05923 0.07063 Eigenvalues --- 0.08075 0.08820 0.09157 0.09484 0.09560 Eigenvalues --- 0.09662 0.09720 0.10497 0.10577 0.11116 Eigenvalues --- 0.11248 0.12100 0.12450 0.12878 0.12953 Eigenvalues --- 0.13057 0.13188 0.14073 0.15017 0.15701 Eigenvalues --- 0.15907 0.15918 0.15957 0.15973 0.16002 Eigenvalues --- 0.16014 0.16016 0.16025 0.16029 0.16040 Eigenvalues --- 0.16051 0.16089 0.16107 0.16200 0.16227 Eigenvalues --- 0.16761 0.16971 0.18877 0.21794 0.22028 Eigenvalues --- 0.22610 0.22776 0.22981 0.23515 0.24639 Eigenvalues --- 0.24874 0.30322 0.30453 0.30611 0.30952 Eigenvalues --- 0.34189 0.34192 0.34211 0.34256 0.34259 Eigenvalues --- 0.34269 0.34273 0.34295 0.34323 0.34359 Eigenvalues --- 0.34361 0.34373 0.34397 0.34406 0.34425 Eigenvalues --- 0.34440 0.34509 0.34545 0.34637 0.34867 Eigenvalues --- 0.36169 0.36355 0.36820 0.37028 0.37217 Eigenvalues --- 0.37237 0.37308 0.37370 0.37850 0.41678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-9.39328368D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.30401 0.24547 -1.27797 0.88230 -0.15380 Iteration 1 RMS(Cart)= 0.00075868 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41765 0.00000 -0.00001 -0.00001 -0.00002 4.41763 R2 4.41588 0.00000 -0.00001 0.00000 -0.00001 4.41586 R3 3.84268 0.00001 0.00010 0.00001 0.00010 3.84278 R4 3.81557 0.00001 0.00011 -0.00003 0.00007 3.81564 R5 5.57876 0.00001 0.00005 0.00021 0.00026 5.57902 R6 5.62629 0.00001 -0.00009 0.00003 -0.00005 5.62624 R7 4.03594 0.00000 -0.00001 -0.00002 -0.00003 4.03591 R8 3.99066 0.00000 -0.00002 0.00000 -0.00002 3.99064 R9 2.76640 0.00000 -0.00003 -0.00001 -0.00003 2.76637 R10 2.75197 -0.00001 0.00002 -0.00004 -0.00002 2.75195 R11 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 R12 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R13 2.86938 0.00000 0.00001 -0.00001 0.00001 2.86939 R14 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R15 2.06876 0.00000 0.00000 0.00000 0.00000 2.06875 R16 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R17 2.06923 0.00000 0.00000 0.00001 0.00001 2.06923 R18 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 R19 2.87394 0.00000 -0.00001 0.00001 -0.00001 2.87393 R20 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R22 2.06643 0.00000 0.00000 0.00000 0.00000 2.06644 R23 2.75352 0.00000 -0.00006 0.00002 -0.00004 2.75348 R24 2.77217 0.00000 -0.00004 0.00000 -0.00004 2.77213 R25 2.06788 0.00000 0.00001 0.00000 0.00001 2.06788 R26 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 R27 2.87340 0.00000 0.00002 -0.00001 0.00001 2.87341 R28 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 R29 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R30 2.86840 0.00000 0.00001 0.00000 0.00000 2.86841 R31 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R32 2.06712 0.00000 0.00001 -0.00001 0.00000 2.06712 R33 2.06897 0.00000 -0.00001 0.00000 0.00000 2.06897 R34 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R35 2.06666 0.00000 0.00000 0.00000 0.00000 2.06666 R36 2.06631 0.00000 -0.00001 0.00000 0.00000 2.06631 R37 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 R38 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 R39 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 R40 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 R41 2.07819 0.00000 -0.00001 0.00000 0.00000 2.07819 R42 2.07715 0.00000 0.00003 -0.00001 0.00002 2.07716 A1 1.91772 0.00000 -0.00009 0.00005 -0.00004 1.91768 A2 1.98672 0.00001 -0.00008 -0.00002 -0.00009 1.98662 A3 1.89517 0.00000 -0.00001 -0.00002 -0.00003 1.89514 A4 1.83741 -0.00001 -0.00002 -0.00006 -0.00007 1.83733 A5 2.08969 0.00001 0.00012 0.00006 0.00019 2.08987 A6 1.73282 0.00000 0.00008 -0.00003 0.00005 1.73287 A7 1.40280 0.00000 -0.00005 -0.00001 -0.00006 1.40274 A8 1.63245 0.00002 0.00006 0.00000 0.00005 1.63251 A9 1.90522 0.00000 0.00035 0.00003 0.00039 1.90561 A10 1.62439 0.00000 -0.00026 -0.00009 -0.00036 1.62403 A11 1.90762 0.00002 0.00042 0.00014 0.00055 1.90817 A12 2.62037 -0.00002 -0.00038 -0.00005 -0.00043 2.61993 A13 1.40516 0.00000 -0.00001 -0.00005 -0.00006 1.40510 A14 1.39595 0.00000 0.00002 -0.00001 0.00000 1.39595 A15 2.11879 0.00001 0.00001 0.00001 0.00002 2.11880 A16 2.12099 -0.00002 -0.00006 -0.00001 -0.00007 2.12092 A17 2.01019 0.00001 0.00007 -0.00002 0.00005 2.01024 A18 1.88382 0.00000 0.00004 -0.00002 0.00002 1.88383 A19 1.84185 0.00000 0.00000 -0.00002 -0.00002 1.84183 A20 1.94098 -0.00001 0.00003 -0.00004 -0.00001 1.94097 A21 1.89694 0.00000 -0.00001 0.00002 0.00001 1.89695 A22 1.95961 0.00000 -0.00004 0.00003 -0.00001 1.95960 A23 1.93594 0.00000 -0.00001 0.00003 0.00002 1.93595 A24 1.95738 0.00000 -0.00002 0.00000 -0.00001 1.95737 A25 1.90791 0.00000 0.00002 -0.00002 0.00000 1.90791 A26 1.92878 0.00000 0.00000 0.00001 0.00001 1.92879 A27 1.88157 0.00000 0.00000 0.00001 0.00000 1.88157 A28 1.90347 0.00000 -0.00001 0.00001 0.00000 1.90347 A29 1.88266 0.00000 0.00001 -0.00001 0.00000 1.88266 A30 1.88332 0.00000 0.00001 0.00000 0.00001 1.88333 A31 1.83386 0.00000 -0.00002 -0.00001 -0.00003 1.83383 A32 1.96111 0.00001 0.00002 0.00001 0.00003 1.96114 A33 1.88091 0.00000 -0.00001 0.00001 0.00000 1.88091 A34 1.95697 0.00000 0.00002 0.00000 0.00002 1.95700 A35 1.94151 0.00000 -0.00001 -0.00002 -0.00003 1.94148 A36 1.95064 0.00000 0.00002 0.00002 0.00004 1.95068 A37 1.90672 0.00000 -0.00001 -0.00002 -0.00002 1.90670 A38 1.93676 0.00000 -0.00001 -0.00001 -0.00002 1.93673 A39 1.87931 0.00000 -0.00002 0.00001 -0.00001 1.87930 A40 1.89235 0.00000 0.00002 0.00001 0.00003 1.89238 A41 1.89645 0.00000 0.00000 -0.00001 -0.00001 1.89644 A42 2.11654 0.00000 -0.00016 0.00002 -0.00014 2.11639 A43 2.11221 0.00000 0.00015 0.00005 0.00020 2.11241 A44 2.01062 0.00000 0.00005 0.00000 0.00005 2.01067 A45 1.83581 0.00000 0.00003 0.00000 0.00003 1.83584 A46 1.88084 0.00000 0.00004 -0.00002 0.00002 1.88085 A47 1.96117 0.00000 0.00004 -0.00004 0.00000 1.96117 A48 1.87965 0.00000 -0.00003 0.00002 -0.00001 1.87964 A49 1.94281 0.00000 -0.00004 0.00003 -0.00001 1.94280 A50 1.95735 0.00000 -0.00003 0.00001 -0.00002 1.95733 A51 1.84182 0.00000 -0.00002 0.00005 0.00003 1.84185 A52 1.88253 0.00000 0.00001 -0.00003 -0.00002 1.88251 A53 1.93721 0.00000 0.00005 -0.00004 0.00001 1.93722 A54 1.88509 0.00000 -0.00001 0.00000 -0.00001 1.88508 A55 1.94678 0.00000 -0.00003 0.00003 0.00000 1.94678 A56 1.96485 0.00000 -0.00001 -0.00001 -0.00002 1.96484 A57 1.90652 0.00000 0.00000 0.00000 -0.00001 1.90651 A58 1.93159 0.00000 0.00000 -0.00001 -0.00001 1.93159 A59 1.95925 0.00000 0.00005 -0.00004 0.00000 1.95925 A60 1.88202 0.00000 -0.00003 0.00002 -0.00001 1.88200 A61 1.88068 0.00000 0.00000 0.00001 0.00001 1.88069 A62 1.90155 0.00000 -0.00002 0.00003 0.00001 1.90156 A63 1.90598 0.00000 -0.00002 0.00001 -0.00001 1.90597 A64 1.93891 0.00000 -0.00001 0.00000 -0.00001 1.93890 A65 1.95031 0.00000 0.00003 -0.00001 0.00001 1.95032 A66 1.89440 0.00000 -0.00002 0.00001 -0.00001 1.89439 A67 1.88418 0.00000 0.00000 0.00001 0.00001 1.88419 A68 1.88846 0.00000 0.00002 -0.00001 0.00001 1.88847 A69 1.91939 0.00000 -0.00011 -0.00003 -0.00014 1.91925 A70 1.97796 0.00000 0.00004 0.00003 0.00007 1.97804 A71 2.02475 0.00000 0.00011 0.00000 0.00011 2.02486 A72 1.84367 0.00000 0.00001 0.00000 0.00002 1.84368 A73 1.82572 0.00000 -0.00002 0.00000 -0.00002 1.82570 A74 1.85790 0.00000 -0.00004 -0.00001 -0.00005 1.85785 A75 1.96469 0.00001 0.00010 -0.00001 0.00010 1.96479 A76 1.96813 0.00000 0.00013 -0.00009 0.00004 1.96816 A77 1.96753 -0.00001 -0.00014 0.00007 -0.00007 1.96746 A78 1.85213 0.00000 -0.00001 0.00001 0.00000 1.85213 A79 1.85017 0.00000 -0.00006 0.00002 -0.00004 1.85013 A80 1.85157 0.00000 -0.00004 0.00001 -0.00003 1.85154 D1 -0.46445 0.00000 -0.00018 -0.00003 -0.00021 -0.46466 D2 -2.51996 0.00000 -0.00005 0.00002 -0.00003 -2.51999 D3 1.85127 0.00001 -0.00009 0.00007 -0.00002 1.85125 D4 0.46101 0.00000 0.00018 0.00005 0.00023 0.46124 D5 2.60713 0.00000 0.00003 0.00002 0.00005 2.60718 D6 -1.74924 0.00000 0.00018 -0.00003 0.00015 -1.74909 D7 1.84571 0.00000 -0.00024 0.00006 -0.00019 1.84552 D8 -1.00855 0.00000 -0.00031 0.00013 -0.00018 -1.00873 D9 -0.25556 0.00001 -0.00008 0.00004 -0.00004 -0.25559 D10 -3.10982 0.00001 -0.00015 0.00012 -0.00003 -3.10985 D11 -2.42745 0.00000 -0.00024 0.00001 -0.00023 -2.42768 D12 1.00148 0.00000 -0.00031 0.00009 -0.00022 1.00125 D13 -3.09072 0.00000 -0.00008 -0.00019 -0.00027 -3.09099 D14 -0.27788 0.00000 0.00009 0.00006 0.00015 -0.27773 D15 -0.87002 0.00001 -0.00011 -0.00008 -0.00019 -0.87021 D16 1.94283 0.00001 0.00006 0.00017 0.00022 1.94305 D17 1.11315 0.00000 -0.00003 -0.00015 -0.00017 1.11298 D18 -2.35719 0.00000 0.00014 0.00010 0.00024 -2.35695 D19 0.34197 0.00000 0.00014 0.00002 0.00016 0.34213 D20 -1.27281 0.00001 0.00042 0.00011 0.00053 -1.27227 D21 2.21320 0.00002 0.00054 0.00016 0.00070 2.21390 D22 -0.34268 0.00000 -0.00014 -0.00001 -0.00016 -0.34283 D23 1.28164 0.00001 -0.00005 0.00000 -0.00004 1.28159 D24 -2.21120 0.00000 -0.00047 -0.00004 -0.00051 -2.21171 D25 -3.07768 0.00000 -0.00139 -0.00056 -0.00195 -3.07963 D26 -1.01871 0.00000 -0.00142 -0.00055 -0.00198 -1.02069 D27 1.13874 0.00000 -0.00135 -0.00053 -0.00189 1.13685 D28 1.79992 0.00000 -0.00132 -0.00055 -0.00187 1.79805 D29 -2.42430 0.00000 -0.00136 -0.00054 -0.00190 -2.42620 D30 -0.26685 0.00000 -0.00129 -0.00052 -0.00181 -0.26866 D31 -0.63127 -0.00001 -0.00101 -0.00058 -0.00159 -0.63286 D32 1.42770 -0.00001 -0.00105 -0.00057 -0.00162 1.42608 D33 -2.69803 -0.00001 -0.00098 -0.00055 -0.00153 -2.69957 D34 1.37460 0.00000 0.00025 0.00065 0.00090 1.37550 D35 -2.81364 0.00000 0.00042 0.00058 0.00100 -2.81264 D36 -0.71736 0.00000 0.00035 0.00058 0.00093 -0.71643 D37 2.87947 0.00000 0.00045 0.00069 0.00114 2.88061 D38 -1.30877 0.00000 0.00061 0.00063 0.00124 -1.30753 D39 0.78751 0.00000 0.00054 0.00063 0.00117 0.78868 D40 -1.02358 0.00000 -0.00005 0.00068 0.00063 -1.02295 D41 1.07136 0.00000 0.00012 0.00061 0.00073 1.07209 D42 -3.11554 0.00000 0.00005 0.00061 0.00066 -3.11488 D43 -2.26560 0.00000 0.00010 -0.00014 -0.00004 -2.26564 D44 -0.23981 0.00000 0.00011 -0.00014 -0.00003 -0.23984 D45 1.86081 0.00000 0.00011 -0.00014 -0.00003 1.86079 D46 0.60579 0.00000 0.00015 -0.00021 -0.00007 0.60573 D47 2.63158 0.00000 0.00015 -0.00021 -0.00006 2.63153 D48 -1.55098 0.00000 0.00015 -0.00021 -0.00006 -1.55104 D49 -2.69267 0.00000 0.00026 0.00009 0.00034 -2.69233 D50 -0.68937 0.00000 0.00023 0.00010 0.00033 -0.68904 D51 1.42418 0.00000 0.00022 0.00007 0.00029 1.42447 D52 0.71949 0.00000 0.00020 0.00015 0.00036 0.71985 D53 2.72280 0.00000 0.00018 0.00016 0.00034 2.72314 D54 -1.44683 0.00000 0.00016 0.00014 0.00030 -1.44653 D55 1.04616 0.00000 0.00014 -0.00002 0.00012 1.04628 D56 3.13195 0.00000 0.00013 -0.00002 0.00012 3.13207 D57 -1.08176 0.00000 0.00016 -0.00004 0.00012 -1.08164 D58 -1.06674 0.00000 0.00010 0.00002 0.00012 -1.06662 D59 1.01905 0.00000 0.00010 0.00001 0.00011 1.01917 D60 3.08853 0.00000 0.00012 0.00000 0.00012 3.08864 D61 3.09025 0.00000 0.00015 -0.00005 0.00010 3.09035 D62 -1.10714 0.00000 0.00015 -0.00005 0.00009 -1.10704 D63 0.96233 0.00000 0.00017 -0.00007 0.00010 0.96244 D64 1.10030 0.00000 0.00014 0.00009 0.00023 1.10052 D65 -3.10493 0.00000 0.00012 0.00010 0.00022 -3.10471 D66 -1.01433 0.00000 0.00011 0.00007 0.00018 -1.01415 D67 -1.02460 0.00000 0.00010 0.00007 0.00018 -1.02442 D68 1.05336 0.00000 0.00008 0.00009 0.00017 1.05353 D69 -3.13923 0.00000 0.00007 0.00006 0.00013 -3.13910 D70 -3.13230 0.00000 0.00012 0.00007 0.00018 -3.13211 D71 -1.05434 0.00000 0.00010 0.00008 0.00018 -1.05416 D72 1.03626 0.00000 0.00009 0.00005 0.00014 1.03640 D73 -0.76469 0.00000 0.00020 0.00020 0.00040 -0.76429 D74 -2.76637 0.00000 0.00020 0.00019 0.00039 -2.76598 D75 1.35174 0.00000 0.00019 0.00021 0.00040 1.35214 D76 2.68767 0.00000 0.00002 -0.00004 -0.00002 2.68765 D77 0.68599 0.00000 0.00002 -0.00005 -0.00003 0.68596 D78 -1.47909 0.00000 0.00001 -0.00003 -0.00002 -1.47911 D79 -0.19686 0.00000 0.00024 -0.00067 -0.00043 -0.19729 D80 -2.20843 0.00000 0.00025 -0.00068 -0.00043 -2.20886 D81 1.91473 0.00000 0.00022 -0.00062 -0.00040 1.91433 D82 2.63481 0.00000 0.00035 -0.00043 -0.00008 2.63473 D83 0.62324 0.00000 0.00037 -0.00045 -0.00008 0.62316 D84 -1.53679 0.00000 0.00034 -0.00038 -0.00005 -1.53684 D85 -3.12579 0.00000 0.00031 -0.00006 0.00025 -3.12554 D86 -1.03687 0.00000 0.00026 -0.00005 0.00022 -1.03665 D87 1.07406 0.00000 0.00031 -0.00007 0.00023 1.07430 D88 -1.07183 0.00000 0.00035 -0.00007 0.00027 -1.07156 D89 1.01708 0.00000 0.00030 -0.00006 0.00025 1.01733 D90 3.12802 0.00000 0.00035 -0.00008 0.00026 3.12828 D91 1.03542 0.00000 0.00025 -0.00002 0.00023 1.03566 D92 3.12434 0.00000 0.00021 0.00000 0.00021 3.12455 D93 -1.04791 0.00000 0.00025 -0.00003 0.00022 -1.04769 D94 3.13693 0.00000 0.00043 -0.00020 0.00023 3.13716 D95 -1.07674 0.00000 0.00039 -0.00019 0.00020 -1.07654 D96 1.05201 0.00000 0.00040 -0.00018 0.00022 1.05223 D97 -1.09773 0.00000 0.00042 -0.00014 0.00028 -1.09745 D98 0.97179 0.00000 0.00038 -0.00012 0.00025 0.97204 D99 3.10054 0.00000 0.00039 -0.00012 0.00027 3.10081 D100 1.02472 0.00000 0.00038 -0.00012 0.00026 1.02498 D101 3.09423 0.00000 0.00034 -0.00011 0.00023 3.09446 D102 -1.06020 0.00000 0.00035 -0.00010 0.00025 -1.05996 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003996 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-3.465745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623573 -0.357292 -0.019046 2 12 0 2.683045 -1.157493 0.555569 3 17 0 0.791577 -1.131418 -1.711077 4 17 0 0.110308 -1.147663 2.053933 5 8 0 -2.542510 -1.007770 -0.191481 6 6 0 -3.077801 -2.046603 0.690161 7 1 0 -3.552058 -2.807953 0.064366 8 1 0 -2.209243 -2.489036 1.181423 9 6 0 -4.037601 -1.460361 1.710302 10 1 0 -4.891629 -0.965516 1.236757 11 1 0 -4.425762 -2.263132 2.345392 12 1 0 -3.521261 -0.743077 2.354201 13 6 0 -3.332427 -0.741003 -1.385461 14 1 0 -4.389258 -0.750663 -1.099072 15 1 0 -3.074317 0.281679 -1.674555 16 6 0 -3.034113 -1.722760 -2.507984 17 1 0 -3.298094 -2.747584 -2.231353 18 1 0 -3.625339 -1.453540 -3.389623 19 1 0 -1.974445 -1.699414 -2.776914 20 8 0 -0.924862 1.621169 -0.287168 21 6 0 -1.719673 2.399348 0.654001 22 1 0 -2.597138 1.781415 0.867677 23 1 0 -2.064889 3.299439 0.135347 24 6 0 -0.052469 2.406593 -1.166931 25 1 0 0.793441 1.757063 -1.394881 26 1 0 0.321007 3.259329 -0.594235 27 6 0 -0.787307 2.827507 -2.426633 28 1 0 -0.112848 3.414133 -3.058634 29 1 0 -1.105391 1.951362 -2.999133 30 1 0 -1.663361 3.446842 -2.208331 31 6 0 -0.952855 2.728714 1.925045 32 1 0 -1.601291 3.297786 2.599760 33 1 0 -0.631272 1.817868 2.437848 34 1 0 -0.066799 3.335059 1.717986 35 6 0 2.853856 0.970706 0.609073 36 1 0 3.590957 1.269673 1.370364 37 1 0 3.212764 1.403175 -0.337288 38 1 0 1.938809 1.522243 0.876779 39 6 0 3.568101 -3.069472 0.698819 40 1 0 4.372750 -3.218396 -0.036100 41 1 0 4.016628 -3.258011 1.685064 42 1 0 2.849316 -3.883848 0.530433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.450251 0.000000 3 Cl 2.337710 2.952290 0.000000 4 Cl 2.336773 2.977275 3.826185 0.000000 5 O 2.033513 5.280808 3.666142 3.478347 0.000000 6 C 3.062675 5.830607 4.644953 3.582178 1.463900 7 H 3.819518 6.468524 4.982984 4.486408 2.079736 8 H 2.915443 5.108736 4.383446 2.817955 2.046969 9 C 3.982837 6.825849 5.927478 4.173848 2.461079 10 H 4.490353 7.607664 6.404379 5.071521 2.749546 11 H 4.866152 7.413572 6.704949 4.680294 3.399750 12 H 3.765332 6.473039 5.939517 3.666353 2.740167 13 C 3.058139 6.334585 4.155221 4.883362 1.456270 14 H 3.937204 7.274670 5.230734 5.508642 2.073717 15 H 3.025745 6.339707 4.116225 5.107492 2.035928 16 C 3.724247 6.510820 3.952297 5.570386 2.473675 17 H 4.214363 6.787440 4.428102 5.704439 2.785486 18 H 4.644690 7.446334 4.736077 6.609154 3.405780 19 H 3.351415 5.752507 3.018196 5.290341 2.735970 20 O 2.019152 4.631216 3.542656 3.770777 3.088246 21 C 3.041955 5.660807 4.936221 4.229648 3.605601 22 H 3.042253 6.051027 5.159259 4.161365 2.984017 23 H 3.933562 6.525619 5.585801 5.309347 4.345917 24 C 3.046779 4.811731 3.677775 4.799291 4.337013 25 H 2.893329 3.983654 2.905737 4.560529 4.496782 26 H 3.781934 5.139026 4.554935 5.145752 5.154617 27 C 3.995776 6.067709 4.321803 6.056662 4.773467 28 H 4.870686 6.463686 4.826585 6.855517 5.803193 29 H 3.800388 6.054183 3.842018 6.051062 4.324891 30 H 4.510605 6.908711 5.218663 6.513238 4.968315 31 C 3.662151 5.495256 5.582566 4.021595 4.579083 32 H 4.601486 6.510282 6.627743 4.794738 5.216774 33 H 3.281419 4.835334 5.285487 3.080862 4.307022 34 H 4.118341 5.394060 5.696024 4.498780 5.351204 35 C 3.775000 2.135713 3.749002 3.755284 5.803105 36 H 4.726494 2.716493 4.805939 4.292517 6.726480 37 H 4.232967 2.763117 3.764785 4.674393 6.241563 38 H 3.301660 2.799652 3.880085 3.443473 5.255889 39 C 5.043945 2.111755 4.156048 4.181628 6.510209 40 H 5.757556 2.729925 4.470551 5.179245 7.261669 41 H 5.731459 2.732467 5.143649 4.455218 7.183822 42 H 4.979908 2.731536 4.102990 4.160520 6.153436 6 7 8 9 10 6 C 0.000000 7 H 1.093706 0.000000 8 H 1.091549 1.775578 0.000000 9 C 1.518414 2.181939 2.163510 0.000000 10 H 2.181166 2.561937 3.085347 1.094751 0.000000 11 H 2.145618 2.502652 2.513726 1.094737 1.769155 12 H 2.159830 3.083505 2.478946 1.093485 1.782152 13 C 2.465286 2.534269 3.302432 3.255533 3.059010 14 H 2.569190 2.507376 3.602092 2.918889 2.398881 15 H 3.318552 3.577416 4.072079 3.926815 3.651555 16 C 3.214796 2.839524 3.857371 4.343935 4.248160 17 H 3.012499 2.310513 3.591585 4.211942 4.212233 18 H 4.158865 3.710775 4.896125 5.116565 4.821312 19 H 3.654935 3.433744 4.043151 4.944579 5.015787 20 O 4.363814 5.161672 4.549745 4.814027 4.974789 21 C 4.648903 5.551692 4.941068 4.624491 4.660817 22 H 3.862159 4.755994 4.299495 3.646103 3.598130 23 H 5.469367 6.286251 5.884009 5.387743 5.233871 24 C 5.694943 6.399586 5.842399 6.254045 6.369168 25 H 5.813931 6.469323 5.803690 6.582776 6.830664 26 H 6.430745 7.228160 6.526778 6.825235 6.955100 27 C 6.222356 6.753320 6.580699 6.787080 6.682283 28 H 7.256999 7.765027 7.564414 7.868108 7.776146 29 H 5.786624 6.166221 6.197796 6.512794 6.386434 30 H 6.370230 6.917715 6.857337 6.713668 6.462139 31 C 5.370660 6.393173 5.418155 5.206739 5.443806 32 H 5.864225 6.893022 5.989040 5.419105 5.555163 33 H 4.896330 5.963441 4.755841 4.783220 5.228813 34 H 6.251787 7.253832 6.228808 6.226025 6.481166 35 C 6.655469 7.457258 6.158926 7.390194 8.008462 36 H 7.478816 8.327984 6.914182 8.109472 8.773151 37 H 7.247608 7.978580 6.844995 8.059793 8.588917 38 H 6.159371 7.039902 5.778365 6.731133 7.278283 39 C 6.724161 7.153152 5.826449 7.839581 8.734015 40 H 7.577022 7.936065 6.733272 8.767816 9.618957 41 H 7.265552 7.753336 6.293364 8.252440 9.209426 42 H 6.207390 6.507869 5.287561 7.395607 8.302877 11 12 13 14 15 11 H 0.000000 12 H 1.768832 0.000000 13 C 4.175108 3.744427 0.000000 14 H 3.762077 3.560698 1.094990 0.000000 15 H 4.945952 4.181000 1.093652 1.768045 0.000000 16 C 5.077790 4.983767 1.520821 2.183214 2.171173 17 H 4.738452 5.009506 2.177861 2.541731 3.088128 18 H 5.846923 5.788532 2.147131 2.514803 2.501213 19 H 5.706554 5.443855 2.167674 3.089759 2.519850 20 O 5.854441 4.394062 3.547179 4.276309 2.887773 21 C 5.649995 4.001404 4.077031 4.485813 3.426624 22 H 4.678234 3.071941 3.461195 3.673039 2.989958 23 H 6.434300 4.835936 4.499409 4.830094 3.660815 24 C 7.298523 5.860999 4.551180 5.364756 3.728874 25 H 7.575731 6.238828 4.823195 5.765116 4.149039 26 H 7.853076 6.282958 5.475060 6.206569 4.643459 27 C 7.869255 6.563532 4.505101 5.247834 3.503894 28 H 8.946287 7.628791 5.516371 6.282761 4.527498 29 H 7.573029 6.461781 3.848695 4.657784 2.901554 30 H 7.808397 6.467141 4.582678 5.126404 3.506276 31 C 6.095598 4.339842 5.353574 5.749801 4.842076 32 H 6.242287 4.480531 5.932169 6.151752 5.434747 33 H 5.573264 3.862315 5.334956 5.764514 5.023963 34 H 7.122777 5.382312 6.075359 6.581230 5.466043 35 C 8.152628 6.828224 6.721474 7.638296 6.390066 36 H 8.814714 7.456725 7.718202 8.594400 7.394156 37 H 8.887388 7.562910 6.966757 7.937889 6.524831 38 H 7.549414 6.093178 6.166518 7.008175 5.760185 39 C 8.201417 7.642739 7.575175 8.481088 7.809278 40 H 9.165034 8.611396 8.205365 9.164737 8.390105 41 H 8.526416 7.974484 8.352967 9.203104 8.608015 42 H 7.671216 7.333132 7.194586 8.054135 7.569875 16 17 18 19 20 16 C 0.000000 17 H 1.093835 0.000000 18 H 1.095132 1.767266 0.000000 19 H 1.093510 1.774357 1.778009 0.000000 20 O 4.534625 5.338360 5.135332 4.280973 0.000000 21 C 5.358887 6.107994 5.901458 5.351256 1.457081 22 H 4.885210 5.532374 5.444881 5.078086 2.038591 23 H 5.757523 6.609731 6.119740 5.786015 2.072383 24 C 5.266894 6.183253 5.710200 4.810959 1.466950 25 H 5.291345 6.142653 5.814858 4.638797 2.048916 26 H 6.304005 7.201462 6.752701 5.884073 2.080876 27 C 5.075399 6.117501 5.225814 4.693080 2.459976 28 H 5.935037 6.985480 6.011770 5.449153 3.399280 29 H 4.178560 5.241901 4.253937 3.759362 2.737950 30 H 5.356634 6.406543 5.409117 5.186907 2.751241 31 C 6.618081 7.263996 7.271802 6.539142 2.474131 32 H 7.303965 7.922455 7.908512 7.349821 3.406311 33 H 6.539950 7.053845 7.322975 6.431884 2.747835 34 H 7.228091 7.939590 7.853760 7.013498 2.773866 35 C 7.186026 7.729177 7.990400 6.473557 3.937646 36 H 8.239405 8.750414 9.063570 7.549112 4.823234 37 H 7.314839 7.950318 8.014813 6.518050 4.143668 38 H 6.834955 7.437544 7.616903 6.248368 3.092761 39 C 7.462335 7.472225 8.430431 6.684130 6.569703 40 H 7.950393 7.992662 8.850438 7.078577 7.179771 41 H 8.345753 8.312882 9.349236 7.630952 7.219031 42 H 6.965415 6.834413 7.949490 6.243313 6.724441 21 22 23 24 25 21 C 0.000000 22 H 1.094278 0.000000 23 H 1.094688 1.767482 0.000000 24 C 2.468889 3.317501 2.557915 0.000000 25 H 3.305478 4.076246 3.590343 1.090603 0.000000 26 H 2.542053 3.582874 2.495275 1.092988 1.766644 27 C 3.246988 3.901573 2.901495 1.517895 2.170052 28 H 4.170771 4.924772 3.745014 2.144137 2.517004 29 H 3.731410 4.148061 3.544419 2.161676 2.493378 30 H 3.048501 3.620416 2.382389 2.182110 3.090781 31 C 1.520541 2.172342 2.182972 3.236474 3.874992 32 H 2.146435 2.508227 2.507640 4.169057 4.905683 33 H 2.169065 2.516226 3.090602 3.698113 4.089415 34 H 2.177065 3.088600 2.549192 3.030676 3.594443 35 C 4.791680 5.517015 5.462734 3.696307 2.979849 36 H 5.476507 6.229534 6.134640 4.583122 3.963613 37 H 5.128738 5.945584 5.627862 3.515239 2.663995 38 H 3.768744 4.543354 4.442718 2.987309 2.554887 39 C 7.607269 7.846642 8.521215 6.824723 5.947921 40 H 8.315822 8.625210 9.162683 7.245816 6.277972 41 H 8.122434 8.354988 9.076707 7.535195 6.710139 42 H 7.769780 7.865926 8.712354 7.132395 6.305025 26 27 28 29 30 26 H 0.000000 27 C 2.184609 0.000000 28 H 2.507081 1.094737 0.000000 29 H 3.086895 1.093875 1.768722 0.000000 30 H 2.564797 1.094852 1.768665 1.781336 0.000000 31 C 2.872463 4.355946 5.100241 4.987491 4.255035 32 H 3.728044 5.113547 5.852044 5.779825 4.810802 33 H 3.489724 4.970603 5.747011 5.459246 5.030482 34 H 2.345739 4.237288 4.777496 5.024390 4.239985 35 C 3.619539 5.091295 5.312602 5.445775 5.871479 36 H 4.302436 6.001103 6.158969 6.450805 6.719746 37 H 3.445808 4.732299 4.744404 5.102195 5.608384 38 H 2.792603 4.477494 4.824523 4.947119 5.118361 39 C 7.229753 7.969466 8.348950 7.792634 8.847715 40 H 7.660878 8.300227 8.558430 8.094194 9.250871 41 H 7.831253 8.775954 9.169118 8.678383 9.611235 42 H 7.660431 8.186058 8.655422 7.883350 9.033498 31 32 33 34 35 31 C 0.000000 32 H 1.095241 0.000000 33 H 1.093628 1.776882 0.000000 34 H 1.093445 1.770193 1.771637 0.000000 35 C 4.394703 5.406151 4.025943 3.917917 0.000000 36 H 4.804445 5.708248 4.389449 4.214954 1.101029 37 H 4.922153 5.949028 4.759198 4.325721 1.100656 38 H 3.303960 4.318973 3.021531 2.831323 1.101440 39 C 7.453967 8.418917 6.674208 7.434327 4.103808 40 H 8.220478 9.224833 7.518285 8.107661 4.502428 41 H 7.784229 8.681944 6.923453 7.755257 4.515732 42 H 7.754188 8.698614 6.947107 7.875698 4.855193 36 37 38 39 40 36 H 0.000000 37 H 1.754118 0.000000 38 H 1.742702 1.763831 0.000000 39 C 4.390863 4.604818 4.875460 0.000000 40 H 4.767820 4.774431 5.406577 1.099884 0.000000 41 H 4.558525 5.144196 5.274607 1.099728 1.758067 42 H 5.273926 5.370069 5.493160 1.099188 1.756314 41 42 41 H 0.000000 42 H 1.757118 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3386168 0.2544790 0.2229104 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.2644370985 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8790 LenP2D= 23797. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.12D-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= -0.000058 -0.000229 -0.000050 Rot= 1.000000 -0.000002 -0.000009 0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973228482 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8790 LenP2D= 23797. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000022480 0.000013025 -0.000002857 2 12 -0.000000366 0.000011386 0.000023352 3 17 -0.000001162 -0.000008868 -0.000000721 4 17 -0.000009158 0.000000942 0.000004364 5 8 -0.000007451 0.000008464 0.000008762 6 6 -0.000003001 -0.000005616 0.000012200 7 1 0.000001568 -0.000000060 0.000009455 8 1 0.000002408 0.000000062 0.000005063 9 6 0.000004135 0.000002778 0.000003719 10 1 0.000002223 -0.000001085 0.000002718 11 1 0.000003002 0.000002147 0.000008653 12 1 0.000002559 0.000001976 0.000003183 13 6 0.000013950 -0.000009866 0.000008828 14 1 -0.000001190 -0.000005522 0.000003765 15 1 0.000000014 -0.000007343 -0.000002605 16 6 -0.000003175 -0.000012350 0.000003924 17 1 0.000001843 -0.000007220 0.000006785 18 1 0.000001527 -0.000009861 0.000003967 19 1 0.000001458 -0.000006499 0.000004166 20 8 -0.000018187 -0.000016679 -0.000007627 21 6 -0.000005795 0.000016029 0.000005562 22 1 0.000000383 0.000000268 -0.000006047 23 1 -0.000000998 -0.000001149 -0.000006923 24 6 0.000000471 0.000000385 -0.000010153 25 1 -0.000002413 -0.000002443 -0.000003793 26 1 -0.000002777 0.000000359 -0.000008983 27 6 -0.000004559 -0.000009368 -0.000011109 28 1 -0.000004429 -0.000004909 -0.000007238 29 1 -0.000001428 -0.000006447 -0.000003627 30 1 -0.000004017 -0.000006446 -0.000005751 31 6 -0.000005098 0.000003575 -0.000007351 32 1 -0.000001298 0.000005956 -0.000007595 33 1 0.000000513 0.000006829 -0.000003553 34 1 -0.000001194 0.000003264 -0.000009156 35 6 0.000000589 0.000004386 -0.000007510 36 1 -0.000002020 0.000005347 -0.000000714 37 1 0.000002044 0.000003334 -0.000003931 38 1 0.000000551 0.000006646 -0.000009169 39 6 0.000007128 0.000001209 -0.000016424 40 1 0.000004066 0.000007307 0.000008210 41 1 0.000001661 0.000010975 0.000009283 42 1 0.000005143 0.000005080 0.000006877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023352 RMS 0.000007073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015904 RMS 0.000003734 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -8.04D-08 DEPred=-3.47D-08 R= 2.32D+00 Trust test= 2.32D+00 RLast= 6.58D-03 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00097 0.00246 0.00369 0.00470 Eigenvalues --- 0.00513 0.00519 0.00543 0.00641 0.00733 Eigenvalues --- 0.00822 0.00919 0.01037 0.01236 0.01408 Eigenvalues --- 0.01569 0.01741 0.03068 0.03688 0.04207 Eigenvalues --- 0.04345 0.04460 0.04832 0.04899 0.05051 Eigenvalues --- 0.05323 0.05354 0.05399 0.05460 0.05499 Eigenvalues --- 0.05516 0.05521 0.05551 0.05584 0.05684 Eigenvalues --- 0.05795 0.05810 0.05866 0.05917 0.07049 Eigenvalues --- 0.08217 0.08835 0.09145 0.09484 0.09547 Eigenvalues --- 0.09683 0.09719 0.10195 0.10609 0.11150 Eigenvalues --- 0.11466 0.11951 0.12509 0.12839 0.12926 Eigenvalues --- 0.12956 0.13181 0.13974 0.15068 0.15743 Eigenvalues --- 0.15776 0.15921 0.15937 0.15996 0.16003 Eigenvalues --- 0.16013 0.16017 0.16021 0.16027 0.16042 Eigenvalues --- 0.16049 0.16088 0.16097 0.16205 0.16241 Eigenvalues --- 0.16704 0.16801 0.18770 0.21843 0.22040 Eigenvalues --- 0.22597 0.22747 0.23055 0.23203 0.24626 Eigenvalues --- 0.24885 0.30339 0.30461 0.30619 0.30940 Eigenvalues --- 0.34180 0.34189 0.34212 0.34255 0.34258 Eigenvalues --- 0.34270 0.34273 0.34298 0.34323 0.34359 Eigenvalues --- 0.34363 0.34374 0.34397 0.34404 0.34427 Eigenvalues --- 0.34441 0.34504 0.34548 0.34637 0.34880 Eigenvalues --- 0.36138 0.36453 0.36839 0.37040 0.37215 Eigenvalues --- 0.37236 0.37310 0.37413 0.37934 0.41666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-8.96553179D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.70668 -1.38404 -1.17785 1.28007 -0.42486 Iteration 1 RMS(Cart)= 0.00248192 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41763 0.00000 -0.00015 0.00001 -0.00014 4.41749 R2 4.41586 0.00000 -0.00009 -0.00001 -0.00010 4.41577 R3 3.84278 0.00000 0.00013 -0.00001 0.00012 3.84290 R4 3.81564 0.00000 -0.00002 -0.00006 -0.00007 3.81557 R5 5.57902 0.00000 0.00106 0.00017 0.00123 5.58025 R6 5.62624 0.00001 -0.00003 -0.00002 -0.00005 5.62618 R7 4.03591 0.00000 -0.00006 -0.00002 -0.00008 4.03583 R8 3.99064 0.00000 -0.00001 0.00000 -0.00001 3.99063 R9 2.76637 0.00001 -0.00003 0.00004 0.00001 2.76638 R10 2.75195 -0.00001 -0.00005 0.00002 -0.00003 2.75192 R11 2.06680 0.00000 -0.00001 0.00000 -0.00001 2.06679 R12 2.06273 0.00000 0.00000 0.00000 0.00000 2.06272 R13 2.86939 0.00000 0.00000 -0.00001 0.00000 2.86938 R14 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R15 2.06875 0.00000 0.00000 0.00001 0.00000 2.06876 R16 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R17 2.06923 0.00000 0.00002 0.00000 0.00001 2.06925 R18 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 R19 2.87393 0.00000 0.00000 0.00001 0.00001 2.87395 R20 2.06705 0.00000 -0.00001 0.00000 -0.00001 2.06704 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R22 2.06644 0.00000 0.00001 0.00000 0.00000 2.06644 R23 2.75348 0.00001 -0.00010 0.00002 -0.00008 2.75341 R24 2.77213 0.00001 -0.00005 0.00001 -0.00003 2.77210 R25 2.06788 0.00000 0.00001 0.00000 0.00000 2.06789 R26 2.06866 0.00000 0.00002 0.00000 0.00003 2.06869 R27 2.87341 0.00000 0.00001 -0.00001 -0.00001 2.87340 R28 2.06094 0.00000 0.00000 -0.00001 -0.00001 2.06093 R29 2.06545 0.00000 0.00000 0.00000 0.00001 2.06546 R30 2.86841 0.00000 -0.00003 -0.00001 -0.00004 2.86837 R31 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R32 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R33 2.06897 0.00000 0.00001 0.00000 0.00001 2.06898 R34 2.06971 0.00000 0.00000 0.00000 0.00000 2.06970 R35 2.06666 0.00000 0.00001 0.00000 0.00001 2.06667 R36 2.06631 0.00000 0.00001 0.00000 0.00001 2.06632 R37 2.08064 0.00000 0.00000 0.00000 0.00001 2.08065 R38 2.07994 0.00000 0.00001 0.00000 0.00000 2.07994 R39 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 R40 2.07848 0.00000 -0.00001 0.00000 -0.00001 2.07847 R41 2.07819 0.00000 -0.00001 0.00000 -0.00001 2.07818 R42 2.07716 0.00000 0.00002 -0.00001 0.00002 2.07718 A1 1.91768 0.00000 0.00018 0.00005 0.00023 1.91791 A2 1.98662 0.00001 0.00000 -0.00003 -0.00004 1.98659 A3 1.89514 0.00000 -0.00039 -0.00008 -0.00048 1.89466 A4 1.83733 -0.00001 -0.00002 -0.00006 -0.00008 1.83725 A5 2.08987 0.00001 0.00006 0.00011 0.00017 2.09004 A6 1.73287 -0.00001 0.00019 0.00001 0.00021 1.73308 A7 1.40274 0.00000 -0.00009 0.00001 -0.00009 1.40265 A8 1.63251 0.00002 0.00014 0.00002 0.00016 1.63267 A9 1.90561 -0.00001 0.00011 -0.00002 0.00010 1.90571 A10 1.62403 0.00000 -0.00022 -0.00004 -0.00026 1.62377 A11 1.90817 0.00001 0.00041 0.00014 0.00055 1.90872 A12 2.61993 -0.00001 -0.00028 -0.00008 -0.00035 2.61958 A13 1.40510 0.00000 -0.00011 -0.00005 -0.00016 1.40494 A14 1.39595 0.00000 0.00010 -0.00001 0.00009 1.39605 A15 2.11880 0.00001 0.00002 0.00006 0.00008 2.11889 A16 2.12092 -0.00001 -0.00012 -0.00004 -0.00016 2.12075 A17 2.01024 0.00000 0.00007 -0.00001 0.00006 2.01030 A18 1.88383 0.00000 -0.00001 0.00003 0.00002 1.88386 A19 1.84183 0.00000 0.00000 0.00002 0.00002 1.84184 A20 1.94097 0.00000 -0.00006 0.00003 -0.00003 1.94094 A21 1.89695 0.00000 0.00002 -0.00002 0.00000 1.89695 A22 1.95960 0.00000 -0.00003 -0.00002 -0.00004 1.95956 A23 1.93595 0.00000 0.00007 -0.00004 0.00003 1.93598 A24 1.95737 0.00000 -0.00003 -0.00001 -0.00004 1.95733 A25 1.90791 0.00000 0.00000 0.00003 0.00003 1.90794 A26 1.92879 0.00000 0.00002 -0.00002 0.00000 1.92879 A27 1.88157 0.00000 0.00001 0.00000 0.00001 1.88158 A28 1.90347 0.00000 0.00001 0.00000 0.00001 1.90348 A29 1.88266 0.00000 -0.00001 0.00000 -0.00001 1.88265 A30 1.88333 0.00000 0.00000 0.00001 0.00001 1.88333 A31 1.83383 0.00000 -0.00004 0.00003 -0.00001 1.83382 A32 1.96114 0.00000 0.00007 0.00003 0.00010 1.96124 A33 1.88091 0.00000 0.00000 -0.00002 -0.00002 1.88090 A34 1.95700 0.00000 0.00005 -0.00003 0.00002 1.95702 A35 1.94148 0.00000 -0.00008 -0.00002 -0.00010 1.94137 A36 1.95068 0.00000 0.00010 -0.00001 0.00009 1.95077 A37 1.90670 0.00000 -0.00006 0.00002 -0.00004 1.90665 A38 1.93673 0.00000 -0.00006 0.00000 -0.00006 1.93667 A39 1.87930 0.00000 -0.00001 0.00000 -0.00001 1.87928 A40 1.89238 0.00000 0.00007 0.00000 0.00007 1.89244 A41 1.89644 0.00000 -0.00004 0.00000 -0.00004 1.89640 A42 2.11639 0.00001 0.00008 0.00007 0.00015 2.11654 A43 2.11241 -0.00001 0.00032 0.00000 0.00032 2.11273 A44 2.01067 0.00000 0.00005 0.00000 0.00004 2.01071 A45 1.83584 0.00000 0.00010 -0.00001 0.00009 1.83593 A46 1.88085 0.00000 0.00000 0.00002 0.00002 1.88087 A47 1.96117 0.00000 -0.00013 -0.00004 -0.00016 1.96101 A48 1.87964 0.00000 0.00000 0.00001 0.00001 1.87965 A49 1.94280 0.00000 0.00001 -0.00001 0.00000 1.94280 A50 1.95733 0.00000 0.00002 0.00003 0.00005 1.95738 A51 1.84185 0.00000 0.00020 0.00000 0.00020 1.84204 A52 1.88251 0.00000 -0.00011 0.00001 -0.00010 1.88241 A53 1.93722 0.00000 -0.00018 -0.00004 -0.00022 1.93700 A54 1.88508 0.00000 0.00005 0.00001 0.00006 1.88514 A55 1.94678 0.00000 0.00006 0.00001 0.00007 1.94686 A56 1.96484 0.00000 0.00000 0.00000 0.00001 1.96484 A57 1.90651 0.00000 0.00009 0.00004 0.00013 1.90664 A58 1.93159 0.00000 -0.00014 -0.00003 -0.00017 1.93142 A59 1.95925 0.00000 -0.00012 -0.00006 -0.00017 1.95908 A60 1.88200 0.00000 -0.00001 0.00001 -0.00001 1.88199 A61 1.88069 0.00000 0.00009 0.00002 0.00011 1.88080 A62 1.90156 0.00000 0.00009 0.00003 0.00012 1.90168 A63 1.90597 0.00000 0.00006 0.00003 0.00010 1.90607 A64 1.93890 0.00000 -0.00006 -0.00002 -0.00008 1.93882 A65 1.95032 0.00000 -0.00004 -0.00002 -0.00006 1.95027 A66 1.89439 0.00000 0.00000 0.00001 0.00001 1.89440 A67 1.88419 0.00000 0.00004 0.00001 0.00005 1.88424 A68 1.88847 0.00000 0.00000 -0.00002 -0.00002 1.88846 A69 1.91925 0.00000 -0.00015 -0.00006 -0.00021 1.91904 A70 1.97804 0.00000 0.00012 0.00001 0.00014 1.97817 A71 2.02486 0.00000 0.00007 0.00008 0.00015 2.02502 A72 1.84368 0.00000 -0.00002 -0.00001 -0.00002 1.84366 A73 1.82570 0.00000 -0.00001 -0.00001 -0.00003 1.82567 A74 1.85785 0.00000 -0.00003 -0.00002 -0.00005 1.85781 A75 1.96479 0.00000 0.00018 -0.00003 0.00015 1.96494 A76 1.96816 -0.00001 0.00003 -0.00004 -0.00001 1.96816 A77 1.96746 0.00000 -0.00017 0.00005 -0.00012 1.96734 A78 1.85213 0.00000 0.00002 0.00000 0.00002 1.85215 A79 1.85013 0.00000 -0.00003 0.00001 -0.00003 1.85011 A80 1.85154 0.00000 -0.00003 0.00001 -0.00002 1.85152 D1 -0.46466 0.00000 0.00011 -0.00001 0.00010 -0.46456 D2 -2.51999 0.00000 0.00002 0.00006 0.00007 -2.51992 D3 1.85125 0.00001 0.00002 0.00010 0.00013 1.85138 D4 0.46124 0.00000 -0.00003 0.00002 -0.00001 0.46123 D5 2.60718 0.00001 0.00005 -0.00002 0.00002 2.60720 D6 -1.74909 0.00000 0.00031 0.00000 0.00031 -1.74878 D7 1.84552 0.00000 0.00046 0.00029 0.00075 1.84627 D8 -1.00873 0.00000 0.00056 0.00024 0.00080 -1.00793 D9 -0.25559 0.00001 0.00026 0.00029 0.00054 -0.25505 D10 -3.10985 0.00001 0.00036 0.00024 0.00060 -3.10925 D11 -2.42768 0.00000 0.00011 0.00019 0.00030 -2.42738 D12 1.00125 0.00000 0.00021 0.00014 0.00035 1.00160 D13 -3.09099 0.00000 -0.00130 -0.00015 -0.00145 -3.09244 D14 -0.27773 0.00000 0.00031 0.00011 0.00043 -0.27731 D15 -0.87021 0.00001 -0.00137 -0.00007 -0.00145 -0.87165 D16 1.94305 0.00001 0.00024 0.00019 0.00043 1.94348 D17 1.11298 0.00000 -0.00124 -0.00009 -0.00133 1.11164 D18 -2.35695 0.00000 0.00038 0.00017 0.00055 -2.35641 D19 0.34213 0.00000 -0.00010 0.00000 -0.00010 0.34203 D20 -1.27227 0.00001 0.00015 0.00004 0.00019 -1.27208 D21 2.21390 0.00001 0.00029 0.00015 0.00044 2.21435 D22 -0.34283 0.00000 0.00012 0.00000 0.00012 -0.34271 D23 1.28159 0.00001 0.00029 0.00003 0.00032 1.28192 D24 -2.21171 0.00001 0.00006 0.00003 0.00008 -2.21162 D25 -3.07963 0.00000 -0.00175 -0.00056 -0.00232 -3.08194 D26 -1.02069 0.00000 -0.00180 -0.00061 -0.00241 -1.02309 D27 1.13685 0.00000 -0.00168 -0.00055 -0.00223 1.13463 D28 1.79805 0.00000 -0.00166 -0.00057 -0.00222 1.79582 D29 -2.42620 0.00000 -0.00170 -0.00061 -0.00231 -2.42851 D30 -0.26866 0.00000 -0.00158 -0.00056 -0.00213 -0.27079 D31 -0.63286 0.00000 -0.00165 -0.00071 -0.00236 -0.63522 D32 1.42608 -0.00001 -0.00169 -0.00075 -0.00244 1.42363 D33 -2.69957 0.00000 -0.00157 -0.00069 -0.00227 -2.70183 D34 1.37550 0.00000 0.00288 0.00078 0.00366 1.37916 D35 -2.81264 0.00000 0.00305 0.00073 0.00378 -2.80886 D36 -0.71643 0.00000 0.00291 0.00075 0.00367 -0.71276 D37 2.88061 0.00000 0.00295 0.00083 0.00377 2.88438 D38 -1.30753 0.00000 0.00312 0.00078 0.00390 -1.30363 D39 0.78868 0.00000 0.00298 0.00080 0.00378 0.79246 D40 -1.02295 0.00000 0.00279 0.00093 0.00372 -1.01923 D41 1.07209 0.00000 0.00297 0.00088 0.00385 1.07594 D42 -3.11488 0.00000 0.00283 0.00090 0.00373 -3.11115 D43 -2.26564 0.00000 -0.00029 -0.00010 -0.00039 -2.26603 D44 -0.23984 0.00000 -0.00026 -0.00010 -0.00037 -0.24020 D45 1.86079 0.00000 -0.00021 -0.00012 -0.00033 1.86045 D46 0.60573 0.00000 -0.00041 -0.00006 -0.00047 0.60525 D47 2.63153 0.00000 -0.00039 -0.00006 -0.00045 2.63108 D48 -1.55104 0.00000 -0.00034 -0.00008 -0.00042 -1.55145 D49 -2.69233 0.00000 0.00068 0.00001 0.00069 -2.69164 D50 -0.68904 0.00000 0.00066 0.00001 0.00067 -0.68837 D51 1.42447 0.00000 0.00057 0.00002 0.00060 1.42507 D52 0.71985 0.00000 0.00078 -0.00005 0.00074 0.72059 D53 2.72314 0.00000 0.00076 -0.00005 0.00072 2.72385 D54 -1.44653 0.00000 0.00068 -0.00004 0.00064 -1.44590 D55 1.04628 0.00000 0.00015 -0.00006 0.00010 1.04638 D56 3.13207 0.00000 0.00015 -0.00004 0.00010 3.13217 D57 -1.08164 0.00000 0.00015 -0.00004 0.00011 -1.08153 D58 -1.06662 0.00000 0.00022 -0.00010 0.00012 -1.06650 D59 1.01917 0.00000 0.00022 -0.00009 0.00012 1.01929 D60 3.08864 0.00000 0.00022 -0.00009 0.00013 3.08878 D61 3.09035 0.00000 0.00016 -0.00004 0.00012 3.09048 D62 -1.10704 0.00000 0.00015 -0.00003 0.00013 -1.10692 D63 0.96244 0.00000 0.00015 -0.00002 0.00014 0.96257 D64 1.10052 0.00000 0.00049 -0.00009 0.00040 1.10092 D65 -3.10471 0.00000 0.00049 -0.00009 0.00041 -3.10430 D66 -1.01415 0.00000 0.00037 -0.00007 0.00030 -1.01386 D67 -1.02442 0.00000 0.00040 -0.00010 0.00030 -1.02412 D68 1.05353 0.00000 0.00041 -0.00009 0.00031 1.05384 D69 -3.13910 0.00000 0.00028 -0.00008 0.00020 -3.13890 D70 -3.13211 0.00000 0.00043 -0.00004 0.00038 -3.13173 D71 -1.05416 0.00000 0.00043 -0.00004 0.00039 -1.05377 D72 1.03640 0.00000 0.00031 -0.00003 0.00028 1.03667 D73 -0.76429 0.00000 0.00110 0.00013 0.00123 -0.76306 D74 -2.76598 0.00000 0.00105 0.00012 0.00117 -2.76481 D75 1.35214 0.00000 0.00111 0.00010 0.00121 1.35335 D76 2.68765 0.00000 -0.00048 -0.00011 -0.00059 2.68706 D77 0.68596 0.00000 -0.00053 -0.00013 -0.00065 0.68530 D78 -1.47911 0.00000 -0.00047 -0.00015 -0.00062 -1.47973 D79 -0.19729 0.00000 -0.00395 -0.00096 -0.00491 -0.20220 D80 -2.20886 0.00000 -0.00405 -0.00098 -0.00503 -2.21389 D81 1.91433 0.00000 -0.00386 -0.00097 -0.00483 1.90950 D82 2.63473 0.00000 -0.00242 -0.00070 -0.00313 2.63160 D83 0.62316 0.00000 -0.00252 -0.00072 -0.00324 0.61992 D84 -1.53684 0.00000 -0.00233 -0.00071 -0.00304 -1.53988 D85 -3.12554 0.00000 0.00030 -0.00007 0.00023 -3.12532 D86 -1.03665 0.00000 0.00031 -0.00005 0.00025 -1.03640 D87 1.07430 0.00000 0.00024 -0.00009 0.00014 1.07444 D88 -1.07156 0.00000 0.00035 -0.00011 0.00024 -1.07132 D89 1.01733 0.00000 0.00036 -0.00009 0.00026 1.01760 D90 3.12828 0.00000 0.00029 -0.00013 0.00015 3.12844 D91 1.03566 0.00000 0.00038 -0.00009 0.00029 1.03594 D92 3.12455 0.00000 0.00038 -0.00007 0.00032 3.12486 D93 -1.04769 0.00000 0.00031 -0.00011 0.00020 -1.04748 D94 3.13716 0.00000 -0.00028 -0.00021 -0.00049 3.13667 D95 -1.07654 0.00000 -0.00032 -0.00020 -0.00052 -1.07706 D96 1.05223 0.00000 -0.00038 -0.00023 -0.00061 1.05162 D97 -1.09745 0.00000 -0.00011 -0.00023 -0.00034 -1.09779 D98 0.97204 0.00000 -0.00015 -0.00021 -0.00037 0.97167 D99 3.10081 0.00000 -0.00021 -0.00024 -0.00045 3.10035 D100 1.02498 0.00000 0.00000 -0.00021 -0.00020 1.02477 D101 3.09446 0.00000 -0.00004 -0.00019 -0.00023 3.09423 D102 -1.05996 0.00000 -0.00010 -0.00022 -0.00032 -1.06027 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.013266 0.001800 NO RMS Displacement 0.002482 0.001200 NO Predicted change in Energy=-5.419128D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623507 -0.356859 -0.018845 2 12 0 2.683235 -1.157711 0.554955 3 17 0 0.791014 -1.129704 -1.711885 4 17 0 0.110618 -1.148576 2.053476 5 8 0 -2.542576 -1.007160 -0.191238 6 6 0 -3.078028 -2.046013 0.690287 7 1 0 -3.552751 -2.807030 0.064450 8 1 0 -2.209523 -2.488900 1.181228 9 6 0 -4.037380 -1.459635 1.710768 10 1 0 -4.891367 -0.964472 1.237481 11 1 0 -4.425631 -2.262363 2.345859 12 1 0 -3.520658 -0.742594 2.354630 13 6 0 -3.332321 -0.740157 -1.385259 14 1 0 -4.389161 -0.748958 -1.098845 15 1 0 -3.073477 0.282261 -1.674632 16 6 0 -3.034757 -1.722305 -2.507646 17 1 0 -3.299767 -2.746872 -2.231065 18 1 0 -3.625563 -1.452538 -3.389401 19 1 0 -1.975023 -1.699902 -2.776403 20 8 0 -0.924284 1.621752 -0.286148 21 6 0 -1.720075 2.399612 0.654393 22 1 0 -2.597310 1.781249 0.867775 23 1 0 -2.065520 3.299431 0.135389 24 6 0 -0.052460 2.407522 -1.166137 25 1 0 0.795811 1.760017 -1.391023 26 1 0 0.317339 3.262736 -0.594744 27 6 0 -0.786389 2.823232 -2.428070 28 1 0 -0.112832 3.410713 -3.060239 29 1 0 -1.100441 1.944681 -2.999102 30 1 0 -1.664913 3.440039 -2.212521 31 6 0 -0.953981 2.729563 1.925719 32 1 0 -1.603008 3.298188 2.600242 33 1 0 -0.631946 1.818914 2.438596 34 1 0 -0.068249 3.336472 1.718911 35 6 0 2.854106 0.970384 0.610640 36 1 0 3.589618 1.268415 1.373838 37 1 0 3.215179 1.403757 -0.334486 38 1 0 1.938633 1.521912 0.876901 39 6 0 3.568931 -3.069536 0.696187 40 1 0 4.376030 -3.216293 -0.036468 41 1 0 4.014298 -3.260360 1.683420 42 1 0 2.851061 -3.883813 0.523413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.450385 0.000000 3 Cl 2.337637 2.952939 0.000000 4 Cl 2.336722 2.977248 3.826387 0.000000 5 O 2.033577 5.280963 3.666089 3.478244 0.000000 6 C 3.062807 5.830913 4.645379 3.582059 1.463903 7 H 3.819784 6.469032 4.983682 4.486310 2.079751 8 H 2.915686 5.109145 4.384146 2.817861 2.046984 9 C 3.982738 6.825960 5.927630 4.173739 2.461056 10 H 4.490231 7.607745 6.404336 5.071449 2.749523 11 H 4.866099 7.413742 6.705340 4.680124 3.399749 12 H 3.765057 6.472977 5.939437 3.666290 2.740088 13 C 3.058052 6.334485 4.154555 4.883190 1.456254 14 H 3.937041 7.274676 5.230201 5.508615 2.073715 15 H 3.025303 6.339110 4.114527 5.107304 2.035908 16 C 3.724608 6.511046 3.952333 5.570134 2.473747 17 H 4.215264 6.788495 4.429365 5.704610 2.785827 18 H 4.644729 7.446194 4.735445 6.608809 3.405800 19 H 3.351789 5.752503 3.018159 5.289763 2.735889 20 O 2.019113 4.631097 3.541960 3.770886 3.088536 21 C 3.042012 5.661587 4.935677 4.230662 3.605232 22 H 3.041956 6.051404 5.158394 4.162047 2.983241 23 H 3.933401 6.526318 5.584752 5.310311 4.345227 24 C 3.046994 4.812180 3.677127 4.799826 4.337183 25 H 2.894564 3.982755 2.907484 4.560041 4.499064 26 H 3.783955 5.143892 4.556962 5.149317 5.154991 27 C 3.992978 6.065034 4.315881 6.055092 4.770693 28 H 4.868826 6.462052 4.821865 6.854716 5.801071 29 H 3.795587 6.047508 3.832281 6.046772 4.321715 30 H 4.507014 6.906853 5.211984 6.512037 4.963211 31 C 3.662860 5.497202 5.583110 4.023637 4.579109 32 H 4.602000 6.512304 6.628122 4.796787 5.216432 33 H 3.282236 4.837233 5.286365 3.083134 4.307346 34 H 4.119321 5.396586 5.696966 4.501065 5.351458 35 C 3.775131 2.135670 3.749778 3.754796 5.803263 36 H 4.725622 2.716281 4.806749 4.290360 6.725437 37 H 4.234963 2.763185 3.767258 4.674941 6.243780 38 H 3.301015 2.799725 3.879421 3.443468 5.255317 39 C 5.044445 2.111748 4.156751 4.182374 6.510871 40 H 5.759518 2.730036 4.473613 5.180450 7.264388 41 H 5.730381 2.732452 5.143671 4.453683 7.182190 42 H 4.980570 2.731446 4.101885 4.163249 6.154444 6 7 8 9 10 6 C 0.000000 7 H 1.093701 0.000000 8 H 1.091547 1.775574 0.000000 9 C 1.518412 2.181903 2.163530 0.000000 10 H 2.181135 2.561819 3.085342 1.094751 0.000000 11 H 2.145637 2.502681 2.513726 1.094739 1.769162 12 H 2.159828 3.083480 2.479018 1.093484 1.782160 13 C 2.465324 2.534208 3.302369 3.255786 3.059364 14 H 2.569516 2.507687 3.602354 2.919372 2.399391 15 H 3.318693 3.577405 4.072062 3.927371 3.652324 16 C 3.214567 2.839124 3.857003 4.343877 4.248211 17 H 3.012419 2.310197 3.591508 4.211781 4.212001 18 H 4.158830 3.710665 4.895904 5.116773 4.821671 19 H 3.654361 3.432988 4.042320 4.944264 5.015694 20 O 4.364005 5.161964 4.549999 4.813937 4.974711 21 C 4.648538 5.551203 4.941120 4.623810 4.659844 22 H 3.861415 4.755050 4.299163 3.645239 3.596994 23 H 5.468716 6.285361 5.883817 5.386907 5.232675 24 C 5.695116 6.399839 5.842773 6.253884 6.368889 25 H 5.815870 6.471963 5.805325 6.583844 6.831974 26 H 6.431379 7.228706 6.528432 6.824936 6.953916 27 C 6.219752 6.750205 6.578077 6.785416 6.680854 28 H 7.254977 7.762542 7.562512 7.866694 7.774770 29 H 5.783432 6.162624 6.193696 6.511363 6.386151 30 H 6.365529 6.911903 6.853208 6.710261 6.458502 31 C 5.370661 6.393105 5.418765 5.206048 5.442662 32 H 5.863795 6.892418 5.989311 5.417953 5.553439 33 H 4.896689 5.963810 4.756783 4.782844 5.228057 34 H 6.252039 7.254076 6.229697 6.225489 6.480152 35 C 6.655465 7.457546 6.158941 7.389712 8.008055 36 H 7.477311 8.326895 6.912637 8.107211 8.771059 37 H 7.249520 7.980900 6.846719 8.061123 8.590441 38 H 6.158880 7.039539 5.778099 6.730356 7.277432 39 C 6.725303 7.154464 5.827772 7.840734 8.735040 40 H 7.580285 7.939978 6.736571 8.770641 9.621761 41 H 7.263749 7.751568 6.291526 8.250629 9.207651 42 H 6.209626 6.509909 5.290369 7.398450 8.305277 11 12 13 14 15 11 H 0.000000 12 H 1.768828 0.000000 13 C 4.175367 3.744629 0.000000 14 H 3.762674 3.561014 1.094998 0.000000 15 H 4.946492 4.181537 1.093652 1.768041 0.000000 16 C 5.077668 4.983740 1.520826 2.183240 2.171105 17 H 4.738202 5.009443 2.177924 2.541724 3.088117 18 H 5.847148 5.788689 2.147106 2.514907 2.500952 19 H 5.706086 5.443613 2.167637 3.089750 2.519815 20 O 5.854336 4.393746 3.547577 4.276227 2.888106 21 C 5.649346 4.000795 4.076478 4.484569 3.426257 22 H 4.677423 3.071334 3.460331 3.671549 2.989571 23 H 6.433495 4.835331 4.498380 4.828260 3.659983 24 C 7.298395 5.860668 4.551196 5.364221 3.728518 25 H 7.576759 6.238980 4.826218 5.767517 4.151577 26 H 7.853001 6.282650 5.474311 6.204752 4.641877 27 C 7.867513 6.562436 4.501884 5.244745 3.500711 28 H 8.944827 7.627846 5.513655 6.279882 4.524659 29 H 7.571309 6.460754 3.846314 4.656431 2.900126 30 H 7.804985 6.465066 4.575877 5.119522 3.499278 31 C 6.094932 4.339086 5.353320 5.748787 4.841909 32 H 6.241125 4.479467 5.931523 6.150226 5.434395 33 H 5.572923 3.861739 5.335048 5.764036 5.024045 34 H 7.122275 5.381640 6.075273 6.580332 5.465871 35 C 8.152067 6.827401 6.721714 7.638284 6.390010 36 H 8.812232 7.454001 7.717526 8.593303 7.393410 37 H 8.888570 7.563708 6.969236 7.940052 6.526940 38 H 7.548671 6.092251 6.165816 7.007239 5.759193 39 C 8.202802 7.643779 7.575335 8.481653 7.808772 40 H 9.168135 8.613606 8.207872 9.167604 8.391581 41 H 8.524507 7.972781 8.351110 9.201427 8.606001 42 H 7.674676 7.336171 7.194430 8.054802 7.568866 16 17 18 19 20 16 C 0.000000 17 H 1.093830 0.000000 18 H 1.095134 1.767254 0.000000 19 H 1.093512 1.774398 1.777987 0.000000 20 O 4.535622 5.339522 5.135986 4.282383 0.000000 21 C 5.358832 6.107994 5.901036 5.351764 1.457041 22 H 4.884641 5.531739 5.444101 5.077961 2.038626 23 H 5.756986 6.609179 6.118749 5.786195 2.072371 24 C 5.267752 6.184404 5.710520 4.812498 1.466932 25 H 5.295910 6.147477 5.819156 4.644118 2.049046 26 H 6.304472 7.202526 6.752066 5.885773 2.080790 27 C 5.071824 6.114077 5.221808 4.689662 2.459756 28 H 5.932190 6.982832 6.008231 5.446715 3.399178 29 H 4.174912 5.238090 4.250844 3.754660 2.737779 30 H 5.349147 6.399294 5.400603 5.180070 2.750566 31 C 6.618420 7.264496 7.271714 6.540079 2.473961 32 H 7.303819 7.922327 7.907967 7.350347 3.406223 33 H 6.540569 7.054743 7.323230 6.432894 2.747465 34 H 7.228775 7.940535 7.853914 7.014891 2.773685 35 C 7.187001 7.730681 7.991057 6.474795 3.937605 36 H 8.239700 8.751084 9.063711 7.549876 4.822417 37 H 7.318237 7.954198 8.017898 6.521798 4.145481 38 H 6.834816 7.437930 7.616362 6.248473 3.091754 39 C 7.462457 7.473415 8.430152 6.683577 6.569790 40 H 7.953520 7.997154 8.853163 7.081141 7.180693 41 H 8.343850 8.311584 9.347151 7.628697 7.218297 42 H 6.964358 6.834652 7.947822 6.240940 6.724571 21 22 23 24 25 21 C 0.000000 22 H 1.094279 0.000000 23 H 1.094702 1.767503 0.000000 24 C 2.468872 3.317420 2.557710 0.000000 25 H 3.304918 4.076259 3.589839 1.090596 0.000000 26 H 2.540940 3.581751 2.492480 1.092992 1.766680 27 C 3.248508 3.902276 2.904181 1.517875 2.170081 28 H 4.171816 4.925148 3.746654 2.144215 2.517282 29 H 3.733489 4.149707 3.548487 2.161538 2.493148 30 H 3.050365 3.620659 2.385988 2.181975 3.090711 31 C 1.520538 2.172343 2.183014 3.236668 3.873315 32 H 2.146502 2.508223 2.507871 4.169303 4.904130 33 H 2.169012 2.516257 3.090603 3.698156 4.087534 34 H 2.177024 3.088576 2.549119 3.030957 3.592144 35 C 4.792466 5.517386 5.463794 3.697354 2.977709 36 H 5.476316 6.228737 6.135093 4.584078 3.961248 37 H 5.130920 5.947517 5.630289 3.518047 2.663932 38 H 3.769086 4.543360 4.443271 2.987099 2.550728 39 C 7.608344 7.847425 8.522047 6.825019 5.947371 40 H 8.317342 8.626735 9.163939 7.246722 6.278253 41 H 8.122635 8.354427 9.076974 7.535475 6.709325 42 H 7.771349 7.867417 8.713342 7.132034 6.304121 26 27 28 29 30 26 H 0.000000 27 C 2.184597 0.000000 28 H 2.507112 1.094738 0.000000 29 H 3.086795 1.093873 1.768717 0.000000 30 H 2.564753 1.094859 1.768740 1.781414 0.000000 31 C 2.872849 4.358020 5.102085 4.989123 4.258548 32 H 3.727857 5.116285 5.854428 5.782491 4.815251 33 H 3.490976 4.971614 5.748085 5.459291 5.032689 34 H 2.346724 4.239882 4.779934 5.026147 4.244552 35 C 3.625329 5.091170 5.313499 5.442235 5.872900 36 H 4.308183 6.001783 6.161056 6.447991 6.722203 37 H 3.452682 4.733979 4.746920 5.100721 5.611484 38 H 2.797285 4.476831 4.824640 4.943491 5.119500 39 C 7.234433 7.965834 8.346241 7.784636 8.844675 40 H 7.665668 8.297361 8.556301 8.087310 9.248511 41 H 7.836346 8.772745 9.167263 8.670583 9.608702 42 H 7.664410 8.180877 8.650857 7.873615 9.028741 31 32 33 34 35 31 C 0.000000 32 H 1.095240 0.000000 33 H 1.093632 1.776891 0.000000 34 H 1.093449 1.770224 1.771633 0.000000 35 C 4.396097 5.407684 4.026659 3.920050 0.000000 36 H 4.804562 5.708538 4.388435 4.216151 1.101032 37 H 4.924245 5.951170 4.760537 4.328132 1.100659 38 H 3.305398 4.320681 3.022413 2.833582 1.101439 39 C 7.456409 8.421537 6.676848 7.437203 4.103566 40 H 8.222676 9.227112 7.520577 8.109976 4.501474 41 H 7.785993 8.683849 6.925092 7.758005 4.516204 42 H 7.757677 8.702476 6.951285 7.879347 4.854982 36 37 38 39 40 36 H 0.000000 37 H 1.754107 0.000000 38 H 1.742687 1.763800 0.000000 39 C 4.390610 4.604105 4.875646 0.000000 40 H 4.766552 4.772972 5.406083 1.099878 0.000000 41 H 4.559166 5.144368 5.275318 1.099725 1.758069 42 H 5.273912 5.369076 5.493573 1.099198 1.756297 41 42 41 H 0.000000 42 H 1.757110 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3386618 0.2544361 0.2229393 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.2728226251 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8791 LenP2D= 23794. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.12D-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= 0.000033 0.000258 -0.000195 Rot= 1.000000 -0.000059 -0.000046 0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973228585 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8791 LenP2D= 23794. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000021537 0.000014756 -0.000003109 2 12 0.000006355 0.000017932 0.000018881 3 17 0.000006770 -0.000010392 -0.000000772 4 17 -0.000006228 -0.000002729 0.000009179 5 8 0.000009404 0.000006996 0.000007175 6 6 -0.000007939 -0.000003716 0.000012851 7 1 0.000003537 -0.000000915 0.000006408 8 1 0.000003567 0.000001854 0.000005378 9 6 0.000003939 0.000004120 0.000002605 10 1 0.000001198 0.000000275 0.000004563 11 1 0.000003595 0.000002002 0.000006876 12 1 0.000002403 0.000002710 0.000004028 13 6 0.000000381 -0.000008919 0.000003691 14 1 0.000000297 -0.000007815 0.000002984 15 1 -0.000000908 -0.000006086 0.000002097 16 6 0.000000871 -0.000007334 0.000002702 17 1 0.000003447 -0.000008539 0.000010136 18 1 -0.000000037 -0.000011114 0.000005400 19 1 0.000000633 -0.000008840 0.000004015 20 8 -0.000029331 -0.000020874 -0.000005532 21 6 -0.000004471 0.000018997 0.000008380 22 1 0.000000668 -0.000001043 -0.000006250 23 1 -0.000001317 -0.000002088 -0.000007610 24 6 0.000007036 -0.000000673 -0.000010834 25 1 -0.000001956 -0.000002542 -0.000003521 26 1 -0.000002625 0.000000365 -0.000009235 27 6 -0.000005342 -0.000009756 -0.000011864 28 1 -0.000005184 -0.000004839 -0.000006919 29 1 -0.000001991 -0.000005965 -0.000004249 30 1 -0.000003887 -0.000006761 -0.000005353 31 6 -0.000005804 0.000003411 -0.000008551 32 1 -0.000000873 0.000006575 -0.000008111 33 1 0.000000284 0.000006968 -0.000003472 34 1 -0.000000888 0.000003174 -0.000008592 35 6 -0.000002910 0.000006500 -0.000010332 36 1 -0.000001786 0.000006647 -0.000000963 37 1 0.000000994 0.000001354 -0.000005138 38 1 0.000000077 0.000007531 -0.000007624 39 6 -0.000012457 -0.000012058 -0.000011693 40 1 0.000005213 0.000013303 0.000005026 41 1 0.000003526 0.000013179 0.000009488 42 1 0.000010202 0.000004352 0.000007860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029331 RMS 0.000007770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016385 RMS 0.000003841 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -1.03D-07 DEPred=-5.42D-08 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.74D-02 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00064 0.00252 0.00364 0.00440 Eigenvalues --- 0.00513 0.00519 0.00548 0.00625 0.00673 Eigenvalues --- 0.00828 0.00904 0.00967 0.01197 0.01382 Eigenvalues --- 0.01523 0.01725 0.03038 0.03796 0.04208 Eigenvalues --- 0.04341 0.04467 0.04830 0.04903 0.05033 Eigenvalues --- 0.05328 0.05352 0.05399 0.05459 0.05499 Eigenvalues --- 0.05520 0.05525 0.05548 0.05581 0.05658 Eigenvalues --- 0.05787 0.05812 0.05866 0.05916 0.07090 Eigenvalues --- 0.08257 0.08793 0.09005 0.09492 0.09543 Eigenvalues --- 0.09678 0.09720 0.10044 0.10642 0.11094 Eigenvalues --- 0.11343 0.12180 0.12479 0.12853 0.12955 Eigenvalues --- 0.13012 0.13245 0.13956 0.15119 0.15488 Eigenvalues --- 0.15767 0.15922 0.15940 0.15996 0.16008 Eigenvalues --- 0.16012 0.16017 0.16027 0.16036 0.16042 Eigenvalues --- 0.16047 0.16093 0.16099 0.16220 0.16255 Eigenvalues --- 0.16490 0.16911 0.18390 0.21888 0.22104 Eigenvalues --- 0.22518 0.22779 0.23020 0.23476 0.24612 Eigenvalues --- 0.25406 0.30338 0.30459 0.30609 0.30945 Eigenvalues --- 0.34180 0.34190 0.34213 0.34255 0.34258 Eigenvalues --- 0.34271 0.34274 0.34298 0.34323 0.34359 Eigenvalues --- 0.34360 0.34374 0.34395 0.34407 0.34428 Eigenvalues --- 0.34441 0.34504 0.34549 0.34635 0.34876 Eigenvalues --- 0.36154 0.36339 0.36854 0.37060 0.37216 Eigenvalues --- 0.37235 0.37308 0.37452 0.37897 0.41667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-8.53429215D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.24178 -1.84472 -0.29257 1.28464 -0.38913 Iteration 1 RMS(Cart)= 0.00106978 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41749 0.00001 0.00003 0.00002 0.00005 4.41754 R2 4.41577 0.00000 0.00001 0.00003 0.00005 4.41581 R3 3.84290 0.00000 0.00007 0.00000 0.00007 3.84297 R4 3.81557 -0.00001 0.00001 -0.00002 -0.00001 3.81556 R5 5.58025 -0.00001 0.00009 0.00008 0.00017 5.58042 R6 5.62618 0.00000 0.00016 0.00003 0.00020 5.62638 R7 4.03583 0.00000 -0.00004 0.00001 -0.00003 4.03580 R8 3.99063 0.00000 0.00000 0.00000 0.00000 3.99062 R9 2.76638 0.00000 0.00004 -0.00003 0.00001 2.76639 R10 2.75192 0.00000 -0.00004 0.00000 -0.00005 2.75187 R11 2.06679 0.00000 -0.00001 0.00000 -0.00001 2.06679 R12 2.06272 0.00000 -0.00001 0.00000 -0.00001 2.06272 R13 2.86938 0.00000 -0.00001 0.00000 -0.00001 2.86937 R14 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 R15 2.06876 0.00000 0.00001 -0.00001 0.00000 2.06876 R16 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R17 2.06925 0.00000 0.00001 0.00000 0.00001 2.06926 R18 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 R19 2.87395 0.00000 0.00003 -0.00001 0.00002 2.87396 R20 2.06704 0.00000 -0.00001 0.00001 0.00000 2.06704 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R22 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R23 2.75341 0.00001 0.00008 -0.00002 0.00006 2.75346 R24 2.77210 0.00001 0.00003 -0.00001 0.00002 2.77212 R25 2.06789 0.00000 -0.00001 0.00000 -0.00001 2.06788 R26 2.06869 0.00000 -0.00001 0.00000 -0.00001 2.06868 R27 2.87340 0.00000 -0.00002 0.00000 -0.00001 2.87339 R28 2.06093 0.00000 0.00001 0.00000 0.00001 2.06094 R29 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R30 2.86837 0.00000 0.00001 0.00000 0.00000 2.86837 R31 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R32 2.06712 0.00000 -0.00001 0.00000 -0.00001 2.06711 R33 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R34 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970 R35 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 R36 2.06632 0.00000 0.00000 0.00000 0.00000 2.06632 R37 2.08065 0.00000 0.00000 0.00000 0.00001 2.08066 R38 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 R39 2.08142 0.00000 -0.00001 0.00001 -0.00001 2.08141 R40 2.07847 0.00000 -0.00001 0.00001 0.00000 2.07846 R41 2.07818 0.00000 0.00000 0.00000 0.00001 2.07818 R42 2.07718 0.00000 0.00000 -0.00001 -0.00001 2.07717 A1 1.91791 0.00000 -0.00005 0.00003 -0.00002 1.91789 A2 1.98659 0.00000 0.00000 0.00000 0.00000 1.98659 A3 1.89466 0.00000 0.00008 -0.00006 0.00002 1.89468 A4 1.83725 -0.00001 -0.00028 -0.00004 -0.00032 1.83693 A5 2.09004 0.00001 0.00041 0.00012 0.00053 2.09058 A6 1.73308 -0.00001 -0.00019 -0.00005 -0.00024 1.73283 A7 1.40265 0.00000 -0.00006 0.00001 -0.00005 1.40260 A8 1.63267 0.00001 0.00017 0.00002 0.00019 1.63286 A9 1.90571 -0.00001 -0.00002 -0.00014 -0.00016 1.90555 A10 1.62377 0.00000 -0.00024 -0.00007 -0.00031 1.62346 A11 1.90872 0.00000 0.00060 0.00012 0.00072 1.90944 A12 2.61958 0.00001 -0.00033 0.00005 -0.00029 2.61929 A13 1.40494 0.00000 -0.00009 -0.00004 -0.00013 1.40482 A14 1.39605 0.00000 -0.00010 -0.00003 -0.00013 1.39591 A15 2.11889 0.00001 0.00013 0.00003 0.00016 2.11905 A16 2.12075 0.00000 -0.00017 0.00001 -0.00015 2.12060 A17 2.01030 -0.00001 0.00000 -0.00003 -0.00003 2.01027 A18 1.88386 0.00000 0.00002 -0.00006 -0.00004 1.88382 A19 1.84184 0.00000 0.00001 0.00002 0.00003 1.84187 A20 1.94094 0.00000 -0.00004 -0.00004 -0.00008 1.94087 A21 1.89695 0.00000 0.00001 0.00002 0.00003 1.89698 A22 1.95956 0.00000 0.00000 0.00001 0.00000 1.95956 A23 1.93598 0.00000 0.00001 0.00005 0.00006 1.93604 A24 1.95733 0.00000 -0.00004 0.00002 -0.00002 1.95731 A25 1.90794 0.00000 0.00004 -0.00003 0.00001 1.90795 A26 1.92879 0.00000 -0.00001 0.00001 -0.00001 1.92879 A27 1.88158 0.00000 0.00001 0.00000 0.00001 1.88160 A28 1.90348 0.00000 0.00002 0.00000 0.00002 1.90350 A29 1.88265 0.00000 -0.00001 0.00001 -0.00001 1.88264 A30 1.88333 0.00000 0.00001 -0.00002 0.00000 1.88333 A31 1.83382 0.00000 0.00000 -0.00001 -0.00001 1.83381 A32 1.96124 0.00000 0.00009 -0.00005 0.00004 1.96128 A33 1.88090 0.00000 -0.00001 0.00002 0.00000 1.88090 A34 1.95702 0.00000 -0.00001 0.00002 0.00000 1.95702 A35 1.94137 0.00000 -0.00008 0.00005 -0.00003 1.94134 A36 1.95077 0.00000 0.00005 -0.00002 0.00003 1.95079 A37 1.90665 0.00000 -0.00001 -0.00002 -0.00003 1.90663 A38 1.93667 0.00000 -0.00004 0.00003 -0.00001 1.93666 A39 1.87928 0.00000 0.00001 0.00000 0.00001 1.87929 A40 1.89244 0.00000 0.00003 -0.00001 0.00002 1.89246 A41 1.89640 0.00000 -0.00003 0.00002 -0.00002 1.89639 A42 2.11654 0.00002 0.00004 -0.00002 0.00003 2.11657 A43 2.11273 -0.00001 -0.00008 0.00003 -0.00005 2.11268 A44 2.01071 0.00000 -0.00003 0.00000 -0.00003 2.01069 A45 1.83593 0.00000 -0.00003 0.00001 -0.00001 1.83591 A46 1.88087 0.00000 -0.00001 -0.00002 -0.00004 1.88083 A47 1.96101 0.00000 -0.00003 0.00000 -0.00003 1.96098 A48 1.87965 0.00000 0.00003 0.00000 0.00003 1.87967 A49 1.94280 0.00000 0.00004 0.00001 0.00005 1.94285 A50 1.95738 0.00000 0.00000 0.00000 0.00001 1.95738 A51 1.84204 0.00000 0.00000 0.00003 0.00002 1.84207 A52 1.88241 0.00000 0.00002 -0.00003 -0.00001 1.88240 A53 1.93700 0.00000 0.00002 -0.00005 -0.00003 1.93697 A54 1.88514 0.00000 -0.00002 0.00002 0.00001 1.88515 A55 1.94686 0.00000 0.00000 0.00003 0.00003 1.94688 A56 1.96484 0.00000 -0.00001 -0.00001 -0.00002 1.96482 A57 1.90664 0.00000 -0.00002 0.00002 0.00000 1.90664 A58 1.93142 0.00000 0.00003 -0.00001 0.00002 1.93144 A59 1.95908 0.00000 -0.00004 -0.00001 -0.00005 1.95903 A60 1.88199 0.00000 0.00002 -0.00001 0.00002 1.88201 A61 1.88080 0.00000 -0.00001 0.00001 0.00000 1.88080 A62 1.90168 0.00000 0.00002 0.00000 0.00002 1.90169 A63 1.90607 0.00000 0.00001 0.00001 0.00002 1.90608 A64 1.93882 0.00000 0.00003 0.00000 0.00002 1.93885 A65 1.95027 0.00000 -0.00002 0.00000 -0.00002 1.95025 A66 1.89440 0.00000 0.00000 -0.00001 -0.00001 1.89439 A67 1.88424 0.00000 0.00002 0.00000 0.00002 1.88425 A68 1.88846 0.00000 -0.00003 0.00000 -0.00003 1.88843 A69 1.91904 0.00000 -0.00015 -0.00008 -0.00023 1.91881 A70 1.97817 0.00000 0.00002 0.00000 0.00002 1.97819 A71 2.02502 0.00001 0.00015 0.00009 0.00024 2.02526 A72 1.84366 0.00000 0.00003 0.00000 0.00003 1.84369 A73 1.82567 0.00000 -0.00001 -0.00002 -0.00003 1.82565 A74 1.85781 0.00000 -0.00005 0.00000 -0.00005 1.85775 A75 1.96494 -0.00001 0.00002 -0.00013 -0.00011 1.96483 A76 1.96816 -0.00001 -0.00010 0.00003 -0.00007 1.96809 A77 1.96734 0.00001 0.00004 0.00008 0.00012 1.96746 A78 1.85215 0.00001 0.00001 -0.00001 0.00001 1.85216 A79 1.85011 0.00000 0.00002 0.00000 0.00003 1.85013 A80 1.85152 0.00000 0.00000 0.00002 0.00002 1.85154 D1 -0.46456 -0.00001 -0.00040 -0.00006 -0.00047 -0.46503 D2 -2.51992 0.00000 -0.00001 -0.00003 -0.00004 -2.51996 D3 1.85138 0.00001 0.00017 0.00007 0.00024 1.85162 D4 0.46123 0.00000 0.00040 0.00007 0.00046 0.46169 D5 2.60720 0.00001 0.00020 0.00005 0.00025 2.60746 D6 -1.74878 -0.00001 -0.00004 0.00002 -0.00001 -1.74879 D7 1.84627 0.00000 0.00009 0.00007 0.00016 1.84642 D8 -1.00793 0.00000 0.00022 0.00003 0.00026 -1.00768 D9 -0.25505 0.00000 0.00033 0.00006 0.00040 -0.25465 D10 -3.10925 0.00001 0.00047 0.00003 0.00050 -3.10875 D11 -2.42738 0.00000 0.00007 -0.00003 0.00004 -2.42735 D12 1.00160 0.00000 0.00020 -0.00007 0.00014 1.00174 D13 -3.09244 0.00000 0.00034 -0.00018 0.00017 -3.09228 D14 -0.27731 0.00000 0.00009 -0.00013 -0.00004 -0.27735 D15 -0.87165 0.00001 0.00071 -0.00010 0.00061 -0.87104 D16 1.94348 0.00001 0.00046 -0.00005 0.00041 1.94389 D17 1.11164 0.00000 0.00041 -0.00013 0.00027 1.11192 D18 -2.35641 0.00000 0.00015 -0.00008 0.00007 -2.35634 D19 0.34203 0.00000 0.00029 0.00004 0.00033 0.34236 D20 -1.27208 0.00000 0.00057 0.00012 0.00068 -1.27140 D21 2.21435 0.00000 0.00091 0.00018 0.00109 2.21543 D22 -0.34271 0.00000 -0.00029 -0.00004 -0.00033 -0.34304 D23 1.28192 0.00001 -0.00008 0.00000 -0.00008 1.28183 D24 -2.21162 0.00001 -0.00021 0.00012 -0.00010 -2.21172 D25 -3.08194 0.00000 -0.00187 -0.00043 -0.00230 -3.08424 D26 -1.02309 0.00000 -0.00192 -0.00048 -0.00240 -1.02549 D27 1.13463 0.00000 -0.00184 -0.00041 -0.00225 1.13237 D28 1.79582 0.00000 -0.00180 -0.00044 -0.00224 1.79358 D29 -2.42851 0.00000 -0.00186 -0.00048 -0.00234 -2.43086 D30 -0.27079 0.00000 -0.00178 -0.00041 -0.00219 -0.27299 D31 -0.63522 0.00000 -0.00218 -0.00068 -0.00286 -0.63808 D32 1.42363 -0.00001 -0.00223 -0.00073 -0.00296 1.42067 D33 -2.70183 0.00000 -0.00215 -0.00066 -0.00281 -2.70465 D34 1.37916 0.00000 0.00053 0.00041 0.00095 1.38011 D35 -2.80886 0.00000 0.00050 0.00033 0.00083 -2.80803 D36 -0.71276 0.00000 0.00046 0.00044 0.00090 -0.71186 D37 2.88438 0.00000 0.00066 0.00041 0.00107 2.88546 D38 -1.30363 0.00000 0.00062 0.00033 0.00095 -1.30268 D39 0.79246 0.00000 0.00058 0.00044 0.00102 0.79349 D40 -1.01923 0.00001 0.00086 0.00064 0.00150 -1.01772 D41 1.07594 0.00000 0.00082 0.00056 0.00138 1.07733 D42 -3.11115 0.00000 0.00078 0.00067 0.00146 -3.10969 D43 -2.26603 0.00000 -0.00057 0.00000 -0.00057 -2.26660 D44 -0.24020 0.00000 -0.00055 0.00001 -0.00054 -0.24075 D45 1.86045 0.00000 -0.00055 0.00005 -0.00050 1.85995 D46 0.60525 0.00000 -0.00072 0.00004 -0.00069 0.60457 D47 2.63108 0.00000 -0.00070 0.00004 -0.00066 2.63042 D48 -1.55145 0.00000 -0.00071 0.00009 -0.00062 -1.55207 D49 -2.69164 0.00000 0.00028 -0.00005 0.00023 -2.69140 D50 -0.68837 0.00000 0.00028 -0.00004 0.00023 -0.68814 D51 1.42507 0.00000 0.00023 -0.00002 0.00021 1.42527 D52 0.72059 0.00000 0.00038 -0.00009 0.00030 0.72088 D53 2.72385 0.00000 0.00038 -0.00009 0.00029 2.72415 D54 -1.44590 0.00000 0.00033 -0.00006 0.00027 -1.44562 D55 1.04638 0.00000 -0.00003 -0.00005 -0.00008 1.04630 D56 3.13217 0.00000 -0.00002 -0.00005 -0.00007 3.13210 D57 -1.08153 0.00000 -0.00002 -0.00006 -0.00008 -1.08161 D58 -1.06650 0.00000 -0.00003 0.00005 0.00002 -1.06648 D59 1.01929 0.00000 -0.00001 0.00004 0.00003 1.01932 D60 3.08878 0.00000 -0.00001 0.00003 0.00002 3.08879 D61 3.09048 0.00000 -0.00004 -0.00002 -0.00006 3.09042 D62 -1.10692 0.00000 -0.00002 -0.00003 -0.00005 -1.10697 D63 0.96257 0.00000 -0.00003 -0.00004 -0.00006 0.96251 D64 1.10092 0.00000 0.00014 -0.00009 0.00005 1.10097 D65 -3.10430 0.00000 0.00017 -0.00011 0.00006 -3.10424 D66 -1.01386 0.00000 0.00010 -0.00008 0.00002 -1.01384 D67 -1.02412 0.00000 0.00006 -0.00004 0.00003 -1.02409 D68 1.05384 0.00000 0.00010 -0.00006 0.00004 1.05388 D69 -3.13890 0.00000 0.00003 -0.00003 -0.00001 -3.13891 D70 -3.13173 0.00000 0.00014 -0.00010 0.00004 -3.13169 D71 -1.05377 0.00000 0.00018 -0.00013 0.00005 -1.05372 D72 1.03667 0.00000 0.00011 -0.00010 0.00001 1.03668 D73 -0.76306 0.00000 -0.00040 0.00001 -0.00039 -0.76345 D74 -2.76481 0.00000 -0.00041 0.00001 -0.00040 -2.76521 D75 1.35335 0.00000 -0.00039 0.00003 -0.00036 1.35299 D76 2.68706 0.00000 -0.00015 -0.00004 -0.00019 2.68686 D77 0.68530 0.00000 -0.00016 -0.00004 -0.00020 0.68510 D78 -1.47973 0.00000 -0.00014 -0.00002 -0.00016 -1.47989 D79 -0.20220 0.00000 0.00020 -0.00026 -0.00006 -0.20226 D80 -2.21389 0.00000 0.00022 -0.00029 -0.00007 -2.21396 D81 1.90950 0.00000 0.00021 -0.00024 -0.00003 1.90948 D82 2.63160 0.00000 -0.00002 -0.00022 -0.00024 2.63136 D83 0.61992 0.00000 -0.00001 -0.00025 -0.00026 0.61966 D84 -1.53988 0.00000 -0.00002 -0.00019 -0.00021 -1.54008 D85 -3.12532 0.00000 -0.00018 -0.00002 -0.00020 -3.12552 D86 -1.03640 0.00000 -0.00016 -0.00002 -0.00018 -1.03658 D87 1.07444 0.00000 -0.00020 -0.00002 -0.00022 1.07422 D88 -1.07132 0.00000 -0.00021 0.00000 -0.00021 -1.07153 D89 1.01760 0.00000 -0.00019 0.00000 -0.00019 1.01741 D90 3.12844 0.00000 -0.00023 0.00000 -0.00023 3.12821 D91 1.03594 0.00000 -0.00015 0.00001 -0.00014 1.03581 D92 3.12486 0.00000 -0.00013 0.00001 -0.00012 3.12474 D93 -1.04748 0.00000 -0.00017 0.00001 -0.00016 -1.04764 D94 3.13667 0.00000 -0.00020 -0.00007 -0.00027 3.13639 D95 -1.07706 0.00000 -0.00017 -0.00008 -0.00024 -1.07730 D96 1.05162 0.00000 -0.00015 -0.00009 -0.00024 1.05138 D97 -1.09779 0.00000 -0.00019 -0.00005 -0.00024 -1.09803 D98 0.97167 0.00000 -0.00016 -0.00006 -0.00021 0.97146 D99 3.10035 0.00000 -0.00014 -0.00007 -0.00021 3.10014 D100 1.02477 0.00000 -0.00023 0.00000 -0.00023 1.02454 D101 3.09423 0.00000 -0.00019 -0.00001 -0.00020 3.09403 D102 -1.06027 0.00000 -0.00018 -0.00002 -0.00020 -1.06047 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006377 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-6.288339D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623434 -0.356918 -0.018759 2 12 0 2.683048 -1.157976 0.555239 3 17 0 0.790978 -1.129937 -1.711845 4 17 0 0.110124 -1.149544 2.053444 5 8 0 -2.542625 -1.006977 -0.191139 6 6 0 -3.078469 -2.045625 0.690400 7 1 0 -3.553792 -2.806261 0.064562 8 1 0 -2.210121 -2.489084 1.181098 9 6 0 -4.037263 -1.458713 1.711087 10 1 0 -4.890998 -0.962955 1.237962 11 1 0 -4.425931 -2.261237 2.346182 12 1 0 -3.519959 -0.742070 2.354925 13 6 0 -3.332061 -0.740022 -1.385345 14 1 0 -4.388955 -0.748309 -1.099087 15 1 0 -3.072752 0.282203 -1.674979 16 6 0 -3.034732 -1.722592 -2.507437 17 1 0 -3.300226 -2.746982 -2.230669 18 1 0 -3.625273 -1.452764 -3.389350 19 1 0 -1.974945 -1.700685 -2.776033 20 8 0 -0.924406 1.621622 -0.286314 21 6 0 -1.719999 2.399639 0.654310 22 1 0 -2.597340 1.781442 0.867720 23 1 0 -2.065266 3.299528 0.135316 24 6 0 -0.052668 2.407290 -1.166498 25 1 0 0.795664 1.759826 -1.391291 26 1 0 0.317058 3.262657 -0.595287 27 6 0 -0.786718 2.822701 -2.428462 28 1 0 -0.113335 3.410347 -3.060662 29 1 0 -1.100534 1.944035 -2.999439 30 1 0 -1.665401 3.439277 -2.212902 31 6 0 -0.953717 2.729420 1.925557 32 1 0 -1.602483 3.298341 2.600078 33 1 0 -0.631959 1.818711 2.438505 34 1 0 -0.067768 3.335971 1.718623 35 6 0 2.853214 0.970128 0.612088 36 1 0 3.586856 1.267841 1.377212 37 1 0 3.216532 1.403946 -0.331971 38 1 0 1.937104 1.521539 0.876369 39 6 0 3.570002 -3.069322 0.695056 40 1 0 4.377855 -3.214533 -0.037073 41 1 0 4.014693 -3.260857 1.682460 42 1 0 2.852971 -3.884003 0.520748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.450216 0.000000 3 Cl 2.337661 2.953029 0.000000 4 Cl 2.336748 2.977353 3.826402 0.000000 5 O 2.033614 5.280865 3.666139 3.477866 0.000000 6 C 3.062978 5.831060 4.645631 3.581616 1.463909 7 H 3.820107 6.469604 4.984246 4.486050 2.079727 8 H 2.916053 5.109467 4.384404 2.817604 2.047006 9 C 3.982530 6.825614 5.927602 4.172962 2.460989 10 H 4.489848 7.607254 6.404225 5.070606 2.749386 11 H 4.866041 7.413652 6.705487 4.679460 3.399706 12 H 3.764648 6.472182 5.939127 3.665300 2.740036 13 C 3.057938 6.334200 4.154286 4.882788 1.456229 14 H 3.936933 7.274465 5.229992 5.508280 2.073695 15 H 3.025012 6.338550 4.113867 5.107028 2.035879 16 C 3.724639 6.510897 3.952248 5.569572 2.473764 17 H 4.215467 6.788651 4.429669 5.704026 2.785903 18 H 4.644652 7.445911 4.735136 6.608263 3.405790 19 H 3.351843 5.752286 3.018042 5.289151 2.735904 20 O 2.019106 4.631209 3.541999 3.771483 3.088240 21 C 3.042053 5.661560 4.935747 4.231268 3.605071 22 H 3.042159 6.051472 5.158583 4.162569 2.983196 23 H 3.933474 6.526267 5.584827 5.310911 4.345162 24 C 3.046953 4.812446 3.677107 4.800583 4.336869 25 H 2.894528 3.983060 2.907491 4.560768 4.498860 26 H 3.783945 5.144280 4.556993 5.150352 5.154697 27 C 3.992907 6.065273 4.315786 6.055620 4.770248 28 H 4.868846 6.462513 4.821957 6.855408 5.800722 29 H 3.795584 6.047619 3.832103 6.047111 4.321418 30 H 4.506779 6.906978 5.211772 6.512410 4.962482 31 C 3.662641 5.496879 5.582946 4.024236 4.578831 32 H 4.601931 6.511982 6.628045 4.797449 5.216371 33 H 3.282009 4.837006 5.286273 3.083748 4.306993 34 H 4.118822 5.395925 5.696480 4.501511 5.351010 35 C 3.774401 2.135653 3.750166 3.754339 5.802516 36 H 4.723888 2.716081 4.807135 4.288205 6.723471 37 H 4.236045 2.763185 3.769339 4.675498 6.245020 38 H 3.299427 2.799886 3.878503 3.443552 5.253660 39 C 5.044955 2.111748 4.156605 4.183482 6.511745 40 H 5.760138 2.729950 4.473934 5.181503 7.265678 41 H 5.730553 2.732401 5.143391 4.454317 7.182532 42 H 4.981645 2.731535 4.101362 4.165289 6.156015 6 7 8 9 10 6 C 0.000000 7 H 1.093697 0.000000 8 H 1.091543 1.775586 0.000000 9 C 1.518405 2.181897 2.163562 0.000000 10 H 2.181115 2.561789 3.085353 1.094755 0.000000 11 H 2.145636 2.502692 2.513791 1.094739 1.769173 12 H 2.159817 3.083470 2.479032 1.093484 1.782174 13 C 2.465284 2.533917 3.302211 3.256027 3.059693 14 H 2.569566 2.507338 3.602341 2.919836 2.399983 15 H 3.318710 3.577151 4.072019 3.927660 3.652624 16 C 3.214409 2.838827 3.856525 4.344035 4.248621 17 H 3.012262 2.309955 3.590960 4.211923 4.212446 18 H 4.158707 3.710334 4.895469 5.117053 4.822239 19 H 3.654163 3.432788 4.041753 4.944285 5.015951 20 O 4.363790 5.161679 4.550194 4.813310 4.973662 21 C 4.648346 5.550856 4.941391 4.623135 4.658641 22 H 3.861265 4.754669 4.299481 3.644620 3.595784 23 H 5.468579 6.285012 5.884103 5.386342 5.231573 24 C 5.694909 6.399569 5.842969 6.253277 6.367842 25 H 5.815824 6.471972 5.805615 6.583383 6.831152 26 H 6.431210 7.228461 6.528760 6.824281 6.952730 27 C 6.219327 6.749598 6.577998 6.784719 6.679744 28 H 7.254662 7.762087 7.562561 7.866038 7.773674 29 H 5.783124 6.162133 6.193595 6.510924 6.385435 30 H 6.364753 6.910833 6.852840 6.709227 6.456980 31 C 5.370404 6.392766 5.419000 5.205259 5.441380 32 H 5.863734 6.892214 5.989743 5.417382 5.552328 33 H 4.896364 5.963479 4.756971 4.781919 5.226700 34 H 6.251651 7.253640 6.229757 6.224624 6.478839 35 C 6.654754 7.457253 6.158513 7.388216 8.006332 36 H 7.475113 8.325275 6.910708 8.103873 8.767546 37 H 7.250642 7.982503 6.847892 8.061417 8.590632 38 H 6.157534 7.038382 5.777321 6.728427 7.275057 39 C 6.726822 7.156477 5.829471 7.841993 8.736135 40 H 7.582369 7.942797 6.738816 8.772296 9.623251 41 H 7.264566 7.752820 6.292481 8.251215 9.208109 42 H 6.212117 6.512776 5.293087 7.400964 8.307586 11 12 13 14 15 11 H 0.000000 12 H 1.768822 0.000000 13 C 4.175516 3.744987 0.000000 14 H 3.763004 3.561655 1.095005 0.000000 15 H 4.946708 4.182016 1.093651 1.768048 0.000000 16 C 5.077715 4.983917 1.520835 2.183253 2.171090 17 H 4.738219 5.009553 2.177951 2.541752 3.088121 18 H 5.847308 5.789030 2.147094 2.514910 2.500891 19 H 5.706017 5.443596 2.167638 3.089759 2.519790 20 O 5.853828 4.393185 3.547116 4.275543 2.887529 21 C 5.648740 4.000286 4.076324 4.484117 3.426233 22 H 4.676842 3.071012 3.460332 3.671219 2.989825 23 H 6.432944 4.835008 4.498349 4.827863 3.660116 24 C 7.297910 5.860119 4.550592 5.363369 3.727661 25 H 7.576457 6.238447 4.825701 5.766836 4.150722 26 H 7.852490 6.282061 5.473729 6.203887 4.641084 27 C 7.866862 6.561935 4.501096 5.243611 3.499688 28 H 8.944234 7.627335 5.512935 6.278783 4.523666 29 H 7.570881 6.460494 3.845670 4.655509 2.899228 30 H 7.803950 6.464371 4.574839 5.118027 3.498159 31 C 6.094248 4.338341 5.353095 5.748385 4.841802 32 H 6.240611 4.479033 5.931561 6.150091 5.434602 33 H 5.572139 3.860717 5.334745 5.763607 5.023852 34 H 7.121528 5.380792 6.074862 6.579778 5.465525 35 C 8.150751 6.825425 6.721010 7.637417 6.389130 36 H 8.808975 7.449999 7.715870 8.591302 7.391734 37 H 8.888943 7.563405 6.970672 7.941290 6.528175 38 H 7.547050 6.090123 6.163937 7.005259 5.757082 39 C 8.204521 7.644528 7.575763 8.482396 7.808711 40 H 9.170350 8.614533 8.208766 9.168810 8.391748 41 H 8.525486 7.972922 8.351098 9.201696 8.605670 42 H 7.677760 7.338269 7.195306 8.056174 7.569193 16 17 18 19 20 16 C 0.000000 17 H 1.093829 0.000000 18 H 1.095133 1.767257 0.000000 19 H 1.093514 1.774409 1.777978 0.000000 20 O 4.535485 5.339450 5.135695 4.282529 0.000000 21 C 5.358914 6.108022 5.901040 5.352095 1.457070 22 H 4.884797 5.531788 5.444206 5.078338 2.038638 23 H 5.757229 6.609333 6.118919 5.786730 2.072366 24 C 5.267518 6.184303 5.710043 4.812609 1.466944 25 H 5.295748 6.147535 5.818733 4.644235 2.049077 26 H 6.304246 7.202429 6.751589 5.885890 2.080792 27 C 5.071439 6.113772 5.221140 4.689745 2.459745 28 H 5.931921 6.982683 6.007628 5.446950 3.399173 29 H 4.174606 5.237871 4.250244 3.754796 2.737885 30 H 5.348524 6.398653 5.399740 5.179976 2.750397 31 C 6.618343 7.264385 7.271596 6.540160 2.473955 32 H 7.303959 7.922397 7.908092 7.350617 3.406235 33 H 6.540374 7.054530 7.323003 6.432820 2.747546 34 H 7.228521 7.940277 7.853611 7.014782 2.773553 35 C 7.186799 7.730652 7.990788 6.474853 3.937256 36 H 8.238848 8.750286 9.062925 7.549518 4.821200 37 H 7.320258 7.956342 8.019890 6.524078 4.146906 38 H 6.833278 7.436638 7.614649 6.247152 3.090322 39 C 7.462718 7.474209 8.430161 6.683417 6.570217 40 H 7.954560 7.998962 8.853905 7.081786 7.180841 41 H 8.343614 8.311720 9.346740 7.628110 7.218682 42 H 6.964672 6.835565 7.947795 6.240546 6.725461 21 22 23 24 25 21 C 0.000000 22 H 1.094276 0.000000 23 H 1.094698 1.767513 0.000000 24 C 2.468885 3.317391 2.557608 0.000000 25 H 3.304907 4.076282 3.589726 1.090601 0.000000 26 H 2.540845 3.581634 2.492110 1.092993 1.766689 27 C 3.248612 3.902228 2.904308 1.517876 2.170105 28 H 4.171800 4.925018 3.746544 2.144216 2.517399 29 H 3.733791 4.149913 3.548909 2.161550 2.493118 30 H 3.050366 3.620381 2.386116 2.181941 3.090703 31 C 1.520530 2.172367 2.183009 3.236736 3.873232 32 H 2.146506 2.508344 2.507832 4.169292 4.903995 33 H 2.169023 2.516243 3.090609 3.698384 4.087654 34 H 2.177004 3.088581 2.549154 3.030940 3.591840 35 C 4.791613 5.516531 5.463045 3.697696 2.978366 36 H 5.474145 6.226367 6.133233 4.584206 3.961996 37 H 5.131617 5.948350 5.631072 3.520057 2.666348 38 H 3.767595 4.541895 4.441776 2.986144 2.549892 39 C 7.608896 7.848301 8.522429 6.825130 5.947307 40 H 8.317497 8.627384 9.163870 7.246380 6.277758 41 H 8.123115 8.355092 9.077346 7.535773 6.709497 42 H 7.772648 7.869151 8.714398 7.132314 6.304063 26 27 28 29 30 26 H 0.000000 27 C 2.184585 0.000000 28 H 2.507015 1.094737 0.000000 29 H 3.086791 1.093869 1.768723 0.000000 30 H 2.564765 1.094859 1.768741 1.781422 0.000000 31 C 2.872954 4.358218 5.102184 4.989386 4.258783 32 H 3.727770 5.116436 5.854407 5.782792 4.815454 33 H 3.491348 4.971852 5.748314 5.459533 5.032874 34 H 2.346837 4.240123 4.780080 5.026350 4.244996 35 C 3.625677 5.091765 5.314525 5.442769 5.873257 36 H 4.308321 6.002407 6.162506 6.448561 6.722370 37 H 3.454141 4.736469 4.749675 5.103345 5.613710 38 H 2.796750 4.475951 4.824117 4.942432 5.118531 39 C 7.234680 7.965758 8.346167 7.784404 8.844633 40 H 7.665224 8.296972 8.555811 8.086975 9.248154 41 H 7.836892 8.772850 9.167485 8.670446 9.608804 42 H 7.664929 8.180773 8.650607 7.873242 9.028785 31 32 33 34 35 31 C 0.000000 32 H 1.095239 0.000000 33 H 1.093634 1.776887 0.000000 34 H 1.093449 1.770235 1.771615 0.000000 35 C 4.394659 5.406100 4.025211 3.918388 0.000000 36 H 4.801426 5.705048 4.384997 4.213075 1.101036 37 H 4.923849 5.950508 4.760089 4.327156 1.100657 38 H 3.304030 4.319360 3.021368 2.832148 1.101434 39 C 7.456780 8.422045 6.677496 7.436991 4.103391 40 H 8.222417 9.226946 7.520656 8.108953 4.500813 41 H 7.786374 8.684341 6.925677 7.757960 4.516189 42 H 7.758977 8.704065 6.952947 7.879952 4.854989 36 37 38 39 40 36 H 0.000000 37 H 1.754130 0.000000 38 H 1.742667 1.763760 0.000000 39 C 4.390512 4.603243 4.875986 0.000000 40 H 4.766294 4.771371 5.405740 1.099875 0.000000 41 H 4.559092 5.143479 5.276123 1.099728 1.758075 42 H 5.273861 5.368585 5.494103 1.099191 1.756309 41 42 41 H 0.000000 42 H 1.757123 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3386821 0.2544244 0.2229483 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.2883028192 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8791 LenP2D= 23795. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.12D-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= -0.000123 -0.000272 0.000049 Rot= 1.000000 -0.000005 0.000005 0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973228674 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8791 LenP2D= 23795. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000017671 0.000006804 -0.000000749 2 12 0.000004366 0.000014440 0.000007958 3 17 0.000008309 -0.000005220 0.000002124 4 17 0.000000713 -0.000000001 0.000008870 5 8 0.000017975 0.000000576 0.000005089 6 6 -0.000005547 0.000005024 0.000007150 7 1 0.000003234 -0.000004311 0.000008775 8 1 0.000001711 0.000002194 0.000008039 9 6 0.000002593 -0.000001022 0.000005866 10 1 0.000002102 -0.000000496 0.000005146 11 1 0.000002214 0.000002420 0.000007785 12 1 0.000002020 0.000003320 0.000003336 13 6 -0.000007112 -0.000006897 -0.000002631 14 1 0.000001566 -0.000007636 0.000001453 15 1 -0.000002969 -0.000005271 0.000002379 16 6 0.000002181 -0.000002688 0.000002822 17 1 0.000003274 -0.000008410 0.000010724 18 1 -0.000001074 -0.000012698 0.000004571 19 1 -0.000000571 -0.000009132 0.000005019 20 8 -0.000024185 -0.000012722 0.000000705 21 6 0.000002524 0.000009392 -0.000003760 22 1 -0.000000029 0.000000232 -0.000004350 23 1 -0.000003561 -0.000000232 -0.000006922 24 6 0.000003277 -0.000001276 -0.000007629 25 1 -0.000003981 -0.000002300 -0.000004451 26 1 -0.000001982 0.000000230 -0.000008960 27 6 -0.000001723 -0.000006937 -0.000007665 28 1 -0.000005247 -0.000005879 -0.000008707 29 1 -0.000002833 -0.000007534 -0.000004342 30 1 -0.000004512 -0.000006779 -0.000007131 31 6 -0.000003631 0.000003716 -0.000007266 32 1 -0.000001631 0.000006291 -0.000007562 33 1 -0.000000379 0.000006521 -0.000003783 34 1 -0.000002098 0.000004238 -0.000008061 35 6 -0.000004043 0.000006043 -0.000008103 36 1 -0.000002208 0.000008663 -0.000002769 37 1 -0.000000203 0.000000083 -0.000005971 38 1 -0.000000504 0.000008243 -0.000006230 39 6 -0.000014913 -0.000007138 0.000002079 40 1 0.000005424 0.000012808 0.000003414 41 1 0.000004252 0.000009415 0.000006726 42 1 0.000009530 0.000003924 0.000007009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024185 RMS 0.000006545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013790 RMS 0.000003094 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -8.95D-08 DEPred=-6.29D-09 R= 1.42D+01 Trust test= 1.42D+01 RLast= 8.80D-03 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00060 0.00248 0.00355 0.00394 Eigenvalues --- 0.00510 0.00520 0.00522 0.00566 0.00683 Eigenvalues --- 0.00830 0.00869 0.00938 0.01159 0.01319 Eigenvalues --- 0.01518 0.01754 0.02885 0.03817 0.04234 Eigenvalues --- 0.04347 0.04493 0.04849 0.04893 0.05022 Eigenvalues --- 0.05319 0.05344 0.05390 0.05457 0.05496 Eigenvalues --- 0.05520 0.05531 0.05559 0.05580 0.05680 Eigenvalues --- 0.05787 0.05810 0.05865 0.05907 0.07133 Eigenvalues --- 0.07862 0.08624 0.08963 0.09496 0.09556 Eigenvalues --- 0.09670 0.09721 0.10021 0.10634 0.10937 Eigenvalues --- 0.11185 0.12089 0.12444 0.12866 0.12956 Eigenvalues --- 0.13051 0.13284 0.13853 0.14728 0.15350 Eigenvalues --- 0.15783 0.15924 0.15935 0.15963 0.16006 Eigenvalues --- 0.16012 0.16018 0.16022 0.16036 0.16046 Eigenvalues --- 0.16054 0.16093 0.16120 0.16176 0.16244 Eigenvalues --- 0.16430 0.16834 0.17591 0.21780 0.22080 Eigenvalues --- 0.22520 0.22751 0.22970 0.23704 0.24681 Eigenvalues --- 0.24996 0.30316 0.30466 0.30615 0.30954 Eigenvalues --- 0.34188 0.34190 0.34214 0.34255 0.34257 Eigenvalues --- 0.34272 0.34273 0.34299 0.34323 0.34358 Eigenvalues --- 0.34359 0.34372 0.34395 0.34404 0.34430 Eigenvalues --- 0.34444 0.34512 0.34554 0.34633 0.34874 Eigenvalues --- 0.36206 0.36251 0.36951 0.37096 0.37217 Eigenvalues --- 0.37247 0.37313 0.37385 0.37787 0.41669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-6.10819544D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.17695 -1.24665 -0.50876 0.92829 -0.34982 Iteration 1 RMS(Cart)= 0.00177269 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41754 0.00000 -0.00001 0.00001 0.00000 4.41754 R2 4.41581 0.00000 0.00002 0.00001 0.00003 4.41585 R3 3.84297 0.00000 0.00001 0.00006 0.00007 3.84304 R4 3.81556 0.00000 -0.00013 0.00002 -0.00012 3.81544 R5 5.58042 -0.00001 0.00058 -0.00004 0.00054 5.58095 R6 5.62638 0.00000 0.00012 -0.00009 0.00003 5.62641 R7 4.03580 0.00000 -0.00004 -0.00001 -0.00005 4.03575 R8 3.99062 0.00000 0.00001 -0.00001 0.00000 3.99062 R9 2.76639 0.00000 0.00002 0.00001 0.00003 2.76642 R10 2.75187 0.00001 -0.00003 0.00004 0.00002 2.75189 R11 2.06679 0.00000 -0.00001 0.00001 0.00000 2.06679 R12 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R13 2.86937 0.00000 -0.00002 0.00001 -0.00001 2.86936 R14 2.06879 0.00000 0.00001 -0.00001 0.00000 2.06879 R15 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R16 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R17 2.06926 0.00000 0.00001 -0.00001 0.00000 2.06926 R18 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 R19 2.87396 0.00000 0.00001 -0.00001 0.00001 2.87397 R20 2.06704 0.00000 0.00000 0.00000 0.00000 2.06704 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R22 2.06644 0.00000 0.00000 -0.00001 -0.00001 2.06644 R23 2.75346 0.00000 0.00002 -0.00002 0.00001 2.75347 R24 2.77212 0.00000 0.00002 0.00001 0.00003 2.77216 R25 2.06788 0.00000 -0.00001 0.00000 -0.00001 2.06788 R26 2.06868 0.00000 0.00001 0.00000 0.00001 2.06869 R27 2.87339 0.00000 -0.00002 0.00000 -0.00002 2.87336 R28 2.06094 0.00000 -0.00001 0.00000 -0.00001 2.06093 R29 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R30 2.86837 0.00000 -0.00002 -0.00001 -0.00002 2.86835 R31 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R32 2.06711 0.00000 -0.00001 0.00000 -0.00001 2.06711 R33 2.06898 0.00000 0.00001 0.00000 0.00001 2.06899 R34 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970 R35 2.06667 0.00000 0.00000 0.00000 0.00001 2.06667 R36 2.06632 0.00000 0.00001 0.00000 0.00000 2.06632 R37 2.08066 0.00000 0.00001 0.00000 0.00001 2.08067 R38 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 R39 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 R40 2.07846 0.00000 0.00000 0.00001 0.00001 2.07847 R41 2.07818 0.00000 0.00001 0.00000 0.00000 2.07819 R42 2.07717 0.00000 -0.00002 0.00000 -0.00002 2.07715 A1 1.91789 0.00000 0.00016 0.00005 0.00021 1.91809 A2 1.98659 0.00000 0.00001 -0.00004 -0.00003 1.98656 A3 1.89468 0.00000 -0.00022 0.00000 -0.00022 1.89446 A4 1.83693 0.00000 -0.00022 -0.00006 -0.00028 1.83665 A5 2.09058 0.00001 0.00035 0.00005 0.00039 2.09097 A6 1.73283 -0.00001 -0.00010 -0.00001 -0.00011 1.73272 A7 1.40260 0.00000 -0.00001 0.00005 0.00005 1.40265 A8 1.63286 0.00000 0.00012 -0.00009 0.00004 1.63290 A9 1.90555 -0.00001 -0.00033 0.00009 -0.00024 1.90531 A10 1.62346 0.00000 -0.00014 -0.00002 -0.00016 1.62330 A11 1.90944 -0.00001 0.00040 0.00005 0.00045 1.90989 A12 2.61929 0.00001 -0.00003 -0.00004 -0.00007 2.61922 A13 1.40482 0.00000 -0.00015 -0.00004 -0.00020 1.40462 A14 1.39591 -0.00001 -0.00006 -0.00003 -0.00010 1.39582 A15 2.11905 0.00000 0.00014 0.00003 0.00017 2.11922 A16 2.12060 0.00001 -0.00009 0.00002 -0.00007 2.12053 A17 2.01027 -0.00001 -0.00006 -0.00002 -0.00008 2.01019 A18 1.88382 0.00000 -0.00005 0.00004 0.00000 1.88382 A19 1.84187 0.00000 0.00004 -0.00003 0.00001 1.84188 A20 1.94087 0.00000 -0.00006 0.00005 -0.00001 1.94085 A21 1.89698 0.00000 0.00002 -0.00002 0.00000 1.89698 A22 1.95956 0.00000 0.00000 0.00000 0.00000 1.95956 A23 1.93604 0.00000 0.00005 -0.00004 0.00001 1.93605 A24 1.95731 0.00000 -0.00001 -0.00001 -0.00002 1.95729 A25 1.90795 0.00000 0.00000 0.00002 0.00002 1.90797 A26 1.92879 0.00000 -0.00001 0.00000 -0.00001 1.92878 A27 1.88160 0.00000 0.00001 -0.00001 0.00000 1.88160 A28 1.90350 0.00000 0.00001 -0.00001 0.00000 1.90351 A29 1.88264 0.00000 -0.00001 0.00000 -0.00001 1.88264 A30 1.88333 0.00000 -0.00001 0.00000 -0.00001 1.88332 A31 1.83381 0.00000 0.00001 0.00002 0.00003 1.83384 A32 1.96128 0.00000 0.00002 0.00000 0.00002 1.96130 A33 1.88090 0.00000 0.00000 -0.00002 -0.00001 1.88089 A34 1.95702 0.00000 -0.00001 -0.00002 -0.00003 1.95699 A35 1.94134 0.00000 -0.00002 0.00002 0.00000 1.94134 A36 1.95079 0.00000 0.00001 -0.00003 -0.00002 1.95077 A37 1.90663 0.00000 -0.00002 0.00003 0.00001 1.90664 A38 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A39 1.87929 0.00000 0.00001 0.00000 0.00000 1.87930 A40 1.89246 0.00000 0.00001 -0.00001 0.00000 1.89246 A41 1.89639 0.00000 -0.00001 0.00001 0.00001 1.89640 A42 2.11657 0.00001 0.00018 0.00008 0.00027 2.11684 A43 2.11268 -0.00001 0.00001 -0.00006 -0.00005 2.11263 A44 2.01069 0.00000 -0.00003 0.00000 -0.00003 2.01066 A45 1.83591 0.00000 0.00001 0.00001 0.00002 1.83593 A46 1.88083 0.00000 -0.00004 0.00003 -0.00001 1.88082 A47 1.96098 0.00000 -0.00010 -0.00001 -0.00011 1.96087 A48 1.87967 0.00000 0.00003 -0.00001 0.00003 1.87970 A49 1.94285 0.00000 0.00004 -0.00002 0.00002 1.94287 A50 1.95738 0.00000 0.00005 0.00000 0.00006 1.95744 A51 1.84207 0.00000 0.00010 0.00003 0.00014 1.84221 A52 1.88240 0.00000 -0.00005 0.00001 -0.00005 1.88236 A53 1.93697 0.00000 -0.00016 -0.00002 -0.00018 1.93679 A54 1.88515 0.00000 0.00005 -0.00001 0.00004 1.88519 A55 1.94688 0.00000 0.00008 -0.00002 0.00005 1.94694 A56 1.96482 0.00000 -0.00001 0.00001 0.00000 1.96482 A57 1.90664 0.00000 0.00008 0.00003 0.00011 1.90675 A58 1.93144 0.00000 -0.00007 -0.00002 -0.00009 1.93135 A59 1.95903 0.00000 -0.00014 -0.00003 -0.00017 1.95886 A60 1.88201 0.00000 0.00002 0.00000 0.00001 1.88202 A61 1.88080 0.00000 0.00005 0.00001 0.00007 1.88086 A62 1.90169 0.00000 0.00006 0.00001 0.00007 1.90176 A63 1.90608 0.00000 0.00007 0.00000 0.00007 1.90616 A64 1.93885 0.00000 -0.00002 -0.00001 -0.00003 1.93882 A65 1.95025 0.00000 -0.00004 0.00000 -0.00005 1.95020 A66 1.89439 0.00000 0.00001 0.00000 0.00001 1.89440 A67 1.88425 0.00000 0.00003 0.00001 0.00003 1.88429 A68 1.88843 0.00000 -0.00004 0.00000 -0.00004 1.88839 A69 1.91881 0.00000 -0.00019 0.00004 -0.00015 1.91866 A70 1.97819 -0.00001 0.00003 -0.00007 -0.00003 1.97816 A71 2.02526 0.00001 0.00019 0.00005 0.00024 2.02550 A72 1.84369 0.00000 0.00000 0.00001 0.00001 1.84370 A73 1.82565 0.00000 -0.00003 -0.00001 -0.00004 1.82561 A74 1.85775 0.00000 -0.00003 -0.00002 -0.00005 1.85770 A75 1.96483 -0.00001 -0.00016 -0.00003 -0.00019 1.96465 A76 1.96809 0.00000 -0.00010 0.00004 -0.00006 1.96803 A77 1.96746 0.00001 0.00017 0.00002 0.00019 1.96765 A78 1.85216 0.00000 0.00000 -0.00001 0.00000 1.85215 A79 1.85013 0.00000 0.00004 -0.00002 0.00002 1.85016 A80 1.85154 0.00000 0.00004 0.00000 0.00004 1.85158 D1 -0.46503 0.00000 -0.00011 0.00003 -0.00008 -0.46510 D2 -2.51996 0.00000 0.00005 0.00010 0.00015 -2.51981 D3 1.85162 0.00001 0.00030 0.00014 0.00043 1.85205 D4 0.46169 0.00000 0.00014 -0.00003 0.00012 0.46181 D5 2.60746 0.00000 0.00012 -0.00009 0.00003 2.60748 D6 -1.74879 0.00000 0.00001 -0.00012 -0.00012 -1.74891 D7 1.84642 0.00000 0.00064 0.00019 0.00084 1.84726 D8 -1.00768 0.00000 0.00068 0.00006 0.00074 -1.00694 D9 -0.25465 0.00000 0.00059 0.00020 0.00078 -0.25387 D10 -3.10875 0.00000 0.00062 0.00006 0.00069 -3.10807 D11 -2.42735 0.00000 0.00033 0.00017 0.00051 -2.42684 D12 1.00174 0.00000 0.00037 0.00004 0.00041 1.00215 D13 -3.09228 0.00000 -0.00054 0.00010 -0.00044 -3.09272 D14 -0.27735 0.00000 0.00006 0.00021 0.00027 -0.27708 D15 -0.87104 0.00001 -0.00023 0.00021 -0.00002 -0.87106 D16 1.94389 0.00001 0.00036 0.00033 0.00069 1.94458 D17 1.11192 0.00000 -0.00042 0.00015 -0.00027 1.11164 D18 -2.35634 0.00000 0.00017 0.00027 0.00044 -2.35590 D19 0.34236 0.00000 0.00005 -0.00003 0.00003 0.34238 D20 -1.27140 0.00000 0.00022 -0.00002 0.00020 -1.27120 D21 2.21543 0.00000 0.00050 0.00004 0.00054 2.21597 D22 -0.34304 0.00000 -0.00005 0.00003 -0.00002 -0.34306 D23 1.28183 0.00000 0.00010 -0.00005 0.00005 1.28188 D24 -2.21172 0.00001 0.00033 -0.00008 0.00025 -2.21147 D25 -3.08424 0.00000 -0.00155 -0.00041 -0.00196 -3.08621 D26 -1.02549 0.00000 -0.00165 -0.00042 -0.00207 -1.02756 D27 1.13237 0.00000 -0.00150 -0.00047 -0.00197 1.13041 D28 1.79358 0.00000 -0.00154 -0.00046 -0.00200 1.79158 D29 -2.43086 0.00000 -0.00164 -0.00046 -0.00211 -2.43296 D30 -0.27299 0.00000 -0.00149 -0.00052 -0.00200 -0.27499 D31 -0.63808 0.00000 -0.00225 -0.00047 -0.00272 -0.64080 D32 1.42067 0.00000 -0.00235 -0.00047 -0.00283 1.41784 D33 -2.70465 0.00000 -0.00220 -0.00053 -0.00272 -2.70737 D34 1.38011 0.00000 0.00214 0.00054 0.00268 1.38278 D35 -2.80803 0.00000 0.00196 0.00054 0.00250 -2.80553 D36 -0.71186 0.00000 0.00208 0.00057 0.00265 -0.70922 D37 2.88546 0.00000 0.00215 0.00064 0.00280 2.88825 D38 -1.30268 0.00000 0.00198 0.00064 0.00262 -1.30006 D39 0.79349 0.00000 0.00209 0.00067 0.00277 0.79625 D40 -1.01772 0.00000 0.00280 0.00064 0.00343 -1.01429 D41 1.07733 0.00000 0.00262 0.00063 0.00326 1.08058 D42 -3.10969 0.00000 0.00274 0.00067 0.00340 -3.10629 D43 -2.26660 0.00000 -0.00048 -0.00002 -0.00050 -2.26710 D44 -0.24075 0.00000 -0.00046 -0.00003 -0.00049 -0.24124 D45 1.85995 0.00000 -0.00041 -0.00008 -0.00049 1.85946 D46 0.60457 0.00000 -0.00052 0.00011 -0.00041 0.60416 D47 2.63042 0.00000 -0.00050 0.00010 -0.00040 2.63001 D48 -1.55207 0.00000 -0.00045 0.00005 -0.00040 -1.55247 D49 -2.69140 0.00000 0.00015 -0.00010 0.00004 -2.69136 D50 -0.68814 0.00000 0.00015 -0.00011 0.00004 -0.68810 D51 1.42527 0.00000 0.00015 -0.00008 0.00008 1.42535 D52 0.72088 0.00000 0.00015 -0.00024 -0.00009 0.72079 D53 2.72415 0.00000 0.00016 -0.00025 -0.00009 2.72406 D54 -1.44562 0.00000 0.00015 -0.00021 -0.00006 -1.44568 D55 1.04630 0.00000 -0.00014 0.00004 -0.00010 1.04620 D56 3.13210 0.00000 -0.00013 0.00004 -0.00009 3.13201 D57 -1.08161 0.00000 -0.00014 0.00005 -0.00009 -1.08170 D58 -1.06648 0.00000 -0.00003 -0.00006 -0.00009 -1.06657 D59 1.01932 0.00000 -0.00002 -0.00006 -0.00008 1.01924 D60 3.08879 0.00000 -0.00004 -0.00004 -0.00008 3.08871 D61 3.09042 0.00000 -0.00010 0.00000 -0.00009 3.09032 D62 -1.10697 0.00000 -0.00009 0.00000 -0.00009 -1.10705 D63 0.96251 0.00000 -0.00010 0.00002 -0.00008 0.96242 D64 1.10097 0.00000 -0.00004 -0.00017 -0.00021 1.10076 D65 -3.10424 0.00000 -0.00004 -0.00017 -0.00021 -3.10445 D66 -1.01384 0.00000 -0.00006 -0.00014 -0.00020 -1.01404 D67 -1.02409 0.00000 -0.00003 -0.00016 -0.00019 -1.02428 D68 1.05388 0.00000 -0.00003 -0.00016 -0.00019 1.05369 D69 -3.13891 0.00000 -0.00005 -0.00012 -0.00017 -3.13908 D70 -3.13169 0.00000 -0.00002 -0.00013 -0.00016 -3.13184 D71 -1.05372 0.00000 -0.00002 -0.00014 -0.00016 -1.05387 D72 1.03668 0.00000 -0.00004 -0.00010 -0.00014 1.03654 D73 -0.76345 0.00000 0.00019 0.00002 0.00021 -0.76324 D74 -2.76521 0.00000 0.00016 0.00001 0.00017 -2.76503 D75 1.35299 0.00000 0.00019 0.00000 0.00019 1.35318 D76 2.68686 0.00000 -0.00038 -0.00008 -0.00046 2.68641 D77 0.68510 0.00000 -0.00041 -0.00009 -0.00049 0.68461 D78 -1.47989 0.00000 -0.00038 -0.00010 -0.00048 -1.48036 D79 -0.20226 0.00000 -0.00243 -0.00047 -0.00290 -0.20516 D80 -2.21396 0.00000 -0.00252 -0.00048 -0.00300 -2.21696 D81 1.90948 0.00000 -0.00237 -0.00048 -0.00285 1.90663 D82 2.63136 0.00000 -0.00183 -0.00034 -0.00218 2.62919 D83 0.61966 0.00000 -0.00192 -0.00036 -0.00227 0.61739 D84 -1.54008 0.00000 -0.00177 -0.00036 -0.00213 -1.54221 D85 -3.12552 0.00000 -0.00023 0.00005 -0.00018 -3.12570 D86 -1.03658 0.00000 -0.00018 0.00005 -0.00014 -1.03672 D87 1.07422 0.00000 -0.00028 0.00004 -0.00024 1.07398 D88 -1.07153 0.00000 -0.00025 0.00004 -0.00021 -1.07174 D89 1.01741 0.00000 -0.00020 0.00004 -0.00017 1.01724 D90 3.12821 0.00000 -0.00030 0.00003 -0.00027 3.12794 D91 1.03581 0.00000 -0.00014 0.00002 -0.00012 1.03569 D92 3.12474 0.00000 -0.00009 0.00002 -0.00008 3.12466 D93 -1.04764 0.00000 -0.00019 0.00001 -0.00018 -1.04782 D94 3.13639 0.00000 -0.00066 0.00000 -0.00066 3.13573 D95 -1.07730 0.00000 -0.00063 0.00001 -0.00063 -1.07793 D96 1.05138 0.00000 -0.00070 -0.00002 -0.00071 1.05067 D97 -1.09803 0.00000 -0.00059 0.00002 -0.00057 -1.09860 D98 0.97146 0.00000 -0.00056 0.00003 -0.00053 0.97093 D99 3.10014 0.00000 -0.00062 0.00000 -0.00062 3.09952 D100 1.02454 0.00000 -0.00047 0.00000 -0.00047 1.02407 D101 3.09403 0.00000 -0.00044 0.00001 -0.00044 3.09360 D102 -1.06047 0.00000 -0.00051 -0.00002 -0.00052 -1.06099 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010678 0.001800 NO RMS Displacement 0.001773 0.001200 NO Predicted change in Energy=-3.665755D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623217 -0.356562 -0.018539 2 12 0 2.683003 -1.158160 0.555153 3 17 0 0.790915 -1.128689 -1.712267 4 17 0 0.110027 -1.150475 2.053302 5 8 0 -2.542459 -1.006561 -0.191006 6 6 0 -3.078708 -2.044950 0.690616 7 1 0 -3.554454 -2.805370 0.064837 8 1 0 -2.210531 -2.488812 1.181240 9 6 0 -4.037128 -1.457554 1.711370 10 1 0 -4.890614 -0.961322 1.238291 11 1 0 -4.426206 -2.259871 2.346479 12 1 0 -3.519399 -0.741206 2.355195 13 6 0 -3.331692 -0.739703 -1.385379 14 1 0 -4.388626 -0.747825 -1.099266 15 1 0 -3.072246 0.282443 -1.675165 16 6 0 -3.034360 -1.722500 -2.507275 17 1 0 -3.299852 -2.746830 -2.230273 18 1 0 -3.624905 -1.452867 -3.389246 19 1 0 -1.974575 -1.700655 -2.775873 20 8 0 -0.924381 1.621946 -0.285654 21 6 0 -1.720225 2.399942 0.654781 22 1 0 -2.597529 1.781670 0.868114 23 1 0 -2.065488 3.299764 0.135655 24 6 0 -0.053048 2.407730 -1.166164 25 1 0 0.796714 1.761499 -1.389084 26 1 0 0.314463 3.264696 -0.595915 27 6 0 -0.786691 2.819763 -2.429455 28 1 0 -0.114087 3.408169 -3.061778 29 1 0 -1.097818 1.939563 -2.999533 30 1 0 -1.667048 3.434507 -2.215476 31 6 0 -0.954067 2.729810 1.926065 32 1 0 -1.602804 3.298868 2.600497 33 1 0 -0.632420 1.819117 2.439118 34 1 0 -0.068020 3.336212 1.719102 35 6 0 2.853048 0.969886 0.613557 36 1 0 3.585164 1.267010 1.380378 37 1 0 3.218386 1.404197 -0.329496 38 1 0 1.936534 1.521377 0.876265 39 6 0 3.570327 -3.069485 0.692891 40 1 0 4.379981 -3.212586 -0.037666 41 1 0 4.012829 -3.262917 1.680910 42 1 0 2.854178 -3.884175 0.515097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.450040 0.000000 3 Cl 2.337662 2.953313 0.000000 4 Cl 2.336766 2.977367 3.826695 0.000000 5 O 2.033651 5.280643 3.666134 3.477545 0.000000 6 C 3.063168 5.831129 4.646221 3.581206 1.463924 7 H 3.820440 6.469898 4.985137 4.485654 2.079736 8 H 2.916424 5.109725 4.385316 2.817202 2.047023 9 C 3.982407 6.825441 5.927854 4.172543 2.460989 10 H 4.489548 7.606912 6.404185 5.070152 2.749321 11 H 4.866069 7.413735 6.706068 4.679116 3.399723 12 H 3.764364 6.471769 5.939125 3.664884 2.740067 13 C 3.057922 6.333824 4.153800 4.882488 1.456237 14 H 3.936924 7.274161 5.229577 5.508058 2.073695 15 H 3.024976 6.338182 4.112989 5.107013 2.035911 16 C 3.724675 6.510390 3.951883 5.568954 2.473790 17 H 4.215392 6.788006 4.429569 5.703038 2.785820 18 H 4.644748 7.445458 4.734640 6.607760 3.405821 19 H 3.351961 5.751788 3.017670 5.288591 2.736018 20 O 2.019045 4.631325 3.541675 3.771874 3.088071 21 C 3.042219 5.662016 4.935583 4.232156 3.604953 22 H 3.042384 6.051823 5.158499 4.163293 2.983119 23 H 3.933527 6.526655 5.584358 5.311766 4.344956 24 C 3.046875 4.812949 3.676515 4.801290 4.336529 25 H 2.894957 3.982782 2.908207 4.560828 4.499736 26 H 3.784985 5.147485 4.557969 5.153046 5.154570 27 C 3.991025 6.063871 4.312015 6.054916 4.768032 28 H 4.867619 6.461987 4.819055 6.855327 5.798980 29 H 3.792593 6.043698 3.826034 6.044698 4.319081 30 H 4.504255 6.905934 5.207452 6.511722 4.958619 31 C 3.662873 5.497635 5.583049 4.025555 4.578804 32 H 4.602294 6.512808 6.628204 4.798944 5.216527 33 H 3.282338 4.837927 5.286723 3.085216 4.307001 34 H 4.118764 5.396507 5.696262 4.502638 5.350798 35 C 3.774046 2.135628 3.750449 3.754059 5.802169 36 H 4.722650 2.715942 4.807458 4.286448 6.722063 37 H 4.237319 2.763134 3.770965 4.676106 6.246460 38 H 3.298432 2.800044 3.877601 3.443884 5.252706 39 C 5.044987 2.111748 4.156514 4.184136 6.511765 40 H 5.761010 2.729805 4.475300 5.182370 7.267066 41 H 5.729568 2.732356 5.142890 4.453420 7.181018 42 H 4.982077 2.731677 4.100111 4.167679 6.156536 6 7 8 9 10 6 C 0.000000 7 H 1.093696 0.000000 8 H 1.091539 1.775583 0.000000 9 C 1.518402 2.181892 2.163560 0.000000 10 H 2.181101 2.561803 3.085341 1.094755 0.000000 11 H 2.145652 2.502681 2.513844 1.094741 1.769176 12 H 2.159811 3.083463 2.478999 1.093485 1.782178 13 C 2.465244 2.533718 3.302108 3.256195 3.059902 14 H 2.569455 2.506885 3.602200 2.920093 2.400364 15 H 3.318693 3.576970 4.072033 3.927748 3.652621 16 C 3.214412 2.838813 3.856303 4.344273 4.249039 17 H 3.012164 2.309931 3.590490 4.212168 4.213016 18 H 4.158626 3.710110 4.895200 5.117249 4.822628 19 H 3.654339 3.433081 4.041733 4.944550 5.016314 20 O 4.363526 5.161516 4.550196 4.812548 4.972593 21 C 4.647992 5.550468 4.941404 4.622196 4.657246 22 H 3.860838 4.754145 4.299399 3.643638 3.594340 23 H 5.468141 6.284480 5.884037 5.385380 5.230105 24 C 5.694613 6.399345 5.843044 6.252481 6.366629 25 H 5.816623 6.473240 5.806481 6.583399 6.830999 26 H 6.431261 7.228472 6.529681 6.823456 6.950998 27 C 6.217204 6.747157 6.576124 6.782862 6.677661 28 H 7.252996 7.760149 7.561261 7.864379 7.771631 29 H 5.780785 6.159530 6.190921 6.509421 6.384324 30 H 6.361023 6.906388 6.849727 6.705942 6.453154 31 C 5.370174 6.392526 5.419177 5.204361 5.440026 32 H 5.863645 6.892041 5.990063 5.416644 5.551083 33 H 4.896182 5.963335 4.757199 4.781027 5.225422 34 H 6.251314 7.253333 6.229811 6.223670 6.477452 35 C 6.654390 7.457193 6.158302 7.387299 8.005258 36 H 7.473422 8.324005 6.909119 8.101366 8.764956 37 H 7.251940 7.984190 6.849158 8.062086 8.591246 38 H 6.156769 7.037762 5.776917 6.727263 7.273569 39 C 6.727507 7.157284 5.830436 7.842767 8.736666 40 H 7.584578 7.945539 6.741248 8.774224 9.624978 41 H 7.263197 7.751439 6.291194 8.249975 9.206767 42 H 6.213911 6.514377 5.295475 7.403354 8.309505 11 12 13 14 15 11 H 0.000000 12 H 1.768819 0.000000 13 C 4.175600 3.745282 0.000000 14 H 3.763091 3.562149 1.095006 0.000000 15 H 4.946735 4.182297 1.093650 1.768041 0.000000 16 C 5.077886 4.984157 1.520837 2.183236 2.171092 17 H 4.738403 5.009716 2.177939 2.541777 3.088113 18 H 5.847382 5.789318 2.147105 2.514829 2.500961 19 H 5.706286 5.443793 2.167641 3.089748 2.519745 20 O 5.853153 4.392344 3.547101 4.275368 2.887617 21 C 5.647834 3.999405 4.076328 4.483914 3.426428 22 H 4.675861 3.070205 3.460426 3.671098 2.990202 23 H 6.431972 4.834216 4.498234 4.827523 3.660172 24 C 7.297237 5.859297 4.550154 5.362765 3.727129 25 H 7.576591 6.237947 4.826982 5.767881 4.151903 26 H 7.851909 6.281306 5.472925 6.202640 4.639872 27 C 7.865005 6.560570 4.498547 5.241281 3.497243 28 H 8.942611 7.626078 5.510729 6.276578 4.521456 29 H 7.569231 6.459388 3.843716 4.654298 2.897993 30 H 7.800662 6.462106 4.569916 5.113200 3.493140 31 C 6.093390 4.337398 5.353156 5.748284 4.842019 32 H 6.239848 4.478359 5.931805 6.150185 5.435013 33 H 5.571313 3.859655 5.334829 5.763544 5.024086 34 H 7.120641 5.379773 6.074738 6.579528 5.465522 35 C 8.149962 6.824164 6.720822 7.637155 6.389048 36 H 8.806491 7.447013 7.714868 8.590083 7.390996 37 H 8.889657 7.563601 6.972425 7.942945 6.530023 38 H 7.546113 6.088819 6.162931 7.004260 5.756095 39 C 8.205752 7.645152 7.575286 8.482150 7.808129 40 H 9.172826 8.615899 8.209834 9.170089 8.392397 41 H 8.524459 7.971709 8.349295 9.199974 8.604133 42 H 7.680905 7.340756 7.194754 8.056120 7.568385 16 17 18 19 20 16 C 0.000000 17 H 1.093831 0.000000 18 H 1.095135 1.767263 0.000000 19 H 1.093511 1.774407 1.777981 0.000000 20 O 4.535739 5.339533 5.136106 4.282963 0.000000 21 C 5.359112 6.108029 5.901364 5.352473 1.457073 22 H 4.885006 5.531779 5.444525 5.078710 2.038655 23 H 5.757337 6.609279 6.119168 5.787007 2.072365 24 C 5.267410 6.184138 5.710033 4.812718 1.466962 25 H 5.297710 6.149348 5.820955 4.646475 2.049195 26 H 6.303970 7.202281 6.751053 5.886138 2.080775 27 C 5.068553 6.110860 5.218431 4.686710 2.459595 28 H 5.929522 6.980294 6.005227 5.444560 3.399123 29 H 4.171717 5.234787 4.248132 3.750988 2.737901 30 H 5.343166 6.393371 5.394198 5.174796 2.749753 31 C 6.618549 7.264395 7.271911 6.540541 2.473852 32 H 7.304302 7.922548 7.908533 7.351108 3.406199 33 H 6.540579 7.054522 7.323297 6.433218 2.747453 34 H 7.228555 7.940132 7.853784 7.014968 2.773285 35 C 7.186801 7.730429 7.990998 6.475026 3.937351 36 H 8.238271 8.749352 9.062678 7.549314 4.820543 37 H 7.322280 7.958103 8.022189 6.526232 4.148717 38 H 6.832340 7.435584 7.613824 6.246308 3.089499 39 C 7.461724 7.473176 8.429037 6.682212 6.570348 40 H 7.955613 8.000269 8.854824 7.082661 7.181258 41 H 8.341262 8.308972 9.344397 7.625784 7.218401 42 H 6.962934 6.833937 7.945670 6.238196 6.725777 21 22 23 24 25 21 C 0.000000 22 H 1.094272 0.000000 23 H 1.094705 1.767532 0.000000 24 C 2.468883 3.317321 2.557415 0.000000 25 H 3.304538 4.076301 3.589329 1.090597 0.000000 26 H 2.540078 3.580844 2.490099 1.092995 1.766715 27 C 3.249654 3.902657 2.906117 1.517863 2.170130 28 H 4.172411 4.925143 3.747439 2.144285 2.517735 29 H 3.735419 4.151236 3.551893 2.161474 2.492891 30 H 3.051479 3.620247 2.388457 2.181816 3.090631 31 C 1.520518 2.172371 2.183042 3.236890 3.872089 32 H 2.146547 2.508489 2.507892 4.169365 4.902850 33 H 2.168994 2.516169 3.090621 3.698675 4.086670 34 H 2.176962 3.088559 2.549218 3.031017 3.590028 35 C 4.791825 5.516573 5.463398 3.698675 2.977538 36 H 5.473314 6.225189 6.132804 4.585052 3.961047 37 H 5.133243 5.949926 5.632838 3.522693 2.667375 38 H 3.767336 4.541535 4.441547 2.985896 2.547284 39 C 7.609600 7.849003 8.522925 6.825307 5.946929 40 H 8.318201 8.628365 9.164323 7.246600 6.277553 41 H 8.123350 8.354959 9.077584 7.536141 6.709174 42 H 7.773982 7.870675 8.715277 7.132087 6.303388 26 27 28 29 30 26 H 0.000000 27 C 2.184576 0.000000 28 H 2.506935 1.094737 0.000000 29 H 3.086729 1.093865 1.768729 0.000000 30 H 2.564800 1.094864 1.768787 1.781468 0.000000 31 C 2.873266 4.359664 5.103364 4.990659 4.261139 32 H 3.727483 5.118203 5.855731 5.784726 4.818310 33 H 3.492523 4.972735 5.749228 5.459856 5.034400 34 H 2.347491 4.241903 4.781644 5.027587 4.248230 35 C 3.629517 5.092118 5.315751 5.440959 5.874441 36 H 4.312072 6.003247 6.164558 6.447190 6.724130 37 H 3.459076 4.738596 4.752542 5.103463 5.616631 38 H 2.799570 4.475438 4.824233 4.940039 5.119056 39 C 7.237646 7.963410 8.344606 7.779212 8.842545 40 H 7.667807 8.294841 8.554316 8.082301 9.246257 41 H 7.840381 8.770946 9.166675 8.665510 9.607201 42 H 7.667520 8.177353 8.647712 7.866818 9.025554 31 32 33 34 35 31 C 0.000000 32 H 1.095237 0.000000 33 H 1.093637 1.776894 0.000000 34 H 1.093452 1.770258 1.771594 0.000000 35 C 4.394785 5.406173 4.025215 3.918465 0.000000 36 H 4.800226 5.703696 4.383351 4.212135 1.101041 37 H 4.924852 5.951345 4.760891 4.327805 1.100657 38 H 3.304235 4.319648 3.021702 2.832355 1.101434 39 C 7.458061 8.423548 6.679133 7.437985 4.103328 40 H 8.223162 9.227820 7.521746 8.109113 4.499854 41 H 7.787358 8.685505 6.926781 7.759078 4.516741 42 H 7.761337 8.706875 6.955987 7.881805 4.855059 36 37 38 39 40 36 H 0.000000 37 H 1.754142 0.000000 38 H 1.742645 1.763727 0.000000 39 C 4.390677 4.602495 4.876363 0.000000 40 H 4.765435 4.769607 5.405193 1.099878 0.000000 41 H 4.559985 5.143425 5.277113 1.099730 1.758078 42 H 5.274254 5.367761 5.494770 1.099182 1.756319 41 42 41 H 0.000000 42 H 1.757144 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3387177 0.2544050 0.2229878 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 330 basis functions, 566 primitive gaussians, 342 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 982.3102069247 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 off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8793 LenP2D= 23797. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 330 RedAO= T EigKep= 5.12D-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= 0.000005 0.000135 -0.000004 Rot= 1.000000 -0.000042 -0.000015 0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1511977366. 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) = -578.973228727 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0426 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 41343 LenC2= 8793 LenP2D= 23797. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 12 0.000012598 -0.000004181 0.000003064 2 12 0.000000433 0.000010088 -0.000001356 3 17 0.000008290 -0.000002051 0.000006789 4 17 0.000007097 0.000004144 0.000006252 5 8 0.000005399 -0.000007620 -0.000000100 6 6 0.000003919 0.000006856 0.000005995 7 1 0.000003091 -0.000003019 0.000007388 8 1 0.000002959 0.000001525 0.000008252 9 6 0.000001203 0.000000243 0.000005207 10 1 0.000000908 -0.000000212 0.000005130 11 1 0.000003659 0.000002571 0.000006601 12 1 0.000001513 0.000004015 0.000003212 13 6 -0.000010100 -0.000005356 -0.000003119 14 1 0.000001460 -0.000006703 0.000003546 15 1 -0.000001883 -0.000005297 0.000003003 16 6 0.000003669 -0.000004348 0.000006547 17 1 0.000002424 -0.000008300 0.000009699 18 1 -0.000000705 -0.000011841 0.000005714 19 1 0.000000120 -0.000009169 0.000004954 20 8 -0.000014579 0.000006655 0.000001314 21 6 0.000005014 -0.000004916 -0.000011454 22 1 -0.000002639 0.000001309 -0.000002928 23 1 -0.000002844 0.000000083 -0.000007237 24 6 0.000000789 -0.000004489 -0.000006117 25 1 -0.000002295 -0.000002012 -0.000005406 26 1 -0.000003850 -0.000000430 -0.000007562 27 6 -0.000003326 -0.000003652 -0.000004365 28 1 -0.000004495 -0.000007747 -0.000009031 29 1 -0.000003576 -0.000007860 -0.000004658 30 1 -0.000004529 -0.000006042 -0.000008881 31 6 -0.000000451 0.000005663 -0.000005830 32 1 -0.000002358 0.000005577 -0.000007378 33 1 -0.000001146 0.000006364 -0.000004145 34 1 -0.000002774 0.000006038 -0.000008088 35 6 -0.000003569 0.000005905 -0.000004124 36 1 -0.000002637 0.000010456 -0.000004808 37 1 -0.000001144 -0.000000567 -0.000006580 38 1 -0.000001640 0.000006915 -0.000005832 39 6 -0.000009974 0.000001095 0.000012462 40 1 0.000004820 0.000009985 0.000003298 41 1 0.000004699 0.000005728 0.000004172 42 1 0.000006452 0.000004596 0.000006399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014579 RMS 0.000005716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014851 RMS 0.000002602 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -5.28D-08 DEPred=-3.67D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.32D-02 DXMaxT set to 6.62D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00045 0.00252 0.00333 0.00419 Eigenvalues --- 0.00479 0.00512 0.00522 0.00557 0.00665 Eigenvalues --- 0.00792 0.00868 0.00943 0.01125 0.01297 Eigenvalues --- 0.01525 0.01769 0.02802 0.03781 0.04198 Eigenvalues --- 0.04348 0.04467 0.04831 0.04901 0.05019 Eigenvalues --- 0.05310 0.05337 0.05389 0.05462 0.05495 Eigenvalues --- 0.05516 0.05525 0.05559 0.05581 0.05702 Eigenvalues --- 0.05793 0.05804 0.05865 0.05907 0.07034 Eigenvalues --- 0.07452 0.08630 0.08980 0.09489 0.09554 Eigenvalues --- 0.09667 0.09723 0.10014 0.10482 0.10791 Eigenvalues --- 0.11156 0.11784 0.12387 0.12834 0.12895 Eigenvalues --- 0.12957 0.13191 0.13813 0.14840 0.15424 Eigenvalues --- 0.15783 0.15855 0.15924 0.15966 0.16007 Eigenvalues --- 0.16012 0.16020 0.16029 0.16032 0.16046 Eigenvalues --- 0.16054 0.16099 0.16111 0.16179 0.16249 Eigenvalues --- 0.16824 0.16862 0.17727 0.21708 0.22023 Eigenvalues --- 0.22595 0.22744 0.22926 0.23579 0.24667 Eigenvalues --- 0.24761 0.30329 0.30478 0.30616 0.30961 Eigenvalues --- 0.34182 0.34190 0.34214 0.34256 0.34258 Eigenvalues --- 0.34272 0.34273 0.34298 0.34322 0.34359 Eigenvalues --- 0.34361 0.34372 0.34396 0.34402 0.34430 Eigenvalues --- 0.34444 0.34507 0.34553 0.34639 0.34883 Eigenvalues --- 0.36141 0.36369 0.36932 0.37011 0.37216 Eigenvalues --- 0.37239 0.37310 0.37402 0.37951 0.41666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.76150193D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.55076 -0.63836 -0.42178 0.79404 -0.28466 Iteration 1 RMS(Cart)= 0.00034412 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41754 0.00000 0.00006 -0.00002 0.00005 4.41759 R2 4.41585 0.00000 0.00006 0.00000 0.00006 4.41590 R3 3.84304 0.00000 0.00000 0.00004 0.00004 3.84309 R4 3.81544 0.00000 0.00000 0.00003 0.00003 3.81547 R5 5.58095 -0.00001 -0.00027 -0.00003 -0.00030 5.58065 R6 5.62641 -0.00001 0.00001 -0.00003 -0.00002 5.62639 R7 4.03575 0.00000 0.00001 0.00000 0.00001 4.03576 R8 3.99062 0.00000 0.00000 0.00000 0.00000 3.99062 R9 2.76642 0.00000 0.00000 -0.00001 -0.00001 2.76641 R10 2.75189 0.00001 0.00002 0.00000 0.00002 2.75191 R11 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 2.86936 0.00000 0.00000 0.00000 0.00000 2.86936 R14 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R15 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R16 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R17 2.06926 0.00000 -0.00001 0.00000 0.00000 2.06926 R18 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 R19 2.87397 0.00000 -0.00001 0.00000 -0.00001 2.87396 R20 2.06704 0.00000 0.00001 0.00000 0.00001 2.06705 R21 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R22 2.06644 0.00000 0.00000 0.00000 0.00000 2.06643 R23 2.75347 -0.00001 0.00003 -0.00003 0.00000 2.75347 R24 2.77216 0.00000 0.00002 -0.00001 0.00001 2.77217 R25 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 R26 2.06869 0.00000 -0.00001 0.00000 0.00000 2.06869 R27 2.87336 0.00000 -0.00001 0.00001 0.00000 2.87336 R28 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R29 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R30 2.86835 0.00000 0.00001 0.00000 0.00000 2.86835 R31 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R32 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R33 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R34 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970 R35 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 R36 2.06632 0.00000 0.00000 0.00000 0.00000 2.06632 R37 2.08067 0.00000 0.00000 0.00000 0.00000 2.08066 R38 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 R39 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 R40 2.07847 0.00000 0.00001 0.00001 0.00001 2.07848 R41 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 R42 2.07715 0.00000 -0.00001 0.00000 -0.00001 2.07714 A1 1.91809 0.00000 -0.00001 0.00003 0.00002 1.91812 A2 1.98656 0.00000 -0.00003 0.00001 -0.00001 1.98655 A3 1.89446 0.00000 0.00011 -0.00005 0.00007 1.89453 A4 1.83665 0.00000 -0.00010 0.00000 -0.00010 1.83655 A5 2.09097 0.00000 0.00014 0.00003 0.00016 2.09113 A6 1.73272 0.00000 -0.00013 -0.00003 -0.00016 1.73255 A7 1.40265 0.00000 0.00006 0.00003 0.00008 1.40273 A8 1.63290 -0.00001 -0.00006 0.00001 -0.00006 1.63284 A9 1.90531 -0.00001 -0.00006 -0.00012 -0.00018 1.90513 A10 1.62330 0.00000 -0.00003 -0.00001 -0.00005 1.62325 A11 1.90989 -0.00001 0.00007 0.00001 0.00008 1.90996 A12 2.61922 0.00001 0.00004 0.00008 0.00012 2.61934 A13 1.40462 0.00000 -0.00003 -0.00002 -0.00005 1.40457 A14 1.39582 0.00000 -0.00009 -0.00002 -0.00011 1.39571 A15 2.11922 0.00000 0.00004 -0.00002 0.00002 2.11924 A16 2.12053 0.00001 0.00004 0.00002 0.00006 2.12059 A17 2.01019 -0.00001 -0.00006 0.00000 -0.00005 2.01014 A18 1.88382 0.00000 -0.00001 -0.00001 -0.00002 1.88380 A19 1.84188 0.00000 -0.00001 0.00003 0.00002 1.84190 A20 1.94085 0.00000 0.00001 0.00000 0.00001 1.94086 A21 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A22 1.95956 0.00000 0.00002 -0.00002 0.00000 1.95956 A23 1.93605 0.00000 -0.00001 0.00001 -0.00001 1.93604 A24 1.95729 0.00000 0.00001 0.00001 0.00002 1.95731 A25 1.90797 0.00000 0.00000 -0.00001 -0.00001 1.90796 A26 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A27 1.88160 0.00000 0.00000 0.00000 0.00000 1.88160 A28 1.90351 0.00000 -0.00001 0.00000 0.00000 1.90350 A29 1.88264 0.00000 0.00000 0.00000 0.00000 1.88264 A30 1.88332 0.00000 -0.00001 0.00000 -0.00001 1.88331 A31 1.83384 0.00000 0.00001 0.00000 0.00001 1.83386 A32 1.96130 -0.00001 -0.00003 -0.00001 -0.00005 1.96125 A33 1.88089 0.00000 0.00000 0.00000 0.00001 1.88089 A34 1.95699 0.00000 -0.00002 0.00001 -0.00001 1.95698 A35 1.94134 0.00000 0.00005 0.00001 0.00005 1.94140 A36 1.95077 0.00000 -0.00005 0.00000 -0.00005 1.95073 A37 1.90664 0.00000 0.00002 0.00000 0.00002 1.90666 A38 1.93667 0.00000 0.00003 0.00001 0.00003 1.93670 A39 1.87930 0.00000 0.00001 0.00000 0.00000 1.87930 A40 1.89246 0.00000 -0.00003 0.00000 -0.00003 1.89243 A41 1.89640 0.00000 0.00002 0.00000 0.00002 1.89641 A42 2.11684 0.00000 0.00003 0.00000 0.00002 2.11686 A43 2.11263 -0.00001 -0.00012 0.00001 -0.00012 2.11252 A44 2.01066 0.00000 -0.00002 0.00000 -0.00001 2.01065 A45 1.83593 0.00000 -0.00002 0.00001 -0.00001 1.83593 A46 1.88082 0.00000 -0.00001 0.00000 -0.00001 1.88082 A47 1.96087 0.00000 0.00002 0.00001 0.00003 1.96090 A48 1.87970 0.00000 0.00000 0.00000 0.00000 1.87970 A49 1.94287 0.00000 0.00000 0.00000 0.00000 1.94287 A50 1.95744 0.00000 0.00000 -0.00001 -0.00001 1.95743 A51 1.84221 0.00000 -0.00002 -0.00001 -0.00002 1.84218 A52 1.88236 0.00000 0.00002 -0.00001 0.00001 1.88237 A53 1.93679 0.00000 0.00002 -0.00001 0.00001 1.93680 A54 1.88519 0.00000 -0.00001 0.00001 0.00000 1.88519 A55 1.94694 0.00000 -0.00001 0.00001 0.00000 1.94694 A56 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A57 1.90675 0.00000 -0.00001 0.00000 -0.00001 1.90674 A58 1.93135 0.00000 0.00003 -0.00002 0.00002 1.93137 A59 1.95886 0.00000 0.00000 0.00002 0.00002 1.95888 A60 1.88202 0.00000 0.00001 -0.00001 0.00000 1.88202 A61 1.88086 0.00000 -0.00002 0.00001 -0.00001 1.88085 A62 1.90176 0.00000 -0.00002 0.00000 -0.00002 1.90175 A63 1.90616 0.00000 -0.00001 0.00000 -0.00001 1.90614 A64 1.93882 0.00000 0.00002 0.00000 0.00002 1.93883 A65 1.95020 0.00000 0.00001 0.00000 0.00001 1.95021 A66 1.89440 0.00000 0.00000 -0.00001 -0.00001 1.89439 A67 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 A68 1.88839 0.00000 -0.00001 0.00001 0.00000 1.88838 A69 1.91866 0.00000 0.00001 0.00002 0.00003 1.91869 A70 1.97816 -0.00001 -0.00007 -0.00003 -0.00010 1.97806 A71 2.02550 0.00000 0.00007 0.00002 0.00008 2.02558 A72 1.84370 0.00000 0.00002 0.00000 0.00002 1.84373 A73 1.82561 0.00000 -0.00001 0.00000 -0.00001 1.82559 A74 1.85770 0.00000 -0.00001 0.00000 -0.00001 1.85769 A75 1.96465 -0.00001 -0.00014 -0.00006 -0.00020 1.96444 A76 1.96803 0.00001 -0.00001 0.00008 0.00006 1.96809 A77 1.96765 0.00000 0.00013 -0.00001 0.00012 1.96778 A78 1.85215 0.00000 -0.00001 0.00000 -0.00001 1.85214 A79 1.85016 0.00000 0.00001 -0.00001 0.00000 1.85016 A80 1.85158 0.00000 0.00002 0.00000 0.00003 1.85161 D1 -0.46510 0.00000 -0.00011 0.00002 -0.00009 -0.46519 D2 -2.51981 0.00000 0.00004 -0.00001 0.00003 -2.51978 D3 1.85205 0.00000 0.00015 0.00005 0.00019 1.85224 D4 0.46181 0.00000 0.00009 -0.00002 0.00007 0.46188 D5 2.60748 0.00000 -0.00001 0.00001 0.00001 2.60749 D6 -1.74891 0.00000 -0.00018 -0.00001 -0.00019 -1.74910 D7 1.84726 0.00000 0.00001 0.00007 0.00008 1.84734 D8 -1.00694 0.00000 -0.00007 0.00005 -0.00002 -1.00696 D9 -0.25387 0.00000 0.00011 0.00002 0.00013 -0.25374 D10 -3.10807 0.00000 0.00002 0.00000 0.00003 -3.10804 D11 -2.42684 0.00000 0.00006 0.00000 0.00006 -2.42678 D12 1.00215 0.00000 -0.00003 -0.00001 -0.00004 1.00211 D13 -3.09272 0.00000 0.00041 -0.00011 0.00030 -3.09243 D14 -0.27708 0.00000 -0.00002 -0.00008 -0.00011 -0.27718 D15 -0.87106 0.00000 0.00062 -0.00009 0.00053 -0.87053 D16 1.94458 0.00000 0.00019 -0.00006 0.00013 1.94471 D17 1.11164 0.00000 0.00046 -0.00009 0.00036 1.11201 D18 -2.35590 0.00000 0.00003 -0.00007 -0.00004 -2.35594 D19 0.34238 0.00000 0.00008 -0.00002 0.00006 0.34244 D20 -1.27120 0.00000 0.00010 -0.00001 0.00009 -1.27111 D21 2.21597 -0.00001 0.00017 0.00001 0.00018 2.21615 D22 -0.34306 0.00000 -0.00009 0.00002 -0.00006 -0.34313 D23 1.28188 -0.00001 -0.00014 0.00003 -0.00011 1.28177 D24 -2.21147 0.00000 -0.00004 0.00014 0.00011 -2.21136 D25 -3.08621 0.00000 -0.00025 -0.00010 -0.00035 -3.08656 D26 -1.02756 0.00000 -0.00027 -0.00010 -0.00037 -1.02793 D27 1.13041 0.00000 -0.00029 -0.00012 -0.00041 1.13000 D28 1.79158 0.00000 -0.00030 -0.00012 -0.00043 1.79115 D29 -2.43296 0.00000 -0.00032 -0.00013 -0.00045 -2.43341 D30 -0.27499 0.00000 -0.00034 -0.00015 -0.00049 -0.27548 D31 -0.64080 0.00000 -0.00050 -0.00028 -0.00078 -0.64157 D32 1.41784 0.00000 -0.00052 -0.00028 -0.00080 1.41705 D33 -2.70737 0.00000 -0.00054 -0.00030 -0.00084 -2.70821 D34 1.38278 0.00000 -0.00021 0.00016 -0.00005 1.38273 D35 -2.80553 0.00000 -0.00034 0.00017 -0.00017 -2.80570 D36 -0.70922 0.00000 -0.00022 0.00022 0.00000 -0.70921 D37 2.88825 0.00000 -0.00015 0.00015 0.00000 2.88826 D38 -1.30006 0.00000 -0.00028 0.00016 -0.00011 -1.30017 D39 0.79625 0.00000 -0.00016 0.00022 0.00006 0.79631 D40 -1.01429 0.00000 0.00004 0.00032 0.00036 -1.01393 D41 1.08058 0.00000 -0.00008 0.00033 0.00025 1.08083 D42 -3.10629 0.00000 0.00004 0.00038 0.00042 -3.10587 D43 -2.26710 0.00000 -0.00004 0.00000 -0.00004 -2.26714 D44 -0.24124 0.00000 -0.00005 0.00000 -0.00004 -0.24128 D45 1.85946 0.00000 -0.00006 0.00003 -0.00004 1.85943 D46 0.60416 0.00000 0.00006 0.00001 0.00007 0.60423 D47 2.63001 0.00000 0.00005 0.00002 0.00007 2.63008 D48 -1.55247 0.00000 0.00003 0.00004 0.00008 -1.55239 D49 -2.69136 0.00000 -0.00025 0.00003 -0.00022 -2.69159 D50 -0.68810 0.00000 -0.00025 0.00003 -0.00022 -0.68831 D51 1.42535 0.00000 -0.00020 0.00003 -0.00017 1.42518 D52 0.72079 0.00000 -0.00035 0.00002 -0.00033 0.72046 D53 2.72406 0.00000 -0.00034 0.00002 -0.00032 2.72373 D54 -1.44568 0.00000 -0.00030 0.00002 -0.00028 -1.44596 D55 1.04620 0.00000 -0.00007 0.00002 -0.00005 1.04615 D56 3.13201 0.00000 -0.00007 0.00002 -0.00005 3.13196 D57 -1.08170 0.00000 -0.00007 0.00001 -0.00005 -1.08175 D58 -1.06657 0.00000 -0.00008 0.00004 -0.00004 -1.06660 D59 1.01924 0.00000 -0.00008 0.00005 -0.00003 1.01920 D60 3.08871 0.00000 -0.00008 0.00004 -0.00004 3.08868 D61 3.09032 0.00000 -0.00008 0.00005 -0.00003 3.09029 D62 -1.10705 0.00000 -0.00008 0.00005 -0.00003 -1.10708 D63 0.96242 0.00000 -0.00008 0.00005 -0.00003 0.96239 D64 1.10076 0.00000 -0.00026 0.00003 -0.00024 1.10053 D65 -3.10445 0.00000 -0.00027 0.00002 -0.00025 -3.10470 D66 -1.01404 0.00000 -0.00021 0.00002 -0.00019 -1.01423 D67 -1.02428 0.00000 -0.00021 0.00003 -0.00018 -1.02446 D68 1.05369 0.00000 -0.00022 0.00003 -0.00019 1.05350 D69 -3.13908 0.00000 -0.00016 0.00003 -0.00013 -3.13921 D70 -3.13184 0.00000 -0.00023 0.00002 -0.00022 -3.13206 D71 -1.05387 0.00000 -0.00024 0.00001 -0.00023 -1.05410 D72 1.03654 0.00000 -0.00018 0.00001 -0.00017 1.03637 D73 -0.76324 0.00000 -0.00037 -0.00002 -0.00038 -0.76362 D74 -2.76503 0.00000 -0.00035 -0.00002 -0.00037 -2.76540 D75 1.35318 0.00000 -0.00037 0.00000 -0.00037 1.35281 D76 2.68641 0.00000 0.00006 -0.00004 0.00002 2.68643 D77 0.68461 0.00000 0.00007 -0.00004 0.00003 0.68464 D78 -1.48036 0.00000 0.00006 -0.00003 0.00003 -1.48033 D79 -0.20516 0.00000 0.00079 -0.00007 0.00071 -0.20445 D80 -2.21696 0.00000 0.00080 -0.00008 0.00072 -2.21624 D81 1.90663 0.00000 0.00078 -0.00007 0.00070 1.90733 D82 2.62919 0.00000 0.00039 -0.00005 0.00034 2.62953 D83 0.61739 0.00000 0.00040 -0.00005 0.00035 0.61774 D84 -1.54221 0.00000 0.00038 -0.00005 0.00033 -1.54188 D85 -3.12570 0.00000 -0.00012 0.00007 -0.00005 -3.12575 D86 -1.03672 0.00000 -0.00013 0.00006 -0.00006 -1.03678 D87 1.07398 0.00000 -0.00012 0.00007 -0.00005 1.07393 D88 -1.07174 0.00000 -0.00014 0.00009 -0.00004 -1.07178 D89 1.01724 0.00000 -0.00014 0.00009 -0.00005 1.01719 D90 3.12794 0.00000 -0.00013 0.00009 -0.00004 3.12790 D91 1.03569 0.00000 -0.00013 0.00008 -0.00005 1.03563 D92 3.12466 0.00000 -0.00013 0.00007 -0.00006 3.12460 D93 -1.04782 0.00000 -0.00012 0.00008 -0.00005 -1.04787 D94 3.13573 0.00000 -0.00002 0.00007 0.00005 3.13578 D95 -1.07793 0.00000 0.00000 0.00005 0.00005 -1.07788 D96 1.05067 0.00000 0.00000 0.00005 0.00005 1.05072 D97 -1.09860 0.00000 -0.00004 0.00006 0.00002 -1.09858 D98 0.97093 0.00000 -0.00002 0.00004 0.00003 0.97095 D99 3.09952 0.00000 -0.00001 0.00005 0.00003 3.09955 D100 1.02407 0.00000 -0.00006 0.00009 0.00002 1.02410 D101 3.09360 0.00000 -0.00004 0.00007 0.00003 3.09363 D102 -1.06099 0.00000 -0.00004 0.00007 0.00003 -1.06096 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-6.505099D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3377 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3368 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0337 -DE/DX = 0.0 ! ! R4 R(1,20) 2.019 -DE/DX = 0.0 ! ! R5 R(2,3) 2.9533 -DE/DX = 0.0 ! ! R6 R(2,4) 2.9774 -DE/DX = 0.0 ! ! R7 R(2,35) 2.1356 -DE/DX = 0.0 ! ! R8 R(2,39) 2.1117 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4639 -DE/DX = 0.0 ! ! R10 R(5,13) 1.4562 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R13 R(6,9) 1.5184 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0947 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0935 -DE/DX = 0.0 ! ! R17 R(13,14) 1.095 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0936 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5208 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0938 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0951 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0935 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4571 -DE/DX = 0.0 ! ! R24 R(20,24) 1.467 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0943 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0947 -DE/DX = 0.0 ! ! R27 R(21,31) 1.5205 -DE/DX = 0.0 ! ! R28 R(24,25) 1.0906 -DE/DX = 0.0 ! ! R29 R(24,26) 1.093 -DE/DX = 0.0 ! ! R30 R(24,27) 1.5179 -DE/DX = 0.0 ! ! R31 R(27,28) 1.0947 -DE/DX = 0.0 ! ! R32 R(27,29) 1.0939 -DE/DX = 0.0 ! ! R33 R(27,30) 1.0949 -DE/DX = 0.0 ! ! R34 R(31,32) 1.0952 -DE/DX = 0.0 ! ! R35 R(31,33) 1.0936 -DE/DX = 0.0 ! ! R36 R(31,34) 1.0935 -DE/DX = 0.0 ! ! R37 R(35,36) 1.101 -DE/DX = 0.0 ! ! R38 R(35,37) 1.1007 -DE/DX = 0.0 ! ! R39 R(35,38) 1.1014 -DE/DX = 0.0 ! ! R40 R(39,40) 1.0999 -DE/DX = 0.0 ! ! R41 R(39,41) 1.0997 -DE/DX = 0.0 ! ! R42 R(39,42) 1.0992 -DE/DX = 0.0 ! ! A1 A(3,1,4) 109.8987 -DE/DX = 0.0 ! ! A2 A(3,1,5) 113.8213 -DE/DX = 0.0 ! ! A3 A(3,1,20) 108.5448 -DE/DX = 0.0 ! ! A4 A(4,1,5) 105.2323 -DE/DX = 0.0 ! ! A5 A(4,1,20) 119.8038 -DE/DX = 0.0 ! ! A6 A(5,1,20) 99.2774 -DE/DX = 0.0 ! ! A7 A(3,2,4) 80.3658 -DE/DX = 0.0 ! ! A8 A(3,2,35) 93.5583 -DE/DX = 0.0 ! ! A9 A(3,2,39) 109.166 -DE/DX = 0.0 ! ! A10 A(4,2,35) 93.008 -DE/DX = 0.0 ! ! A11 A(4,2,39) 109.4285 -DE/DX = 0.0 ! ! A12 A(35,2,39) 150.0703 -DE/DX = 0.0 ! ! A13 A(1,3,2) 80.4789 -DE/DX = 0.0 ! ! A14 A(1,4,2) 79.9744 -DE/DX = 0.0 ! ! A15 A(1,5,6) 121.4223 -DE/DX = 0.0 ! ! A16 A(1,5,13) 121.4976 -DE/DX = 0.0 ! ! A17 A(6,5,13) 115.1756 -DE/DX = 0.0 ! ! A18 A(5,6,7) 107.9348 -DE/DX = 0.0 ! ! A19 A(5,6,8) 105.532 -DE/DX = 0.0 ! ! A20 A(5,6,9) 111.2027 -DE/DX = 0.0 ! ! A21 A(7,6,8) 108.6889 -DE/DX = 0.0 ! ! A22 A(7,6,9) 112.2746 -DE/DX = 0.0 ! ! A23 A(8,6,9) 110.9274 -DE/DX = 0.0 ! ! A24 A(6,9,10) 112.1445 -DE/DX = 0.0 ! ! A25 A(6,9,11) 109.3187 -DE/DX = 0.0 ! ! A26 A(6,9,12) 110.511 -DE/DX = 0.0 ! ! A27 A(10,9,11) 107.8076 -DE/DX = 0.0 ! ! A28 A(10,9,12) 109.0629 -DE/DX = 0.0 ! ! A29 A(11,9,12) 107.8671 -DE/DX = 0.0 ! ! A30 A(5,13,14) 107.9063 -DE/DX = 0.0 ! ! A31 A(5,13,15) 105.0715 -DE/DX = 0.0 ! ! A32 A(5,13,16) 112.3741 -DE/DX = 0.0 ! ! A33 A(14,13,15) 107.767 -DE/DX = 0.0 ! ! A34 A(14,13,16) 112.1272 -DE/DX = 0.0 ! ! A35 A(15,13,16) 111.2308 -DE/DX = 0.0 ! ! A36 A(13,16,17) 111.771 -DE/DX = 0.0 ! ! A37 A(13,16,18) 109.2423 -DE/DX = 0.0 ! ! A38 A(13,16,19) 110.9628 -DE/DX = 0.0 ! ! A39 A(17,16,18) 107.6758 -DE/DX = 0.0 ! ! A40 A(17,16,19) 108.4298 -DE/DX = 0.0 ! ! A41 A(18,16,19) 108.6554 -DE/DX = 0.0 ! ! A42 A(1,20,21) 121.2858 -DE/DX = 0.0 ! ! A43 A(1,20,24) 121.0449 -DE/DX = 0.0 ! ! A44 A(21,20,24) 115.2024 -DE/DX = 0.0 ! ! A45 A(20,21,22) 105.1913 -DE/DX = 0.0 ! ! A46 A(20,21,23) 107.7632 -DE/DX = 0.0 ! ! A47 A(20,21,31) 112.3494 -DE/DX = 0.0 ! ! A48 A(22,21,23) 107.6989 -DE/DX = 0.0 ! ! A49 A(22,21,31) 111.3183 -DE/DX = 0.0 ! ! A50 A(23,21,31) 112.153 -DE/DX = 0.0 ! ! A51 A(20,24,25) 105.5507 -DE/DX = 0.0 ! ! A52 A(20,24,26) 107.851 -DE/DX = 0.0 ! ! A53 A(20,24,27) 110.9698 -DE/DX = 0.0 ! ! A54 A(25,24,26) 108.0135 -DE/DX = 0.0 ! ! A55 A(25,24,27) 111.5513 -DE/DX = 0.0 ! ! A56 A(26,24,27) 112.5761 -DE/DX = 0.0 ! ! A57 A(24,27,28) 109.2488 -DE/DX = 0.0 ! ! A58 A(24,27,29) 110.6584 -DE/DX = 0.0 ! ! A59 A(24,27,30) 112.2346 -DE/DX = 0.0 ! ! A60 A(28,27,29) 107.8321 -DE/DX = 0.0 ! ! A61 A(28,27,30) 107.7655 -DE/DX = 0.0 ! ! A62 A(29,27,30) 108.963 -DE/DX = 0.0 ! ! A63 A(21,31,32) 109.2147 -DE/DX = 0.0 ! ! A64 A(21,31,33) 111.0861 -DE/DX = 0.0 ! ! A65 A(21,31,34) 111.7382 -DE/DX = 0.0 ! ! A66 A(32,31,33) 108.5413 -DE/DX = 0.0 ! ! A67 A(32,31,34) 107.9618 -DE/DX = 0.0 ! ! A68 A(33,31,34) 108.1966 -DE/DX = 0.0 ! ! A69 A(2,35,36) 109.9311 -DE/DX = 0.0 ! ! A70 A(2,35,37) 113.3402 -DE/DX = 0.0 ! ! A71 A(2,35,38) 116.0524 -DE/DX = 0.0 ! ! A72 A(36,35,37) 105.6365 -DE/DX = 0.0 ! ! A73 A(36,35,38) 104.5996 -DE/DX = 0.0 ! ! A74 A(37,35,38) 106.4386 -DE/DX = 0.0 ! ! A75 A(2,39,40) 112.5659 -DE/DX = 0.0 ! ! A76 A(2,39,41) 112.7597 -DE/DX = 0.0 ! ! A77 A(2,39,42) 112.7382 -DE/DX = 0.0 ! ! A78 A(40,39,41) 106.1206 -DE/DX = 0.0 ! ! A79 A(40,39,42) 106.0062 -DE/DX = 0.0 ! ! A80 A(41,39,42) 106.0879 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -26.6485 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -144.3745 -DE/DX = 0.0 ! ! D3 D(20,1,3,2) 106.1146 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 26.4596 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 149.3979 -DE/DX = 0.0 ! ! D6 D(20,1,4,2) -100.2051 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 105.8403 -DE/DX = 0.0 ! ! D8 D(3,1,5,13) -57.6934 -DE/DX = 0.0 ! ! D9 D(4,1,5,6) -14.5456 -DE/DX = 0.0 ! ! D10 D(4,1,5,13) -178.0792 -DE/DX = 0.0 ! ! D11 D(20,1,5,6) -139.0476 -DE/DX = 0.0 ! ! D12 D(20,1,5,13) 57.4187 -DE/DX = 0.0 ! ! D13 D(3,1,20,21) -177.1999 -DE/DX = 0.0 ! ! D14 D(3,1,20,24) -15.8753 -DE/DX = 0.0 ! ! D15 D(4,1,20,21) -49.9082 -DE/DX = 0.0 ! ! D16 D(4,1,20,24) 111.4164 -DE/DX = 0.0 ! ! D17 D(5,1,20,21) 63.6925 -DE/DX = 0.0 ! ! D18 D(5,1,20,24) -134.9829 -DE/DX = 0.0 ! ! D19 D(4,2,3,1) 19.6171 -DE/DX = 0.0 ! ! D20 D(35,2,3,1) -72.8344 -DE/DX = 0.0 ! ! D21 D(39,2,3,1) 126.9658 -DE/DX = 0.0 ! ! D22 D(3,2,4,1) -19.6559 -DE/DX = 0.0 ! ! D23 D(35,2,4,1) 73.4464 -DE/DX = 0.0 ! ! D24 D(39,2,4,1) -126.7078 -DE/DX = 0.0 ! ! D25 D(3,2,35,36) -176.8266 -DE/DX = 0.0 ! ! D26 D(3,2,35,37) -58.8751 -DE/DX = 0.0 ! ! D27 D(3,2,35,38) 64.7676 -DE/DX = 0.0 ! ! D28 D(4,2,35,36) 102.65 -DE/DX = 0.0 ! ! D29 D(4,2,35,37) -139.3985 -DE/DX = 0.0 ! ! D30 D(4,2,35,38) -15.7559 -DE/DX = 0.0 ! ! D31 D(39,2,35,36) -36.715 -DE/DX = 0.0 ! ! D32 D(39,2,35,37) 81.2365 -DE/DX = 0.0 ! ! D33 D(39,2,35,38) -155.1208 -DE/DX = 0.0 ! ! D34 D(3,2,39,40) 79.2277 -DE/DX = 0.0 ! ! D35 D(3,2,39,41) -160.7449 -DE/DX = 0.0 ! ! D36 D(3,2,39,42) -40.6351 -DE/DX = 0.0 ! ! D37 D(4,2,39,40) 165.4847 -DE/DX = 0.0 ! ! D38 D(4,2,39,41) -74.488 -DE/DX = 0.0 ! ! D39 D(4,2,39,42) 45.6219 -DE/DX = 0.0 ! ! D40 D(35,2,39,40) -58.1145 -DE/DX = 0.0 ! ! D41 D(35,2,39,41) 61.9128 -DE/DX = 0.0 ! ! D42 D(35,2,39,42) -177.9773 -DE/DX = 0.0 ! ! D43 D(1,5,6,7) -129.895 -DE/DX = 0.0 ! ! D44 D(1,5,6,8) -13.8221 -DE/DX = 0.0 ! ! D45 D(1,5,6,9) 106.5395 -DE/DX = 0.0 ! ! D46 D(13,5,6,7) 34.6157 -DE/DX = 0.0 ! ! D47 D(13,5,6,8) 150.6887 -DE/DX = 0.0 ! ! D48 D(13,5,6,9) -88.9498 -DE/DX = 0.0 ! ! D49 D(1,5,13,14) -154.2037 -DE/DX = 0.0 ! ! D50 D(1,5,13,15) -39.425 -DE/DX = 0.0 ! ! D51 D(1,5,13,16) 81.6665 -DE/DX = 0.0 ! ! D52 D(6,5,13,14) 41.2983 -DE/DX = 0.0 ! ! D53 D(6,5,13,15) 156.077 -DE/DX = 0.0 ! ! D54 D(6,5,13,16) -82.8314 -DE/DX = 0.0 ! ! D55 D(5,6,9,10) 59.9428 -DE/DX = 0.0 ! ! D56 D(5,6,9,11) 179.4507 -DE/DX = 0.0 ! ! D57 D(5,6,9,12) -61.9769 -DE/DX = 0.0 ! ! D58 D(7,6,9,10) -61.1099 -DE/DX = 0.0 ! ! D59 D(7,6,9,11) 58.398 -DE/DX = 0.0 ! ! D60 D(7,6,9,12) 176.9703 -DE/DX = 0.0 ! ! D61 D(8,6,9,10) 177.0625 -DE/DX = 0.0 ! ! D62 D(8,6,9,11) -63.4296 -DE/DX = 0.0 ! ! D63 D(8,6,9,12) 55.1428 -DE/DX = 0.0 ! ! D64 D(5,13,16,17) 63.069 -DE/DX = 0.0 ! ! D65 D(5,13,16,18) -177.8721 -DE/DX = 0.0 ! ! D66 D(5,13,16,19) -58.1 -DE/DX = 0.0 ! ! D67 D(14,13,16,17) -58.687 -DE/DX = 0.0 ! ! D68 D(14,13,16,18) 60.3718 -DE/DX = 0.0 ! ! D69 D(14,13,16,19) -179.856 -DE/DX = 0.0 ! ! D70 D(15,13,16,17) -179.4414 -DE/DX = 0.0 ! ! D71 D(15,13,16,18) -60.3826 -DE/DX = 0.0 ! ! D72 D(15,13,16,19) 59.3896 -DE/DX = 0.0 ! ! D73 D(1,20,21,22) -43.7302 -DE/DX = 0.0 ! ! D74 D(1,20,21,23) -158.4247 -DE/DX = 0.0 ! ! D75 D(1,20,21,31) 77.5313 -DE/DX = 0.0 ! ! D76 D(24,20,21,22) 153.9199 -DE/DX = 0.0 ! ! D77 D(24,20,21,23) 39.2254 -DE/DX = 0.0 ! ! D78 D(24,20,21,31) -84.8186 -DE/DX = 0.0 ! ! D79 D(1,20,24,25) -11.755 -DE/DX = 0.0 ! ! D80 D(1,20,24,26) -127.0225 -DE/DX = 0.0 ! ! D81 D(1,20,24,27) 109.2418 -DE/DX = 0.0 ! ! D82 D(21,20,24,25) 150.6412 -DE/DX = 0.0 ! ! D83 D(21,20,24,26) 35.3737 -DE/DX = 0.0 ! ! D84 D(21,20,24,27) -88.362 -DE/DX = 0.0 ! ! D85 D(20,21,31,32) -179.0892 -DE/DX = 0.0 ! ! D86 D(20,21,31,33) -59.3997 -DE/DX = 0.0 ! ! D87 D(20,21,31,34) 61.5346 -DE/DX = 0.0 ! ! D88 D(22,21,31,32) -61.406 -DE/DX = 0.0 ! ! D89 D(22,21,31,33) 58.2836 -DE/DX = 0.0 ! ! D90 D(22,21,31,34) 179.2178 -DE/DX = 0.0 ! ! D91 D(23,21,31,32) 59.3405 -DE/DX = 0.0 ! ! D92 D(23,21,31,33) 179.0301 -DE/DX = 0.0 ! ! D93 D(23,21,31,34) -60.0357 -DE/DX = 0.0 ! ! D94 D(20,24,27,28) 179.6643 -DE/DX = 0.0 ! ! D95 D(20,24,27,29) -61.7606 -DE/DX = 0.0 ! ! D96 D(20,24,27,30) 60.1988 -DE/DX = 0.0 ! ! D97 D(25,24,27,28) -62.9451 -DE/DX = 0.0 ! ! D98 D(25,24,27,29) 55.63 -DE/DX = 0.0 ! ! D99 D(25,24,27,30) 177.5894 -DE/DX = 0.0 ! ! D100 D(26,24,27,28) 58.6751 -DE/DX = 0.0 ! ! D101 D(26,24,27,29) 177.2501 -DE/DX = 0.0 ! ! D102 D(26,24,27,30) -60.7905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.623217 -0.356562 -0.018539 2 12 0 2.683003 -1.158160 0.555153 3 17 0 0.790915 -1.128689 -1.712267 4 17 0 0.110027 -1.150475 2.053302 5 8 0 -2.542459 -1.006561 -0.191006 6 6 0 -3.078708 -2.044950 0.690616 7 1 0 -3.554454 -2.805370 0.064837 8 1 0 -2.210531 -2.488812 1.181240 9 6 0 -4.037128 -1.457554 1.711370 10 1 0 -4.890614 -0.961322 1.238291 11 1 0 -4.426206 -2.259871 2.346479 12 1 0 -3.519399 -0.741206 2.355195 13 6 0 -3.331692 -0.739703 -1.385379 14 1 0 -4.388626 -0.747825 -1.099266 15 1 0 -3.072246 0.282443 -1.675165 16 6 0 -3.034360 -1.722500 -2.507275 17 1 0 -3.299852 -2.746830 -2.230273 18 1 0 -3.624905 -1.452867 -3.389246 19 1 0 -1.974575 -1.700655 -2.775873 20 8 0 -0.924381 1.621946 -0.285654 21 6 0 -1.720225 2.399942 0.654781 22 1 0 -2.597529 1.781670 0.868114 23 1 0 -2.065488 3.299764 0.135655 24 6 0 -0.053048 2.407730 -1.166164 25 1 0 0.796714 1.761499 -1.389084 26 1 0 0.314463 3.264696 -0.595915 27 6 0 -0.786691 2.819763 -2.429455 28 1 0 -0.114087 3.408169 -3.061778 29 1 0 -1.097818 1.939563 -2.999533 30 1 0 -1.667048 3.434507 -2.215476 31 6 0 -0.954067 2.729810 1.926065 32 1 0 -1.602804 3.298868 2.600497 33 1 0 -0.632420 1.819117 2.439118 34 1 0 -0.068020 3.336212 1.719102 35 6 0 2.853048 0.969886 0.613557 36 1 0 3.585164 1.267010 1.380378 37 1 0 3.218386 1.404197 -0.329496 38 1 0 1.936534 1.521377 0.876265 39 6 0 3.570327 -3.069485 0.692891 40 1 0 4.379981 -3.212586 -0.037666 41 1 0 4.012829 -3.262917 1.680910 42 1 0 2.854178 -3.884175 0.515097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Mg 3.450040 0.000000 3 Cl 2.337662 2.953313 0.000000 4 Cl 2.336766 2.977367 3.826695 0.000000 5 O 2.033651 5.280643 3.666134 3.477545 0.000000 6 C 3.063168 5.831129 4.646221 3.581206 1.463924 7 H 3.820440 6.469898 4.985137 4.485654 2.079736 8 H 2.916424 5.109725 4.385316 2.817202 2.047023 9 C 3.982407 6.825441 5.927854 4.172543 2.460989 10 H 4.489548 7.606912 6.404185 5.070152 2.749321 11 H 4.866069 7.413735 6.706068 4.679116 3.399723 12 H 3.764364 6.471769 5.939125 3.664884 2.740067 13 C 3.057922 6.333824 4.153800 4.882488 1.456237 14 H 3.936924 7.274161 5.229577 5.508058 2.073695 15 H 3.024976 6.338182 4.112989 5.107013 2.035911 16 C 3.724675 6.510390 3.951883 5.568954 2.473790 17 H 4.215392 6.788006 4.429569 5.703038 2.785820 18 H 4.644748 7.445458 4.734640 6.607760 3.405821 19 H 3.351961 5.751788 3.017670 5.288591 2.736018 20 O 2.019045 4.631325 3.541675 3.771874 3.088071 21 C 3.042219 5.662016 4.935583 4.232156 3.604953 22 H 3.042384 6.051823 5.158499 4.163293 2.983119 23 H 3.933527 6.526655 5.584358 5.311766 4.344956 24 C 3.046875 4.812949 3.676515 4.801290 4.336529 25 H 2.894957 3.982782 2.908207 4.560828 4.499736 26 H 3.784985 5.147485 4.557969 5.153046 5.154570 27 C 3.991025 6.063871 4.312015 6.054916 4.768032 28 H 4.867619 6.461987 4.819055 6.855327 5.798980 29 H 3.792593 6.043698 3.826034 6.044698 4.319081 30 H 4.504255 6.905934 5.207452 6.511722 4.958619 31 C 3.662873 5.497635 5.583049 4.025555 4.578804 32 H 4.602294 6.512808 6.628204 4.798944 5.216527 33 H 3.282338 4.837927 5.286723 3.085216 4.307001 34 H 4.118764 5.396507 5.696262 4.502638 5.350798 35 C 3.774046 2.135628 3.750449 3.754059 5.802169 36 H 4.722650 2.715942 4.807458 4.286448 6.722063 37 H 4.237319 2.763134 3.770965 4.676106 6.246460 38 H 3.298432 2.800044 3.877601 3.443884 5.252706 39 C 5.044987 2.111748 4.156514 4.184136 6.511765 40 H 5.761010 2.729805 4.475300 5.182370 7.267066 41 H 5.729568 2.732356 5.142890 4.453420 7.181018 42 H 4.982077 2.731677 4.100111 4.167679 6.156536 6 7 8 9 10 6 C 0.000000 7 H 1.093696 0.000000 8 H 1.091539 1.775583 0.000000 9 C 1.518402 2.181892 2.163560 0.000000 10 H 2.181101 2.561803 3.085341 1.094755 0.000000 11 H 2.145652 2.502681 2.513844 1.094741 1.769176 12 H 2.159811 3.083463 2.478999 1.093485 1.782178 13 C 2.465244 2.533718 3.302108 3.256195 3.059902 14 H 2.569455 2.506885 3.602200 2.920093 2.400364 15 H 3.318693 3.576970 4.072033 3.927748 3.652621 16 C 3.214412 2.838813 3.856303 4.344273 4.249039 17 H 3.012164 2.309931 3.590490 4.212168 4.213016 18 H 4.158626 3.710110 4.895200 5.117249 4.822628 19 H 3.654339 3.433081 4.041733 4.944550 5.016314 20 O 4.363526 5.161516 4.550196 4.812548 4.972593 21 C 4.647992 5.550468 4.941404 4.622196 4.657246 22 H 3.860838 4.754145 4.299399 3.643638 3.594340 23 H 5.468141 6.284480 5.884037 5.385380 5.230105 24 C 5.694613 6.399345 5.843044 6.252481 6.366629 25 H 5.816623 6.473240 5.806481 6.583399 6.830999 26 H 6.431261 7.228472 6.529681 6.823456 6.950998 27 C 6.217204 6.747157 6.576124 6.782862 6.677661 28 H 7.252996 7.760149 7.561261 7.864379 7.771631 29 H 5.780785 6.159530 6.190921 6.509421 6.384324 30 H 6.361023 6.906388 6.849727 6.705942 6.453154 31 C 5.370174 6.392526 5.419177 5.204361 5.440026 32 H 5.863645 6.892041 5.990063 5.416644 5.551083 33 H 4.896182 5.963335 4.757199 4.781027 5.225422 34 H 6.251314 7.253333 6.229811 6.223670 6.477452 35 C 6.654390 7.457193 6.158302 7.387299 8.005258 36 H 7.473422 8.324005 6.909119 8.101366 8.764956 37 H 7.251940 7.984190 6.849158 8.062086 8.591246 38 H 6.156769 7.037762 5.776917 6.727263 7.273569 39 C 6.727507 7.157284 5.830436 7.842767 8.736666 40 H 7.584578 7.945539 6.741248 8.774224 9.624978 41 H 7.263197 7.751439 6.291194 8.249975 9.206767 42 H 6.213911 6.514377 5.295475 7.403354 8.309505 11 12 13 14 15 11 H 0.000000 12 H 1.768819 0.000000 13 C 4.175600 3.745282 0.000000 14 H 3.763091 3.562149 1.095006 0.000000 15 H 4.946735 4.182297 1.093650 1.768041 0.000000 16 C 5.077886 4.984157 1.520837 2.183236 2.171092 17 H 4.738403 5.009716 2.177939 2.541777 3.088113 18 H 5.847382 5.789318 2.147105 2.514829 2.500961 19 H 5.706286 5.443793 2.167641 3.089748 2.519745 20 O 5.853153 4.392344 3.547101 4.275368 2.887617 21 C 5.647834 3.999405 4.076328 4.483914 3.426428 22 H 4.675861 3.070205 3.460426 3.671098 2.990202 23 H 6.431972 4.834216 4.498234 4.827523 3.660172 24 C 7.297237 5.859297 4.550154 5.362765 3.727129 25 H 7.576591 6.237947 4.826982 5.767881 4.151903 26 H 7.851909 6.281306 5.472925 6.202640 4.639872 27 C 7.865005 6.560570 4.498547 5.241281 3.497243 28 H 8.942611 7.626078 5.510729 6.276578 4.521456 29 H 7.569231 6.459388 3.843716 4.654298 2.897993 30 H 7.800662 6.462106 4.569916 5.113200 3.493140 31 C 6.093390 4.337398 5.353156 5.748284 4.842019 32 H 6.239848 4.478359 5.931805 6.150185 5.435013 33 H 5.571313 3.859655 5.334829 5.763544 5.024086 34 H 7.120641 5.379773 6.074738 6.579528 5.465522 35 C 8.149962 6.824164 6.720822 7.637155 6.389048 36 H 8.806491 7.447013 7.714868 8.590083 7.390996 37 H 8.889657 7.563601 6.972425 7.942945 6.530023 38 H 7.546113 6.088819 6.162931 7.004260 5.756095 39 C 8.205752 7.645152 7.575286 8.482150 7.808129 40 H 9.172826 8.615899 8.209834 9.170089 8.392397 41 H 8.524459 7.971709 8.349295 9.199974 8.604133 42 H 7.680905 7.340756 7.194754 8.056120 7.568385 16 17 18 19 20 16 C 0.000000 17 H 1.093831 0.000000 18 H 1.095135 1.767263 0.000000 19 H 1.093511 1.774407 1.777981 0.000000 20 O 4.535739 5.339533 5.136106 4.282963 0.000000 21 C 5.359112 6.108029 5.901364 5.352473 1.457073 22 H 4.885006 5.531779 5.444525 5.078710 2.038655 23 H 5.757337 6.609279 6.119168 5.787007 2.072365 24 C 5.267410 6.184138 5.710033 4.812718 1.466962 25 H 5.297710 6.149348 5.820955 4.646475 2.049195 26 H 6.303970 7.202281 6.751053 5.886138 2.080775 27 C 5.068553 6.110860 5.218431 4.686710 2.459595 28 H 5.929522 6.980294 6.005227 5.444560 3.399123 29 H 4.171717 5.234787 4.248132 3.750988 2.737901 30 H 5.343166 6.393371 5.394198 5.174796 2.749753 31 C 6.618549 7.264395 7.271911 6.540541 2.473852 32 H 7.304302 7.922548 7.908533 7.351108 3.406199 33 H 6.540579 7.054522 7.323297 6.433218 2.747453 34 H 7.228555 7.940132 7.853784 7.014968 2.773285 35 C 7.186801 7.730429 7.990998 6.475026 3.937351 36 H 8.238271 8.749352 9.062678 7.549314 4.820543 37 H 7.322280 7.958103 8.022189 6.526232 4.148717 38 H 6.832340 7.435584 7.613824 6.246308 3.089499 39 C 7.461724 7.473176 8.429037 6.682212 6.570348 40 H 7.955613 8.000269 8.854824 7.082661 7.181258 41 H 8.341262 8.308972 9.344397 7.625784 7.218401 42 H 6.962934 6.833937 7.945670 6.238196 6.725777 21 22 23 24 25 21 C 0.000000 22 H 1.094272 0.000000 23 H 1.094705 1.767532 0.000000 24 C 2.468883 3.317321 2.557415 0.000000 25 H 3.304538 4.076301 3.589329 1.090597 0.000000 26 H 2.540078 3.580844 2.490099 1.092995 1.766715 27 C 3.249654 3.902657 2.906117 1.517863 2.170130 28 H 4.172411 4.925143 3.747439 2.144285 2.517735 29 H 3.735419 4.151236 3.551893 2.161474 2.492891 30 H 3.051479 3.620247 2.388457 2.181816 3.090631 31 C 1.520518 2.172371 2.183042 3.236890 3.872089 32 H 2.146547 2.508489 2.507892 4.169365 4.902850 33 H 2.168994 2.516169 3.090621 3.698675 4.086670 34 H 2.176962 3.088559 2.549218 3.031017 3.590028 35 C 4.791825 5.516573 5.463398 3.698675 2.977538 36 H 5.473314 6.225189 6.132804 4.585052 3.961047 37 H 5.133243 5.949926 5.632838 3.522693 2.667375 38 H 3.767336 4.541535 4.441547 2.985896 2.547284 39 C 7.609600 7.849003 8.522925 6.825307 5.946929 40 H 8.318201 8.628365 9.164323 7.246600 6.277553 41 H 8.123350 8.354959 9.077584 7.536141 6.709174 42 H 7.773982 7.870675 8.715277 7.132087 6.303388 26 27 28 29 30 26 H 0.000000 27 C 2.184576 0.000000 28 H 2.506935 1.094737 0.000000 29 H 3.086729 1.093865 1.768729 0.000000 30 H 2.564800 1.094864 1.768787 1.781468 0.000000 31 C 2.873266 4.359664 5.103364 4.990659 4.261139 32 H 3.727483 5.118203 5.855731 5.784726 4.818310 33 H 3.492523 4.972735 5.749228 5.459856 5.034400 34 H 2.347491 4.241903 4.781644 5.027587 4.248230 35 C 3.629517 5.092118 5.315751 5.440959 5.874441 36 H 4.312072 6.003247 6.164558 6.447190 6.724130 37 H 3.459076 4.738596 4.752542 5.103463 5.616631 38 H 2.799570 4.475438 4.824233 4.940039 5.119056 39 C 7.237646 7.963410 8.344606 7.779212 8.842545 40 H 7.667807 8.294841 8.554316 8.082301 9.246257 41 H 7.840381 8.770946 9.166675 8.665510 9.607201 42 H 7.667520 8.177353 8.647712 7.866818 9.025554 31 32 33 34 35 31 C 0.000000 32 H 1.095237 0.000000 33 H 1.093637 1.776894 0.000000 34 H 1.093452 1.770258 1.771594 0.000000 35 C 4.394785 5.406173 4.025215 3.918465 0.000000 36 H 4.800226 5.703696 4.383351 4.212135 1.101041 37 H 4.924852 5.951345 4.760891 4.327805 1.100657 38 H 3.304235 4.319648 3.021702 2.832355 1.101434 39 C 7.458061 8.423548 6.679133 7.437985 4.103328 40 H 8.223162 9.227820 7.521746 8.109113 4.499854 41 H 7.787358 8.685505 6.926781 7.759078 4.516741 42 H 7.761337 8.706875 6.955987 7.881805 4.855059 36 37 38 39 40 36 H 0.000000 37 H 1.754142 0.000000 38 H 1.742645 1.763727 0.000000 39 C 4.390677 4.602495 4.876363 0.000000 40 H 4.765435 4.769607 5.405193 1.099878 0.000000 41 H 4.559985 5.143425 5.277113 1.099730 1.758078 42 H 5.274254 5.367761 5.494770 1.099182 1.756319 41 42 41 H 0.000000 42 H 1.757144 0.000000 Symmetry turned off by external request. Stoichiometry C10H26Cl2Mg2O2 Framework group C1[X(C10H26Cl2Mg2O2)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3387177 0.2544050 0.2229878 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22762 -19.22604 -10.28403 -10.28227 -10.27473 Alpha occ. eigenvalues -- -10.26941 -10.20996 -10.20791 -10.20682 -10.20317 Alpha occ. eigenvalues -- -10.08614 -10.07013 -1.09374 -1.09019 -0.81634 Alpha occ. eigenvalues -- -0.81334 -0.77544 -0.77242 -0.74911 -0.74304 Alpha occ. eigenvalues -- -0.68752 -0.68381 -0.63531 -0.63257 -0.60223 Alpha occ. eigenvalues -- -0.58416 -0.55335 -0.54394 -0.54236 -0.54024 Alpha occ. eigenvalues -- -0.48449 -0.47930 -0.46715 -0.46297 -0.45916 Alpha occ. eigenvalues -- -0.45277 -0.42526 -0.42032 -0.41949 -0.41706 Alpha occ. eigenvalues -- -0.41125 -0.40860 -0.39292 -0.38882 -0.37777 Alpha occ. eigenvalues -- -0.37331 -0.33601 -0.33285 -0.32620 -0.32263 Alpha occ. eigenvalues -- -0.31808 -0.30652 -0.30631 -0.30222 -0.30052 Alpha occ. eigenvalues -- -0.28450 -0.28347 -0.27536 -0.20333 -0.17067 Alpha virt. eigenvalues -- 0.00226 0.03575 0.04100 0.04616 0.05797 Alpha virt. eigenvalues -- 0.06644 0.07115 0.07454 0.07773 0.08450 Alpha virt. eigenvalues -- 0.09649 0.10369 0.11090 0.11601 0.11705 Alpha virt. eigenvalues -- 0.12118 0.12863 0.13085 0.13764 0.13863 Alpha virt. eigenvalues -- 0.14119 0.14545 0.15168 0.15333 0.17476 Alpha virt. eigenvalues -- 0.18126 0.18666 0.18850 0.19150 0.19292 Alpha virt. eigenvalues -- 0.20010 0.20271 0.21035 0.21576 0.21863 Alpha virt. eigenvalues -- 0.22091 0.22299 0.22995 0.23495 0.24435 Alpha virt. eigenvalues -- 0.25094 0.27613 0.29995 0.30730 0.31270 Alpha virt. eigenvalues -- 0.34306 0.37269 0.45323 0.46209 0.47703 Alpha virt. eigenvalues -- 0.48474 0.49001 0.50605 0.51592 0.51750 Alpha virt. eigenvalues -- 0.52895 0.53218 0.53802 0.55423 0.55937 Alpha virt. eigenvalues -- 0.56350 0.57022 0.58787 0.59781 0.61036 Alpha virt. eigenvalues -- 0.63233 0.64242 0.64732 0.65567 0.65815 Alpha virt. eigenvalues -- 0.66993 0.68423 0.69679 0.71662 0.72176 Alpha virt. eigenvalues -- 0.73343 0.73825 0.75479 0.75931 0.77542 Alpha virt. eigenvalues -- 0.79060 0.81090 0.81721 0.82560 0.83885 Alpha virt. eigenvalues -- 0.84256 0.84882 0.84971 0.85530 0.86091 Alpha virt. eigenvalues -- 0.86763 0.87675 0.88611 0.88850 0.89777 Alpha virt. eigenvalues -- 0.91401 0.91962 0.92770 0.93036 0.94122 Alpha virt. eigenvalues -- 0.94828 0.95453 0.95574 0.96904 0.98396 Alpha virt. eigenvalues -- 0.99182 0.99809 1.00042 1.02008 1.02353 Alpha virt. eigenvalues -- 1.04190 1.06104 1.08024 1.09116 1.11306 Alpha virt. eigenvalues -- 1.12118 1.14141 1.15108 1.17126 1.20317 Alpha virt. eigenvalues -- 1.22651 1.23649 1.23979 1.27471 1.32794 Alpha virt. eigenvalues -- 1.34794 1.37429 1.38279 1.44864 1.45984 Alpha virt. eigenvalues -- 1.49024 1.51971 1.52642 1.53285 1.55689 Alpha virt. eigenvalues -- 1.57013 1.57594 1.58623 1.59274 1.60197 Alpha virt. eigenvalues -- 1.61658 1.61951 1.62873 1.63496 1.64938 Alpha virt. eigenvalues -- 1.65639 1.74232 1.75726 1.78941 1.81440 Alpha virt. eigenvalues -- 1.82530 1.83549 1.84347 1.87573 1.88899 Alpha virt. eigenvalues -- 1.89456 1.90290 1.92041 1.94511 1.95555 Alpha virt. eigenvalues -- 1.99891 2.01050 2.01121 2.01639 2.01884 Alpha virt. eigenvalues -- 2.02115 2.02509 2.03021 2.03619 2.04263 Alpha virt. eigenvalues -- 2.05406 2.06284 2.09362 2.09525 2.09844 Alpha virt. eigenvalues -- 2.10310 2.11790 2.13509 2.13531 2.14736 Alpha virt. eigenvalues -- 2.15562 2.15972 2.16639 2.18489 2.19296 Alpha virt. eigenvalues -- 2.20505 2.21608 2.21830 2.22521 2.23006 Alpha virt. eigenvalues -- 2.26736 2.27385 2.28952 2.29980 2.32297 Alpha virt. eigenvalues -- 2.32547 2.33750 2.34146 2.35786 2.35990 Alpha virt. eigenvalues -- 2.38835 2.39904 2.40620 2.41204 2.44717 Alpha virt. eigenvalues -- 2.44888 2.55577 2.57009 2.58930 2.60090 Alpha virt. eigenvalues -- 2.64081 2.64550 2.65004 2.65734 2.68836 Alpha virt. eigenvalues -- 2.69434 2.72775 2.73409 2.74277 2.75007 Alpha virt. eigenvalues -- 2.75658 2.77223 2.77657 2.78446 2.78801 Alpha virt. eigenvalues -- 2.79156 2.82960 2.83293 2.83618 2.84110 Alpha virt. eigenvalues -- 2.85892 2.86870 2.86940 2.87389 2.88277 Alpha virt. eigenvalues -- 2.88340 2.88699 2.89232 2.93516 2.93904 Alpha virt. eigenvalues -- 3.16452 3.17539 3.18212 3.19048 3.22095 Alpha virt. eigenvalues -- 3.24630 3.25641 3.26921 3.28783 3.29669 Alpha virt. eigenvalues -- 3.36767 3.37481 3.38024 3.38339 3.42811 Alpha virt. eigenvalues -- 3.43608 3.44424 3.45189 3.48755 3.49149 Alpha virt. eigenvalues -- 3.49544 3.49564 3.49874 3.50989 3.51427 Alpha virt. eigenvalues -- 3.53237 4.64116 7.45772 8.08413 9.15605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 0.436150 0.001113 0.229555 0.218481 0.085652 -0.010987 2 Mg 0.001113 0.477471 0.069052 0.070819 -0.000870 0.000177 3 Cl 0.229555 0.069052 7.241320 -0.010418 -0.003863 -0.000081 4 Cl 0.218481 0.070819 -0.010418 7.251502 -0.005664 -0.006463 5 O 0.085652 -0.000870 -0.003863 -0.005664 8.359045 0.196858 6 C -0.010987 0.000177 -0.000081 -0.006463 0.196858 4.751023 7 H 0.003747 0.000058 -0.000021 0.000230 -0.033634 0.384519 8 H -0.002918 0.000207 -0.000311 0.012438 -0.027834 0.389430 9 C -0.002730 -0.000056 -0.000005 -0.001191 -0.041139 0.377262 10 H -0.000574 0.000005 0.000000 0.000001 -0.001999 -0.032225 11 H -0.000163 -0.000002 0.000000 -0.000013 0.002935 -0.024878 12 H 0.006017 0.000033 -0.000002 0.001772 -0.001527 -0.029518 13 C -0.011295 0.000051 0.000212 0.000048 0.202476 -0.026079 14 H -0.000830 -0.000032 -0.000010 -0.000006 -0.034581 -0.002020 15 H -0.004321 -0.000037 -0.000428 -0.000019 -0.032096 0.004209 16 C 0.002015 0.000326 -0.004287 -0.000015 -0.039238 -0.006767 17 H -0.000249 -0.000033 0.000027 -0.000001 -0.001582 0.000317 18 H -0.000854 -0.000024 0.000051 0.000000 0.003064 0.000175 19 H 0.008422 -0.000162 0.008987 -0.000018 -0.001308 -0.000241 20 O 0.087252 -0.002379 -0.004832 -0.002536 -0.003392 0.000038 21 C -0.010039 0.000078 0.000015 0.000206 -0.001531 0.000027 22 H -0.004202 0.000086 -0.000023 -0.000436 0.003588 -0.000321 23 H -0.000832 -0.000142 -0.000005 -0.000008 0.000011 0.000000 24 C -0.015068 -0.000029 -0.004585 -0.000058 0.000044 -0.000001 25 H -0.004029 0.002483 0.007786 -0.000131 0.000002 0.000000 26 H 0.001682 0.000640 0.000154 -0.000007 -0.000003 0.000000 27 C -0.000636 -0.000411 -0.000936 -0.000004 -0.000001 0.000000 28 H -0.000126 0.000007 -0.000021 0.000000 0.000000 0.000000 29 H 0.004377 0.000028 0.000986 -0.000001 -0.000015 0.000000 30 H -0.001303 0.000031 -0.000002 0.000000 0.000000 0.000000 31 C -0.001127 -0.000136 -0.000014 -0.004027 -0.000032 -0.000002 32 H 0.000099 -0.000014 0.000000 0.000034 -0.000001 0.000000 33 H 0.007168 0.000043 -0.000016 0.008757 -0.000036 0.000004 34 H -0.002141 0.000350 -0.000001 0.000020 -0.000001 0.000000 35 C 0.037617 0.279705 -0.006301 -0.007339 0.000000 0.000000 36 H -0.004822 -0.007941 0.000126 -0.000066 0.000000 0.000000 37 H -0.005406 -0.011442 -0.000466 0.000134 0.000000 0.000000 38 H 0.008746 -0.025161 -0.001075 -0.000839 -0.000001 0.000000 39 C 0.004392 0.345978 -0.001990 -0.001803 0.000000 0.000000 40 H 0.000675 -0.017851 -0.000028 0.000028 0.000000 0.000000 41 H 0.000383 -0.017563 0.000033 -0.000048 0.000000 0.000000 42 H -0.002840 -0.012135 -0.000066 -0.000134 0.000000 0.000000 7 8 9 10 11 12 1 Mg 0.003747 -0.002918 -0.002730 -0.000574 -0.000163 0.006017 2 Mg 0.000058 0.000207 -0.000056 0.000005 -0.000002 0.000033 3 Cl -0.000021 -0.000311 -0.000005 0.000000 0.000000 -0.000002 4 Cl 0.000230 0.012438 -0.001191 0.000001 -0.000013 0.001772 5 O -0.033634 -0.027834 -0.041139 -0.001999 0.002935 -0.001527 6 C 0.384519 0.389430 0.377262 -0.032225 -0.024878 -0.029518 7 H 0.600140 -0.030450 -0.045559 -0.004807 -0.000120 0.004518 8 H -0.030450 0.527731 -0.038181 0.004417 -0.000795 -0.006078 9 C -0.045559 -0.038181 4.943149 0.383030 0.372078 0.385739 10 H -0.004807 0.004417 0.383030 0.596843 -0.026949 -0.030846 11 H -0.000120 -0.000795 0.372078 -0.026949 0.572479 -0.024184 12 H 0.004518 -0.006078 0.385739 -0.030846 -0.024184 0.550384 13 C -0.001982 0.003732 -0.005274 0.000809 0.000096 -0.000129 14 H -0.001565 0.000007 0.002877 0.003080 -0.000318 -0.000020 15 H 0.000012 -0.000230 -0.000040 -0.000238 0.000002 -0.000017 16 C 0.001966 -0.000053 0.000092 0.000058 0.000009 -0.000009 17 H 0.003440 -0.000257 0.000063 -0.000013 0.000000 -0.000001 18 H -0.000350 0.000002 0.000005 0.000000 -0.000001 0.000000 19 H -0.000023 -0.000018 -0.000001 -0.000001 0.000000 0.000001 20 O -0.000003 0.000003 -0.000005 0.000000 0.000000 -0.000015 21 C -0.000004 -0.000011 -0.000110 -0.000023 0.000001 -0.000132 22 H 0.000015 0.000015 0.000478 0.000169 0.000002 0.000557 23 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000003 -0.000007 -0.000001 0.000000 0.000003 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 33 H 0.000000 -0.000010 -0.000010 0.000001 0.000000 0.000028 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 0.000000 -0.000001 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 -0.000001 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Mg -0.011295 -0.000830 -0.004321 0.002015 -0.000249 -0.000854 2 Mg 0.000051 -0.000032 -0.000037 0.000326 -0.000033 -0.000024 3 Cl 0.000212 -0.000010 -0.000428 -0.004287 0.000027 0.000051 4 Cl 0.000048 -0.000006 -0.000019 -0.000015 -0.000001 0.000000 5 O 0.202476 -0.034581 -0.032096 -0.039238 -0.001582 0.003064 6 C -0.026079 -0.002020 0.004209 -0.006767 0.000317 0.000175 7 H -0.001982 -0.001565 0.000012 0.001966 0.003440 -0.000350 8 H 0.003732 0.000007 -0.000230 -0.000053 -0.000257 0.000002 9 C -0.005274 0.002877 -0.000040 0.000092 0.000063 0.000005 10 H 0.000809 0.003080 -0.000238 0.000058 -0.000013 0.000000 11 H 0.000096 -0.000318 0.000002 0.000009 0.000000 -0.000001 12 H -0.000129 -0.000020 -0.000017 -0.000009 -0.000001 0.000000 13 C 4.735639 0.388577 0.386406 0.378958 -0.031928 -0.026007 14 H 0.388577 0.604125 -0.033881 -0.043474 -0.005154 0.000181 15 H 0.386406 -0.033881 0.597129 -0.045162 0.004801 -0.001096 16 C 0.378958 -0.043474 -0.045162 4.959038 0.386217 0.365085 17 H -0.031928 -0.005154 0.004801 0.386217 0.573937 -0.026800 18 H -0.026007 0.000181 -0.001096 0.365085 -0.026800 0.590428 19 H -0.028682 0.004116 -0.005917 0.384521 -0.026390 -0.022459 20 O -0.002052 0.000016 0.004899 -0.000041 -0.000001 -0.000001 21 C 0.000049 0.000001 0.000456 -0.000008 0.000000 0.000000 22 H 0.000503 -0.000048 -0.000683 0.000028 0.000000 -0.000001 23 H 0.000007 -0.000001 -0.000019 0.000000 0.000000 0.000000 24 C 0.000063 0.000000 -0.000440 0.000001 0.000000 0.000000 25 H -0.000011 0.000000 0.000010 0.000002 0.000000 0.000000 26 H -0.000005 0.000000 0.000025 0.000000 0.000000 0.000000 27 C -0.000199 0.000001 0.000758 -0.000012 0.000000 -0.000001 28 H 0.000003 0.000000 0.000004 0.000000 0.000000 0.000000 29 H -0.000240 0.000000 0.001058 0.000038 0.000000 0.000003 30 H -0.000030 0.000000 0.000209 -0.000001 0.000000 0.000000 31 C -0.000007 0.000001 0.000044 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 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 0.008422 0.087252 -0.010039 -0.004202 -0.000832 -0.015068 2 Mg -0.000162 -0.002379 0.000078 0.000086 -0.000142 -0.000029 3 Cl 0.008987 -0.004832 0.000015 -0.000023 -0.000005 -0.004585 4 Cl -0.000018 -0.002536 0.000206 -0.000436 -0.000008 -0.000058 5 O -0.001308 -0.003392 -0.001531 0.003588 0.000011 0.000044 6 C -0.000241 0.000038 0.000027 -0.000321 0.000000 -0.000001 7 H -0.000023 -0.000003 -0.000004 0.000015 0.000000 0.000000 8 H -0.000018 0.000003 -0.000011 0.000015 0.000000 0.000000 9 C -0.000001 -0.000005 -0.000110 0.000478 0.000001 0.000000 10 H -0.000001 0.000000 -0.000023 0.000169 0.000000 0.000000 11 H 0.000000 0.000000 0.000001 0.000002 0.000000 0.000000 12 H 0.000001 -0.000015 -0.000132 0.000557 0.000000 0.000000 13 C -0.028682 -0.002052 0.000049 0.000503 0.000007 0.000063 14 H 0.004116 0.000016 0.000001 -0.000048 -0.000001 0.000000 15 H -0.005917 0.004899 0.000456 -0.000683 -0.000019 -0.000440 16 C 0.384521 -0.000041 -0.000008 0.000028 0.000000 0.000001 17 H -0.026390 -0.000001 0.000000 0.000000 0.000000 0.000000 18 H -0.022459 -0.000001 0.000000 -0.000001 0.000000 0.000000 19 H 0.506724 -0.000031 -0.000001 0.000001 0.000000 0.000000 20 O -0.000031 8.373587 0.201689 -0.033738 -0.034412 0.189607 21 C -0.000001 0.201689 4.739813 0.386491 0.388627 -0.024927 22 H 0.000001 -0.033738 0.386491 0.598332 -0.033500 0.004184 23 H 0.000000 -0.034412 0.388627 -0.033500 0.601525 -0.002223 24 C 0.000000 0.189607 -0.024927 0.004184 -0.002223 4.758091 25 H -0.000006 -0.027119 0.003513 -0.000233 0.000002 0.393865 26 H 0.000000 -0.033467 -0.001826 0.000005 -0.001443 0.388195 27 C -0.000016 -0.040135 -0.005530 -0.000024 0.002495 0.371490 28 H 0.000000 0.002921 0.000095 0.000002 -0.000314 -0.025460 29 H 0.000040 -0.001418 -0.000094 -0.000012 -0.000015 -0.029772 30 H 0.000000 -0.002076 0.000952 -0.000272 0.003220 -0.031388 31 C 0.000000 -0.040130 0.378007 -0.045388 -0.042246 -0.006045 32 H 0.000000 0.003068 -0.026011 -0.001034 -0.000426 0.000147 33 H 0.000000 -0.001442 -0.029284 -0.005834 0.004124 -0.000234 34 H 0.000000 -0.001819 -0.031034 0.004699 -0.004947 0.000400 35 C 0.000000 -0.000630 -0.000055 -0.000001 -0.000004 -0.001314 36 H 0.000000 0.000008 0.000003 0.000000 0.000000 0.000032 37 H 0.000000 0.000025 0.000003 0.000000 0.000000 -0.000434 38 H 0.000000 0.001553 -0.000565 0.000010 0.000009 0.001482 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 -0.004029 0.001682 -0.000636 -0.000126 0.004377 -0.001303 2 Mg 0.002483 0.000640 -0.000411 0.000007 0.000028 0.000031 3 Cl 0.007786 0.000154 -0.000936 -0.000021 0.000986 -0.000002 4 Cl -0.000131 -0.000007 -0.000004 0.000000 -0.000001 0.000000 5 O 0.000002 -0.000003 -0.000001 0.000000 -0.000015 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.000011 -0.000005 -0.000199 0.000003 -0.000240 -0.000030 14 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 15 H 0.000010 0.000025 0.000758 0.000004 0.001058 0.000209 16 C 0.000002 0.000000 -0.000012 0.000000 0.000038 -0.000001 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000001 0.000000 0.000003 0.000000 19 H -0.000006 0.000000 -0.000016 0.000000 0.000040 0.000000 20 O -0.027119 -0.033467 -0.040135 0.002921 -0.001418 -0.002076 21 C 0.003513 -0.001826 -0.005530 0.000095 -0.000094 0.000952 22 H -0.000233 0.000005 -0.000024 0.000002 -0.000012 -0.000272 23 H 0.000002 -0.001443 0.002495 -0.000314 -0.000015 0.003220 24 C 0.393865 0.388195 0.371490 -0.025460 -0.029772 -0.031388 25 H 0.514886 -0.029358 -0.038210 -0.001026 -0.005693 0.004356 26 H -0.029358 0.589459 -0.045942 -0.000152 0.004502 -0.004652 27 C -0.038210 -0.045942 4.945601 0.373591 0.384907 0.381783 28 H -0.001026 -0.000152 0.373591 0.569956 -0.024237 -0.026895 29 H -0.005693 0.004502 0.384907 -0.024237 0.561773 -0.031513 30 H 0.004356 -0.004652 0.381783 -0.026895 -0.031513 0.599877 31 C -0.000032 0.001841 0.000088 0.000007 -0.000007 0.000065 32 H 0.000002 -0.000334 0.000007 -0.000001 0.000000 0.000000 33 H -0.000015 -0.000010 -0.000008 0.000000 0.000001 0.000000 34 H -0.000266 0.003417 0.000049 0.000000 -0.000001 -0.000012 35 C 0.002648 0.000262 0.000065 0.000002 0.000000 -0.000001 36 H -0.000104 0.000021 -0.000001 0.000000 0.000000 0.000000 37 H 0.001883 0.000204 0.000021 0.000002 -0.000001 0.000000 38 H -0.001682 -0.000067 0.000180 -0.000002 -0.000002 -0.000002 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 31 32 33 34 35 36 1 Mg -0.001127 0.000099 0.007168 -0.002141 0.037617 -0.004822 2 Mg -0.000136 -0.000014 0.000043 0.000350 0.279705 -0.007941 3 Cl -0.000014 0.000000 -0.000016 -0.000001 -0.006301 0.000126 4 Cl -0.004027 0.000034 0.008757 0.000020 -0.007339 -0.000066 5 O -0.000032 -0.000001 -0.000036 -0.000001 0.000000 0.000000 6 C -0.000002 0.000000 0.000004 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000003 0.000000 -0.000010 0.000000 0.000001 0.000000 9 C -0.000007 0.000000 -0.000010 0.000000 0.000000 0.000000 10 H -0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000003 -0.000001 0.000028 0.000000 0.000000 0.000000 13 C -0.000007 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 0.000044 -0.000001 0.000001 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O -0.040130 0.003068 -0.001442 -0.001819 -0.000630 0.000008 21 C 0.378007 -0.026011 -0.029284 -0.031034 -0.000055 0.000003 22 H -0.045388 -0.001034 -0.005834 0.004699 -0.000001 0.000000 23 H -0.042246 -0.000426 0.004124 -0.004947 -0.000004 0.000000 24 C -0.006045 0.000147 -0.000234 0.000400 -0.001314 0.000032 25 H -0.000032 0.000002 -0.000015 -0.000266 0.002648 -0.000104 26 H 0.001841 -0.000334 -0.000010 0.003417 0.000262 0.000021 27 C 0.000088 0.000007 -0.000008 0.000049 0.000065 -0.000001 28 H 0.000007 -0.000001 0.000000 0.000000 0.000002 0.000000 29 H -0.000007 0.000000 0.000001 -0.000001 0.000000 0.000000 30 H 0.000065 0.000000 0.000000 -0.000012 -0.000001 0.000000 31 C 4.958429 0.364078 0.385453 0.387429 -0.000192 -0.000007 32 H 0.364078 0.593208 -0.023609 -0.025827 0.000006 0.000000 33 H 0.385453 -0.023609 0.513820 -0.025290 -0.000163 0.000012 34 H 0.387429 -0.025827 -0.025290 0.559612 0.000063 0.000026 35 C -0.000192 0.000006 -0.000163 0.000063 5.320226 0.369250 36 H -0.000007 0.000000 0.000012 0.000026 0.369250 0.618332 37 H -0.000003 0.000000 0.000005 0.000005 0.370156 -0.032141 38 H 0.000596 0.000038 -0.000068 0.001454 0.356627 -0.027648 39 C 0.000000 0.000000 0.000000 0.000000 -0.002798 -0.000052 40 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000007 41 H 0.000000 0.000000 0.000000 0.000000 0.000009 -0.000012 42 H 0.000000 0.000000 0.000000 0.000000 0.000071 0.000002 37 38 39 40 41 42 1 Mg -0.005406 0.008746 0.004392 0.000675 0.000383 -0.002840 2 Mg -0.011442 -0.025161 0.345978 -0.017851 -0.017563 -0.012135 3 Cl -0.000466 -0.001075 -0.001990 -0.000028 0.000033 -0.000066 4 Cl 0.000134 -0.000839 -0.001803 0.000028 -0.000048 -0.000134 5 O 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 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 -0.000001 0.000000 0.000000 -0.000001 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000025 0.001553 0.000000 0.000000 0.000000 0.000000 21 C 0.000003 -0.000565 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000009 0.000000 0.000000 0.000000 0.000000 24 C -0.000434 0.001482 0.000000 0.000000 0.000000 0.000000 25 H 0.001883 -0.001682 0.000000 0.000000 0.000000 0.000000 26 H 0.000204 -0.000067 0.000000 0.000000 0.000000 0.000000 27 C 0.000021 0.000180 0.000000 0.000000 0.000000 0.000000 28 H 0.000002 -0.000002 0.000000 0.000000 0.000000 0.000000 29 H -0.000001 -0.000002 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 31 C -0.000003 0.000596 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000038 0.000000 0.000000 0.000000 0.000000 33 H 0.000005 -0.000068 0.000000 0.000000 0.000000 0.000000 34 H 0.000005 0.001454 0.000000 0.000000 0.000000 0.000000 35 C 0.370156 0.356627 -0.002798 -0.000004 0.000009 0.000071 36 H -0.032141 -0.027648 -0.000052 -0.000007 -0.000012 0.000002 37 H 0.640591 -0.032497 0.000050 -0.000005 -0.000001 0.000000 38 H -0.032497 0.669719 0.000073 -0.000001 -0.000001 0.000000 39 C 0.000050 0.000073 5.265685 0.366210 0.366507 0.367547 40 H -0.000005 -0.000001 0.366210 0.626157 -0.031147 -0.029587 41 H -0.000001 -0.000001 0.366507 -0.031147 0.625456 -0.029655 42 H 0.000000 0.000000 0.367547 -0.029587 -0.029655 0.621504 Mulliken charges: 1 1 Mg 0.943946 2 Mg 0.847681 3 Cl -0.518515 4 Cl -0.523223 5 O -0.623329 6 C 0.035544 7 H 0.119873 8 H 0.169162 9 C -0.330466 10 H 0.109263 11 H 0.129823 12 H 0.143427 13 C 0.036291 14 H 0.118958 15 H 0.124601 16 C -0.339286 17 H 0.123608 18 H 0.118600 19 H 0.172461 20 O -0.632992 21 C 0.031157 22 H 0.126588 23 H 0.120515 24 C 0.034376 25 H 0.176476 26 H 0.126858 27 C -0.328967 28 H 0.131641 29 H 0.135306 30 H 0.107655 31 C -0.336639 32 H 0.116573 33 H 0.166611 34 H 0.133813 35 C -0.717905 36 H 0.084987 37 H 0.069316 38 H 0.049123 39 C -0.709799 40 H 0.085559 41 H 0.086037 42 H 0.085292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.943946 2 Mg 0.847681 3 Cl -0.518515 4 Cl -0.523223 5 O -0.623329 6 C 0.324579 9 C 0.052047 13 C 0.279850 16 C 0.075383 20 O -0.632992 21 C 0.278260 24 C 0.337711 27 C 0.045634 31 C 0.080359 35 C -0.514479 39 C -0.452910 Electronic spatial extent (au): = 5624.8549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.0280 Y= 6.2973 Z= -2.3496 Tot= 14.6597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.7543 YY= -118.2828 ZZ= -126.8426 XY= 14.4430 XZ= -0.3864 YZ= 0.2035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2056 YY= 1.6771 ZZ= -6.8827 XY= 14.4430 XZ= -0.3864 YZ= 0.2035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.2904 YYY= 133.6421 ZZZ= -14.4032 XYY= -21.5536 XXY= 26.8210 XXZ= -12.1983 XZZ= 28.6141 YZZ= 48.3241 YYZ= -9.3390 XYZ= -0.8045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3903.1041 YYYY= -2670.0828 ZZZZ= -1843.0069 XXXY= 282.8148 XXXZ= -179.8310 YYYX= 226.8290 YYYZ= 106.0521 ZZZX= -124.1319 ZZZY= 102.0186 XXYY= -1181.2956 XXZZ= -898.6945 YYZZ= -729.7349 XXYZ= 50.6930 YYXZ= -100.3066 ZZXY= 51.5206 N-N= 9.823102069247D+02 E-N=-3.298060894495D+03 KE= 5.553302424678D+02 1\1\GINC-CX1-29-10-3\FOpt\RB3LYP\Gen\C10H26Cl2Mg2O2\SCAN-USER-1\19-Nov -2013\0\\# opt=maxcycle=50 b3lyp/gen geom=connectivity gfinput pseudo= read nosymm\\Title Card Required\\0,1\Mg,-0.6232167521,-0.3565615394,- 0.0185394534\Mg,2.6830031319,-1.1581600465,0.5551528117\Cl,0.790915122 9,-1.1286889358,-1.7122674224\Cl,0.1100272168,-1.1504750022,2.05330217 22\O,-2.5424593633,-1.0065605833,-0.1910061877\C,-3.0787081025,-2.0449 50496,0.6906157362\H,-3.55445355,-2.8053696913,0.0648366966\H,-2.21053 05401,-2.4888118797,1.1812399492\C,-4.0371282412,-1.4575536923,1.71136 99563\H,-4.8906142383,-0.9613216345,1.2382909114\H,-4.426205845,-2.259 8709722,2.3464785958\H,-3.519398751,-0.741205561,2.3551952835\C,-3.331 6915184,-0.7397030207,-1.3853792817\H,-4.3886264136,-0.7478247744,-1.0 992660208\H,-3.0722459231,0.2824427921,-1.6751652327\C,-3.0343598906,- 1.7225003676,-2.5072748954\H,-3.2998520846,-2.7468296532,-2.2302734295 \H,-3.6249051616,-1.4528667423,-3.3892463265\H,-1.9745745597,-1.700654 8338,-2.7758727486\O,-0.9243813257,1.6219460532,-0.2856537808\C,-1.720 2248755,2.39994164,0.6547809723\H,-2.5975287082,1.7816703993,0.8681137 955\H,-2.0654877754,3.2997639194,0.1356553616\C,-0.0530475749,2.407730 422,-1.1661640303\H,0.7967135479,1.7614993415,-1.3890837409\H,0.314463 2133,3.2646962249,-0.5959153507\C,-0.7866906259,2.8197631579,-2.429455 2906\H,-0.1140874178,3.4081692718,-3.0617784556\H,-1.0978175412,1.9395 630842,-2.9995334631\H,-1.6670476835,3.4345073556,-2.215475588\C,-0.95 40673396,2.7298096813,1.9260653968\H,-1.6028039373,3.2988680442,2.6004 967122\H,-0.6324202718,1.8191167663,2.4391179419\H,-0.068020071,3.3362 115897,1.7191024214\C,2.8530481469,0.9698856632,0.6135569531\H,3.58516 35656,1.2670102875,1.380377876\H,3.2183856265,1.4041966932,-0.32949552 77\H,1.9365339877,1.5213767508,0.8762651661\C,3.5703270186,-3.06948479 51,0.6928911317\H,4.3799812921,-3.21258644,-0.0376663003\H,4.012829482 6,-3.2629170201,1.6809097137\H,2.8541776302,-3.884174797,0.5150974713\ \Version=ES64L-G09RevD.01\HF=-578.9732287\RMSD=7.771e-09\RMSF=5.716e-0 6\Dipole=-5.1256149,2.4775652,-0.9244161\Quadrupole=3.8702173,1.246869 3,-5.1170866,10.7379964,-0.2872529,0.1512967\PG=C01 [X(C10H26Cl2Mg2O2) ]\\@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 4 hours 8 minutes 57.3 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 16:54:06 2013.